data_6786 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignment of an oxidized form (Cys51-Cys198) of methionine sulfoxide reductase A from Escherichia coli ; _BMRB_accession_number 6786 _BMRB_flat_file_name bmr6786.str _Entry_type original _Submission_date 2005-08-22 _Accession_date 2005-08-22 _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 Coudevylle Nicolas . . 2 Antoine Mathias . . 3 Boschi-Muller Sandrine . . 4 Branlant Guy . . 5 Cung Manh-Thong . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 583 "13C chemical shifts" 654 "15N chemical shifts" 172 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-02-08 update BMRB 'complete entry citation' 2006-03-10 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C and 15N Resonance Assignment of an Oxidized form Cys(51)-Cys(198) of Methionine Sulfoxide Reductase A from Escherichia Coli ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16505957 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Coudevylle Nicolas . . 2 Antoine Mathias . . 3 Boschi-Muller Sandrine . . 4 Branlant Guy . . 5 Cung Manh-Thong . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 36 _Journal_issue 'Suppl. 5' _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 19 _Page_last 19 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MsrA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MsrA $MsrA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MsrA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MsrA _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 211 _Mol_residue_sequence ; SLFDKKHLVSPADALPGRNT PMPVATLHAVNGHSMTNVPD GMEIAIFAMGCFWGVERLFW QLPGVYSTAAGYTGGYTPNP TYREVSSGDTGHAEAVRIVY DPSVISYEQLLQVFWENHDP AQGMRQGNDHGTQYRSAIYP LTPEQDAAARASLERFQAAM LAADDDRHITTEIANATPFY YAEDDHQQYLHKNPYGYCGI GGIGVSLPPEA ; loop_ _Residue_seq_code _Residue_label 1 SER 2 LEU 3 PHE 4 ASP 5 LYS 6 LYS 7 HIS 8 LEU 9 VAL 10 SER 11 PRO 12 ALA 13 ASP 14 ALA 15 LEU 16 PRO 17 GLY 18 ARG 19 ASN 20 THR 21 PRO 22 MET 23 PRO 24 VAL 25 ALA 26 THR 27 LEU 28 HIS 29 ALA 30 VAL 31 ASN 32 GLY 33 HIS 34 SER 35 MET 36 THR 37 ASN 38 VAL 39 PRO 40 ASP 41 GLY 42 MET 43 GLU 44 ILE 45 ALA 46 ILE 47 PHE 48 ALA 49 MET 50 GLY 51 CYS 52 PHE 53 TRP 54 GLY 55 VAL 56 GLU 57 ARG 58 LEU 59 PHE 60 TRP 61 GLN 62 LEU 63 PRO 64 GLY 65 VAL 66 TYR 67 SER 68 THR 69 ALA 70 ALA 71 GLY 72 TYR 73 THR 74 GLY 75 GLY 76 TYR 77 THR 78 PRO 79 ASN 80 PRO 81 THR 82 TYR 83 ARG 84 GLU 85 VAL 86 SER 87 SER 88 GLY 89 ASP 90 THR 91 GLY 92 HIS 93 ALA 94 GLU 95 ALA 96 VAL 97 ARG 98 ILE 99 VAL 100 TYR 101 ASP 102 PRO 103 SER 104 VAL 105 ILE 106 SER 107 TYR 108 GLU 109 GLN 110 LEU 111 LEU 112 GLN 113 VAL 114 PHE 115 TRP 116 GLU 117 ASN 118 HIS 119 ASP 120 PRO 121 ALA 122 GLN 123 GLY 124 MET 125 ARG 126 GLN 127 GLY 128 ASN 129 ASP 130 HIS 131 GLY 132 THR 133 GLN 134 TYR 135 ARG 136 SER 137 ALA 138 ILE 139 TYR 140 PRO 141 LEU 142 THR 143 PRO 144 GLU 145 GLN 146 ASP 147 ALA 148 ALA 149 ALA 150 ARG 151 ALA 152 SER 153 LEU 154 GLU 155 ARG 156 PHE 157 GLN 158 ALA 159 ALA 160 MET 161 LEU 162 ALA 163 ALA 164 ASP 165 ASP 166 ASP 167 ARG 168 HIS 169 ILE 170 THR 171 THR 172 GLU 173 ILE 174 ALA 175 ASN 176 ALA 177 THR 178 PRO 179 PHE 180 TYR 181 TYR 182 ALA 183 GLU 184 ASP 185 ASP 186 HIS 187 GLN 188 GLN 189 TYR 190 LEU 191 HIS 192 LYS 193 ASN 194 PRO 195 TYR 196 GLY 197 TYR 198 CYS 199 GLY 200 ILE 201 GLY 202 GLY 203 ILE 204 GLY 205 VAL 206 SER 207 LEU 208 PRO 209 PRO 210 GLU 211 ALA 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 6090 MsrA 100.00 211 99.05 99.05 1.09e-153 PDB 1FF3 "Structure Of The Peptide Methionine Sulfoxide Reductase From Escherichia Coli" 100.00 211 98.58 98.58 5.53e-152 PDB 2GT3 "Solution Structure And Dynamics Of The Reduced Form Of Methionine Sulfoxide Reductase A From Escherichia Coli, A 23 Kda Protein" 100.00 212 99.05 99.05 1.08e-153 PDB 2IEM "Solution Structure Of An Oxidized Form (Cys51-Cys198) Of E. Coli Methionine Sulfoxide Reductase A (Msra)" 100.00 211 100.00 100.00 4.27e-155 DBJ BAB38620 "peptide methionine sulfoxide reductase [Escherichia coli O157:H7 str. Sakai]" 100.00 212 98.58 98.58 3.04e-152 DBJ BAE78220 "methionine sulfoxide reductase A [Escherichia coli str. K-12 substr. W3110]" 100.00 212 99.05 99.05 1.08e-153 DBJ BAG80049 "peptide methionine sulfoxide reductase [Escherichia coli SE11]" 100.00 212 98.10 98.10 1.14e-151 DBJ BAI28524 "methionine sulfoxide reductase A [Escherichia coli O26:H11 str. 11368]" 100.00 212 99.05 99.05 1.08e-153 DBJ BAI33698 "methionine sulfoxide reductase A [Escherichia coli O103:H2 str. 12009]" 100.00 212 99.05 99.05 1.08e-153 EMBL CAP78740 "Peptide methionine sulfoxide reductase msrA [Escherichia coli LF82]" 100.00 212 98.10 98.10 1.69e-151 EMBL CAQ34570 "methionine sulfoxide reductase A [Escherichia coli BL21(DE3)]" 100.00 212 99.05 99.05 1.08e-153 EMBL CAR01194 "methionine sulfoxide reductase A [Escherichia coli IAI1]" 100.00 212 99.05 99.05 1.08e-153 EMBL CAR05961 "methionine sulfoxide reductase A [Escherichia coli S88]" 100.00 212 99.05 99.05 1.08e-153 EMBL CAR11177 "methionine sulfoxide reductase A [Escherichia coli ED1a]" 100.00 212 98.58 98.58 1.25e-152 GB AAA24399 "peptide methionine sulfoxide reductase [Escherichia coli]" 100.00 212 99.05 99.05 1.08e-153 GB AAA97115 "peptide methionine sulfoxide reductase [Escherichia coli str. K-12 substr. MG1655]" 100.00 212 99.05 99.05 1.08e-153 GB AAC77176 "methionine sulfoxide reductase A [Escherichia coli str. K-12 substr. MG1655]" 100.00 212 99.05 99.05 1.08e-153 GB AAG59417 "peptide methionine sulfoxide reductase [Escherichia coli O157:H7 str. EDL933]" 100.00 212 98.58 98.58 3.04e-152 GB AAN45686 "peptide methionine sulfoxide reductase [Shigella flexneri 2a str. 301]" 100.00 212 99.05 99.05 1.08e-153 REF NP_290851 "methionine sulfoxide reductase A [Escherichia coli O157:H7 str. EDL933]" 100.00 212 98.58 98.58 3.04e-152 REF NP_313224 "methionine sulfoxide reductase A [Escherichia coli O157:H7 str. Sakai]" 100.00 212 98.58 98.58 3.04e-152 REF NP_418640 "methionine sulfoxide reductase A [Escherichia coli str. K-12 substr. MG1655]" 100.00 212 99.05 99.05 1.08e-153 REF NP_709979 "methionine sulfoxide reductase A [Shigella flexneri 2a str. 301]" 100.00 212 99.05 99.05 1.08e-153 REF NP_757164 "methionine sulfoxide reductase A [Escherichia coli CFT073]" 100.00 234 98.10 98.10 1.20e-151 SP A7ZV98 "RecName: Full=Peptide methionine sulfoxide reductase MsrA; Short=Protein-methionine-S-oxide reductase; AltName: Full=Peptide-me" 100.00 212 99.05 99.05 1.08e-153 SP A8A7X5 "RecName: Full=Peptide methionine sulfoxide reductase MsrA; Short=Protein-methionine-S-oxide reductase; AltName: Full=Peptide-me" 100.00 212 99.05 99.05 1.08e-153 SP B1ISY2 "RecName: Full=Peptide methionine sulfoxide reductase MsrA; Short=Protein-methionine-S-oxide reductase; AltName: Full=Peptide-me" 100.00 212 99.05 99.05 1.08e-153 SP B1LRA3 "RecName: Full=Peptide methionine sulfoxide reductase MsrA; Short=Protein-methionine-S-oxide reductase; AltName: Full=Peptide-me" 100.00 212 98.10 98.10 1.02e-151 SP B1XDW8 "RecName: Full=Peptide methionine sulfoxide reductase MsrA; Short=Protein-methionine-S-oxide reductase; AltName: Full=Peptide-me" 100.00 212 99.05 99.05 1.08e-153 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MsrA 'Escherichia coli' 562 Eubacteria . 