data_18157 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for the Avirulence homolog-5 ; _BMRB_accession_number 18157 _BMRB_flat_file_name bmr18157.str _Entry_type original _Submission_date 2011-12-20 _Accession_date 2011-12-20 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Azurmendi Hugo . . 2 Sun Furong . . 3 Capelluto Daniel . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 103 "13C chemical shifts" 323 "15N chemical shifts" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-14 update BMRB 'update entry citation' 2012-01-04 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis for interactions of the Phytophthora sojae RxLR effector Avh5 with phosphatidylinositol 3-phosphate and for host cell entry.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23075041 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sun Furong . . 2 Kale Shiv D. . 3 Azurmendi Hugo F. . 4 Li Dan . . 5 Tyler Brett M. . 6 Capelluto Daniel G.S. . stop_ _Journal_abbreviation 'Mol. Plant Microbe Interact.' _Journal_name_full 'Molecular plant-microbe interactions : MPMI' _Journal_volume 26 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 330 _Page_last 344 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Avh5 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Avh5 $Avh5 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_Avh5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Avh5 _Molecular_mass 13874 _Mol_thiol_state 'not present' loop_ _Biological_function 'To suppress host defense' stop_ _Details ; Pre-mature Avh5 includes a 19-amino acid long signal peptide at the amino-terminus. The signal peptide is believed to be cleaved when the protein is secreted out of the pathogen cells, and thus, we exclude it out for protein expression. The current polypeptide chain is a mature form of Avh5. ; ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; GPLGSTRVPDDANLQSVNAP VQTVTRSRRFLRTADTDIVY EPKVHNPGKKQVFIEDKLQK ALTDPKKNKKLYARWYNSGF TVKQVEGGLDQNENRELELT YKNLALGYAKYYQARRSQEA K ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 LEU 4 GLY 5 SER 6 THR 7 ARG 8 VAL 9 PRO 10 ASP 11 ASP 12 ALA 13 ASN 14 LEU 15 GLN 16 SER 17 VAL 18 ASN 19 ALA 20 PRO 21 VAL 22 GLN 23 THR 24 VAL 25 THR 26 ARG 27 SER 28 ARG 29 ARG 30 PHE 31 LEU 32 ARG 33 THR 34 ALA 35 ASP 36 THR 37 ASP 38 ILE 39 VAL 40 TYR 41 GLU 42 PRO 43 LYS 44 VAL 45 HIS 46 ASN 47 PRO 48 GLY 49 LYS 50 LYS 51 GLN 52 VAL 53 PHE 54 ILE 55 GLU 56 ASP 57 LYS 58 LEU 59 GLN 60 LYS 61 ALA 62 LEU 63 THR 64 ASP 65 PRO 66 LYS 67 LYS 68 ASN 69 LYS 70 LYS 71 LEU 72 TYR 73 ALA 74 ARG 75 TRP 76 TYR 77 ASN 78 SER 79 GLY 80 PHE 81 THR 82 VAL 83 LYS 84 GLN 85 VAL 86 GLU 87 GLY 88 GLY 89 LEU 90 ASP 91 GLN 92 ASN 93 GLU 94 ASN 95 ARG 96 GLU 97 LEU 98 GLU 99 LEU 100 THR 101 TYR 102 LYS 103 