data_30068 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; M. Oryzae effector AVR-Pia mutant H3 ; _BMRB_accession_number 30068 _BMRB_flat_file_name bmr30068.str _Entry_type original _Submission_date 2016-04-21 _Accession_date 2016-04-21 _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 Padilla Andre . . 2 deGuillen Karine . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 432 "13C chemical shifts" 152 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-03-16 update BMRB 'update entry citation' 2017-03-23 original author 'original release' stop_ _Original_release_date 2016-04-21 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Recognition of the Magnaporthe oryzae Effector AVR-Pia by the Decoy Domain of the Rice NLR Immune Receptor RGA5. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28087830 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ortiz Diana . . 2 'de Guillen' Karine . . 3 Cesari Stella . . 4 Chalvon Veronique . . 5 Gracy Jerome . . 6 Padilla Andre . . 7 Kroj Thomas . . stop_ _Journal_abbreviation 'Plant Cell' _Journal_name_full 'The Plant cell' _Journal_volume 29 _Journal_issue 1 _Journal_ISSN 1532-298X _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 156 _Page_last 168 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Antivirulence protein AVR-Pia' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Antivirulence protein AVR-Pia' _Molecular_mass 10830.049 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; APQDNTSMGSSHHHHHHSSG RENLYFQGHMAAPARSCVYY DGHLPATRVLLMYVRIGNTA TITARGHEFEVEAKDQNCKV ILTNGKQAPDWLAAEPY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -11 ALA 2 -10 PRO 3 -9 GLN 4 -8 ASP 5 -7 ASN 6 -6 THR 7 -5 SER 8 -4 MET 9 -3 GLY 10 -2 SER 11 -1 SER 12 0 HIS 13 1 HIS 14 2 HIS 15 3 HIS 16 4 HIS 17 5 HIS 18 6 SER 19 7 SER 20 8 GLY 21 9 ARG 22 10 GLU 23 11 ASN 24 12 LEU 25 13 TYR 26 14 PHE 27 15 GLN 28 16 GLY 29 17 HIS 30 18 MET 31 19 ALA 32 20 ALA 33 21 PRO 34 22 ALA 35 23 ARG 36 24 SER 37 25 CYS 38 26 VAL 39 27 TYR 40 28 TYR 41 29 ASP 42 30 GLY 43 31 HIS 44 32 LEU 45 33 PRO 46 34 ALA 47 35 THR 48 36 ARG 49 37 VAL 50 38 LEU 51 39 LEU 52 40 MET 53 41 TYR 54 42 VAL 55 43 ARG 56 44 ILE 57 45 GLY 58 46 ASN 59 47 THR 60 48 ALA 61 49 THR 62 50 ILE 63 51 THR 64 52 ALA 65 53 ARG 66 54 GLY 67 55 HIS 68 56 GLU 69 57 PHE 70 58 GLU 71 59 VAL 72 60 GLU 73 61 ALA 74 62 LYS 75 63 ASP 76 64 GLN 77 65 ASN 78 66 CYS 79 67 LYS 80 68 VAL 81 69 ILE 82 70 LEU 83 71 THR 84 72 ASN 85 73 GLY 86 74 LYS 87 75 GLN 88 76 ALA 89 77 PRO 90 78 ASP 91 79 TRP 92 80 LEU 93 81 ALA 94 82 ALA 95 83 GLU 96 84 PRO 97 85 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Variant _Gene_mnemonic $entity_1 'Rice blast fungus' 318829 Eukaryota Fungi Magnaporthe oryzae 'H3 allele' AVR-Pia 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 $entity_1 'recombinant technology' . . . . PET-SP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-15N] AVR-Pia-H3, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM [U-15N] H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 700 _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_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C TOCSY' _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' 150 . mM pH 5.4 . pH pressure 1 . atm temperature 305 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_3 stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '2D 1H-13C TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 7 19 SER HA H 4.448 0.000 . 