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 $MsrA '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 $MsrA 1 mM '[U-13C; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DRX _Field_strength 600MHz _Details . save_ ############################# # NMR applied experiments # ############################# save_1H_15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H_15N_HSQC _Sample_label $sample_1 save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNCOCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _Sample_label $sample_1 save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HNCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _Sample_label $sample_1 save_ save_CBCANH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label $sample_1 save_ save_CBCACONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ save_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_1 save_ save_1H_15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '1H 15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCA _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCOCA _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCACO _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCANH _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCACONH _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCH-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNHA _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.1 0.1 pH temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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 . . . 0.251449530 $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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H_15N_HSQC HNCA HNCOCA HNCO HNCACO CBCANH CBCACONH HCCH-TOCSY HNHA stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name MsrA _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 2 LEU CA C 56.182 0.100 1 2 2 2 LEU CB C 42.818 0.100 1 3 2 2 LEU CG C 27.787 0.100 1 4 2 2 LEU CD1 C 25.696 0.100 1 5 3 3 PHE H H 8.141 0.010 1 6 3 3 PHE HA H 4.438 0.010 1 7 3 3 PHE HB2 H 3.010 0.010 1 8 3 3 PHE HB3 H 3.010 0.010 1 9 3 3 PHE C C 175.535 0.100 1 10 3 3 PHE CA C 58.585 0.100 1 11 3 3 PHE CB C 39.686 0.100 1 12 3 3 PHE N N 119.909 0.100 1 13 4 4 ASP H H 7.785 0.010 1 14 4 4 ASP C C 176.470 0.100 1 15 4 4 ASP CA C 54.402 0.100 1 16 4 4 ASP CB C 42.334 0.100 1 17 4 4 ASP N N 122.548 0.100 1 18 5 5 LYS H H 8.229 0.010 1 19 5 5 LYS HA H 4.082 0.010 1 20 5 5 LYS HB2 H 1.981 0.010 1 21 5 5 LYS HB3 H 1.981 0.010 1 22 5 5 LYS HG2 H 1.658 0.010 1 23 5 5 LYS HG3 H 1.658 0.010 1 24 5 5 LYS C C 177.610 0.100 1 25 5 5 LYS CA C 57.495 0.100 1 26 5 5 LYS CB C 33.236 0.100 1 27 5 5 LYS CG C 25.774 0.100 1 28 5 5 LYS CD C 29.825 0.100 1 29 5 5 LYS CE C 42.544 0.100 1 30 5 5 LYS N N 122.460 0.100 1 31 6 6 LYS H H 8.377 0.010 1 32 6 6 LYS HA H 4.545 0.010 1 33 6 6 LYS C C 176.655 0.100 1 34 6 6 LYS CA C 56.980 0.100 1 35 6 6 LYS CB C 32.778 0.100 1 36 6 6 LYS CG C 25.449 0.100 1 37 6 6 LYS CD C 29.997 0.100 1 38 6 6 LYS CE C 42.164 0.100 1 39 6 6 LYS N N 120.834 0.100 1 40 7 7 HIS H H 7.959 0.010 1 41 7 7 HIS HA H 4.540 0.010 1 42 7 7 HIS HB2 H 2.911 0.010 1 43 7 7 HIS HB3 H 2.911 0.010 1 44 7 7 HIS C C 175.345 0.100 1 45 7 7 HIS CA C 55.984 0.100 1 46 7 7 HIS CB C 31.488 0.100 1 47 7 7 HIS N N 118.327 0.100 1 48 8 8 LEU H H 8.012 0.010 1 49 8 8 LEU HA H 4.319 0.010 1 50 8 8 LEU HB2 H 1.540 0.010 1 51 8 8 LEU HB3 H 1.540 0.010 1 52 8 8 LEU HD1 H 0.815 0.010 1 53 8 8 LEU HD2 H 0.815 0.010 1 54 8 8 LEU CA C 54.764 0.100 1 55 8 8 LEU CB C 43.913 0.100 1 56 8 8 LEU CG C 26.080 0.100 1 57 8 8 LEU CD1 C 25.487 0.100 1 58 8 8 LEU CD2 C 25.487 0.100 1 59 8 8 LEU N N 121.963 0.100 1 60 9 9 VAL H H 7.799 0.010 1 61 9 9 VAL HA H 4.001 0.010 1 62 9 9 VAL HB H 2.089 0.010 1 63 9 9 VAL HG1 H 0.931 0.010 1 64 9 9 VAL HG2 H 0.700 0.010 1 65 9 9 VAL C C 174.252 0.100 1 66 9 9 VAL CA C 62.011 0.100 1 67 9 9 VAL CB C 32.979 0.100 1 68 9 9 VAL CG1 C 20.331 0.100 1 69 9 9 VAL CG2 C 21.269 0.100 1 70 9 9 VAL N N 122.696 0.100 1 71 10 10 SER H H 8.488 0.010 1 72 10 10 SER HA H 4.547 0.010 1 73 10 10 SER HB2 H 3.758 0.010 1 74 10 10 SER HB3 H 3.758 0.010 1 75 10 10 SER C C 174.692 0.100 1 76 10 10 SER CA C 56.560 0.100 1 77 10 10 SER CB C 63.558 0.100 1 78 10 10 SER N N 122.197 0.100 1 79 11 11 PRO C C 178.930 0.100 1 80 11 11 PRO CA C 65.700 0.100 1 81 11 11 PRO CB C 31.415 0.100 1 82 11 11 PRO CG C 27.516 0.100 1 83 11 11 PRO CD C 50.383 0.100 1 84 12 12 ALA H H 7.563 0.010 1 85 12 12 ALA HA H 3.928 0.010 1 86 12 12 ALA HB H 1.228 0.010 1 87 12 12 ALA C C 178.659 0.100 1 88 12 12 ALA CA C 54.213 0.100 1 89 12 12 ALA CB C 19.331 0.100 1 90 12 12 ALA N N 117.230 0.100 1 91 13 13 ASP H H 7.397 0.010 1 92 13 13 ASP HA H 4.543 0.010 1 93 13 13 ASP HB2 H 2.542 0.010 1 94 13 13 ASP HB3 H 2.542 0.010 1 95 13 13 ASP C C 175.668 0.100 1 96 13 13 ASP CA C 54.188 0.100 1 97 13 13 ASP CB C 42.520 0.100 1 98 13 13 ASP N N 115.780 0.100 1 99 14 14 ALA H H 6.944 0.010 1 100 14 14 ALA HA H 4.416 0.010 1 101 14 14 ALA HB H 1.218 0.010 1 102 14 14 ALA C C 178.144 0.100 1 103 14 14 ALA CA C 51.705 0.100 1 104 14 14 ALA CB C 20.243 0.100 1 105 14 14 ALA N N 122.504 0.100 1 106 15 15 LEU H H 7.462 0.010 1 107 15 15 LEU HA H 3.630 0.010 1 108 15 15 LEU CA C 54.045 0.100 1 109 15 15 LEU CB C 40.310 0.100 1 110 15 15 LEU N N 119.213 0.100 1 111 16 16 PRO C C 178.651 0.100 1 112 16 16 PRO CA C 64.480 0.100 1 113 16 16 PRO CB C 32.337 0.100 1 114 16 16 PRO CG C 27.624 0.100 1 115 17 17 GLY H H 8.404 0.010 1 116 17 17 GLY HA2 H 3.921 0.010 1 117 17 17 GLY HA3 H 3.151 0.010 1 118 17 17 GLY C C 173.284 0.100 1 119 17 17 GLY CA C 46.154 0.100 1 120 17 17 GLY N N 107.386 0.100 1 121 18 18 ARG H H 7.730 0.010 1 122 18 18 ARG HA H 4.771 0.010 1 123 18 18 ARG HB2 H 3.149 0.010 1 124 18 18 ARG HB3 H 3.149 0.010 1 125 18 18 ARG C C 175.621 0.100 1 126 18 18 ARG CA C 54.689 0.100 1 127 18 18 ARG CB C 29.799 0.100 1 128 18 18 ARG N N 117.406 0.100 1 129 19 19 ASN C C 175.435 0.100 1 130 19 19 ASN CA C 53.525 0.100 1 131 19 19 ASN CB C 39.323 0.100 1 132 20 20 THR H H 6.916 0.010 1 133 20 20 THR HA H 4.492 0.010 1 134 20 20 THR HB H 3.970 0.010 1 135 20 20 THR HG2 H 1.184 0.010 1 136 20 20 THR C C 172.301 0.100 1 137 20 20 THR CA C 58.727 0.100 1 138 20 20 THR CB C 70.100 0.100 1 139 20 20 THR CG2 C 22.200 0.100 1 140 20 20 THR N N 114.242 0.100 1 141 21 21 PRO C C 177.239 0.100 1 142 21 21 PRO CA C 61.964 0.100 1 143 21 21 PRO CB C 33.331 0.100 1 144 21 21 PRO CG C 28.033 0.100 1 145 21 21 PRO CD C 51.545 0.100 1 146 22 22 MET H H 8.689 0.010 1 147 22 22 MET HA H 4.629 0.010 1 148 22 22 MET HE H 2.161 0.010 1 149 22 22 MET C C 175.563 0.100 1 150 22 22 MET CA C 52.873 0.100 1 151 22 22 MET CB C 32.758 0.100 1 152 22 22 MET CE C 17.675 0.100 1 153 22 22 MET N N 124.246 0.100 1 154 23 23 PRO C C 176.812 0.100 1 155 23 23 PRO CA C 63.454 0.100 1 156 23 23 PRO CB C 32.106 0.100 1 157 23 23 PRO CG C 28.499 0.100 1 158 23 23 PRO CD C 51.931 0.100 1 159 24 24 VAL H H 7.977 0.010 1 160 24 24 VAL HA H 4.196 0.010 1 161 24 24 VAL HB H 1.662 0.010 1 162 24 24 VAL HG1 H 0.538 0.010 1 163 24 24 VAL HG2 H 0.787 0.010 1 164 24 24 VAL C C 175.583 0.100 1 165 24 24 VAL CA C 60.997 0.100 1 166 24 24 VAL CB C 35.535 0.100 1 167 24 24 VAL CG1 C 21.785 0.100 1 168 24 24 VAL CG2 C 