ASN 104 LEU 105 ALA 106 LEU 107 GLY 108 TYR 109 ALA 110 LYS 111 TYR 112 TYR 113 GLN 114 ALA 115 ARG 116 ARG 117 SER 118 GLN 119 GLU 120 ALA 121 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value GB AEK80452 "Avh5 [Phytophthora sojae]" 98.35 135 97.48 99.16 2.94e-79 GB AEK80453 "Avh5 [Phytophthora sojae]" 98.35 135 97.48 99.16 2.94e-79 GB AEK80454 "Avh5 [Phytophthora sojae]" 98.35 135 97.48 99.16 2.94e-79 GB EGZ14529 "avirulence protein 1b [Phytophthora sojae]" 98.35 135 97.48 99.16 2.94e-79 REF XP_009528278 "avirulence protein 1b [Phytophthora sojae]" 98.35 135 97.48 99.16 2.94e-79 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Avh5 'Phytophthora sojae' 67593 Eukaryota . Phytophthora sojae 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 $Avh5 'recombinant technology' . Escherichia coli Rosetta pGEX6P-1 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 $Avh5 1 mM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_Topspin_2.1 _Saveframe_category software _Name Topspin _Version 2.1 loop_ _Vendor _Address _Electronic_address CCPN . . 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'chemical shift assignment' collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '20 mM d11-Tris-HCl, pH 5.8, 100 mM NaCl, 1 mM sodium azide' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 5.8 . pH pressure 1 . atm temperature 298.15 . 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 '2D 1H-15N HSQC' '3D HNCO' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' 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 Avh5 _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 PRO C C 177.003 0.001 1 2 2 2 PRO CA C 63.046 0.018 1 3 2 2 PRO CB C 32.235 0.009 1 4 3 3 LEU H H 8.527 0.032 1 5 3 3 LEU C C 177.933 0.009 1 6 3 3 LEU CA C 55.392 0.013 1 7 3 3 LEU CB C 42.216 0.009 1 8 3 3 LEU N N 122.522 0.020 1 9 4 4 GLY H H 8.415 0.033 1 10 4 4 GLY C C 174.181 0.005 1 11 4 4 GLY CA C 45.256 0.003 1 12 4 4 GLY N N 109.920 0.018 1 13 5 5 SER H H 8.218 0.028 1 14 5 5 SER C C 174.792 0.000 1 15 5 5 SER CA C 58.211 0.044 1 16 5 5 SER CB C 63.944 0.003 1 17 5 5 SER N N 115.509 0.021 1 18 6 6 THR H H 8.210 0.032 1 19 6 6 THR C C 174.179 0.005 1 20 6 6 THR CA C 61.893 0.031 1 21 6 6 THR CB C 69.675 0.000 1 22 6 6 THR N N 116.246 0.090 1 23 7 7 ARG H H 8.313 0.033 1 24 7 7 ARG C C 175.887 0.002 1 25 7 7 ARG CA C 55.872 0.009 1 26 7 7 ARG CB C 30.846 0.036 1 27 7 7 ARG N N 123.975 0.023 1 28 8 8 VAL H H 8.303 0.032 1 29 8 8 VAL C C 174.470 0.000 1 30 8 8 VAL CA C 59.882 0.000 1 31 8 8 VAL CB C 32.327 0.000 1 32 8 8 VAL N N 123.695 0.000 1 33 9 9 PRO C C 176.645 0.000 1 34 9 9 PRO CA C 63.259 0.000 1 35 9 9 PRO CB C 32.050 0.000 1 36 10 10 ASP H H 8.383 0.032 1 37 10 10 ASP C C 176.100 0.014 1 38 10 10 ASP CA C 54.450 