data_17233 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the PlyG cell wall binding domain ; _BMRB_accession_number 17233 _BMRB_flat_file_name bmr17233.str _Entry_type original _Submission_date 2010-10-01 _Accession_date 2010-10-01 _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 Volkman B. F. . 2 Dias J. S. . 3 Peterson F. C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 517 "13C chemical shifts" 363 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-07-25 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17232 'PlyG (E.C.3.5.1.28)' stop_ _Original_release_date 2012-07-25 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title TBD _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dias J. S. . 2 Peterson F. C. . 3 Volkman B. F. . stop_ _Journal_abbreviation 'To be published' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PlyG _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PlyG_1 $PlyG PlyG_2 $PlyG stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PlyG _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PlyG _Molecular_mass 9447.814 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; GSIQKVKNGNVATTSPTKQN IIQSGAFSPYETPDVMGALT SLKMTADFILQSDGLTYFIS KPTSDAQLKAMKEYLDRKGW WYEVK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 149 GLY 2 150 SER 3 151 ILE 4 152 GLN 5 153 LYS 6 154 VAL 7 155 LYS 8 156 ASN 9 157 GLY 10 158 ASN 11 159 VAL 12 160 ALA 13 161 THR 14 162 THR 15 163 SER 16 164 PRO 17 165 THR 18 166 LYS 19 167 GLN 20 168 ASN 21 169 ILE 22 170 ILE 23 171 GLN 24 172 SER 25 173 GLY 26 174 ALA 27 175 PHE 28 176 SER 29 177 PRO 30 178 TYR 31 179 GLU 32 180 THR 33 181 PRO 34 182 ASP 35 183 VAL 36 184 MET 37 185 GLY 38 186 ALA 39 187 LEU 40 188 THR 41 189 SER 42 190 LEU 43 191 LYS 44 192 MET 45 193 THR 46 194 ALA 47 195 ASP 48 196 PHE 49 197 ILE 50 198 LEU 51 199 GLN 52 200 SER 53 201 ASP 54 202 GLY 55 203 LEU 56 204 THR 57 205 TYR 58 206 PHE 59 207 ILE 60 208 SER 61 209 LYS 62 210 PRO 63 211 THR 64 212 SER 65 213 ASP 66 214 ALA 67 215 GLN 68 216 LEU 69 217 LYS 70 218 ALA 71 219 MET 72 220 LYS 73 221 GLU 74 222 TYR 75 223 LEU 76 224 ASP 77 225 ARG 78 226 LYS 79 227 GLY 80 228 TRP 81 229 TRP 82 230 TYR 83 231 GLU 84 232 VAL 85 233 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-26 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2L48 "Solution Structure Of The Plyg Cell Wall Binding Domain" 100.00 85 100.00 100.00 1.67e-54 GB AAM97149 "N-acetylmuramoyl-L-alanine amidase [Bacillus phage Gamma]" 97.65 233 100.00 100.00 1.57e-51 GB ABA42708 "N-acetylmuramoyl-L-alanine amidase [Bacillus phage Fah]" 97.65 233 100.00 100.00 1.57e-51 GB ABA46392 "N-acetylmuramoyl-L-alanine amidase [Bacillus phage Cherry]" 97.65 233 100.00 100.00 1.57e-51 GB ABA46449 "N-acetylmuramoyl-L-alanine amidase [Bacillus phage Gamma]" 97.65 233 100.00 100.00 1.57e-51 GB ABA46501 "N-acetylmuramoyl-L-alanine amidase [Bacillus phage Gamma]" 97.65 233 100.00 100.00 1.57e-51 REF WP_001982889 "MULTISPECIES: N-acetylmuramoyl-L-alanine amidase [Bacillus cereus group]" 97.65 233 100.00 100.00 1.57e-51 REF YP_338149 "N-acetylmuramoyl-L-alanine amidase [Bacillus phage Cherry]" 97.65 233 100.00 100.00 1.57e-51 REF YP_338200 "N-acetylmuramoyl-L-alanine amidase [Bacillus phage Gamma]" 97.65 233 100.00 100.00 1.57e-51 REF YP_459981 "phage lysin N-acetylmuramoyl-L-alanine amidase [Bacillus phage WBeta]" 97.65 233 100.00 100.00 1.57e-51 REF YP_512326 "N-acetylmuramoyl-L-alanine amidase [Bacillus phage Fah]" 97.65 233 100.00 100.00 1.57e-51 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $PlyG 'Bacillus phage Gamma' 347962 viruses . Bacillus "phage Gamma" PlyG 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 $PlyG 'recombinant technology' . Escherichia coli BL21[pREP4] pQE30 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.25 mM PlyG(151-233) U-15N/13C, 20 mM BisTris' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PlyG 1.25 mM '[U-100% 13C; U-100% 15N]' Bis-Tris 20 mM '[U-99% 2H]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Xplor-NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.9.3 loop_ _Vendor _Address _Electronic_address SCHWIETERS,C.D.,KUSZEWSKI,J.J.,TJANDRA,N.,CLORE,G.M. . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TopSpin _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_nmrPipe _Saveframe_category software _Name NMRPipe _Version 2007 loop_ _Vendor _Address _Electronic_address 'Delagio,F. et al.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Eccles, C., Guntert, P., Billeter, M., Wuthrich, K.