22.050 0.100 1 169 24 24 VAL N N 123.280 0.100 1 170 25 25 ALA H H 9.579 0.010 1 171 25 25 ALA HA H 4.058 0.010 1 172 25 25 ALA HB H 1.384 0.010 1 173 25 25 ALA C C 177.644 0.100 1 174 25 25 ALA CA C 52.648 0.100 1 175 25 25 ALA CB C 19.784 0.100 1 176 25 25 ALA N N 131.162 0.100 1 177 26 26 THR H H 7.933 0.010 1 178 26 26 THR HA H 3.928 0.010 1 179 26 26 THR HB H 4.009 0.010 1 180 26 26 THR HG2 H 1.194 0.010 1 181 26 26 THR C C 176.323 0.100 1 182 26 26 THR CA C 65.343 0.100 1 183 26 26 THR CB C 69.789 0.100 1 184 26 26 THR CG2 C 23.144 0.100 1 185 26 26 THR N N 111.297 0.100 1 186 27 27 LEU H H 7.647 0.010 1 187 27 27 LEU HA H 4.887 0.010 1 188 27 27 LEU HB2 H 1.500 0.010 1 189 27 27 LEU HB3 H 0.950 0.010 1 190 27 27 LEU HG H 1.428 0.010 1 191 27 27 LEU HD1 H 0.771 0.010 1 192 27 27 LEU HD2 H 0.668 0.010 1 193 27 27 LEU C C 177.161 0.100 1 194 27 27 LEU CA C 53.187 0.100 1 195 27 27 LEU CB C 45.106 0.100 1 196 27 27 LEU CG C 26.450 0.100 1 197 27 27 LEU CD1 C 25.644 0.100 1 198 27 27 LEU CD2 C 22.050 0.100 1 199 27 27 LEU N N 117.993 0.100 1 200 28 28 HIS H H 9.172 0.010 1 201 28 28 HIS HA H 4.089 0.010 1 202 28 28 HIS HB2 H 3.015 0.010 1 203 28 28 HIS HB3 H 2.715 0.010 1 204 28 28 HIS C C 178.532 0.100 1 205 28 28 HIS CA C 58.478 0.100 1 206 28 28 HIS CB C 33.147 0.100 1 207 28 28 HIS N N 125.845 0.100 1 208 29 29 ALA H H 8.460 0.010 1 209 29 29 ALA HA H 3.799 0.010 1 210 29 29 ALA HB H 1.108 0.010 1 211 29 29 ALA C C 177.253 0.100 1 212 29 29 ALA CA C 54.688 0.100 1 213 29 29 ALA CB C 19.666 0.100 1 214 29 29 ALA N N 129.404 0.100 1 215 30 30 VAL H H 7.683 0.010 1 216 30 30 VAL HA H 2.837 0.010 1 217 30 30 VAL HB H 1.162 0.010 1 218 30 30 VAL HG1 H 0.310 0.010 1 219 30 30 VAL HG2 H -0.115 0.010 1 220 30 30 VAL C C 178.113 0.100 1 221 30 30 VAL CA C 63.956 0.100 1 222 30 30 VAL CB C 31.698 0.100 1 223 30 30 VAL CG1 C 20.956 0.100 1 224 30 30 VAL CG2 C 19.238 0.100 1 225 30 30 VAL N N 114.022 0.100 1 226 31 31 ASN H H 7.568 0.010 1 227 31 31 ASN HA H 4.432 0.010 1 228 31 31 ASN HB2 H 2.183 0.010 1 229 31 31 ASN HB3 H 2.183 0.010 1 230 31 31 ASN C C 177.284 0.100 1 231 31 31 ASN CA C 52.102 0.100 1 232 31 31 ASN CB C 39.815 0.100 1 233 31 31 ASN N N 113.043 0.100 1 234 32 32 GLY H H 7.480 0.010 1 235 32 32 GLY C C 174.385 0.100 1 236 32 32 GLY CA C 46.995 0.100 1 237 32 32 GLY N N 105.848 0.100 1 238 33 33 HIS H H 8.146 0.010 1 239 33 33 HIS HA H 4.716 0.010 1 240 33 33 HIS HB2 H 2.655 0.010 1 241 33 33 HIS HB3 H 2.100 0.010 1 242 33 33 HIS C C 174.800 0.100 1 243 33 33 HIS CA C 52.117 0.100 1 244 33 33 HIS CB C 29.090 0.100 1 245 33 33 HIS N N 117.450 0.100 1 246 34 34 SER H H 7.840 0.010 1 247 34 34 SER HA H 4.157 0.010 1 248 34 34 SER HB2 H 3.975 0.010 1 249 34 34 SER HB3 H 3.975 0.010 1 250 34 34 SER C C 177.635 0.100 1 251 34 34 SER CA C 59.160 0.100 1 252 34 34 SER CB C 63.820 0.100 1 253 34 34 SER N N 111.781 0.100 1 254 35 35 MET H H 8.230 0.010 1 255 35 35 MET HA H 4.747 0.010 1 256 35 35 MET HE H 2.258 0.010 1 257 35 35 MET C C 177.983 0.100 1 258 35 35 MET CA C 56.446 0.100 1 259 35 35 MET CB C 33.740 0.100 1 260 35 35 MET CE C 16.580 0.100 1 261 35 35 MET N N 124.514 0.100 1 262 36 36 THR H H 8.062 0.010 1 263 36 36 THR HA H 4.330 0.010 1 264 36 36 THR HB H 4.018 0.010 1 265 36 36 THR HG2 H 0.856 0.010 1 266 36 36 THR C C 175.613 0.100 1 267 36 36 THR CA C 62.467 0.100 1 268 36 36 THR CB C 70.388 0.100 1 269 36 36 THR CG2 C 21.860 0.100 1 270 36 36 THR N N 107.913 0.100 1 271 37 37 ASN H H 8.305 0.010 1 272 37 37 ASN HA H 4.323 0.010 1 273 37 37 ASN HB2 H 2.670 0.010 1 274 37 37 ASN HB3 H 2.670 0.010 1 275 37 37 ASN C C 174.925 0.100 1 276 37 37 ASN CA C 54.674 0.100 1 277 37 37 ASN CB C 39.876 0.100 1 278 37 37 ASN N N 121.732 0.100 1 279 38 38 VAL H H 8.257 0.010 1 280 38 38 VAL HA H 4.071 0.010 1 281 38 38 VAL HB H 1.830 0.010 1 282 38 38 VAL HG1 H 0.507 0.010 1 283 38 38 VAL HG2 H 0.722 0.010 1 284 38 38 VAL C C 173.800 0.100 1 285 38 38 VAL CA C 59.570 0.100 1 286 38 38 VAL CB C 33.160 0.100 1 287 38 38 VAL CG1 C 21.269 0.100 1 288 38 38 VAL CG2 C 21.425 0.100 1 289 38 38 VAL N N 124.697 0.100 1 290 39 39 PRO C C 175.488 0.100 1 291 39 39 PRO CA C 62.864 0.100 1 292 39 39 PRO CB C 32.538 0.100 1 293 39 39 PRO CG C 27.405 0.100 1 294 40 40 ASP H H 8.086 0.010 1 295 40 40 ASP HA H 4.097 0.010 1 296 40 40 ASP HB2 H 2.435 0.010 1 297 40 40 ASP HB3 H 2.435 0.010 1 298 40 40 ASP C C 177.625 0.100 1 299 40 40 ASP CA C 56.602 0.100 1 300 40 40 ASP CB C 41.041 0.100 1 301 40 40 ASP N N 121.112 0.100 1 302 41 41 GLY H H 8.515 0.010 1 303 41 41 GLY HA2 H 4.115 0.010 1 304 41 41 GLY HA3 H 3.513 0.010 1 305 41 41 GLY C C 175.137 0.100 1 306 41 41 GLY CA C 45.572 0.100 1 307 41 41 GLY N N 112.572 0.100 1 308 42 42 MET H H 7.777 0.010 1 309 42 42 MET HA H 4.485 0.010 1 310 42 42 MET HE H 1.741 0.010 1 311 42 42 MET C C 174.696 0.100 1 312 42 42 MET CA C 57.048 0.100 1 313 42 42 MET CB C 32.397 0.100 1 314 42 42 MET CG C 35.920 0.100 1 315 42 42 MET CE C 19.238 0.100 1 316 42 42 MET N N 117.916 0.100 1 317 43 43 GLU H H 8.152 0.010 1 318 43 43 GLU HA H 4.294 0.010 1 319 43 43 GLU HG2 H 1.829 0.010 1 320 43 43 GLU HG3 H 1.829 0.010 1 321 43 43 GLU C C 173.323 0.100 1 322 43 43 GLU CA C 55.046 0.100 1 323 43 43 GLU CB C 34.309 0.100 1 324 43 43 GLU CG C 37.150 0.100 1 325 43 43 GLU N N 118.574 0.100 1 326 44 44 ILE H H 7.489 0.010 1 327 44 44 ILE HA H 5.211 0.010 1 328 44 44 ILE HB H 1.329 0.010 1 329 44 44 ILE HG2 H 0.518 0.010 1 330 44 44 ILE HD1 H 0.669 0.010 1 331 44 44 ILE C C 176.082 0.100 1 332 44 44 ILE CA C 60.012 0.100 1 333 44 44 ILE CB C 41.602 0.100 1 334 44 44 ILE CG1 C 28.930 0.100 1 335 44 44 ILE CG2 C 19.238 0.100 1 336 44 44 ILE CD1 C 15.019 0.100 1 337 44 44 ILE N N 117.494 0.100 1 338 45 45 ALA H H 9.508 0.010 1 339 45 45 ALA HA H 4.882 0.010 1 340 45 45 ALA HB H 1.068 0.010 1 341 45 45 ALA C C 175.481 0.100 1 342 45 45 ALA CA C 50.541 0.100 1 343 45 45 ALA CB C 23.551 0.100 1 344 45 45 ALA N N 128.236 0.100 1 345 46 46 ILE H H 7.349 0.010 1 346 46 46 ILE HA H 4.943 0.010 1 347 46 46 ILE HB H 1.711 0.010 1 348 46 46 ILE HG2 H 0.734 0.010 1 349 46 46 ILE HD1 H 0.636 0.010 1 350 46 46 ILE C C 175.665 0.100 1 351 46 46 ILE CA C 60.266 0.100 1 352 46 46 ILE CB C 40.887 0.100 1 353 46 46 ILE CG2 C 18.925 0.100 1 354 46 46 ILE CD1 C 13.925 0.100 1 355 46 46 ILE N N 118.944 0.100 1 356 47 47 PHE H H 7.888 0.010 1 357 47 47 PHE HB2 H 3.101 0.010 1 358 47 47 PHE HB3 H 2.292 0.010 1 359 47 47 PHE C C 173.637 0.100 1 360 47 47 PHE CA C 55.832 0.100 1 361 47 47 PHE CB C 46.250 0.100 1 362 47 47 PHE N N 123.071 0.100 1 363 48 48 ALA H H 9.421 0.010 1 364 48 48 ALA HA H 5.170 0.010 1 365 48 48 ALA HB H 1.597 0.010 1 366 48 48 ALA C C 176.277 0.100 1 367 48 48 ALA CA C 52.471 0.100 1 368 48 48 ALA CB C 23.339 0.100 1 369 48 48 ALA N N 124.834 0.100 1 370 49 49 MET H H 9.505 0.010 1 371 49 49 MET HE H 1.606 0.010 1 372 49 49 MET C C 173.560 0.100 1 373 49 49 MET CA C 54.831 0.100 1 374 49 49 MET CB C 32.020 0.100 1 375 49 49 MET CE C 16.425 0.100 1 376 49 49 MET N N 121.142 0.100 1 377 50 50 GLY H H 9.496 0.010 1 378 50 50 GLY CA C 43.385 0.100 1 379 50 50 GLY N N 110.069 0.100 1 380 53 53 TRP HA H 4.017 0.010 1 381 53 53 TRP C C 181.159 0.100 1 382 53 53 TRP CA C 57.424 0.100 1 383 53 53 TRP CB C 30.178 0.100 1 384 54 54 