0.045 1 39 10 10 ASP CB C 40.837 0.067 1 40 10 10 ASP N N 120.610 0.000 1 41 11 11 ASP H H 8.214 0.032 1 42 11 11 ASP C C 176.416 0.015 1 43 11 11 ASP CA C 54.250 0.039 1 44 11 11 ASP CB C 40.885 0.099 1 45 11 11 ASP N N 120.135 0.018 1 46 12 12 ALA H H 8.228 0.032 1 47 12 12 ALA C C 177.900 0.007 1 48 12 12 ALA CA C 53.207 0.011 1 49 12 12 ALA CB C 18.936 0.003 1 50 12 12 ALA N N 124.170 0.027 1 51 13 13 ASN H H 8.346 0.032 1 52 13 13 ASN C C 175.463 0.002 1 53 13 13 ASN CA C 53.461 0.055 1 54 13 13 ASN CB C 38.580 0.017 1 55 13 13 ASN N N 116.591 0.020 1 56 14 14 LEU H H 8.028 0.032 1 57 14 14 LEU C C 177.502 0.014 1 58 14 14 LEU CA C 55.572 0.005 1 59 14 14 LEU CB C 42.062 0.043 1 60 14 14 LEU N N 121.731 0.017 1 61 15 15 GLN H H 8.254 0.032 1 62 15 15 GLN C C 176.085 0.032 1 63 15 15 GLN CA C 55.935 0.010 1 64 15 15 GLN CB C 29.155 0.008 1 65 15 15 GLN N N 119.934 0.022 1 66 16 16 SER H H 8.217 0.025 1 67 16 16 SER C C 174.708 0.000 1 68 16 16 SER CA C 58.349 0.002 1 69 16 16 SER CB C 63.674 0.040 1 70 16 16 SER N N 116.427 0.074 1 71 17 17 VAL H H 8.074 0.032 1 72 17 17 VAL C C 175.809 0.002 1 73 17 17 VAL CA C 62.412 0.059 1 74 17 17 VAL CB C 32.446 0.086 1 75 17 17 VAL N N 121.057 0.024 1 76 18 18 ASN H H 8.379 0.032 1 77 18 18 ASN C C 174.258 0.008 1 78 18 18 ASN CA C 52.922 0.023 1 79 18 18 ASN CB C 38.946 0.021 1 80 18 18 ASN N N 121.387 0.000 1 81 19 19 ALA H H 8.074 0.029 1 82 19 19 ALA C C 175.211 0.000 1 83 19 19 ALA CA C 50.672 0.000 1 84 19 19 ALA CB C 18.187 0.000 1 85 19 19 ALA N N 125.411 0.034 1 86 20 20 PRO C C 176.951 0.000 1 87 20 20 PRO CA C 62.953 0.000 1 88 20 20 PRO CB C 31.885 0.000 1 89 21 21 VAL H H 8.206 0.032 1 90 21 21 VAL C C 176.280 0.011 1 91 21 21 VAL CA C 62.403 0.016 1 92 21 21 VAL CB C 32.659 0.033 1 93 21 21 VAL N N 120.356 0.014 1 94 22 22 GLN H H 8.505 0.032 1 95 22 22 GLN C C 175.973 0.010 1 96 22 22 GLN CA C 55.689 0.020 1 97 22 22 GLN CB C 29.511 0.029 1 98 22 22 GLN N N 124.092 0.031 1 99 23 23 THR H H 8.239 0.032 1 100 23 23 THR C C 174.512 0.006 1 101 23 23 THR CA C 62.054 0.000 1 102 23 23 THR CB C 69.747 0.023 1 103 23 23 THR N N 116.446 0.014 1 104 24 24 VAL H H 8.220 0.032 1 105 24 24 VAL C C 176.242 0.006 1 106 24 24 VAL CA C 62.406 0.017 1 107 24 24 VAL CB C 32.668 0.027 1 108 24 24 VAL N N 122.745 0.021 1 109 25 25 THR H H 8.234 0.032 1 110 25 25 THR C C 174.497 0.001 1 111 25 25 THR CA C 62.110 0.039 1 112 25 25 THR CB C 69.638 0.024 1 113 25 25 THR N N 118.515 0.026 1 114 26 26 ARG H H 8.371 0.035 1 115 26 26 ARG C C 176.244 0.014 1 116 26 26 ARG CA C 56.262 0.054 1 117 26 26 ARG CB C 30.708 0.010 1 118 26 26 ARG N N 123.793 0.164 1 119 27 27 SER H H 8.310 0.026 1 120 27 27 SER C C 174.634 0.000 1 121 27 27 SER CA C 58.476 0.022 1 122 27 27 SER CB C 63.769 0.001 