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_GARANT _Saveframe_category software _Name GARANT _Version 2.1 loop_ _Vendor _Address _Electronic_address 'C. Bartels' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Cyana _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task 'structural calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_(AROMATIC)_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D_13C-separated_NOESY (AROMATIC)' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 13 . mM pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 3D_15N-separated_NOESY 3D_13C-separated_NOESY '3D_13C-separated_NOESY (AROMATIC)' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PlyG_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 149 2 SER HA H 4.544 0.02 1 2 149 2 SER HB2 H 3.860 0.02 2 3 149 2 SER HB3 H 3.860 0.02 2 4 149 2 SER C C 174.552 0.1 1 5 149 2 SER CA C 58.436 0.1 1 6 149 2 SER CB C 64.751 0.1 1 7 150 3 ILE H H 8.332 0.02 1 8 150 3 ILE HA H 4.202 0.02 1 9 150 3 ILE HB H 1.842 0.02 1 10 150 3 ILE HD1 H 0.872 0.02 1 11 150 3 ILE HG12 H 1.458 0.014 2 12 150 3 ILE HG13 H 1.199 0.02 2 13 150 3 ILE HG2 H 0.901 0.014 1 14 150 3 ILE C C 176.297 0.1 1 15 150 3 ILE CA C 61.438 0.1 1 16 150 3 ILE CB C 39.028 0.1 1 17 150 3 ILE CD1 C 13.067 0.1 1 18 150 3 ILE CG1 C 27.559 0.064 1 19 150 3 ILE CG2 C 17.791 0.1 1 20 150 3 ILE N N 122.891 0.1 1 21 151 4 GLN H H 8.440 0.02 1 22 151 4 GLN HA H 4.342 0.02 1 23 151 4 GLN HB2 H 2.051 0.02 2 24 151 4 GLN HB3 H 1.965 0.02 2 25 151 4 GLN HE21 H 7.008 0.002 2 26 151 4 GLN HE22 H 7.684 0.02 2 27 151 4 GLN HG2 H 2.350 0.02 2 28 151 4 GLN HG3 H 2.350 0.02 2 29 151 4 GLN C C 175.756 0.1 1 30 151 4 GLN CA C 55.898 0.1 1 31 151 4 GLN CB C 29.811 0.008 1 32 151 4 GLN CG C 33.879 0.1 1 33 151 4 GLN N N 125.208 0.1 1 34 151 4 GLN NE2 N 112.453 0.1 1 35 152 5 LYS H H 8.418 0.02 1 36 152 5 LYS HA H 4.321 0.02 1 37 152 5 LYS HB2 H 1.797 0.02 2 38 152 5 LYS HB3 H 1.797 0.02 2 39 152 5 LYS HD2 H 1.678 0.007 2 40 152 5 LYS HD3 H 1.678 0.007 2 41 152 5 LYS HE2 H 3.001 0.004 2 42 152 5 LYS HE3 H 3.001 0.004 2 43 152 5 LYS HG2 H 1.415 0.02 2 44 152 5 LYS HG3 H 1.415 0.02 2 45 152 5 LYS C C 176.529 0.1 1 46 152 5 LYS CA C 56.594 0.043 1 47 152 5 LYS CB C 33.481 0.141 1 48 152 5 LYS CD C 29.566 0.1 1 49 152 5 LYS CE C 42.247 0.099 1 50 152 5 LYS CG C 25.111 0.142 1 51 152 5 LYS N N 123.924 0.1 1 52 153 6 VAL H H 8.150 0.02 1 53 153 6 VAL HA H 4.145 0.013 1 54 153 6 VAL HB H 2.036 0.02 1 55 153 6 VAL HG1 H 1.100 0.02 2 56 153 6 VAL HG2 H 0.955 0.02 2 57 153 6 VAL C C 175.891 0.1 1 58 153 6 VAL CA C 62.482 0.025 1 59 153 6 VAL CB C 33.405 0.1 1 60 153 6 VAL CG2 C 20.983 0.1 1 61 153 6 VAL N N 121.653 0.1 1 62 154 7 LYS H H 8.531 0.02 1 63 154 7 LYS HA H 4.302 0.02 1 64 154 7 LYS HB2 H 1.781 0.02 2 65 154 7 LYS HB3 H 1.781 0.02 2 66 154 7 LYS HD2 H 1.686 0.02 2 67 154 7 LYS HD3 H 1.686 0.02 2 68 154 7 LYS HE2 H 3.003 0.02 2 69 154 7 LYS HE3 H 3.003 0.02 2 70 154 7 LYS HG2 H 1.419 0.02 2 71 154 7 LYS HG3 H 1.419 0.02 2 72 154 7 LYS C C 176.162 0.1 1 73 154 7 LYS CA C 56.882 0.1 1 74 154 7 LYS CB C 33.324 0.1 1 75 154 7 LYS CD C 29.566 0.1 1 76 154 7 LYS CE C 42.179 0.1 1 77 154 7 LYS CG C 24.942 0.1 1 78 154 7 LYS N N 125.927 0.1 1 79 155 8 ASN H H 8.500 0.02 1 80 155 8 ASN HA H 4.672 0.02 1 81 155 8 ASN HB2 H 2.797 0.02 2 82 155 8 ASN HB3 H 2.797 0.02 2 83 155 8 ASN HD21 H 6.856 0.009 2 84 155 8 ASN HD22 H 7.489 0.010 2 85 155 8 ASN C C 175.640 0.1 1 86 155 8 ASN CA C 53.479 0.1 1 87 155 8 ASN CB C 39.294 0.012 1 88 155 8 ASN N N 120.925 0.1 1 89 155 8 ASN ND2 N 112.543 0.095 1 90 156 9 GLY H H 8.410 0.02 1 91 156 9 GLY HA2 H 3.944 0.02 2 92 156 9 GLY HA3 H 3.944 0.02 2 93 156 9 GLY C C 173.901 0.1 1 94 156 9 GLY CA C 45.667 0.1 1 95 156 9 GLY N N 109.415 0.1 1 96 157 10 ASN H H 8.349 0.02 1 97 157 10 ASN HA H 4.751 0.02 1 98 157 10 ASN HB2 H 2.839 0.02 2 99 157 10 ASN HB3 H 2.782 0.02 2 100 157 10 ASN HD21 H 7.586 0.003 2 101 157 10 ASN HD22 H 6.922 0.001 2 102 157 10 ASN C C 175.273 0.1 1 103 157 10 ASN CA C 53.485 0.1 1 104 157 10 ASN CB C 39.277 0.1 1 105 157 10 ASN N N 118.958 0.1 1 106 157 10 ASN ND2 N 112.865 0.001 1 107 158 11 VAL H H 8.092 0.02 1 108 158 11 VAL HA H 4.135 0.007 1 109 158 11 VAL HB H 2.091 0.005 1 110 158 11 VAL HG1 H 0.933 0.008 2 111 158 11 VAL HG2 H 0.933 0.008 2 112 158 11 VAL C C 175.891 0.1 1 113 158 11 VAL CA C 62.432 0.1 1 114 158 11 VAL CB C 33.215 0.1 1 115 158 11 VAL CG1 C 20.856 0.1 1 116 158 11 VAL N N 120.429 0.1 1 117 159 12 ALA H H 8.431 0.02 1 118 159 12 ALA HA H 4.434 0.02 1 119 159 12 ALA HB H 1.408 0.02 1 120 159 12 ALA C C 177.959 0.1 1 121 159 12 ALA CA C 52.671 0.1 1 122 159 12 ALA CB C 19.612 0.1 1 123 159 12 ALA N N 127.986 0.1 1 124 160 13 THR H H 8.188 0.005 1 125 160 13 THR HA H 4.373 0.02 1 126 160 13 THR HB H 4.251 0.02 1 127 160 13 THR HG2 H 1.203 0.004 1 128 160 13 THR C C 174.789 0.1 1 129 160 13 THR CA C 61.938 0.1 1 130 160 13 THR