GLY H H 7.512 0.010 1 385 54 54 GLY C C 176.448 0.100 1 386 54 54 GLY CA C 46.744 0.100 1 387 54 54 GLY N N 104.578 0.100 1 388 55 55 VAL H H 7.027 0.010 1 389 55 55 VAL HA H 3.408 0.010 1 390 55 55 VAL HB H 1.947 0.010 1 391 55 55 VAL HG1 H 1.225 0.010 1 392 55 55 VAL HG2 H 0.805 0.010 1 393 55 55 VAL C C 177.763 0.100 1 394 55 55 VAL CA C 66.058 0.100 1 395 55 55 VAL CB C 33.021 0.100 1 396 55 55 VAL N N 122.504 0.100 1 397 56 56 GLU H H 8.802 0.010 1 398 56 56 GLU HA H 3.897 0.010 1 399 56 56 GLU HB2 H 2.466 0.010 1 400 56 56 GLU HB3 H 2.466 0.010 1 401 56 56 GLU C C 177.919 0.100 1 402 56 56 GLU CA C 61.635 0.100 1 403 56 56 GLU CB C 29.160 0.100 1 404 56 56 GLU CG C 37.592 0.100 1 405 56 56 GLU N N 119.604 0.100 1 406 57 57 ARG H H 6.286 0.010 1 407 57 57 ARG HA H 3.464 0.010 1 408 57 57 ARG HD2 H 3.015 0.010 1 409 57 57 ARG HD3 H 2.801 0.010 1 410 57 57 ARG C C 176.567 0.100 1 411 57 57 ARG CA C 57.334 0.100 1 412 57 57 ARG CB C 31.198 0.100 1 413 57 57 ARG CG C 26.845 0.100 1 414 57 57 ARG CD C 44.699 0.100 1 415 57 57 ARG N N 115.700 0.100 1 416 58 58 LEU H H 6.823 0.010 1 417 58 58 LEU HA H 3.493 0.010 1 418 58 58 LEU HB2 H 1.297 0.010 1 419 58 58 LEU HB3 H 1.297 0.010 1 420 58 58 LEU HG H 0.801 0.010 1 421 58 58 LEU HD1 H 0.442 0.010 1 422 58 58 LEU HD2 H 0.305 0.010 1 423 58 58 LEU C C 179.013 0.100 1 424 58 58 LEU CA C 57.763 0.100 1 425 58 58 LEU CB C 42.460 0.100 1 426 58 58 LEU CG C 26.564 0.100 1 427 58 58 LEU CD1 C 24.550 0.100 1 428 58 58 LEU CD2 C 25.487 0.100 1 429 58 58 LEU N N 117.406 0.100 1 430 59 59 PHE H H 7.004 0.010 1 431 59 59 PHE HA H 4.331 0.010 1 432 59 59 PHE HB2 H 2.923 0.010 1 433 59 59 PHE HB3 H 2.923 0.010 1 434 59 59 PHE C C 179.335 0.100 1 435 59 59 PHE CA C 62.197 0.100 1 436 59 59 PHE CB C 41.674 0.100 1 437 59 59 PHE N N 110.444 0.100 1 438 60 60 TRP H H 8.526 0.010 1 439 60 60 TRP HA H 4.527 0.010 1 440 60 60 TRP HB2 H 3.777 0.010 1 441 60 60 TRP HB3 H 3.382 0.010 1 442 60 60 TRP C C 178.176 0.100 1 443 60 60 TRP CA C 60.480 0.100 1 444 60 60 TRP CB C 25.304 0.100 1 445 60 60 TRP N N 116.320 0.100 1 446 61 61 GLN H H 6.842 0.010 1 447 61 61 GLN HA H 4.378 0.010 1 448 61 61 GLN HB2 H 2.176 0.010 1 449 61 61 GLN HB3 H 1.831 0.010 1 450 61 61 GLN HG2 H 2.406 0.010 1 451 61 61 GLN HG3 H 2.183 0.010 1 452 61 61 GLN C C 176.663 0.100 1 453 61 61 GLN CA C 56.476 0.100 1 454 61 61 GLN CB C 31.097 0.100 1 455 61 61 GLN CG C 35.769 0.100 1 456 61 61 GLN N N 118.022 0.100 1 457 62 62 LEU H H 7.378 0.010 1 458 62 62 LEU HA H 4.453 0.010 1 459 62 62 LEU HD1 H 0.705 0.010 1 460 62 62 LEU C C 175.500 0.100 1 461 62 62 LEU CA C 53.400 0.100 1 462 62 62 LEU CB C 41.790 0.100 1 463 62 62 LEU CD1 C 22.831 0.100 1 464 62 62 LEU N N 122.241 0.100 1 465 63 63 PRO C C 176.845 0.100 1 466 63 63 PRO CA C 63.951 0.100 1 467 63 63 PRO CB C 31.747 0.100 1 468 63 63 PRO CG C 28.412 0.100 1 469 64 64 GLY H H 8.580 0.010 1 470 64 64 GLY HA2 H 4.315 0.010 1 471 64 64 GLY HA3 H 3.543 0.010 1 472 64 64 GLY C C 175.731 0.100 1 473 64 64 GLY CA C 46.455 0.100 1 474 64 64 GLY N N 109.364 0.100 1 475 65 65 VAL H H 7.683 0.010 1 476 65 65 VAL HA H 4.085 0.010 1 477 65 65 VAL HB H 2.427 0.010 1 478 65 65 VAL HG1 H 0.890 0.010 1 479 65 65 VAL HG2 H 1.050 0.010 1 480 65 65 VAL C C 175.916 0.100 1 481 65 65 VAL CA C 64.617 0.100 1 482 65 65 VAL CB C 31.806 0.100 1 483 65 65 VAL CG1 C 23.029 0.100 1 484 65 65 VAL CG2 C 23.769 0.100 1 485 65 65 VAL N N 122.900 0.100 1 486 66 66 TYR H H 9.601 0.010 1 487 66 66 TYR HA H 4.308 0.010 1 488 66 66 TYR HB2 H 3.106 0.010 1 489 66 66 TYR HB3 H 2.539 0.010 1 490 66 66 TYR C C 176.934 0.100 1 491 66 66 TYR CA C 60.585 0.100 1 492 66 66 TYR CB C 41.425 0.100 1 493 66 66 TYR N N 132.859 0.100 1 494 67 67 SER H H 8.220 0.010 1 495 67 67 SER HA H 3.957 0.010 1 496 67 67 SER HB2 H 3.767 0.010 1 497 67 67 SER HB3 H 3.767 0.010 1 498 67 67 SER C C 171.735 0.100 1 499 67 67 SER CA C 58.047 0.100 1 500 67 67 SER CB C 65.336 0.100 1 501 67 67 SER N N 111.473 0.100 1 502 68 68 THR H H 7.003 0.010 1 503 68 68 THR HA H 5.619 0.010 1 504 68 68 THR HB H 4.414 0.010 1 505 68 68 THR HG2 H 1.322 0.010 1 506 68 68 THR C C 172.761 0.100 1 507 68 68 THR CA C 60.671 0.100 1 508 68 68 THR CB C 73.190 0.100 1 509 68 68 THR CG2 C 23.456 0.100 1 510 68 68 THR N N 110.084 0.100 1 511 69 69 ALA H H 8.044 0.010 1 512 69 69 ALA HA H 4.794 0.010 1 513 69 69 ALA HB H 1.366 0.010 1 514 69 69 ALA C C 176.434 0.100 1 515 69 69 ALA CA C 52.118 0.100 1 516 69 69 ALA CB C 24.001 0.100 1 517 69 69 ALA N N 117.001 0.100 1 518 70 70 ALA H H 9.354 0.010 1 519 70 70 ALA HA H 4.655 0.010 1 520 70 70 ALA HB H 0.272 0.010 1 521 70 70 ALA C C 178.537 0.100 1 522 70 70 ALA CA C 50.947 0.100 1 523 70 70 ALA CB C 18.069 0.100 1 524 70 70 ALA N N 126.329 0.100 1 525 71 71 GLY H H 8.811 0.010 1 526 71 71 GLY HA2 H 3.440 0.010 1 527 71 71 GLY HA3 H 3.175 0.010 1 528 71 71 GLY C C 169.862 0.100 1 529 71 71 GLY CA C 47.571 0.100 1 530 71 71 GLY N N 112.264 0.100 1 531 72 72 TYR H H 8.686 0.010 1 532 72 72 TYR HA H 5.519 0.010 1 533 72 72 TYR C C 175.216 0.100 1 534 72 72 TYR CA C 53.405 0.100 1 535 72 72 TYR CB C 41.531 0.100 1 536 72 72 TYR N N 119.924 0.100 1 537 73 73 THR H H 8.448 0.010 1 538 73 73 THR HA H 4.487 0.010 1 539 73 73 THR HB H 3.828 0.010 1 540 73 73 THR HG2 H 0.328 0.010 1 541 73 73 THR C C 172.874 0.100 1 542 73 73 THR CA C 62.340 0.100 1 543 73 73 THR CB C 69.347 0.100 1 544 73 73 THR N N 116.080 0.100 1 545 74 74 GLY H H 7.471 0.010 1 546 74 74 GLY HA2 H 4.044 0.010 1 547 74 74 GLY HA3 H 3.483 0.010 1 548 74 74 GLY C C 174.339 0.100 1 549 74 74 GLY CA C 44.530 0.100 1 550 74 74 GLY N N 108.702 0.100 1 551 75 75 GLY H H 8.904 0.010 1 552 75 75 GLY C C 174.418 0.100 1 553 75 75 GLY CA C 41.988 0.100 1 554 75 75 GLY N N 112.000 0.100 1 555 76 76 TYR H H 7.563 0.010 1 556 76 76 TYR HA H 4.577 0.010 1 557 76 76 TYR HB2 H 2.128 0.010 1 558 76 76 TYR HB3 H 2.128 0.010 1 559 76 76 TYR C C 176.667 0.100 1 560 76 76 TYR CA C 58.522 0.100 1 561 76 76 TYR CB C 41.431 0.100 1 562 76 76 TYR N N 118.241 0.100 1 563 77 77 THR H H 6.518 0.010 1 564 77 77 THR HA H 4.066 0.010 1 565 77 77 THR HB H 3.295 0.010 1 566 77 77 THR HG2 H 0.821 0.010 1 567 77 77 THR C C 173.022 0.100 1 568 77 77 THR CA C 62.300 0.100 1 569 77 77 THR CB C 72.540 0.100 1 570 77 77 THR N N 116.527 0.100 1 571 80 80 PRO C C 175.144 0.100 1 572 80 80 PRO CA C 62.810 0.100 1 573 80 80 PRO CB C 34.139 0.100 1 574 81 81 THR H H 8.110 0.010 1 575 81 81 THR HA H 4.630 0.010 1 576 81 81 THR HG2 H 1.087 0.010 1 577 81 81 THR C C 176.249 0.100 1 578 81 81 THR CA C 59.085 0.100 1 579 81 81 THR CB C 72.302 0.100 1 580 81 81 THR N N 106.704 0.100 1 581 82 82 TYR H H 11.635 0.010 1 582 82 82 TYR HA H 3.710 0.010 1 583 82 82 TYR HB2 H 2.879 0.010 1 584 82 82 TYR HB3 H 2.879 0.010 1 585 82 82 TYR C C 180.154 0.100 1 586 82 82 TYR CA C 63.620 0.100 1 587 82 82 TYR CB C 38.198 0.100 1 588 82 82 TYR N N 125.770 0.100 1 589 83 83 ARG H H 8.349 0.010 1 590 83 83 ARG HA H 3.729 0.010 1 591 83 83 ARG C C 180.365 0.100 1 592 83 83 ARG CA C 59.367 0.100 1 593 83 83 ARG CB C 30.348 0.100 1 594 83 83 ARG CG C 28.030 0.100 1 595 83 83 ARG CD C 45.537 0.100 1 596 83 83 ARG N N 118.662 0.100 1 597 84 84 GLU H H 7.435 0.010 1 598 84 84 GLU HA H 3.701 0.010 1 599 84 84 GLU C C 180.977 0.100 1 600 