1 123 27 27 SER N N 116.685 0.017 1 124 28 28 ARG H H 8.345 0.032 1 125 28 28 ARG C C 176.074 0.008 1 126 28 28 ARG CA C 56.222 0.000 1 127 28 28 ARG CB C 30.529 0.036 1 128 28 28 ARG N N 123.010 0.000 1 129 29 29 ARG H H 8.181 0.032 1 130 29 29 ARG C C 175.841 0.008 1 131 29 29 ARG CA C 56.361 0.000 1 132 29 29 ARG CB C 30.660 0.011 1 133 29 29 ARG N N 121.413 0.051 1 134 30 30 PHE H H 8.176 0.033 1 135 30 30 PHE C C 175.270 0.007 1 136 30 30 PHE CA C 57.627 0.007 1 137 30 30 PHE CB C 39.457 0.010 1 138 30 30 PHE N N 120.680 0.055 1 139 31 31 LEU H H 8.084 0.032 1 140 31 31 LEU C C 176.635 0.010 1 141 31 31 LEU CA C 54.941 0.067 1 142 31 31 LEU CB C 42.613 0.033 1 143 31 31 LEU N N 123.553 0.017 1 144 32 32 ARG H H 8.324 0.033 1 145 32 32 ARG C C 176.359 0.007 1 146 32 32 ARG CA C 55.978 0.017 1 147 32 32 ARG CB C 30.720 0.009 1 148 32 32 ARG N N 122.020 0.058 1 149 33 33 THR H H 8.171 0.032 1 150 33 33 THR C C 174.320 0.012 1 151 33 33 THR CA C 61.869 0.027 1 152 33 33 THR CB C 69.794 0.019 1 153 33 33 THR N N 115.383 0.016 1 154 34 34 ALA H H 8.335 0.032 1 155 34 34 ALA C C 177.483 0.015 1 156 34 34 ALA CA C 52.650 0.007 1 157 34 34 ALA CB C 19.316 0.010 1 158 34 34 ALA N N 125.276 0.027 1 159 35 35 ASP H H 8.297 0.032 1 160 35 35 ASP C C 176.401 0.012 1 161 35 35 ASP CA C 54.698 0.035 1 162 35 35 ASP CB C 40.855 0.008 1 163 35 35 ASP N N 119.049 0.025 1 164 36 36 THR H H 7.916 0.032 1 165 36 36 THR C C 174.215 0.010 1 166 36 36 THR CA C 61.847 0.030 1 167 36 36 THR CB C 69.669 0.038 1 168 36 36 THR N N 112.395 0.018 1 169 37 37 ASP H H 8.267 0.032 1 170 37 37 ASP C C 175.813 0.006 1 171 37 37 ASP CA C 54.418 0.008 1 172 37 37 ASP CB C 40.869 0.008 1 173 37 37 ASP N N 122.489 0.035 1 174 38 38 ILE H H 7.932 0.032 1 175 38 38 ILE C C 175.714 0.000 1 176 38 38 ILE CA C 61.189 0.045 1 177 38 38 ILE CB C 38.641 0.000 1 178 38 38 ILE N N 120.758 0.022 1 179 39 39 VAL H H 8.079 0.032 1 180 39 39 VAL C C 175.479 0.001 1 181 39 39 VAL CA C 62.114 0.023 1 182 39 39 VAL CB C 32.709 0.046 1 183 39 39 VAL N N 124.309 0.000 1 184 40 40 TYR H H 8.300 0.030 1 185 40 40 TYR C C 174.932 0.007 1 186 40 40 TYR CA C 57.753 0.031 1 187 40 40 TYR CB C 38.960 0.016 1 188 40 40 TYR N N 124.887 0.028 1 189 41 41 GLU H H 8.174 0.028 1 190 41 41 GLU C C 173.662 0.000 1 191 41 41 GLU CA C 53.648 0.000 1 192 41 41 GLU CB C 30.060 0.000 1 193 41 41 GLU N N 124.702 0.032 1 194 42 42 PRO C C 176.781 0.000 1 195 42 42 PRO CA C 62.972 0.000 1 196 42 42 PRO CB C 31.874 0.000 1 197 43 43 LYS H H 8.373 0.033 1 198 43 43 LYS C C 176.545 0.020 1 199 43 43 LYS CA C 56.248 0.046 1 200 43 43 LYS CB C 32.830 0.021 1 201 43 43 LYS N N 120.847 0.028 1 202 44 44 VAL H H 7.966 0.032 1 203 44 44 VAL C C 175.678 0.004 1 204 44 44 VAL CA C 62.022 0.013 1 205 44 44 