CB C 70.393 0.1 1 131 160 13 THR CG2 C 21.430 0.111 1 132 160 13 THR N N 113.905 0.1 1 133 161 14 THR H H 8.154 0.009 1 134 161 14 THR HA H 4.418 0.008 1 135 161 14 THR HB H 4.943 0.02 1 136 161 14 THR HG2 H 1.206 0.011 1 137 161 14 THR C C 174.364 0.1 1 138 161 14 THR CA C 61.868 0.1 1 139 161 14 THR CB C 70.677 0.1 1 140 161 14 THR CG2 C 21.750 0.127 1 141 161 14 THR N N 116.167 0.1 1 142 162 15 SER H H 8.374 0.013 1 143 162 15 SER C C 172.825 0.1 1 144 162 15 SER N N 119.726 0.057 1 145 163 16 PRO HA H 4.546 0.02 1 146 163 16 PRO HB2 H 2.350 0.02 2 147 163 16 PRO HB3 H 1.966 0.02 2 148 163 16 PRO HD2 H 3.858 0.02 2 149 163 16 PRO HD3 H 3.766 0.02 2 150 163 16 PRO HG2 H 2.047 0.02 2 151 163 16 PRO HG3 H 2.047 0.02 2 152 163 16 PRO C C 177.074 0.1 1 153 163 16 PRO CA C 63.585 0.1 1 154 163 16 PRO CB C 32.406 0.1 1 155 163 16 PRO CD C 51.250 0.005 1 156 163 16 PRO CG C 27.623 0.1 1 157 164 17 THR H H 8.224 0.02 1 158 164 17 THR HA H 4.318 0.02 1 159 164 17 THR HB H 4.181 0.002 1 160 164 17 THR HG2 H 1.235 0.006 1 161 164 17 THR C C 174.422 0.1 1 162 164 17 THR CA C 62.156 0.1 1 163 164 17 THR CB C 70.353 0.1 1 164 164 17 THR CG2 C 21.877 0.1 1 165 164 17 THR N N 115.025 0.1 1 166 165 18 LYS H H 8.329 0.02 1 167 165 18 LYS HA H 4.449 0.002 1 168 165 18 LYS HB2 H 1.885 0.007 2 169 165 18 LYS HB3 H 1.789 0.02 2 170 165 18 LYS HD2 H 1.669 0.009 2 171 165 18 LYS HD3 H 1.669 0.009 2 172 165 18 LYS HE2 H 3.002 0.014 2 173 165 18 LYS HE3 H 3.002 0.014 2 174 165 18 LYS HG2 H 1.468 0.012 2 175 165 18 LYS HG3 H 1.428 0.02 2 176 165 18 LYS C C 176.683 0.1 1 177 165 18 LYS CA C 56.110 0.1 1 178 165 18 LYS CB C 33.451 0.1 1 179 165 18 LYS CD C 29.243 0.1 1 180 165 18 LYS CE C 42.230 0.055 1 181 165 18 LYS CG C 25.052 0.065 1 182 165 18 LYS N N 124.219 0.1 1 183 166 19 GLN H H 10.266 0.004 1 184 166 19 GLN HA H 4.321 0.02 1 185 166 19 GLN HB2 H 2.135 0.004 2 186 166 19 GLN HB3 H 1.845 0.02 2 187 166 19 GLN HE21 H 7.570 0.001 2 188 166 19 GLN HE22 H 6.828 0.02 2 189 166 19 GLN HG2 H 2.425 0.003 2 190 166 19 GLN HG3 H 2.269 0.005 2 191 166 19 GLN C C 176.200 0.1 1 192 166 19 GLN CA C 56.882 0.1 1 193 166 19 GLN CB C 31.449 0.1 1 194 166 19 GLN CG C 35.539 0.1 1 195 166 19 GLN N N 123.794 0.1 1 196 166 19 GLN NE2 N 112.189 0.1 1 197 167 20 ASN H H 8.920 0.001 1 198 167 20 ASN HA H 4.138 0.003 1 199 167 20 ASN HB2 H 3.410 0.003 2 200 167 20 ASN HB3 H 2.975 0.005 2 201 167 20 ASN HD21 H 7.372 0.001 2 202 167 20 ASN HD22 H 7.248 0.001 2 203 167 20 ASN C C 174.190 0.1 1 204 167 20 ASN CA C 53.768 0.1 1 205 167 20 ASN CB C 36.167 0.1 1 206 167 20 ASN N N 117.843 0.1 1 207 167 20 ASN ND2 N 108.858 0.1 1 208 168 21 ILE H H 8.245 0.004 1 209 168 21 ILE HA H 3.955 0.02 1 210 168 21 ILE HB H 1.556 0.014 1 211 168 21 ILE HD1 H 0.832 0.008 1 212 168 21 ILE HG12 H 1.336 0.02 2 213 168 21 ILE HG13 H 1.336 0.02 2 214 168 21 ILE HG2 H 0.873 0.003 1 215 168 21 ILE C C 174.074 0.1 1 216 168 21 ILE CA C 61.030 0.1 1 217 168 21 ILE CB C 42.561 0.1 1 218 168 21 ILE CD1 C 14.352 0.1 1 219 168 21 ILE CG1 C 26.977 0.1 1 220 168 21 ILE CG2 C 17.291 0.1 1 221 168 21 ILE N N 118.871 0.1 1 222 169 22 ILE H H 8.038 0.003 1 223 169 22 ILE HA H 4.870 0.02 1 224 169 22 ILE HB H 1.765 0.002 1 225 169 22 ILE HD1 H 0.594 0.004 1 226 169 22 ILE HG12 H 0.655 0.004 2 227 169 22 ILE HG13 H 1.503 0.02 2 228 169 22 ILE HG2 H 0.611 0.011 1 229 169 22 ILE C C 174.287 0.1 1 230 169 22 ILE CA C 59.892 0.1 1 231 169 22 ILE CB C 41.486 0.147 1 232 169 22 ILE CD1 C 14.700 0.1 1 233 169 22 ILE CG1 C 28.595 0.1 1 234 169 22 ILE CG2 C 17.791 0.1 1 235 169 22 ILE N N 123.498 0.1 1 236 170 23 GLN H H 8.677 0.002 1 237 170 23 GLN HA H 5.378 0.006 1 238 170 23 GLN HB2 H 2.002 0.014 2 239 170 23 GLN HB3 H 1.890 0.02 2 240 170 23 GLN HE21 H 7.181 0.002 2 241 170 23 GLN HE22 H 6.630 0.006 2 242 170 23 GLN HG2 H 2.359 0.008 2 243 170 23 GLN HG3 H 2.359 0.008 2 244 170 23 GLN C C 175.543 0.1 1 245 170 23 GLN CA C 53.972 0.1 1 246 170 23 GLN CB C 31.115 0.1 1 247 170 23 GLN CG C 33.879 0.1 1 248 170 23 GLN N N 126.347 0.1 1 249 170 23 GLN NE2 N 111.123 0.1 1 250 171 24 SER H H 8.781 0.001 1 251 171 24 SER HA H 4.609 0.006 1 252 171 24 SER HB2 H 4.430 0.006 2 253 171 24 SER HB3 H 2.825 0.004 2 254 171 24 SER HG H 5.914 0.02 1 255 171 24 SER C C 174.480 0.1 1 256 171 24 SER CA C 59.043 0.1 1 257 171 24 SER CB C 67.094 0.003 1 258 171 24 SER N N 123.414 0.1 1 259 172 25 GLY H H 8.564 0.005 1 260 172 25 GLY HA2 H 4.322 0.02 2 261 172 25 GLY HA3 H 3.890 0.011 2 262 172 25 GLY C C 173.166 0.1 1 263 172 25 GLY CA C 44.714 0.1 1 264 172 25 GLY N N 105.192 0.1 1 265 173 26 ALA H H 8.214 0.003 1 266 173 26 ALA HA H 4.678 0.02 1 267 173 26 ALA HB H 1.188 0.005 1 268 173 26 ALA C C 178.017 0.1 1 269 173 26 ALA CA C 51.702 0.1 1 270 