84 84 GLU CA C 59.336 0.100 1 601 84 84 GLU CB C 29.875 0.100 1 602 84 84 GLU CG C 37.676 0.100 1 603 84 84 GLU N N 119.203 0.100 1 604 85 85 VAL H H 8.555 0.010 1 605 85 85 VAL HA H 3.264 0.010 1 606 85 85 VAL HB H 1.351 0.010 1 607 85 85 VAL HG1 H 0.418 0.010 1 608 85 85 VAL HG2 H 0.003 0.010 1 609 85 85 VAL C C 180.913 0.100 1 610 85 85 VAL CA C 66.207 0.100 1 611 85 85 VAL CB C 31.377 0.100 1 612 85 85 VAL CG1 C 20.644 0.100 1 613 85 85 VAL CG2 C 21.581 0.100 1 614 85 85 VAL N N 123.083 0.100 1 615 86 86 SER H H 8.451 0.010 1 616 86 86 SER HA H 3.480 0.010 1 617 86 86 SER C C 174.563 0.100 1 618 86 86 SER CA C 60.909 0.100 1 619 86 86 SER CB C 63.412 0.100 1 620 86 86 SER N N 116.349 0.100 1 621 87 87 SER H H 7.184 0.010 1 622 87 87 SER HA H 4.152 0.010 1 623 87 87 SER HB2 H 3.999 0.010 1 624 87 87 SER HB3 H 3.999 0.010 1 625 87 87 SER C C 175.923 0.100 1 626 87 87 SER CA C 60.838 0.100 1 627 87 87 SER CB C 65.557 0.100 1 628 87 87 SER N N 115.560 0.100 1 629 88 88 GLY H H 7.431 0.010 1 630 88 88 GLY HA2 H 4.413 0.010 1 631 88 88 GLY HA3 H 3.465 0.010 1 632 88 88 GLY C C 176.148 0.100 1 633 88 88 GLY CA C 47.132 0.100 1 634 88 88 GLY N N 108.725 0.100 1 635 89 89 ASP H H 8.108 0.010 1 636 89 89 ASP HA H 4.688 0.010 1 637 89 89 ASP HB2 H 3.017 0.010 1 638 89 89 ASP HB3 H 2.445 0.010 1 639 89 89 ASP C C 176.295 0.100 1 640 89 89 ASP CA C 56.460 0.100 1 641 89 89 ASP CB C 40.170 0.100 1 642 89 89 ASP N N 118.190 0.100 1 643 90 90 THR H H 8.164 0.010 1 644 90 90 THR HA H 5.208 0.010 1 645 90 90 THR HB H 3.714 0.010 1 646 90 90 THR HG2 H 0.891 0.010 1 647 90 90 THR C C 176.457 0.100 1 648 90 90 THR CA C 62.116 0.100 1 649 90 90 THR CB C 71.789 0.100 1 650 90 90 THR N N 105.760 0.100 1 651 91 91 GLY H H 6.699 0.010 1 652 91 91 GLY C C 174.082 0.100 1 653 91 91 GLY CA C 46.440 0.100 1 654 91 91 GLY N N 109.355 0.100 1 655 92 92 HIS H H 8.007 0.010 1 656 92 92 HIS C C 175.674 0.100 1 657 92 92 HIS CA C 57.103 0.100 1 658 92 92 HIS CB C 33.464 0.100 1 659 92 92 HIS N N 120.922 0.100 1 660 93 93 ALA H H 9.486 0.010 1 661 93 93 ALA HA H 4.528 0.010 1 662 93 93 ALA HB H 1.208 0.010 1 663 93 93 ALA C C 178.866 0.100 1 664 93 93 ALA CA C 50.632 0.100 1 665 93 93 ALA CB C 20.995 0.100 1 666 93 93 ALA N N 122.285 0.100 1 667 94 94 GLU H H 9.079 0.010 1 668 94 94 GLU C C 177.506 0.100 1 669 94 94 GLU CA C 58.764 0.100 1 670 94 94 GLU N N 120.087 0.100 1 671 95 95 ALA H H 9.588 0.010 1 672 95 95 ALA HA H 5.489 0.010 1 673 95 95 ALA HB H 1.210 0.010 1 674 95 95 ALA C C 175.094 0.100 1 675 95 95 ALA CA C 51.346 0.100 1 676 95 95 ALA CB C 25.749 0.100 1 677 95 95 ALA N N 130.108 0.100 1 678 96 96 VAL H H 8.894 0.010 1 679 96 96 VAL HA H 5.327 0.010 1 680 96 96 VAL HB H 1.793 0.010 1 681 96 96 VAL HG1 H 0.979 0.010 1 682 96 96 VAL HG2 H 0.979 0.010 1 683 96 96 VAL C C 173.400 0.100 1 684 96 96 VAL CA C 59.800 0.100 1 685 96 96 VAL CB C 36.650 0.100 1 686 96 96 VAL CG1 C 22.675 0.100 1 687 96 96 VAL N N 113.846 0.100 1 688 97 97 ARG H H 8.367 0.010 1 689 97 97 ARG HA H 4.312 0.010 1 690 97 97 ARG C C 175.593 0.100 1 691 97 97 ARG CA C 54.058 0.100 1 692 97 97 ARG CB C 32.533 0.100 1 693 97 97 ARG N N 125.537 0.100 1 694 98 98 ILE H H 9.449 0.010 1 695 98 98 ILE HA H 4.538 0.010 1 696 98 98 ILE HB H 1.700 0.010 1 697 98 98 ILE HG12 H 0.609 0.010 1 698 98 98 ILE HG13 H 0.609 0.010 1 699 98 98 ILE HG2 H 0.961 0.010 1 700 98 98 ILE HD1 H -0.460 0.010 1 701 98 98 ILE C C 175.260 0.100 1 702 98 98 ILE CA C 60.398 0.100 1 703 98 98 ILE CB C 41.747 0.100 1 704 98 98 ILE CG1 C 29.460 0.100 1 705 98 98 ILE CD1 C 15.331 0.100 1 706 98 98 ILE N N 130.020 0.100 1 707 99 99 VAL H H 8.506 0.010 1 708 99 99 VAL HA H 5.123 0.010 1 709 99 99 VAL HB H 2.319 0.010 1 710 99 99 VAL HG1 H 0.918 0.010 1 711 99 99 VAL HG2 H 0.918 0.010 1 712 99 99 VAL C C 176.675 0.100 1 713 99 99 VAL CA C 61.304 0.100 1 714 99 99 VAL CB C 32.337 0.100 1 715 99 99 VAL CG1 C 24.230 0.100 1 716 99 99 VAL N N 127.515 0.100 1 717 100 100 TYR H H 9.359 0.010 1 718 100 100 TYR HA H 5.528 0.010 1 719 100 100 TYR HB2 H 2.685 0.010 1 720 100 100 TYR HB3 H 2.685 0.010 1 721 100 100 TYR C C 171.772 0.100 1 722 100 100 TYR CA C 55.238 0.100 1 723 100 100 TYR CB C 42.210 0.100 1 724 100 100 TYR N N 125.872 0.100 1 725 101 101 ASP H H 8.432 0.010 1 726 101 101 ASP HA H 4.966 0.010 1 727 101 101 ASP HB2 H 3.162 0.010 1 728 101 101 ASP HB3 H 2.600 0.010 1 729 101 101 ASP C C 175.990 0.100 1 730 101 101 ASP CA C 49.970 0.100 1 731 101 101 ASP N N 120.219 0.100 1 732 102 102 PRO C C 178.464 0.100 1 733 102 102 PRO CA C 63.555 0.100 1 734 102 102 PRO CB C 32.521 0.100 1 735 102 102 PRO CG C 27.956 0.100 1 736 103 103 SER H H 8.377 0.010 1 737 103 103 SER HA H 4.328 0.010 1 738 103 103 SER HB2 H 3.896 0.010 1 739 103 103 SER HB3 H 3.896 0.010 1 740 103 103 SER C C 174.603 0.100 1 741 103 103 SER CA C 60.670 0.100 1 742 103 103 SER CB C 63.913 0.100 1 743 103 103 SER N N 115.516 0.100 1 744 104 104 VAL H H 8.166 0.010 1 745 104 104 VAL HA H 4.010 0.010 1 746 104 104 VAL HB H 1.960 0.010 1 747 104 104 VAL HG1 H 0.882 0.010 1 748 104 104 VAL HG2 H 0.882 0.010 1 749 104 104 VAL C C 175.372 0.100 1 750 104 104 VAL CA C 64.490 0.100 1 751 104 104 VAL CB C 35.310 0.100 1 752 104 104 VAL CG1 C 21.770 0.100 1 753 104 104 VAL N N 123.315 0.100 1 754 105 105 ILE H H 8.677 0.010 1 755 105 105 ILE HA H 4.625 0.010 1 756 105 105 ILE HG2 H 0.852 0.010 1 757 105 105 ILE HD1 H 0.770 0.010 1 758 105 105 ILE C C 171.346 0.100 1 759 105 105 ILE CA C 59.578 0.100 1 760 105 105 ILE CB C 41.960 0.100 1 761 105 105 ILE CG1 C 30.876 0.100 1 762 105 105 ILE CG2 C 16.420 0.100 1 763 105 105 ILE CD1 C 15.800 0.100 1 764 105 105 ILE N N 122.078 0.100 1 765 106 106 SER H H 8.296 0.010 1 766 106 106 SER HA H 4.850 0.010 1 767 106 106 SER HB2 H 4.425 0.010 1 768 106 106 SER HB3 H 3.997 0.010 1 769 106 106 SER C C 176.406 0.100 1 770 106 106 SER CA C 56.404 0.100 1 771 106 106 SER CB C 67.169 0.100 1 772 106 106 SER N N 119.182 0.100 1 773 107 107 TYR H H 9.384 0.010 1 774 107 107 TYR HA H 4.482 0.010 1 775 107 107 TYR HB2 H 3.499 0.010 1 776 107 107 TYR HB3 H 2.778 0.010 1 777 107 107 TYR C C 178.113 0.100 1 778 107 107 TYR CA C 62.686 0.100 1 779 107 107 TYR CB C 38.310 0.100 1 780 107 107 TYR N N 122.241 0.100 1 781 108 108 GLU H H 8.494 0.010 1 782 108 108 GLU HA H 4.595 0.010 1 783 108 108 GLU C C 180.140 0.100 1 784 108 108 GLU CA C 60.666 0.100 1 785 108 108 GLU CB C 29.301 0.100 1 786 108 108 GLU N N 116.100 0.100 1 787 109 109 GLN H H 7.901 0.010 1 788 109 109 GLN HA H 4.011 0.010 1 789 109 109 GLN HB2 H 2.056 0.010 1 790 109 109 GLN HB3 H 1.852 0.010 1 791 109 109 GLN HG2 H 2.371 0.010 1 792 109 109 GLN HG3 H 2.371 0.010 1 793 109 109 GLN C C 180.140 0.100 1 794 109 109 GLN CA C 59.551 0.100 1 795 109 109 GLN CB C 29.595 0.100 1 796 109 109 GLN CG C 36.076 0.100 1 797 109 109 GLN N N 120.380 0.100 1 798 110 110 LEU H H 7.843 0.010 1 799 110 110 LEU HA H 3.921 0.010 1 800 110 110 LEU HB2 H 1.925 0.010 1 801 110 110 LEU HB3 H 0.962 0.010 1 802 110 110 LEU HG H 1.455 0.010 1 803 110 110 LEU HD1 H -0.128 0.010 1 804 110 110 LEU HD2 H 0.710 0.010 1 805 110 110 LEU C C 179.122 0.100 1 806 110 110 LEU CA C 58.836 0.100 1 807 110 110 LEU CB C 41.316 0.100 1 808 110 110 LEU CG C 27.178 0.100 1 809 110 110 LEU CD1 C 25.800 0.100 1 810 110 