2 7 19 SER HB2 H 3.892 0.000 . 3 7 19 SER HB3 H 3.825 0.000 . 4 7 19 SER H H 8.288 0.000 . 5 7 19 SER CA C 58.620 0.000 . 6 7 19 SER CB C 64.200 0.000 . 7 7 19 SER N N 117.740 0.000 . 8 8 20 GLY H H 8.459 0.000 . 9 8 20 GLY HA2 H 3.982 0.000 . 10 8 20 GLY HA3 H 4.023 0.000 . 11 8 20 GLY CA C 45.470 0.000 . 12 8 20 GLY N N 110.820 0.000 . 13 9 21 ARG H H 8.197 0.000 . 14 9 21 ARG HA H 4.318 0.000 . 15 9 21 ARG HB2 H 1.595 0.000 . 16 9 21 ARG HB3 H 1.721 0.000 . 17 9 21 ARG HG2 H 1.869 0.000 . 18 9 21 ARG HD2 H 3.156 0.000 . 19 9 21 ARG CA C 56.340 0.000 . 20 9 21 ARG CB C 30.530 0.000 . 21 9 21 ARG N N 120.440 0.000 . 22 10 22 GLU H H 8.545 0.000 . 23 10 22 GLU HA H 4.210 0.000 . 24 10 22 GLU HB2 H 1.937 0.000 . 25 10 22 GLU HB3 H 2.028 0.000 . 26 10 22 GLU HG2 H 2.267 0.000 . 27 10 22 GLU CA C 57.270 0.000 . 28 10 22 GLU CB C 29.780 0.000 . 29 10 22 GLU N N 121.130 0.000 . 30 11 23 ASN H H 8.327 0.000 . 31 11 23 ASN HA H 4.670 0.000 . 32 11 23 ASN HB2 H 2.710 0.000 . 33 11 23 ASN HB3 H 2.765 0.000 . 34 11 23 ASN HD21 H 7.498 0.000 . 35 11 23 ASN HD22 H 6.853 0.000 . 36 11 23 ASN CA C 53.450 0.000 . 37 11 23 ASN CB C 38.710 0.000 . 38 11 23 ASN N N 118.840 0.000 . 39 12 24 LEU H H 7.983 0.000 . 40 12 24 LEU HA H 4.192 0.000 . 41 12 24 LEU HB2 H 1.325 0.000 . 42 12 24 LEU HG H 1.431 0.000 . 43 12 24 LEU HD1 H 0.818 0.000 . 44 12 24 LEU HD2 H 0.752 0.000 . 45 12 24 LEU CA C 55.630 0.000 . 46 12 24 LEU CB C 42.260 0.000 . 47 12 24 LEU N N 121.880 0.000 . 48 13 25 TYR H H 7.992 0.000 . 49 13 25 TYR HA H 4.498 0.000 . 50 13 25 TYR HB2 H 2.843 0.000 . 51 13 25 TYR HB3 H 2.929 0.000 . 52 13 25 TYR HD1 H 6.973 0.000 . 53 13 25 TYR HD2 H 6.973 0.000 . 54 13 25 TYR HE1 H 6.747 0.000 . 55 13 25 TYR HE2 H 6.747 0.000 . 56 13 25 TYR CA C 57.930 0.000 . 57 13 25 TYR CB C 38.590 0.000 . 58 13 25 TYR N N 119.580 0.000 . 59 14 26 PHE H H 8.004 0.000 . 60 14 26 PHE HA H 4.540 0.000 . 61 14 26 PHE HB2 H 2.968 0.000 . 62 14 26 PHE HB3 H 3.047 0.000 . 63 14 26 PHE HD1 H 7.194 0.000 . 64 14 26 PHE HD2 H 7.194 0.000 . 65 14 26 PHE CA C 57.950 0.000 . 66 14 26 PHE CB C 39.510 0.000 . 67 14 26 PHE N N 121.210 0.000 . 68 15 27 GLN H H 8.204 0.000 . 69 15 27 GLN HA H 4.185 0.000 . 70 15 27 GLN HB2 H 1.884 0.000 . 71 15 27 GLN HB3 H 2.061 0.000 . 72 15 27 GLN HG2 H 2.240 0.000 . 73 15 27 GLN HE21 H 7.396 0.000 . 74 15 27 GLN HE22 H 6.802 0.000 . 75 15 27 GLN CA C 56.180 0.000 . 76 15 27 GLN CB C 29.110 0.000 . 77 15 27 GLN N N 121.890 0.000 . 78 16 28 GLY H H 7.913 0.000 . 79 16 28 GLY HA3 H 3.856 0.000 . 80 16 28 GLY CA C 45.310 0.000 . 81 16 28 GLY N N 108.480 0.000 . 82 17 29 HIS H H 8.220 0.000 . 83 17 29 HIS HA H 3.877 0.000 . 84 17 29 HIS HB2 H 3.094 0.000 . 85 17 29 HIS HB3 H 3.239 0.000 . 86 17 29 HIS CA C 55.430 0.000 . 87 17 29 HIS CB C 29.280 0.000 . 88 17 29 HIS N N 118.050 0.000 . 89 18 30 MET H H 8.328 0.000 . 90 18 30 MET HA H 4.395 0.000 . 91 18 30 MET HB2 H 1.931 0.000 . 92 18 30 MET HB3 H 1.818 0.000 . 93 18 30 MET HG2 H 2.036 0.000 . 94 18 30 MET HG3 H 2.227 0.000 . 95 18 30 MET HE H 2.460 0.000 . 96 18 30 MET CA C 55.660 0.000 . 97 18 30 MET CB C 32.740 0.000 . 98 18 30 MET N N 121.570 0.000 . 