173 26 ALA CB C 19.995 0.1 1 271 173 26 ALA N N 121.685 0.1 1 272 174 27 PHE H H 9.296 0.001 1 273 174 27 PHE HA H 4.723 0.02 1 274 174 27 PHE HB2 H 2.828 0.02 2 275 174 27 PHE HB3 H 1.895 0.015 2 276 174 27 PHE HD1 H 7.070 0.02 1 277 174 27 PHE HD2 H 7.070 0.02 1 278 174 27 PHE HE1 H 7.362 0.02 1 279 174 27 PHE HE2 H 7.362 0.02 1 280 174 27 PHE HZ H 7.358 0.02 1 281 174 27 PHE C C 173.804 0.1 1 282 174 27 PHE CA C 55.452 0.1 1 283 174 27 PHE CB C 41.558 0.1 1 284 174 27 PHE CD1 C 134.898 0.1 1 285 174 27 PHE CE1 C 130.237 0.1 1 286 174 27 PHE CZ C 127.388 0.1 1 287 174 27 PHE N N 120.647 0.1 1 288 175 28 SER H H 8.679 0.003 1 289 175 28 SER HA H 4.681 0.02 1 290 175 28 SER HB2 H 4.176 0.02 2 291 175 28 SER HB3 H 3.993 0.001 2 292 175 28 SER C C 174.990 0.1 1 293 175 28 SER CA C 57.081 0.1 1 294 175 28 SER CB C 64.867 0.058 1 295 175 28 SER N N 112.599 0.1 1 296 176 29 PRO HA H 4.175 0.007 1 297 176 29 PRO HB2 H 2.334 0.02 2 298 176 29 PRO HB3 H 1.704 0.008 2 299 176 29 PRO HD2 H 4.168 0.02 2 300 176 29 PRO HD3 H 3.964 0.006 2 301 176 29 PRO HG2 H 2.021 0.02 2 302 176 29 PRO HG3 H 1.956 0.004 2 303 176 29 PRO C C 179.300 0.1 1 304 176 29 PRO CA C 64.996 0.103 1 305 176 29 PRO CB C 33.535 0.1 1 306 176 29 PRO CD C 52.011 0.1 1 307 176 29 PRO CG C 28.389 0.1 1 308 177 30 TYR H H 7.939 0.007 1 309 177 30 TYR HA H 4.131 0.007 1 310 177 30 TYR HB2 H 3.251 0.02 2 311 177 30 TYR HB3 H 3.060 0.002 2 312 177 30 TYR HD1 H 7.229 0.02 1 313 177 30 TYR HD2 H 7.229 0.02 1 314 177 30 TYR HE1 H 6.949 0.003 1 315 177 30 TYR HE2 H 6.949 0.003 1 316 177 30 TYR C C 176.993 0.1 1 317 177 30 TYR CA C 61.617 0.1 1 318 177 30 TYR CB C 37.753 0.055 1 319 177 30 TYR CD1 C 133.085 0.1 1 320 177 30 TYR CE1 C 118.843 0.1 1 321 177 30 TYR N N 115.199 0.1 1 322 178 31 GLU H H 8.233 0.002 1 323 178 31 GLU HA H 4.727 0.02 1 324 178 31 GLU HB2 H 2.666 0.009 2 325 178 31 GLU HB3 H 2.392 0.02 2 326 178 31 GLU HG2 H 2.674 0.003 2 327 178 31 GLU HG3 H 2.483 0.005 2 328 178 31 GLU C C 177.766 0.1 1 329 178 31 GLU CA C 57.185 0.1 1 330 178 31 GLU CB C 30.777 0.1 1 331 178 31 GLU CG C 36.040 0.1 1 332 178 31 GLU N N 116.923 0.1 1 333 179 32 THR H H 7.902 0.02 1 334 179 32 THR HA H 3.946 0.002 1 335 179 32 THR HB H 4.189 0.008 1 336 179 32 THR HG1 H 4.456 0.02 1 337 179 32 THR HG2 H 1.117 0.02 1 338 179 32 THR C C 177.748 0.1 1 339 179 32 THR CA C 69.034 0.1 1 340 179 32 THR CB C 68.063 0.1 1 341 179 32 THR CG2 C 24.387 0.1 1 342 179 32 THR N N 112.698 0.1 1 343 180 33 PRO HA H 3.774 0.02 1 344 180 33 PRO HB2 H 1.867 0.02 2 345 180 33 PRO HB3 H 1.656 0.02 2 346 180 33 PRO HD2 H 3.678 0.007 2 347 180 33 PRO HD3 H 3.937 0.001 2 348 180 33 PRO HG2 H 2.183 0.02 2 349 180 33 PRO HG3 H 1.997 0.006 2 350 180 33 PRO C C 174.214 0.1 1 351 180 33 PRO CA C 67.087 0.1 1 352 180 33 PRO CB C 31.027 0.1 1 353 180 33 PRO CD C 49.960 0.1 1 354 180 33 PRO CG C 28.595 0.1 1 355 181 34 ASP H H 7.572 0.005 1 356 181 34 ASP HA H 4.413 0.003 1 357 181 34 ASP HB2 H 2.899 0.006 2 358 181 34 ASP HB3 H 2.899 0.006 2 359 181 34 ASP C C 178.365 0.1 1 360 181 34 ASP CA C 57.634 0.1 1 361 181 34 ASP CB C 42.687 0.1 1 362 181 34 ASP N N 117.836 0.007 1 363 182 35 VAL H H 7.834 0.007 1 364 182 35 VAL HA H 3.624 0.004 1 365 182 35 VAL HB H 2.158 0.009 1 366 182 35 VAL HG1 H 1.020 0.02 2 367 182 35 VAL HG2 H 1.126 0.003 2 368 182 35 VAL C C 178.461 0.1 1 369 182 35 VAL CA C 66.034 0.1 1 370 182 35 VAL CB C 32.595 0.1 1 371 182 35 VAL CG1 C 23.026 0.1 1 372 182 35 VAL CG2 C 23.416 0.1 1 373 182 35 VAL N N 120.042 0.1 1 374 183 36 MET H H 8.919 0.012 1 375 183 36 MET HA H 3.850 0.009 1 376 183 36 MET HB2 H 1.959 0.004 2 377 183 36 MET HB3 H 1.741 0.007 2 378 183 36 MET HE H 1.108 0.02 1 379 183 36 MET HG2 H 2.333 0.001 2 380 183 36 MET HG3 H 1.745 0.006 2 381 183 36 MET C C 177.630 0.1 1 382 183 36 MET CA C 61.403 0.1 1 383 183 36 MET CB C 31.090 0.1 1 384 183 36 MET CE C 17.613 0.1 1 385 183 36 MET CG C 37.327 0.1 1 386 183 36 MET N N 118.538 0.1 1 387 184 37 GLY H H 7.983 0.003 1 388 184 37 GLY HA2 H 3.842 0.013 2 389 184 37 GLY HA3 H 3.698 0.02 2 390 184 37 GLY C C 176.471 0.1 1 391 184 37 GLY CA C 47.386 0.1 1 392 184 37 GLY N N 105.225 0.1 1 393 185 38 ALA H H 7.814 0.02 1 394 185 38 ALA HA H 3.813 0.007 1 395 185 38 ALA HB H 0.620 0.002 1 396 185 38 ALA C C 180.355 0.1 1 397 185 38 ALA CA C 55.273 0.1 1 398 185 38 ALA CB C 16.979 0.1 1 399 185 38 ALA N N 126.838 0.1 1 400 186 39 LEU H H 7.821 0.003 1 401 186 39 LEU HA H 3.809 0.002 1 402 186 39 LEU HB2 H 1.802 0.006 2 403 186 39 LEU HB3 H 0.982 0.003 2 404 186 39 LEU HD1 H 0.241 0.009 2 405 186 39 LEU HD2 H 0.683 0.002 2 406 186 39 LEU HG H 1.305 0.002 1 407 186 39 LEU C C 179.775 0.1 1 408 186 39 LEU CA C 58.714 0.1 1 409 186 39 LEU CB C 42.248 0.1 1 410 186 39 