110 LEU CD2 C 24.394 0.100 1 811 110 110 LEU N N 121.877 0.100 1 812 111 111 LEU H H 8.332 0.010 1 813 111 111 LEU HA H 3.568 0.010 1 814 111 111 LEU HD1 H 0.750 0.010 1 815 111 111 LEU HD2 H 0.750 0.010 1 816 111 111 LEU C C 178.472 0.100 1 817 111 111 LEU CA C 57.348 0.100 1 818 111 111 LEU CB C 42.103 0.100 1 819 111 111 LEU CG C 26.949 0.100 1 820 111 111 LEU N N 118.420 0.100 1 821 112 112 GLN H H 7.480 0.010 1 822 112 112 GLN HA H 4.026 0.010 1 823 112 112 GLN HB2 H 2.076 0.010 1 824 112 112 GLN HB3 H 2.076 0.010 1 825 112 112 GLN HG2 H 2.447 0.010 1 826 112 112 GLN HG3 H 2.330 0.010 1 827 112 112 GLN C C 177.727 0.100 1 828 112 112 GLN CA C 59.848 0.100 1 829 112 112 GLN CB C 28.259 0.100 1 830 112 112 GLN CG C 33.789 0.100 1 831 112 112 GLN N N 118.153 0.100 1 832 113 113 VAL H H 7.147 0.010 1 833 113 113 VAL HA H 3.262 0.010 1 834 113 113 VAL HB H 2.151 0.010 1 835 113 113 VAL HG1 H 0.217 0.010 1 836 113 113 VAL HG2 H 0.890 0.010 1 837 113 113 VAL C C 179.192 0.100 1 838 113 113 VAL CA C 66.486 0.100 1 839 113 113 VAL CB C 31.401 0.100 1 840 113 113 VAL CG1 C 22.519 0.100 1 841 113 113 VAL CG2 C 22.675 0.100 1 842 113 113 VAL N N 118.285 0.100 1 843 114 114 PHE H H 7.800 0.010 1 844 114 114 PHE HA H 3.982 0.010 1 845 114 114 PHE HB2 H 1.658 0.010 1 846 114 114 PHE HB3 H 1.658 0.010 1 847 114 114 PHE C C 177.422 0.100 1 848 114 114 PHE CA C 60.926 0.100 1 849 114 114 PHE CB C 38.457 0.100 1 850 114 114 PHE N N 121.095 0.100 1 851 115 115 TRP H H 8.467 0.010 1 852 115 115 TRP HA H 4.638 0.010 1 853 115 115 TRP HB2 H 2.800 0.010 1 854 115 115 TRP HB3 H 2.800 0.010 1 855 115 115 TRP C C 177.629 0.100 1 856 115 115 TRP CA C 60.278 0.100 1 857 115 115 TRP CB C 30.178 0.100 1 858 115 115 TRP N N 119.039 0.100 1 859 116 116 GLU H H 7.561 0.010 1 860 116 116 GLU HA H 4.342 0.010 1 861 116 116 GLU C C 179.013 0.100 1 862 116 116 GLU CA C 57.692 0.100 1 863 116 116 GLU CB C 30.806 0.100 1 864 116 116 GLU CG C 38.121 0.100 1 865 116 116 GLU N N 108.198 0.100 1 866 117 117 ASN H H 7.045 0.010 1 867 117 117 ASN HA H 4.838 0.010 1 868 117 117 ASN HB2 H 2.660 0.010 1 869 117 117 ASN HB3 H 2.284 0.010 1 870 117 117 ASN CA C 54.331 0.100 1 871 117 117 ASN CB C 41.618 0.100 1 872 117 117 ASN N N 113.187 0.100 1 873 118 118 HIS H H 7.532 0.010 1 874 118 118 HIS HA H 4.535 0.010 1 875 118 118 HIS CA C 55.669 0.100 1 876 118 118 HIS CB C 30.702 0.100 1 877 118 118 HIS N N 113.964 0.100 1 878 119 119 ASP H H 8.953 0.010 1 879 119 119 ASP N N 119.718 0.100 1 880 120 120 PRO C C 175.536 0.100 1 881 120 120 PRO CA C 63.987 0.100 1 882 120 120 PRO CB C 32.786 0.100 1 883 120 120 PRO CG C 27.616 0.100 1 884 121 121 ALA H H 8.358 0.010 1 885 121 121 ALA HA H 4.990 0.010 1 886 121 121 ALA HB H 1.154 0.010 1 887 121 121 ALA C C 177.726 0.100 1 888 121 121 ALA CA C 51.726 0.100 1 889 121 121 ALA CB C 20.975 0.100 1 890 121 121 ALA N N 124.394 0.100 1 891 122 122 GLN C C 177.242 0.100 1 892 122 122 GLN CA C 56.723 0.100 1 893 122 122 GLN CB C 30.357 0.100 1 894 122 122 GLN CG C 35.023 0.100 1 895 123 123 GLY H H 8.348 0.010 1 896 123 123 GLY C C 176.359 0.100 1 897 123 123 GLY CA C 46.061 0.100 1 898 123 123 GLY N N 109.947 0.100 1 899 124 124 MET HE H 2.021 0.010 1 900 124 124 MET CE C 18.925 0.100 1 901 125 125 ARG H H 8.086 0.010 1 902 125 125 ARG HA H 4.684 0.010 1 903 125 125 ARG C C 174.730 0.100 1 904 125 125 ARG CA C 56.041 0.100 1 905 125 125 ARG CB C 32.218 0.100 1 906 125 125 ARG N N 120.179 0.100 1 907 126 126 GLN H H 8.466 0.010 1 908 126 126 GLN HA H 4.410 0.010 1 909 126 126 GLN N N 121.034 0.100 1 910 130 130 HIS C C 174.981 0.100 1 911 130 130 HIS CA C 56.419 0.100 1 912 130 130 HIS CB C 32.584 0.100 1 913 131 131 GLY H H 8.257 0.010 1 914 131 131 GLY C C 175.408 0.100 1 915 131 131 GLY CA C 45.759 0.100 1 916 131 131 GLY N N 110.902 0.100 1 917 132 132 THR H H 8.562 0.010 1 918 132 132 THR HA H 4.155 0.010 1 919 132 132 THR C C 177.206 0.100 1 920 132 132 THR CA C 64.199 0.100 1 921 132 132 THR CB C 70.015 0.100 1 922 132 132 THR N N 112.264 0.100 1 923 133 133 GLN H H 10.017 0.010 1 924 133 133 GLN C C 174.880 0.100 1 925 133 133 GLN CA C 56.760 0.100 1 926 133 133 GLN CB C 27.458 0.100 1 927 133 133 GLN CG C 31.352 0.100 1 928 133 133 GLN N N 123.979 0.100 1 929 134 134 TYR H H 7.239 0.010 1 930 134 134 TYR HA H 5.091 0.010 1 931 134 134 TYR C C 175.118 0.100 1 932 134 134 TYR CA C 56.170 0.100 1 933 134 134 TYR N N 119.560 0.100 1 934 136 136 SER C C 177.021 0.100 1 935 136 136 SER CA C 56.905 0.100 1 936 136 136 SER CB C 62.646 0.100 1 937 137 137 ALA H H 10.234 0.010 1 938 137 137 ALA HA H 5.135 0.010 1 939 137 137 ALA HB H 1.090 0.010 1 940 137 137 ALA C C 174.313 0.100 1 941 137 137 ALA CA C 53.183 0.100 1 942 137 137 ALA CB C 23.856 0.100 1 943 137 137 ALA N N 133.157 0.100 1 944 138 138 ILE H H 8.289 0.010 1 945 138 138 ILE HA H 3.728 0.010 1 946 138 138 ILE C C 174.378 0.100 1 947 138 138 ILE CA C 61.447 0.100 1 948 138 138 ILE CB C 41.674 0.100 1 949 138 138 ILE N N 118.942 0.100 1 950 139 139 TYR H H 6.472 0.010 1 951 139 139 TYR HA H 5.882 0.010 1 952 139 139 TYR HB2 H 2.546 0.010 1 953 139 139 TYR HB3 H 2.546 0.010 1 954 139 139 TYR C C 174.539 0.100 1 955 139 139 TYR CA C 54.000 0.100 1 956 139 139 TYR CB C 39.420 0.100 1 957 139 139 TYR N N 123.383 0.100 1 958 140 140 PRO C C 177.726 0.100 1 959 140 140 PRO CA C 63.454 0.100 1 960 140 140 PRO CB C 33.995 0.100 1 961 140 140 PRO CG C 29.030 0.100 1 962 141 141 LEU H H 8.696 0.010 1 963 141 141 LEU HA H 4.367 0.010 1 964 141 141 LEU HD1 H 0.780 0.010 1 965 141 141 LEU C C 177.339 0.100 1 966 141 141 LEU CA C 55.844 0.100 1 967 141 141 LEU CB C 45.396 0.100 1 968 141 141 LEU CG C 29.084 0.100 1 969 141 141 LEU CD1 C 26.118 0.100 1 970 141 141 LEU N N 122.933 0.100 1 971 142 142 THR H H 7.019 0.010 1 972 142 142 THR HA H 4.880 0.010 1 973 142 142 THR HB H 4.700 0.010 1 974 142 142 THR HG2 H 1.075 0.010 1 975 142 142 THR C C 173.851 0.100 1 976 142 142 THR CA C 57.896 0.100 1 977 142 142 THR CB C 70.781 0.100 1 978 142 142 THR N N 107.675 0.100 1 979 143 143 PRO C C 179.947 0.100 1 980 143 143 PRO CA C 65.051 0.100 1 981 143 143 PRO CB C 32.438 0.100 1 982 143 143 PRO CG C 28.361 0.100 1 983 144 144 GLU H H 8.661 0.010 1 984 144 144 GLU HA H 4.027 0.010 1 985 144 144 GLU HB2 H 1.911 0.010 1 986 144 144 GLU HB3 H 1.911 0.010 1 987 144 144 GLU HG2 H 2.415 0.010 1 988 144 144 GLU HG3 H 2.104 0.010 1 989 144 144 GLU C C 181.395 0.100 1 990 144 144 GLU CA C 61.251 0.100 1 991 144 144 GLU CB C 28.939 0.100 1 992 144 144 GLU CG C 37.909 0.100 1 993 144 144 GLU N N 118.823 0.100 1 994 145 145 GLN H H 7.928 0.010 1 995 145 145 GLN HA H 3.983 0.010 1 996 145 145 GLN C C 178.369 0.100 1 997 145 145 GLN CA C 59.252 0.100 1 998 145 145 GLN CB C 29.088 0.100 1 999 145 145 GLN CG C 33.046 0.100 1 1000 145 145 GLN N N 120.532 0.100 1 1001 146 146 ASP H H 8.127 0.010 1 1002 146 146 ASP HA H 4.045 0.010 1 1003 146 146 ASP HB2 H 2.798 0.010 1 1004 146 146 ASP HB3 H 2.449 0.010 1 1005 146 146 ASP C C 177.801 0.100 1 1006 146 146 ASP CA C 58.820 0.100 1 1007 146 146 ASP CB C 43.269 0.100 1 1008 146 146 ASP N N 120.746 0.100 1 1009 147 147 ALA H H 8.118 0.010 1 1010 147 147 ALA HA H 4.078 0.010 1 1011 147 147 ALA HB H 1.508 0.010 1 1012 147 147 ALA C C 181.907 0.100 1 1013 147 147 ALA CA C 