VAL CB C 32.688 0.027 1 206 44 44 VAL N N 120.220 0.021 1 207 45 45 HIS H H 8.580 0.032 1 208 45 45 HIS C C 173.669 0.010 1 209 45 45 HIS CA C 55.159 0.047 1 210 45 45 HIS CB C 29.162 0.016 1 211 45 45 HIS N N 122.506 0.031 1 212 46 46 ASN H H 8.564 0.033 1 213 46 46 ASN C C 173.093 0.000 1 214 46 46 ASN CA C 51.272 0.000 1 215 46 46 ASN CB C 38.781 0.000 1 216 46 46 ASN N N 121.698 0.019 1 217 47 47 PRO C C 177.274 0.011 1 218 47 47 PRO CA C 63.551 0.002 1 219 47 47 PRO CB C 32.010 0.019 1 220 48 48 GLY H H 8.371 0.033 1 221 48 48 GLY C C 173.903 0.009 1 222 48 48 GLY CA C 45.138 0.016 1 223 48 48 GLY N N 108.588 0.018 1 224 49 49 LYS H H 8.063 0.035 1 225 49 49 LYS C C 176.486 0.010 1 226 49 49 LYS CA C 56.125 0.012 1 227 49 49 LYS CB C 33.036 0.041 1 228 49 49 LYS N N 120.803 0.026 1 229 50 50 LYS H H 8.335 0.032 1 230 50 50 LYS C C 176.291 0.026 1 231 50 50 LYS CA C 56.308 0.002 1 232 50 50 LYS CB C 32.846 0.028 1 233 50 50 LYS N N 122.766 0.000 1 234 51 51 GLN H H 8.368 0.032 1 235 51 51 GLN C C 175.359 0.015 1 236 51 51 GLN CA C 55.612 0.011 1 237 51 51 GLN CB C 29.600 0.015 1 238 51 51 GLN N N 122.184 0.055 1 239 52 52 VAL H H 8.110 0.025 1 240 52 52 VAL CA C 62.182 0.000 1 241 52 52 VAL CB C 32.639 0.000 1 242 52 52 VAL N N 121.587 0.017 1 243 54 54 ILE C C 175.218 0.013 1 244 54 54 ILE CA C 60.608 0.036 1 245 54 54 ILE CB C 39.215 0.026 1 246 55 55 GLU H H 8.528 0.032 1 247 55 55 GLU C C 176.245 0.007 1 248 55 55 GLU CA C 57.043 0.011 1 249 55 55 GLU CB C 30.111 0.041 1 250 55 55 GLU N N 125.314 0.028 1 251 56 56 ASP H H 8.342 0.001 1 252 56 56 ASP C C 176.810 0.005 1 253 56 56 ASP CA C 55.251 0.076 1 254 56 56 ASP CB C 41.141 0.059 1 255 56 56 ASP N N 121.464 0.054 1 256 57 57 LYS H H 8.331 0.032 1 257 57 57 LYS C C 177.266 0.012 1 258 57 57 LYS CA C 57.272 0.030 1 259 57 57 LYS CB C 32.324 0.053 1 260 57 57 LYS N N 119.948 0.050 1 261 58 58 LEU H H 7.981 0.032 1 262 58 58 LEU C C 177.731 0.026 1 263 58 58 LEU CA C 55.706 0.039 1 264 58 58 LEU CB C 41.949 0.039 1 265 58 58 LEU N N 120.932 0.043 1 266 59 59 GLN H H 8.207 0.032 1 267 59 59 GLN C C 177.387 0.002 1 268 59 59 GLN CA C 58.200 0.052 1 269 59 59 GLN CB C 28.452 0.035 1 270 59 59 GLN N N 119.826 0.013 1 271 60 60 LYS H H 8.151 0.026 1 272 60 60 LYS C C 177.385 0.004 1 273 60 60 LYS CA C 57.606 0.036 1 274 60 60 LYS CB C 32.392 0.059 1 275 60 60 LYS N N 118.737 0.000 1 276 61 61 ALA H H 7.832 0.032 1 277 61 61 ALA C C 178.555 0.009 1 278 61 61 ALA CA C 53.426 0.069 1 279 61 61 ALA CB C 18.949 0.009 1 280 61 61 ALA N N 122.154 0.030 1 281 62 62 LEU H H 7.855 0.033 1 282 62 62 LEU C C 177.664 0.010 1 283 62 62 LEU CA C 55.781 0.023 1 284 62 62 LEU CB C 42.163 0.034 1 285 62 62 LEU N N 117.371 0.046 1 286 63 63 THR H H 7.643 0.033 1 287 63 63 THR C C 173.791 