LEU CD1 C 28.272 0.1 1 411 186 39 LEU CD2 C 24.387 0.1 1 412 186 39 LEU CG C 27.624 0.1 1 413 186 39 LEU N N 118.943 0.1 1 414 187 40 THR H H 8.853 0.004 1 415 187 40 THR HA H 4.082 0.02 1 416 187 40 THR HB H 4.044 0.009 1 417 187 40 THR HG1 H 5.484 0.001 1 418 187 40 THR HG2 H 1.206 0.002 1 419 187 40 THR C C 179.389 0.1 1 420 187 40 THR CA C 67.211 0.1 1 421 187 40 THR CB C 68.710 0.1 1 422 187 40 THR CG2 C 22.445 0.1 1 423 187 40 THR N N 117.562 0.1 1 424 188 41 SER H H 8.489 0.008 1 425 188 41 SER HA H 4.227 0.003 1 426 188 41 SER HB2 H 3.994 0.02 2 427 188 41 SER HB3 H 3.994 0.02 2 428 188 41 SER C C 175.253 0.1 1 429 188 41 SER CA C 62.335 0.1 1 430 188 41 SER N N 120.624 0.1 1 431 189 42 LEU H H 7.243 0.002 1 432 189 42 LEU HA H 4.408 0.006 1 433 189 42 LEU HB2 H 1.733 0.001 2 434 189 42 LEU HB3 H 1.542 0.02 2 435 189 42 LEU HD1 H 0.794 0.001 2 436 189 42 LEU HD2 H 0.795 0.02 2 437 189 42 LEU HG H 1.688 0.008 1 438 189 42 LEU C C 175.891 0.1 1 439 189 42 LEU CA C 54.401 0.1 1 440 189 42 LEU CB C 43.157 0.070 1 441 189 42 LEU CD1 C 23.026 0.1 1 442 189 42 LEU CD2 C 26.729 0.1 1 443 189 42 LEU CG C 26.977 0.1 1 444 189 42 LEU N N 121.168 0.1 1 445 190 43 LYS H H 8.327 0.002 1 446 190 43 LYS HA H 4.179 0.009 1 447 190 43 LYS HB2 H 1.968 0.017 2 448 190 43 LYS HB3 H 1.968 0.017 2 449 190 43 LYS HD2 H 1.415 0.009 2 450 190 43 LYS HD3 H 1.415 0.009 2 451 190 43 LYS HE2 H 3.016 0.02 2 452 190 43 LYS HE3 H 3.016 0.02 2 453 190 43 LYS HG2 H 1.403 0.02 2 454 190 43 LYS HG3 H 1.403 0.02 2 455 190 43 LYS C C 175.736 0.1 1 456 190 43 LYS CA C 57.200 0.1 1 457 190 43 LYS CB C 28.771 0.1 1 458 190 43 LYS CD C 25.228 0.137 1 459 190 43 LYS CE C 42.434 0.1 1 460 190 43 LYS N N 117.334 0.1 1 461 191 44 MET H H 8.271 0.007 1 462 191 44 MET HA H 4.561 0.005 1 463 191 44 MET HB2 H 2.266 0.008 2 464 191 44 MET HB3 H 1.707 0.004 2 465 191 44 MET HE H 1.981 0.02 1 466 191 44 MET HG2 H 2.535 0.007 2 467 191 44 MET HG3 H 2.317 0.02 2 468 191 44 MET C C 175.427 0.1 1 469 191 44 MET CA C 55.086 0.1 1 470 191 44 MET CB C 37.797 0.1 1 471 191 44 MET CE C 16.642 0.1 1 472 191 44 MET CG C 31.834 0.002 1 473 191 44 MET N N 117.971 0.1 1 474 192 45 THR H H 8.564 0.005 1 475 192 45 THR HA H 4.310 0.003 1 476 192 45 THR HB H 4.555 0.02 1 477 192 45 THR HG2 H 0.985 0.010 1 478 192 45 THR C C 173.572 0.1 1 479 192 45 THR CA C 60.401 0.1 1 480 192 45 THR CB C 71.624 0.1 1 481 192 45 THR CG2 C 22.771 0.1 1 482 192 45 THR N N 108.235 0.1 1 483 193 46 ALA H H 7.327 0.008 1 484 193 46 ALA HA H 4.837 0.02 1 485 193 46 ALA HB H 1.181 0.013 1 486 193 46 ALA C C 173.765 0.1 1 487 193 46 ALA CA C 52.321 0.1 1 488 193 46 ALA CB C 24.822 0.1 1 489 193 46 ALA N N 116.369 0.1 1 490 194 47 ASP H H 8.204 0.004 1 491 194 47 ASP HA H 5.571 0.002 1 492 194 47 ASP HB2 H 2.535 0.02 2 493 194 47 ASP HB3 H 2.535 0.02 2 494 194 47 ASP C C 174.770 0.1 1 495 194 47 ASP CA C 53.426 0.1 1 496 194 47 ASP CB C 42.514 0.1 1 497 194 47 ASP N N 119.224 0.1 1 498 195 48 PHE H H 10.237 0.004 1 499 195 48 PHE HA H 5.062 0.004 1 500 195 48 PHE HB2 H 3.182 0.02 2 501 195 48 PHE HB3 H 2.566 0.003 2 502 195 48 PHE HD1 H 7.208 0.009 1 503 195 48 PHE HD2 H 7.208 0.009 1 504 195 48 PHE HE1 H 7.095 0.006 1 505 195 48 PHE HE2 H 7.095 0.006 1 506 195 48 PHE HZ H 6.666 0.009 1 507 195 48 PHE C C 174.152 0.1 1 508 195 48 PHE CA C 56.380 0.1 1 509 195 48 PHE CB C 39.557 0.1 1 510 195 48 PHE CD1 C 132.050 0.1 1 511 195 48 PHE CE1 C 130.755 0.1 1 512 195 48 PHE CZ C 129.978 0.1 1 513 195 48 PHE N N 122.984 0.1 1 514 196 49 ILE H H 8.853 0.006 1 515 196 49 ILE HA H 4.317 0.001 1 516 196 49 ILE HB H 0.705 0.002 1 517 196 49 ILE HD1 H 0.569 0.006 1 518 196 49 ILE HG12 H 1.198 0.02 2 519 196 49 ILE HG13 H 1.114 0.02 2 520 196 49 ILE HG2 H 0.718 0.005 1 521 196 49 ILE C C 176.335 0.1 1 522 196 49 ILE CA C 61.187 0.1 1 523 196 49 ILE CB C 38.881 0.1 1 524 196 49 ILE CD1 C 13.405 0.1 1 525 196 49 ILE CG1 C 30.049 0.1 1 526 196 49 ILE CG2 C 19.579 0.1 1 527 196 49 ILE N N 126.486 0.1 1 528 197 50 LEU H H 8.637 0.007 1 529 197 50 LEU HA H 4.751 0.006 1 530 197 50 LEU HB2 H 2.260 0.02 2 531 197 50 LEU HB3 H 1.186 0.006 2 532 197 50 LEU HD1 H 1.023 0.014 2 533 197 50 LEU HD2 H 0.837 0.010 2 534 197 50 LEU HG H 1.686 0.02 1 535 197 50 LEU C C 175.852 0.1 1 536 197 50 LEU CA C 54.414 0.1 1 537 197 50 LEU CB C 44.764 0.1 1 538 197 50 LEU CD1 C 29.538 0.1 1 539 197 50 LEU CD2 C 22.771 0.1 1 540 197 50 LEU CG C 27.623 0.1 1 541 197 50 LEU N N 129.924 0.1 1 542 198 51 GLN H H 8.852 0.007 1 543 198 51 GLN HA H 4.613 0.003 1 544 198 51 GLN HB2 H 2.597 0.003 2 545 198 51 GLN HB3 H 2.280 0.005 2 546 198 51 GLN HE21 H 8.263 0.003 2 547 198 51 GLN HE22 H 6.621 0.005 2 548 198 51 GLN HG2 H 2.587 0.011 2 549 198 51 GLN HG3 H 2.243 0.02 2 550 198 51 