55.865 0.100 1 1014 147 147 ALA CB C 18.640 0.100 1 1015 147 147 ALA N N 119.296 0.100 1 1016 148 148 ALA H H 7.720 0.010 1 1017 148 148 ALA HA H 4.263 0.010 1 1018 148 148 ALA HB H 1.697 0.010 1 1019 148 148 ALA C C 181.911 0.100 1 1020 148 148 ALA CA C 55.260 0.100 1 1021 148 148 ALA CB C 19.220 0.100 1 1022 148 148 ALA N N 120.615 0.100 1 1023 149 149 ALA H H 9.505 0.010 1 1024 149 149 ALA HA H 4.261 0.010 1 1025 149 149 ALA HB H 1.711 0.010 1 1026 149 149 ALA C C 181.750 0.100 1 1027 149 149 ALA CA C 55.904 0.100 1 1028 149 149 ALA CB C 19.649 0.100 1 1029 149 149 ALA N N 123.515 0.100 1 1030 150 150 ARG H H 8.589 0.010 1 1031 150 150 ARG HA H 3.830 0.010 1 1032 150 150 ARG C C 179.799 0.100 1 1033 150 150 ARG CA C 60.858 0.100 1 1034 150 150 ARG CB C 30.039 0.100 1 1035 150 150 ARG CD C 43.269 0.100 1 1036 150 150 ARG N N 119.340 0.100 1 1037 151 151 ALA H H 7.994 0.010 1 1038 151 151 ALA HA H 4.310 0.010 1 1039 151 151 ALA HB H 1.536 0.010 1 1040 151 151 ALA C C 181.218 0.100 1 1041 151 151 ALA CA C 55.689 0.100 1 1042 151 151 ALA CB C 18.293 0.100 1 1043 151 151 ALA N N 121.784 0.100 1 1044 152 152 SER H H 8.367 0.010 1 1045 152 152 SER HA H 4.127 0.010 1 1046 152 152 SER C C 175.811 0.100 1 1047 152 152 SER CA C 62.259 0.100 1 1048 152 152 SER CB C 63.467 0.100 1 1049 152 152 SER N N 114.901 0.100 1 1050 153 153 LEU H H 7.790 0.010 1 1051 153 153 LEU HA H 4.035 0.010 1 1052 153 153 LEU C C 178.841 0.100 1 1053 153 153 LEU CA C 60.067 0.100 1 1054 153 153 LEU N N 126.903 0.100 1 1055 154 154 GLU H H 7.161 0.010 1 1056 154 154 GLU HA H 3.906 0.010 1 1057 154 154 GLU HB2 H 2.138 0.010 1 1058 154 154 GLU HB3 H 2.138 0.010 1 1059 154 154 GLU N N 117.853 0.100 1 1060 156 156 PHE C C 178.082 0.100 1 1061 156 156 PHE CA C 62.788 0.100 1 1062 156 156 PHE CB C 38.222 0.100 1 1063 157 157 GLN H H 8.583 0.010 1 1064 157 157 GLN HA H 3.966 0.010 1 1065 157 157 GLN C C 179.228 0.100 1 1066 157 157 GLN CA C 58.873 0.100 1 1067 157 157 GLN CB C 29.714 0.100 1 1068 157 157 GLN N N 118.334 0.100 1 1069 158 158 ALA H H 7.296 0.010 1 1070 158 158 ALA HA H 4.050 0.010 1 1071 158 158 ALA HB H 1.376 0.010 1 1072 158 158 ALA C C 176.690 0.100 1 1073 158 158 ALA CA C 55.212 0.100 1 1074 158 158 ALA CB C 18.465 0.100 1 1075 158 158 ALA N N 120.234 0.100 1 1076 159 159 ALA H H 7.761 0.010 1 1077 159 159 ALA HA H 4.048 0.010 1 1078 159 159 ALA C C 178.097 0.100 1 1079 159 159 ALA CA C 53.744 0.100 1 1080 159 159 ALA CB C 19.390 0.100 1 1081 159 159 ALA N N 123.720 0.100 1 1082 160 160 MET C C 178.824 0.100 1 1083 160 160 MET CA C 60.530 0.100 1 1084 161 161 LEU H H 7.574 0.010 1 1085 161 161 LEU HA H 4.011 0.010 1 1086 161 161 LEU C C 181.695 0.100 1 1087 161 161 LEU CA C 58.294 0.100 1 1088 161 161 LEU CB C 41.943 0.100 1 1089 161 161 LEU CG C 27.976 0.100 1 1090 161 161 LEU CD1 C 25.619 0.100 1 1091 161 161 LEU CD2 C 24.890 0.100 1 1092 161 161 LEU N N 119.940 0.100 1 1093 162 162 ALA H H 7.891 0.010 1 1094 162 162 ALA HA H 4.090 0.010 1 1095 162 162 ALA HB H 1.388 0.010 1 1096 162 162 ALA C C 178.313 0.100 1 1097 162 162 ALA CA C 54.413 0.100 1 1098 162 162 ALA CB C 18.178 0.100 1 1099 162 162 ALA N N 122.182 0.100 1 1100 163 163 ALA H H 7.360 0.010 1 1101 163 163 ALA HA H 4.353 0.010 1 1102 163 163 ALA HB H 1.362 0.010 1 1103 163 163 ALA C C 176.858 0.100 1 1104 163 163 ALA CA C 51.763 0.100 1 1105 163 163 ALA CB C 19.046 0.100 1 1106 163 163 ALA N N 121.142 0.100 1 1107 164 164 ASP H H 7.866 0.010 1 1108 164 164 ASP HA H 4.176 0.010 1 1109 164 164 ASP HB2 H 2.618 0.010 1 1110 164 164 ASP HB3 H 2.639 0.010 1 1111 164 164 ASP C C 174.554 0.100 1 1112 164 164 ASP CA C 55.984 0.100 1 1113 164 164 ASP CB C 39.598 0.100 1 1114 164 164 ASP N N 115.333 0.100 1 1115 165 165 ASP H H 8.017 0.010 1 1116 165 165 ASP HA H 4.603 0.010 1 1117 165 165 ASP HB2 H 2.233 0.010 1 1118 165 165 ASP HB3 H 2.233 0.010 1 1119 165 165 ASP C C 175.749 0.100 1 1120 165 165 ASP CA C 53.276 0.100 1 1121 165 165 ASP CB C 41.795 0.100 1 1122 165 165 ASP N N 119.534 0.100 1 1123 166 166 ASP H H 7.990 0.010 1 1124 166 166 ASP HA H 4.370 0.010 1 1125 166 166 ASP HB2 H 2.573 0.010 1 1126 166 166 ASP HB3 H 2.573 0.010 1 1127 166 166 ASP C C 177.443 0.100 1 1128 166 166 ASP CA C 53.902 0.100 1 1129 166 166 ASP CB C 40.881 0.100 1 1130 166 166 ASP N N 122.318 0.100 1 1131 167 167 ARG H H 7.602 0.010 1 1132 167 167 ARG HA H 4.105 0.010 1 1133 167 167 ARG C C 176.482 0.100 1 1134 167 167 ARG CA C 57.096 0.100 1 1135 167 167 ARG CB C 32.466 0.100 1 1136 167 167 ARG CG C 27.808 0.100 1 1137 167 167 ARG CD C 44.277 0.100 1 1138 167 167 ARG N N 119.946 0.100 1 1139 168 168 HIS H H 8.376 0.010 1 1140 168 168 HIS HA H 4.661 0.010 1 1141 168 168 HIS HB2 H 3.042 0.010 1 1142 168 168 HIS HB3 H 3.042 0.010 1 1143 168 168 HIS C C 175.560 0.100 1 1144 168 168 HIS CA C 55.200 0.100 1 1145 168 168 HIS CB C 30.300 0.100 1 1146 168 168 HIS N N 118.881 0.100 1 1147 169 169 ILE H H 8.737 0.010 1 1148 169 169 ILE HA H 3.773 0.010 1 1149 169 169 ILE HB H 1.753 0.010 1 1150 169 169 ILE HD1 H 0.930 0.010 1 1151 169 169 ILE C C 175.633 0.100 1 1152 169 169 ILE CA C 63.740 0.100 1 1153 169 169 ILE CD1 C 15.644 0.100 1 1154 169 169 ILE N N 125.845 0.100 1 1155 171 171 THR H H 7.745 0.010 1 1156 171 171 THR CA C 65.073 0.100 1 1157 171 171 THR N N 122.823 0.100 1 1158 172 172 GLU H H 8.229 0.010 1 1159 172 172 GLU HA H 4.272 0.010 1 1160 172 172 GLU HG2 H 1.832 0.010 1 1161 172 172 GLU HG3 H 1.832 0.010 1 1162 172 172 GLU C C 174.783 0.100 1 1163 172 172 GLU CA C 55.152 0.100 1 1164 172 172 GLU CB C 32.034 0.100 1 1165 172 172 GLU CG C 36.770 0.100 1 1166 172 172 GLU N N 129.515 0.100 1 1167 173 173 ILE H H 8.164 0.010 1 1168 173 173 ILE HA H 4.881 0.010 1 1169 173 173 ILE HB H 1.631 0.010 1 1170 173 173 ILE HG2 H 0.619 0.010 1 1171 173 173 ILE HD1 H 0.817 0.010 1 1172 173 173 ILE C C 175.660 0.100 1 1173 173 173 ILE CA C 61.270 0.100 1 1174 173 173 ILE CB C 38.326 0.100 1 1175 173 173 ILE CG1 C 28.661 0.100 1 1176 173 173 ILE CG2 C 17.988 0.100 1 1177 173 173 ILE CD1 C 15.175 0.100 1 1178 173 173 ILE N N 124.262 0.100 1 1179 174 174 ALA H H 7.961 0.010 1 1180 174 174 ALA HA H 4.623 0.010 1 1181 174 174 ALA HB H 1.277 0.010 1 1182 174 174 ALA C C 175.762 0.100 1 1183 174 174 ALA CA C 50.875 0.100 1 1184 174 174 ALA CB C 22.832 0.100 1 1185 174 174 ALA N N 129.932 0.100 1 1186 175 175 ASN H H 8.217 0.010 1 1187 175 175 ASN HA H 4.377 0.010 1 1188 175 175 ASN HB2 H 2.777 0.010 1 1189 175 175 ASN HB3 H 2.602 0.010 1 1190 175 175 ASN C C 177.012 0.100 1 1191 175 175 ASN CA C 54.296 0.100 1 1192 175 175 ASN CB C 38.742 0.100 1 1193 175 175 ASN N N 117.714 0.100 1 1194 176 176 ALA H H 7.730 0.010 1 1195 176 176 ALA HA H 3.976 0.010 1 1196 176 176 ALA HB H 1.234 0.010 1 1197 176 176 ALA C C 178.170 0.100 1 1198 176 176 ALA CA C 53.859 0.100 1 1199 176 176 ALA CB C 19.286 0.100 1 1200 176 176 ALA N N 123.808 0.100 1 1201 177 177 THR H H 8.673 0.010 1 1202 177 177 THR HA H 4.474 0.010 1 1203 177 177 THR HB H 4.613 0.010 1 1204 177 177 THR HG2 H 1.184 0.010 1 1205 177 177 THR C C 172.000 0.100 1 1206 177 177 THR CA C 60.290 0.100 1 1207 177 177 THR CB C 68.240 0.100 1 1208 177 177 THR N N 117.599 0.100 1 1209 178 178 PRO C C 176.511 0.100 1 1210 178 178 PRO CA C 65.731 0.100 1 1211 178 178 PRO CB C 31.875 0.100 1 1212 