0.012 1 288 63 63 THR CA C 61.416 0.006 1 289 63 63 THR CB C 69.543 0.000 1 290 63 63 THR N N 109.451 0.018 1 291 64 64 ASP H H 7.699 0.033 1 292 64 64 ASP C C 174.646 0.000 1 293 64 64 ASP CA C 51.215 0.000 1 294 64 64 ASP CB C 42.012 0.000 1 295 64 64 ASP N N 123.865 0.032 1 296 65 65 PRO C C 179.039 0.000 1 297 65 65 PRO CA C 64.621 0.009 1 298 65 65 PRO CB C 32.246 0.007 1 299 66 66 LYS H H 8.166 0.032 1 300 66 66 LYS C C 179.185 0.000 1 301 66 66 LYS CA C 58.820 0.013 1 302 66 66 LYS CB C 31.819 0.004 1 303 66 66 LYS N N 117.975 0.051 1 304 67 67 LYS H H 7.588 0.031 1 305 67 67 LYS C C 178.962 0.030 1 306 67 67 LYS CA C 58.287 0.012 1 307 67 67 LYS CB C 32.350 0.034 1 308 67 67 LYS N N 119.614 0.094 1 309 68 68 ASN H H 8.173 0.034 1 310 68 68 ASN C C 175.439 0.005 1 311 68 68 ASN CA C 55.163 0.082 1 312 68 68 ASN CB C 37.243 0.028 1 313 68 68 ASN N N 118.937 0.021 1 314 69 69 LYS H H 7.444 0.031 1 315 69 69 LYS C C 178.228 0.009 1 316 69 69 LYS CA C 59.789 0.036 1 317 69 69 LYS CB C 31.847 0.000 1 318 69 69 LYS N N 117.678 0.021 1 319 70 70 LYS H H 7.206 0.032 1 320 70 70 LYS C C 178.995 0.015 1 321 70 70 LYS CA C 58.883 0.014 1 322 70 70 LYS CB C 32.039 0.011 1 323 70 70 LYS N N 117.658 0.002 1 324 71 71 LEU H H 6.973 0.032 1 325 71 71 LEU C C 176.916 0.005 1 326 71 71 LEU CA C 57.172 0.022 1 327 71 71 LEU CB C 40.840 0.023 1 328 71 71 LEU N N 122.336 0.021 1 329 72 72 TYR H H 7.725 0.032 1 330 72 72 TYR C C 178.204 0.008 1 331 72 72 TYR CA C 56.790 0.005 1 332 72 72 TYR CB C 34.334 0.021 1 333 72 72 TYR N N 115.922 0.019 1 334 73 73 ALA H H 7.815 0.035 1 335 73 73 ALA C C 179.564 0.006 1 336 73 73 ALA CA C 55.582 0.009 1 337 73 73 ALA CB C 17.996 0.050 1 338 73 73 ALA N N 119.794 0.094 1 339 74 74 ARG H H 7.443 0.032 1 340 74 74 ARG C C 180.213 0.028 1 341 74 74 ARG CA C 59.495 0.014 1 342 74 74 ARG CB C 29.551 0.029 1 343 74 74 ARG N N 119.167 0.022 1 344 75 75 TRP H H 8.757 0.032 1 345 75 75 TRP C C 178.112 0.006 1 346 75 75 TRP CA C 58.170 0.035 1 347 75 75 TRP CB C 29.111 0.050 1 348 75 75 TRP N N 122.946 0.018 1 349 76 76 TYR H H 9.513 0.032 1 350 76 76 TYR C C 181.425 0.021 1 351 76 76 TYR CA C 62.591 0.015 1 352 76 76 TYR CB C 40.290 0.063 1 353 76 76 TYR N N 122.262 0.038 1 354 77 77 ASN H H 9.202 0.031 1 355 77 77 ASN C C 177.343 0.005 1 356 77 77 ASN CA C 55.561 0.033 1 357 77 77 ASN CB C 37.837 0.027 1 358 77 77 ASN N N 121.001 0.044 1 359 78 78 SER H H 7.851 0.025 1 360 78 78 SER C C 173.389 0.000 1 361 78 78 SER CA C 59.584 0.083 1 362 78 78 SER CB C 63.518 0.012 1 363 78 78 SER N N 114.547 0.034 1 364 79 79 GLY H H 7.849 0.027 1 365 79 79 GLY C C 175.152 0.006 1 366 79 79 GLY CA C 45.296 0.012 1 367 79 79 GLY N N 108.344 0.025 1 368 80 80 PHE H H 7.829 0.034 1 369 80 80 PHE C C 177.610 0.009 1 