GLN C C 179.563 0.1 1 551 198 51 GLN CA C 55.453 0.058 1 552 198 51 GLN CB C 31.591 0.1 1 553 198 51 GLN CG C 34.102 0.011 1 554 198 51 GLN N N 124.411 0.1 1 555 198 51 GLN NE2 N 112.863 0.1 1 556 199 52 SER H H 9.302 0.006 1 557 199 52 SER HA H 3.990 0.003 1 558 199 52 SER HB2 H 3.855 0.02 2 559 199 52 SER C C 179.312 0.1 1 560 199 52 SER CA C 61.433 0.1 1 561 199 52 SER CB C 63.373 0.1 1 562 199 52 SER N N 118.922 0.1 1 563 200 53 ASP H H 7.585 0.005 1 564 200 53 ASP HA H 4.463 0.023 1 565 200 53 ASP HB2 H 3.013 0.012 2 566 200 53 ASP HB3 H 2.537 0.02 2 567 200 53 ASP C C 176.954 0.1 1 568 200 53 ASP CA C 53.506 0.1 1 569 200 53 ASP CB C 40.188 0.103 1 570 200 53 ASP N N 117.816 0.008 1 571 201 54 GLY H H 7.739 0.011 1 572 201 54 GLY HA2 H 4.193 0.004 2 573 201 54 GLY HA3 H 3.694 0.003 2 574 201 54 GLY C C 173.359 0.1 1 575 201 54 GLY CA C 46.187 0.1 1 576 201 54 GLY N N 106.723 0.062 1 577 202 55 LEU H H 7.687 0.006 1 578 202 55 LEU HA H 4.553 0.02 1 579 202 55 LEU HB2 H 1.758 0.001 2 580 202 55 LEU HB3 H 1.243 0.02 2 581 202 55 LEU HD1 H 0.668 0.002 2 582 202 55 LEU HD2 H 0.672 0.002 2 583 202 55 LEU HG H 1.335 0.006 1 584 202 55 LEU C C 174.770 0.1 1 585 202 55 LEU CA C 54.026 0.1 1 586 202 55 LEU CB C 43.000 0.1 1 587 202 55 LEU CD1 C 25.835 0.1 1 588 202 55 LEU CD2 C 22.516 0.1 1 589 202 55 LEU CG C 27.948 0.1 1 590 202 55 LEU N N 118.389 0.1 1 591 203 56 THR H H 8.359 0.003 1 592 203 56 THR HA H 5.727 0.008 1 593 203 56 THR HB H 3.489 0.002 1 594 203 56 THR HG1 H 2.758 0.02 1 595 203 56 THR HG2 H 0.511 0.006 1 596 203 56 THR C C 170.345 0.1 1 597 203 56 THR CA C 58.011 0.1 1 598 203 56 THR CB C 71.971 0.1 1 599 203 56 THR CG2 C 19.555 0.1 1 600 203 56 THR N N 113.636 0.1 1 601 204 57 TYR H H 7.663 0.002 1 602 204 57 TYR HA H 4.635 0.007 1 603 204 57 TYR HB2 H 2.996 0.012 2 604 204 57 TYR HB3 H 2.096 0.009 2 605 204 57 TYR HD1 H 6.794 0.006 1 606 204 57 TYR HD2 H 6.794 0.006 1 607 204 57 TYR HE1 H 6.645 0.007 1 608 204 57 TYR HE2 H 6.645 0.007 1 609 204 57 TYR C C 172.432 0.1 1 610 204 57 TYR CA C 55.352 0.1 1 611 204 57 TYR CB C 41.855 0.102 1 612 204 57 TYR CD1 C 133.862 0.1 1 613 204 57 TYR CE1 C 118.066 0.1 1 614 204 57 TYR N N 120.445 0.1 1 615 205 58 PHE H H 8.350 0.001 1 616 205 58 PHE HA H 5.843 0.004 1 617 205 58 PHE HB2 H 2.084 0.003 2 618 205 58 PHE HB3 H 1.157 0.02 2 619 205 58 PHE HD1 H 7.067 0.02 1 620 205 58 PHE HD2 H 7.067 0.02 1 621 205 58 PHE HE1 H 7.157 0.02 1 622 205 58 PHE HE2 H 7.157 0.02 1 623 205 58 PHE HZ H 7.072 0.02 1 624 205 58 PHE C C 173.456 0.1 1 625 205 58 PHE CA C 54.673 0.1 1 626 205 58 PHE CB C 42.054 0.085 1 627 205 58 PHE CD1 C 132.826 0.1 1 628 205 58 PHE CE1 C 130.237 0.1 1 629 205 58 PHE CZ C 128.165 0.1 1 630 205 58 PHE N N 115.239 0.1 1 631 206 59 ILE H H 8.765 0.002 1 632 206 59 ILE HA H 5.292 0.001 1 633 206 59 ILE HB H 1.744 0.015 1 634 206 59 ILE HD1 H 1.011 0.02 1 635 206 59 ILE HG12 H 1.013 0.003 2 636 206 59 ILE HG13 H 1.694 0.002 2 637 206 59 ILE HG2 H 1.013 0.002 1 638 206 59 ILE C C 178.345 0.1 1 639 206 59 ILE CA C 60.606 0.1 1 640 206 59 ILE CB C 41.526 0.148 1 641 206 59 ILE CD1 C 14.700 0.1 1 642 206 59 ILE CG1 C 28.595 0.1 1 643 206 59 ILE CG2 C 18.241 0.1 1 644 206 59 ILE N N 118.688 0.1 1 645 207 60 SER H H 9.906 0.004 1 646 207 60 SER HB2 H 4.415 0.012 2 647 207 60 SER HB3 H 3.892 0.002 2 648 207 60 SER HG H 7.011 0.02 1 649 207 60 SER C C 173.688 0.1 1 650 207 60 SER CB C 65.150 0.1 1 651 207 60 SER N N 125.811 0.1 1 652 208 61 LYS HA H 4.879 0.02 1 653 208 61 LYS HB2 H 2.420 0.02 2 654 208 61 LYS HB3 H 2.187 0.008 2 655 208 61 LYS HD2 H 1.848 0.02 2 656 208 61 LYS HD3 H 1.848 0.02 2 657 208 61 LYS HE2 H 3.614 0.02 2 658 208 61 LYS HE3 H 3.543 0.02 2 659 208 61 LYS HG2 H 1.982 0.02 2 660 208 61 LYS HG3 H 1.845 0.002 2 661 208 61 LYS CA C 63.231 0.1 1 662 208 61 LYS CB C 34.746 0.1 1 663 208 61 LYS CE C 50.283 0.1 1 664 208 61 LYS CG C 25.035 0.1 1 665 209 62 PRO HA H 4.265 0.005 1 666 209 62 PRO HB2 H 2.574 0.02 2 667 209 62 PRO HB3 H 1.885 0.006 2 668 209 62 PRO HD2 H 3.802 0.02 2 669 209 62 PRO HD3 H 3.660 0.02 2 670 209 62 PRO HG2 H 2.208 0.02 2 671 209 62 PRO HG3 H 1.882 0.02 2 672 209 62 PRO CA C 65.150 0.1 1 673 209 62 PRO CB C 32.821 0.071 1 674 209 62 PRO CD C 50.607 0.1 1 675 209 62 PRO CG C 27.948 0.1 1 676 210 63 THR H H 7.335 0.02 1 677 210 63 THR HA H 4.932 0.02 1 678 210 63 THR HB H 4.157 0.02 1 679 210 63 THR HG1 H 5.570 0.02 1 680 210 63 THR HG2 H 1.464 0.02 1 681 210 63 THR C C 174.538 0.1 1 682 210 63 THR CA C 60.796 0.1 1 683 210 63 THR CB C 70.653 0.1 1 684 210 63 THR CG2 C 18.657 0.104 1 685 211 64 SER H H 8.232 0.002 1 686 211 64 SER HA H 4.685 0.02 1 687 211 64 SER HB2 H 4.403 0.004 2 688 211 64 SER HB3 H 4.151 0.012 2 689 211 64 SER HG H 5.574 0.02 1 