179 179 PHE H H 8.562 0.010 1 1213 179 179 PHE HA H 4.047 0.010 1 1214 179 179 PHE HB2 H 1.756 0.010 1 1215 179 179 PHE HB3 H 1.756 0.010 1 1216 179 179 PHE C C 173.766 0.100 1 1217 179 179 PHE CA C 57.632 0.100 1 1218 179 179 PHE CB C 40.165 0.100 1 1219 179 179 PHE N N 126.592 0.100 1 1220 180 180 TYR H H 7.905 0.010 1 1221 180 180 TYR HA H 4.739 0.010 1 1222 180 180 TYR HB2 H 2.471 0.010 1 1223 180 180 TYR HB3 H 2.471 0.010 1 1224 180 180 TYR C C 174.507 0.100 1 1225 180 180 TYR CA C 55.600 0.100 1 1226 180 180 TYR CB C 39.548 0.100 1 1227 180 180 TYR N N 128.481 0.100 1 1228 181 181 TYR H H 9.366 0.010 1 1229 181 181 TYR C C 175.826 0.100 1 1230 181 181 TYR CA C 60.496 0.100 1 1231 181 181 TYR CB C 39.027 0.100 1 1232 181 181 TYR N N 124.262 0.100 1 1233 182 182 ALA H H 7.825 0.010 1 1234 182 182 ALA HA H 3.873 0.010 1 1235 182 182 ALA HB H 0.955 0.010 1 1236 182 182 ALA C C 176.391 0.100 1 1237 182 182 ALA CA C 51.251 0.100 1 1238 182 182 ALA CB C 20.434 0.100 1 1239 182 182 ALA N N 121.761 0.100 1 1240 183 183 GLU H H 11.396 0.010 1 1241 183 183 GLU C C 178.274 0.100 1 1242 183 183 GLU CA C 58.359 0.100 1 1243 183 183 GLU CB C 31.515 0.100 1 1244 183 183 GLU CG C 38.093 0.100 1 1245 183 183 GLU N N 120.659 0.100 1 1246 184 184 ASP H H 8.756 0.010 1 1247 184 184 ASP HA H 4.351 0.010 1 1248 184 184 ASP HB2 H 2.526 0.010 1 1249 184 184 ASP HB3 H 2.526 0.010 1 1250 184 184 ASP C C 178.530 0.100 1 1251 184 184 ASP CA C 59.193 0.100 1 1252 184 184 ASP CB C 43.272 0.100 1 1253 184 184 ASP N N 122.241 0.100 1 1254 185 185 ASP H H 8.275 0.010 1 1255 185 185 ASP HA H 4.151 0.010 1 1256 185 185 ASP HB2 H 2.404 0.010 1 1257 185 185 ASP HB3 H 2.051 0.010 1 1258 185 185 ASP C C 177.447 0.100 1 1259 185 185 ASP CA C 56.679 0.100 1 1260 185 185 ASP CB C 40.924 0.100 1 1261 185 185 ASP N N 112.616 0.100 1 1262 186 186 HIS H H 7.767 0.010 1 1263 186 186 HIS HA H 4.561 0.010 1 1264 186 186 HIS HB2 H 3.013 0.010 1 1265 186 186 HIS HB3 H 3.013 0.010 1 1266 186 186 HIS C C 176.881 0.100 1 1267 186 186 HIS CA C 58.650 0.100 1 1268 186 186 HIS CB C 34.066 0.100 1 1269 186 186 HIS N N 113.008 0.100 1 1270 187 187 GLN H H 7.498 0.010 1 1271 187 187 GLN HA H 4.302 0.010 1 1272 187 187 GLN HB2 H 2.746 0.010 1 1273 187 187 GLN HB3 H 2.746 0.010 1 1274 187 187 GLN HG2 H 2.025 0.010 1 1275 187 187 GLN HG3 H 2.025 0.010 1 1276 187 187 GLN C C 177.017 0.100 1 1277 187 187 GLN CA C 55.657 0.100 1 1278 187 187 GLN N N 120.131 0.100 1 1279 188 188 GLN H H 10.531 0.010 1 1280 188 188 GLN HA H 4.047 0.010 1 1281 188 188 GLN HB2 H 1.971 0.010 1 1282 188 188 GLN HB3 H 1.971 0.010 1 1283 188 188 GLN C C 177.565 0.100 1 1284 188 188 GLN CA C 58.946 0.100 1 1285 188 188 GLN CB C 26.327 0.100 1 1286 188 188 GLN N N 123.252 0.100 1 1287 189 189 TYR H H 7.484 0.010 1 1288 189 189 TYR C C 178.498 0.100 1 1289 189 189 TYR CA C 63.539 0.100 1 1290 189 189 TYR CB C 40.091 0.100 1 1291 189 189 TYR N N 119.282 0.100 1 1292 190 190 LEU H H 10.125 0.010 1 1293 190 190 LEU HA H 4.130 0.010 1 1294 190 190 LEU HB2 H 1.706 0.010 1 1295 190 190 LEU HB3 H 1.706 0.010 1 1296 190 190 LEU HD1 H 0.859 0.010 1 1297 190 190 LEU HD2 H 0.859 0.010 1 1298 190 190 LEU C C 178.659 0.100 1 1299 190 190 LEU CA C 56.330 0.100 1 1300 190 190 LEU CB C 41.602 0.100 1 1301 190 190 LEU CG C 26.213 0.100 1 1302 190 190 LEU N N 115.204 0.100 1 1303 191 191 HIS H H 7.660 0.010 1 1304 191 191 HIS HA H 4.400 0.010 1 1305 191 191 HIS HB2 H 2.687 0.010 1 1306 191 191 HIS HB3 H 2.687 0.010 1 1307 191 191 HIS C C 176.792 0.100 1 1308 191 191 HIS CA C 59.152 0.100 1 1309 191 191 HIS CB C 32.651 0.100 1 1310 191 191 HIS N N 118.360 0.100 1 1311 192 192 LYS H H 6.862 0.010 1 1312 192 192 LYS HA H 3.568 0.010 1 1313 192 192 LYS C C 177.012 0.100 1 1314 192 192 LYS CA C 58.481 0.100 1 1315 192 192 LYS CB C 34.380 0.100 1 1316 192 192 LYS CG C 26.607 0.100 1 1317 192 192 LYS CD C 31.638 0.100 1 1318 192 192 LYS CE C 42.744 0.100 1 1319 192 192 LYS N N 117.749 0.100 1 1320 193 193 ASN H H 7.897 0.010 1 1321 193 193 ASN HA H 4.703 0.010 1 1322 193 193 ASN C C 172.702 0.100 1 1323 193 193 ASN CA C 50.456 0.100 1 1324 193 193 ASN CB C 38.714 0.100 1 1325 193 193 ASN N N 114.568 0.100 1 1326 194 194 PRO HA H 4.419 0.010 1 1327 194 194 PRO C C 177.519 0.100 1 1328 194 194 PRO CA C 64.383 0.100 1 1329 194 194 PRO CB C 32.231 0.100 1 1330 194 194 PRO CG C 27.506 0.100 1 1331 194 194 PRO CD C 50.528 0.100 1 1332 195 195 TYR H H 7.711 0.010 1 1333 195 195 TYR HA H 4.616 0.010 1 1334 195 195 TYR HB2 H 3.287 0.010 1 1335 195 195 TYR HB3 H 2.276 0.010 1 1336 195 195 TYR C C 177.191 0.100 1 1337 195 195 TYR CA C 57.139 0.100 1 1338 195 195 TYR CB C 37.915 0.100 1 1339 195 195 TYR N N 116.483 0.100 1 1340 196 196 GLY H H 7.702 0.010 1 1341 196 196 GLY HA2 H 4.142 0.010 1 1342 196 196 GLY HA3 H 3.353 0.010 1 1343 196 196 GLY C C 172.101 0.100 1 1344 196 196 GLY CA C 45.808 0.100 1 1345 196 196 GLY N N 108.529 0.100 1 1346 197 197 TYR H H 7.875 0.010 1 1347 197 197 TYR HA H 3.842 0.010 1 1348 197 197 TYR C C 177.051 0.100 1 1349 197 197 TYR CA C 59.479 0.100 1 1350 197 197 TYR CB C 39.314 0.100 1 1351 197 197 TYR N N 120.006 0.100 1 1352 201 201 GLY C C 174.920 0.100 1 1353 201 201 GLY CA C 45.660 0.100 1 1354 202 202 GLY H H 8.144 0.010 1 1355 202 202 GLY C C 174.630 0.100 1 1356 202 202 GLY CA C 45.994 0.100 1 1357 202 202 GLY N N 108.438 0.100 1 1358 203 203 ILE H H 7.996 0.010 1 1359 203 203 ILE HA H 4.199 0.010 1 1360 203 203 ILE C C 177.372 0.100 1 1361 203 203 ILE CA C 61.660 0.100 1 1362 203 203 ILE CB C 38.802 0.100 1 1363 203 203 ILE CG1 C 27.740 0.100 1 1364 203 203 ILE N N 119.317 0.100 1 1365 204 204 GLY H H 8.395 0.010 1 1366 204 204 GLY C C 174.318 0.100 1 1367 204 204 GLY CA C 46.001 0.100 1 1368 204 204 GLY N N 112.132 0.100 1 1369 205 205 VAL H H 7.793 0.010 1 1370 205 205 VAL HA H 4.127 0.010 1 1371 205 205 VAL C C 176.401 0.100 1 1372 205 205 VAL CA C 62.245 0.100 1 1373 205 205 VAL CB C 33.463 0.100 1 1374 205 205 VAL N N 118.278 0.100 1 1375 206 206 SER H H 8.321 0.010 1 1376 206 206 SER HA H 4.456 0.010 1 1377 206 206 SER HB2 H 4.125 0.010 1 1378 206 206 SER HB3 H 4.125 0.010 1 1379 206 206 SER C C 174.378 0.100 1 1380 206 206 SER CA C 58.191 0.100 1 1381 206 206 SER CB C 64.360 0.100 1 1382 206 206 SER N N 120.175 0.100 1 1383 207 207 LEU H H 7.994 0.010 1 1384 207 207 LEU CA C 52.471 0.100 1 1385 207 207 LEU CB C 44.190 0.100 1 1386 207 207 LEU N N 123.602 0.100 1 1387 209 209 PRO C C 177.251 0.100 1 1388 209 209 PRO CA C 63.285 0.100 1 1389 209 209 PRO CB C 32.651 0.100 1 1390 209 209 PRO CG C 28.015 0.100 1 1391 209 209 PRO CD C 50.987 0.100 1 1392 210 210 GLU H H 8.395 0.010 1 1393 210 210 GLU HA H 4.129 0.010 1 1394 210 210 GLU HB2 H 1.900 0.010 1 1395 210 210 GLU HB3 H 1.900 0.010 1 1396 210 210 GLU HG2 H 2.214 0.010 1 1397 210 210 GLU HG3 H 2.214 0.010 1 1398 210 210 GLU C C 175.740 0.100 1 1399 210 210 GLU CA C 56.990 0.100 1 1400 210 210 GLU CB C 30.726 0.100 1 1401 210 210 GLU CG C 36.741 0.100 1 1402 210 210 GLU N N 121.230 0.100 1 1403 211 211 ALA H H 7.822 0.010 1 1404 211 211 ALA HA H 4.016 0.010 1 1405 211 211 ALA HB H 1.260 0.010 1 1406 211 211 ALA C C 182.818 0.100 1 1407 211 211 ALA CA C 54.049 0.100 1 1408 211 211 ALA CB C 20.991 0.100 1 1409 211 211 ALA N N 130.591 0.100 1 stop_ save_