370 80 80 PHE CA C 55.426 0.077 1 371 80 80 PHE CB C 37.818 0.041 1 372 80 80 PHE N N 118.851 0.000 1 373 81 81 THR H H 8.788 0.032 1 374 81 81 THR C C 175.101 0.005 1 375 81 81 THR CA C 60.515 0.055 1 376 81 81 THR CB C 70.538 0.049 1 377 81 81 THR N N 116.565 0.000 1 378 82 82 VAL H H 8.124 0.032 1 379 82 82 VAL C C 177.777 0.000 1 380 82 82 VAL CA C 67.299 0.000 1 381 82 82 VAL CB C 31.155 0.000 1 382 82 82 VAL N N 120.145 0.000 1 383 85 85 VAL H H 7.636 0.031 1 384 85 85 VAL C C 177.350 0.015 1 385 85 85 VAL CA C 66.255 0.007 1 386 85 85 VAL N N 120.796 0.000 1 387 86 86 GLU H H 8.495 0.035 1 388 86 86 GLU C C 178.836 0.016 1 389 86 86 GLU CA C 59.630 0.006 1 390 86 86 GLU CB C 29.348 0.136 1 391 86 86 GLU N N 118.784 0.015 1 392 87 87 GLY H H 7.867 0.033 1 393 87 87 GLY C C 175.669 0.032 1 394 87 87 GLY CA C 46.152 0.028 1 395 87 87 GLY N N 103.876 0.000 1 396 88 88 GLY H H 7.586 0.037 1 397 88 88 GLY C C 175.046 0.015 1 398 88 88 GLY CA C 45.833 0.028 1 399 88 88 GLY N N 108.559 0.028 1 400 89 89 LEU H H 7.650 0.035 1 401 89 89 LEU C C 177.335 0.007 1 402 89 89 LEU CA C 55.676 0.035 1 403 89 89 LEU CB C 40.990 0.066 1 404 89 89 LEU N N 120.888 0.039 1 405 90 90 ASP H H 7.836 0.032 1 406 90 90 ASP C C 176.350 0.004 1 407 90 90 ASP CA C 54.729 0.001 1 408 90 90 ASP CB C 40.492 0.002 1 409 90 90 ASP N N 119.088 0.047 1 410 91 91 GLN H H 7.820 0.033 1 411 91 91 GLN C C 175.806 0.009 1 412 91 91 GLN CA C 55.922 0.022 1 413 91 91 GLN CB C 28.857 0.021 1 414 91 91 GLN N N 118.643 0.008 1 415 92 92 ASN H H 8.096 0.032 1 416 92 92 ASN C C 175.038 0.005 1 417 92 92 ASN CA C 54.126 0.034 1 418 92 92 ASN CB C 39.441 0.013 1 419 92 92 ASN N N 118.363 0.026 1 420 93 93 GLU H H 8.439 0.033 1 421 93 93 GLU C C 175.844 0.009 1 422 93 93 GLU CA C 56.811 0.032 1 423 93 93 GLU CB C 29.840 0.018 1 424 93 93 GLU N N 120.999 0.013 1 425 94 94 ASN H H 8.149 0.032 1 426 94 94 ASN C C 175.816 0.021 1 427 94 94 ASN CA C 52.743 0.025 1 428 94 94 ASN CB C 38.621 0.051 1 429 94 94 ASN N N 117.943 0.068 1 430 95 95 ARG H H 8.733 0.031 1 431 95 95 ARG C C 177.993 0.012 1 432 95 95 ARG CA C 58.354 0.004 1 433 95 95 ARG CB C 29.659 0.058 1 434 95 95 ARG N N 124.328 0.017 1 435 96 96 GLU H H 8.489 0.025 1 436 96 96 GLU C C 178.021 0.001 1 437 96 96 GLU CA C 58.555 0.043 1 438 96 96 GLU CB C 28.878 0.026 1 439 96 96 GLU N N 118.953 0.011 1 440 97 97 LEU H H 7.733 0.033 1 441 97 97 LEU C C 177.004 0.004 1 442 97 97 LEU CA C 55.037 0.067 1 443 97 97 LEU CB C 42.194 0.049 1 444 97 97 LEU N N 119.509 0.000 1 445 98 98 GLU H H 7.779 0.031 1 446 98 98 GLU C C 178.174 0.003 1 447 98 98 GLU CA C 59.696 0.033 1 448 98 98 GLU CB C 29.402 0.040 1 449 98 98 GLU N N 120.199 0.028 1 450 99 99 LEU H H 8.322 0.026 1 451 99 99 LEU C C 178.875 0.020 1 452 99 99 LEU