690 211 64 SER C C 175.195 0.1 1 691 211 64 SER CA C 58.376 0.1 1 692 211 64 SER CB C 66.145 0.1 1 693 211 64 SER N N 117.539 0.1 1 694 212 65 ASP H H 8.960 0.006 1 695 212 65 ASP HA H 4.245 0.015 1 696 212 65 ASP HB2 H 2.695 0.006 2 697 212 65 ASP HB3 H 2.695 0.006 2 698 212 65 ASP C C 178.906 0.1 1 699 212 65 ASP CA C 58.366 0.1 1 700 212 65 ASP CB C 40.555 0.1 1 701 212 65 ASP N N 121.261 0.1 1 702 213 66 ALA H H 8.561 0.004 1 703 213 66 ALA HA H 4.134 0.02 1 704 213 66 ALA HB H 1.455 0.002 1 705 213 66 ALA C C 181.573 0.1 1 706 213 66 ALA CA C 55.664 0.1 1 707 213 66 ALA CB C 18.773 0.077 1 708 213 66 ALA N N 121.398 0.1 1 709 214 67 GLN H H 7.594 0.006 1 710 214 67 GLN HA H 3.916 0.006 1 711 214 67 GLN HB2 H 2.425 0.011 2 712 214 67 GLN HB3 H 2.425 0.011 2 713 214 67 GLN HE21 H 6.883 0.006 2 714 214 67 GLN HE22 H 8.592 0.02 2 715 214 67 GLN HG2 H 2.688 0.001 2 716 214 67 GLN HG3 H 2.084 0.02 2 717 214 67 GLN C C 176.606 0.1 1 718 214 67 GLN CA C 59.865 0.1 1 719 214 67 GLN CB C 30.275 0.1 1 720 214 67 GLN CG C 36.040 0.1 1 721 214 67 GLN N N 120.260 0.1 1 722 214 67 GLN NE2 N 116.301 0.1 1 723 215 68 LEU H H 8.350 0.008 1 724 215 68 LEU HA H 3.709 0.003 1 725 215 68 LEU HB2 H 1.884 0.02 2 726 215 68 LEU HB3 H 1.473 0.005 2 727 215 68 LEU HD1 H 0.776 0.007 2 728 215 68 LEU HD2 H 0.685 0.004 2 729 215 68 LEU HG H 1.451 0.02 1 730 215 68 LEU C C 178.770 0.1 1 731 215 68 LEU CA C 58.675 0.1 1 732 215 68 LEU CB C 42.561 0.1 1 733 215 68 LEU CD1 C 25.963 0.1 1 734 215 68 LEU CD2 C 24.942 0.1 1 735 215 68 LEU CG C 26.653 0.1 1 736 215 68 LEU N N 119.645 0.1 1 737 216 69 LYS H H 8.119 0.003 1 738 216 69 LYS HA H 3.803 0.003 1 739 216 69 LYS HB2 H 1.903 0.002 2 740 216 69 LYS HB3 H 1.903 0.002 2 741 216 69 LYS HD2 H 1.665 0.001 2 742 216 69 LYS HD3 H 1.665 0.001 2 743 216 69 LYS HE2 H 3.017 0.02 2 744 216 69 LYS HE3 H 3.017 0.02 2 745 216 69 LYS HG2 H 1.483 0.006 2 746 216 69 LYS HG3 H 1.359 0.009 2 747 216 69 LYS C C 178.539 0.1 1 748 216 69 LYS CA C 60.128 0.1 1 749 216 69 LYS CB C 33.012 0.132 1 750 216 69 LYS CD C 30.177 0.1 1 751 216 69 LYS CE C 42.307 0.1 1 752 216 69 LYS CG C 25.069 0.1 1 753 216 69 LYS N N 117.540 0.1 1 754 217 70 ALA H H 7.341 0.02 1 755 217 70 ALA HA H 4.266 0.004 1 756 217 70 ALA HB H 1.552 0.002 1 757 217 70 ALA C C 180.722 0.1 1 758 217 70 ALA CA C 54.914 0.1 1 759 217 70 ALA CB C 19.494 0.1 1 760 217 70 ALA N N 120.689 0.1 1 761 218 71 MET H H 8.430 0.005 1 762 218 71 MET HA H 4.593 0.008 1 763 218 71 MET HB2 H 1.949 0.02 2 764 218 71 MET HB3 H 1.949 0.02 2 765 218 71 MET HE H 1.703 0.02 1 766 218 71 MET HG2 H 2.603 0.008 2 767 218 71 MET HG3 H 2.603 0.008 2 768 218 71 MET C C 178.577 0.1 1 769 218 71 MET CA C 56.419 0.1 1 770 218 71 MET CB C 30.777 0.1 1 771 218 71 MET CE C 18.908 0.1 1 772 218 71 MET CG C 34.118 0.018 1 773 218 71 MET N N 121.925 0.1 1 774 219 72 LYS H H 8.723 0.006 1 775 219 72 LYS HA H 3.367 0.005 1 776 219 72 LYS HB2 H 1.942 0.02 2 777 219 72 LYS HB3 H 1.812 0.002 2 778 219 72 LYS HD2 H 1.738 0.003 2 779 219 72 LYS HD3 H 1.607 0.02 2 780 219 72 LYS HE2 H 3.061 0.02 2 781 219 72 LYS HE3 H 3.061 0.02 2 782 219 72 LYS HG2 H 1.606 0.007 2 783 219 72 LYS HG3 H 1.164 0.007 2 784 219 72 LYS C C 177.746 0.1 1 785 219 72 LYS CA C 60.986 0.1 1 786 219 72 LYS CB C 32.093 0.1 1 787 219 72 LYS CD C 30.214 0.1 1 788 219 72 LYS CE C 41.668 0.1 1 789 219 72 LYS CG C 25.358 0.1 1 790 219 72 LYS N N 120.327 0.1 1 791 220 73 GLU H H 7.664 0.001 1 792 220 73 GLU HA H 4.014 0.02 1 793 220 73 GLU HB2 H 2.211 0.015 2 794 220 73 GLU HB3 H 2.040 0.02 2 795 220 73 GLU HG2 H 2.561 0.005 2 796 220 73 GLU HG3 H 2.275 0.02 2 797 220 73 GLU C C 179.273 0.1 1 798 220 73 GLU CA C 60.040 0.1 1 799 220 73 GLU CB C 29.335 0.1 1 800 220 73 GLU CG C 36.944 0.1 1 801 220 73 GLU N N 116.949 0.1 1 802 221 74 TYR H H 7.474 0.004 1 803 221 74 TYR HA H 3.973 0.004 1 804 221 74 TYR HB2 H 3.459 0.02 2 805 221 74 TYR HB3 H 3.044 0.017 2 806 221 74 TYR HD1 H 6.870 0.004 1 807 221 74 TYR HD2 H 6.870 0.004 1 808 221 74 TYR HE1 H 6.442 0.02 1 809 221 74 TYR HE2 H 6.442 0.02 1 810 221 74 TYR C C 177.611 0.1 1 811 221 74 TYR CA C 61.916 0.1 1 812 221 74 TYR CB C 37.911 0.046 1 813 221 74 TYR CD1 C 133.603 0.1 1 814 221 74 TYR CE1 C 117.548 0.1 1 815 221 74 TYR N N 120.693 0.1 1 816 222 75 LEU H H 8.139 0.004 1 817 222 75 LEU HA H 3.559 0.007 1 818 222 75 LEU HB2 H 1.745 0.010 2 819 222 75 LEU HB3 H 1.383 0.004 2 820 222 75 LEU HD1 H 1.170 0.009 2 821 222 75 LEU HD2 H 0.522 0.007 2 822 222 75 LEU HG H 2.042 0.02 1 823 222 75 LEU C C 179.679 0.1 1 824 222 75 LEU CA C 58.058 0.1 1 825 222 75 LEU CB C 42.561 0.1 1 826 222 75 LEU CD1 C 24.048 0.1 1 827 222 75 LEU CD2 C 26.984 0.1 1 828 222 75 LEU CG C 26.977 0.1 1 829 222 75 LEU N N 120.330 0.1 1 830 223 76 ASP H H 9.275 0.006 1 831 223 76 ASP HA H 4.622 0.007 1 832 223 76 ASP HB2 H 2.838 0.004 2 833 223 76 ASP HB3 H 2.655 0.005 2 834 223 76 ASP C C 180.278 0.1 1 835 223 76 ASP CA C 57.470 0.1 1 836 223 76 ASP CB C 40.117 0.1 1 837 223 76 ASP N N 121.171 0.1 1 838 224 77 ARG H H 7.763 0.001 1 839 224 77 ARG HA H 3.994 0.005 1 840 224 77 ARG HB2 H 1.824 0.02 2 841 224 77 ARG HB3 H 1.760 0.007 2 842 224 77 ARG HD2 H 3.151 0.02 2 843 224 77 ARG HD3 H 3.123 0.02 2 844 224 77 ARG HE H 7.241 0.02 1 845 224 77 ARG HG2 H 1.748 0.007 2 846 224 77 ARG HG3 H 1.539 0.007 2 847 224 77 ARG C C 178.925 0.1 1 848 224 77 ARG CA C 59.285 0.1 1 849 224 77 ARG CB C 29.899 0.1 1 850 224 77 ARG CD C 43.839 0.1 1 851 224 77 ARG CG C 27.878 0.1 1 852 224 77 ARG N N 120.838 0.1 1 853 224 77 ARG NE N 84.663 0.1 1 854 225 78 LYS H H 7.145 0.003 1 855 225 78 LYS HA H 3.702 0.02 1 856 225 78 LYS HB2 H 0.848 0.015 2 857 225 78 LYS HB3 H 0.088 0.004 2 858 225 78 LYS HD2 H 0.724 0.02 2 859 225 78 LYS HD3 H 0.724 0.02 2 860 225 78 LYS HE2 H 2.332 0.02 2 861 225 78 LYS HE3 H 2.221 0.02 2 862 225 78 LYS HG2 H 0.500 0.02 2 863 225 78 LYS HG3 H -0.021 0.004 2 864 225 78 LYS C C 177.360 0.1 1 865 225 78 LYS CA C 56.004 0.1 1 866 225 78 LYS CB C 31.027 0.1 1 867 225 78 LYS CD C 27.624 0.1 1 868 225 78 LYS CE C 41.796 0.1 1 869 225 78 LYS CG C 23.409 0.1 1 870 225 78 LYS N N 117.373 0.1 1 871 226 79 GLY H H 7.742 0.007 1 872 226 79 GLY HA2 H 3.891 0.001 2 873 226 79 GLY HA3 H 4.087 0.02 2 874 226 79 GLY C C 175.331 0.1 1 875 226 79 GLY CA C 45.882 0.1 1 876 226 79 GLY N N 106.623 0.039 1 877 227 80 TRP H H 7.275 0.005 1 878 227 80 TRP HA H 5.146 0.002 1 879 227 80 TRP HB2 H 3.518 0.004 2 880 227 80 TRP HB3 H 3.074 0.02 2 881 227 80 TRP HD1 H 6.976 0.004 1 882 227 80 TRP HE1 H 10.205 0.004 1 883 227 80 TRP HE3 H 7.318 0.02 1 884 227 80 TRP HH2 H 6.364 0.003 1 885 227 80 TRP HZ2 H 7.293 0.003 1 886 227 80 TRP HZ3 H 6.400 0.02 1 887 227 80 TRP C C 175.988 0.1 1 888 227 80 TRP CA C 54.811 0.1 1 889 227 80 TRP CB C 31.429 0.1 1 890 227 80 TRP CD1 C 124.281 0.1 1 891 227 80 TRP CE3 C 119.361 0.1 1 892 227 80 TRP CH2 C 124.540 0.1 1 893 227 80 TRP CZ2 C 113.923 0.1 1 894 227 80 TRP CZ3 C 121.691 0.1 1 895 227 80 TRP N N 120.731 0.1 1 896 227 80 TRP NE1 N 127.768 0.1 1 897 228 81 TRP H H 8.898 0.005 1 898 228 81 TRP HA H 4.404 0.007 1 899 228 81 TRP HB2 H 3.358 0.012 2 900 228 81 TRP HB3 H 3.070 0.006 2 901 228 81 TRP HD1 H 7.252 0.02 1 902 228 81 TRP HE1 H 9.986 0.004 1 903 228 81 TRP HE3 H 7.303 0.013 1 904 228 81 TRP HH2 H 7.036 0.009 1 905 228 81 TRP HZ2 H 7.339 0.02 1 906 228 81 TRP HZ3 H 6.800 0.003 1 907 228 81 TRP C C 175.118 0.1 1 908 228 81 TRP CA C 58.841 0.1 1 909 228 81 TRP CB C 30.338 0.1 1 910 228 81 TRP CD1 C 127.388 0.1 1 911 228 81 TRP CE3 C 120.397 0.1 1 912 228 81 TRP CH2 C 124.799 0.1 1 913 228 81 TRP CZ2 C 114.700 0.1 1 914 228 81 TRP CZ3 C 121.950 0.1 1 915 228 81 TRP N N 122.521 0.1 1 916 228 81 TRP NE1 N 129.398 0.1 1 917 229 82 TYR H H 6.145 0.004 1 918 229 82 TYR HA H 4.443 0.007 1 919 229 82 TYR HB2 H 3.030 0.006 2 920 229 82 TYR HB3 H 2.399 0.001 2 921 229 82 TYR HD1 H 6.636 0.007 1 922 229 82 TYR HD2 H 6.636 0.007 1 923 229 82 TYR HE1 H 6.647 0.002 1 924 229 82 TYR HE2 H 6.647 0.002 1 925 229 82 TYR C C 172.026 0.1 1 926 229 82 TYR CA C 56.770 0.007 1 927 229 82 TYR CB C 39.992 0.1 1 928 229 82 TYR CD1 C 134.121 0.1 1 929 229 82 TYR CE1 C 117.548 0.1 1 930 229 82 TYR N N 117.821 0.1 1 931 230 83 GLU H H 8.500 0.001 1 932 230 83 GLU HA H 4.353 0.02 1 933 230 83 GLU HB2 H 1.772 0.013 2 934 230 83 GLU HB3 H 1.772 0.013 2 935 230 83 GLU HG2 H 2.059 0.02 2 936 230 83 GLU HG3 H 2.045 0.005 2 937 230 83 GLU C C 174.306 0.1 1 938 230 83 GLU CA C 54.591 0.1 1 939 230 83 GLU CB C 33.786 0.1 1 940 230 83 GLU CG C 36.433 0.1 1 941 230 83 GLU N N 117.439 0.1 1 942 231 84 VAL H H 8.448 0.003 1 943 231 84 VAL HA H 4.998 0.014 1 944 231 84 VAL HB H 1.977 0.002 1 945 231 84 VAL HG1 H 1.009 0.009 2 946 231 84 VAL HG2 H 1.009 0.009 2 947 231 84 VAL C C 175.543 0.1 1 948 231 84 VAL CA C 61.365 0.1 1 949 231 84 VAL CB C 33.543 0.1 1 950 231 84 VAL CG1 C 21.877 0.1 1 951 231 84 VAL N N 123.979 0.1 1 952 232 85 LYS H H 9.240 0.003 1 953 232 85 LYS HA H 4.442 0.003 1 954 232 85 LYS HB2 H 1.893 0.003 2 955 232 85 LYS HB3 H 1.612 0.003 2 956 232 85 LYS HD2 H 1.612 0.02 2 957 232 85 LYS HD3 H 1.612 0.02 2 958 232 85 LYS HE2 H 2.852 0.007 2 959 232 85 LYS HE3 H 2.852 0.007 2 960 232 85 LYS HG2 H 1.309 0.004 2 961 232 85 LYS HG3 H 1.249 0.001 2 962 232 85 LYS C C 180.730 0.1 1 963 232 85 LYS CA C 56.764 0.008 1 964 232 85 LYS CB C 35.069 0.1 1 965 232 85 LYS CD C 29.890 0.1 1 966 232 85 LYS CE C 42.838 0.1 1 967 232 85 LYS CG C 25.358 0.1 1 968 232 85 LYS N N 134.151 0.1 1 stop_ save_