CA C 57.904 0.002 1 453 99 99 LEU CB C 41.171 0.048 1 454 99 99 LEU N N 119.799 0.026 1 455 100 100 THR H H 7.819 0.034 1 456 100 100 THR N N 116.425 0.022 1 457 104 104 LEU C C 180.011 0.000 1 458 104 104 LEU CA C 57.626 0.000 1 459 104 104 LEU CB C 42.955 0.000 1 460 105 105 ALA H H 8.422 0.033 1 461 105 105 ALA C C 179.954 0.000 1 462 105 105 ALA CA C 55.945 0.000 1 463 105 105 ALA CB C 18.200 0.000 1 464 105 105 ALA N N 123.076 0.000 1 465 109 109 ALA H H 8.030 0.034 1 466 109 109 ALA C C 180.466 0.007 1 467 109 109 ALA CA C 55.534 0.061 1 468 109 109 ALA CB C 17.758 0.061 1 469 109 109 ALA N N 120.869 0.091 1 470 110 110 LYS H H 7.370 0.032 1 471 110 110 LYS C C 178.870 0.009 1 472 110 110 LYS CA C 59.109 0.023 1 473 110 110 LYS CB C 32.402 0.041 1 474 110 110 LYS N N 116.828 0.019 1 475 111 111 TYR H H 7.924 0.032 1 476 111 111 TYR C C 176.476 0.018 1 477 111 111 TYR CA C 61.629 0.022 1 478 111 111 TYR CB C 39.095 0.063 1 479 111 111 TYR N N 122.887 0.035 1 480 112 112 TYR H H 9.415 0.032 1 481 112 112 TYR C C 177.130 0.006 1 482 112 112 TYR CA C 61.417 0.019 1 483 112 112 TYR CB C 39.347 0.010 1 484 112 112 TYR N N 121.120 0.035 1 485 113 113 GLN H H 7.738 0.033 1 486 113 113 GLN C C 178.583 0.009 1 487 113 113 GLN CA C 58.423 0.038 1 488 113 113 GLN CB C 28.269 0.016 1 489 113 113 GLN N N 115.708 0.010 1 490 114 114 ALA H H 7.643 0.036 1 491 114 114 ALA C C 180.242 0.015 1 492 114 114 ALA CA C 54.847 0.055 1 493 114 114 ALA CB C 17.719 0.028 1 494 114 114 ALA N N 121.865 0.055 1 495 115 115 ARG H H 8.010 0.032 1 496 115 115 ARG C C 179.059 0.018 1 497 115 115 ARG CA C 57.945 0.003 1 498 115 115 ARG CB C 28.569 0.057 1 499 115 115 ARG N N 119.049 0.020 1 500 116 116 ARG H H 8.267 0.036 1 501 116 116 ARG C C 179.222 0.015 1 502 116 116 ARG CA C 57.919 0.059 1 503 116 116 ARG CB C 29.268 0.023 1 504 116 116 ARG N N 119.081 0.027 1 505 117 117 SER H H 7.788 0.025 1 506 117 117 SER C C 175.614 0.000 1 507 117 117 SER CA C 60.719 0.009 1 508 117 117 SER CB C 63.133 0.009 1 509 117 117 SER N N 113.573 0.031 1 510 118 118 GLN H H 7.587 0.032 1 511 118 118 GLN C C 176.785 0.003 1 512 118 118 GLN CA C 56.736 0.008 1 513 118 118 GLN CB C 28.958 0.048 1 514 118 118 GLN N N 119.902 0.024 1 515 119 119 GLU H H 7.750 0.032 1 516 119 119 GLU C C 176.146 0.005 1 517 119 119 GLU CA C 56.685 0.009 1 518 119 119 GLU CB C 29.999 0.021 1 519 119 119 GLU N N 119.043 0.023 1 520 120 120 ALA H H 7.881 0.032 1 521 120 120 ALA C C 176.544 0.006 1 522 120 120 ALA CA C 52.596 0.003 1 523 120 120 ALA CB C 18.930 0.007 1 524 120 120 ALA N N 124.024 0.016 1 525 121 121 LYS H H 7.793 0.029 1 526 121 121 LYS C C 181.311 0.000 1 527 121 121 LYS CA C 57.544 0.000 1 528 121 121 LYS CB C 33.677 0.000 1 529 121 121 LYS N N 125.663 0.025 1 stop_ save_