99 19 31 ALA H H 8.227 0.000 . 100 19 31 ALA HA H 3.839 0.000 . 101 19 31 ALA HB H 1.382 0.000 . 102 19 31 ALA CA C 51.870 0.000 . 103 19 31 ALA CB C 20.610 0.000 . 104 19 31 ALA N N 125.500 0.000 . 105 20 32 ALA H H 8.029 0.000 . 106 20 32 ALA HA H 4.564 0.000 . 107 20 32 ALA HB H 1.315 0.000 . 108 20 32 ALA CA C 50.280 0.000 . 109 20 32 ALA CB C 18.030 0.000 . 110 20 32 ALA N N 124.200 0.000 . 111 21 33 PRO HA H 4.403 0.000 . 112 21 33 PRO HB2 H 1.851 0.000 . 113 21 33 PRO HB3 H 1.802 0.000 . 114 21 33 PRO HG2 H 2.000 0.000 . 115 21 33 PRO HG3 H 2.257 0.000 . 116 21 33 PRO HD2 H 3.670 0.000 . 117 21 33 PRO HD3 H 3.512 0.000 . 118 21 33 PRO CA C 62.770 0.000 . 119 21 33 PRO CB C 32.020 0.000 . 120 22 34 ALA H H 8.285 0.000 . 121 22 34 ALA HA H 4.326 0.000 . 122 22 34 ALA HB H 1.415 0.000 . 123 22 34 ALA CA C 52.490 0.000 . 124 22 34 ALA CB C 19.750 0.000 . 125 22 34 ALA N N 124.070 0.000 . 126 23 35 ARG H H 8.884 0.000 . 127 23 35 ARG HA H 4.561 0.000 . 128 23 35 ARG HB2 H 1.921 0.000 . 129 23 35 ARG HB3 H 1.999 0.000 . 130 23 35 ARG HG2 H 1.416 0.000 . 131 23 35 ARG HG3 H 1.724 0.000 . 132 23 35 ARG HD2 H 3.213 0.000 . 133 23 35 ARG CA C 55.960 0.000 . 134 23 35 ARG CB C 32.100 0.000 . 135 23 35 ARG N N 119.490 0.000 . 136 24 36 SER H H 8.700 0.000 . 137 24 36 SER HA H 5.458 0.000 . 138 24 36 SER HB2 H 3.845 0.000 . 139 24 36 SER HB3 H 4.401 0.000 . 140 24 36 SER CA C 57.920 0.000 . 141 24 36 SER CB C 67.150 0.000 . 142 24 36 SER N N 116.310 0.000 . 143 25 37 CYS H H 9.232 0.000 . 144 25 37 CYS HA H 5.369 0.000 . 145 25 37 CYS HB2 H 2.273 0.000 . 146 25 37 CYS HB3 H 2.439 0.000 . 147 25 37 CYS CA C 53.340 0.000 . 148 25 37 CYS CB C 40.080 0.000 . 149 25 37 CYS N N 118.100 0.000 . 150 26 38 VAL H H 9.392 0.000 . 151 26 38 VAL HA H 4.503 0.000 . 152 26 38 VAL HB H 1.618 0.000 . 153 26 38 VAL HG1 H 0.487 0.000 . 154 26 38 VAL HG2 H 0.191 0.000 . 155 26 38 VAL CA C 59.750 0.000 . 156 26 38 VAL CB C 33.310 0.000 . 157 26 38 VAL N N 124.580 0.000 . 158 27 39 TYR H H 8.168 0.000 . 159 27 39 TYR HA H 5.131 0.000 . 160 27 39 TYR HB2 H 2.661 0.000 . 161 27 39 TYR HB3 H 2.630 0.000 . 162 27 39 TYR HD1 H 6.791 0.000 . 163 27 39 TYR HD2 H 6.791 0.000 . 164 27 39 TYR HE1 H 6.360 0.000 . 165 27 39 TYR HE2 H 6.360 0.000 . 166 27 39 TYR CA C 56.920 0.000 . 167 27 39 TYR CB C 41.050 0.000 . 168 27 39 TYR N N 123.350 0.000 . 169 28 40 TYR H H 9.432 0.000 . 170 28 40 TYR HA H 5.281 0.000 . 171 28 40 TYR HB2 H 2.719 0.000 . 172 28 40 TYR HB3 H 2.564 0.000 . 173 28 40 TYR HD1 H 6.546 0.000 . 174 28 40 TYR HD2 H 6.546 0.000 . 175 28 40 TYR HE1 H 6.438 0.000 . 176 28 40 TYR HE2 H 6.438 0.000 . 177 28 40 TYR CA C 56.760 0.000 . 178 28 40 TYR CB C 44.010 0.000 . 179 28 40 TYR N N 119.710 0.000 . 180 29 41 ASP H H 8.967 0.000 . 181 29 41 ASP HA H 5.251 0.000 . 182 29 41 ASP HB2 H 2.541 0.000 . 183 29 41 ASP HB3 H 3.011 0.000 . 184 29 41 ASP CA C 52.800 0.000 . 185 29 41 ASP CB C 41.490 0.000 . 186 29 41 ASP N N 118.570 0.000 . 187 30 42 GLY H H 9.056 0.000 . 188 30 42 GLY HA2 H 3.724 0.000 . 189 30 42 GLY HA3 H 4.734 0.000 . 190 30 42 GLY CA C 44.200 0.000 . 191 30 42 GLY N N 114.970 0.000 . 192 31 43 HIS H H 7.986 0.000 . 193 31 43 HIS HA H 4.434 0.000 . 194 31 43 HIS HB2 H 2.767 0.000 . 195 31 43 HIS HB3 H 3.155 0.000 . 196 31 43 HIS HD2 H 7.029 0.000 . 197 31 43 HIS HE1 H 8.548 0.000 . 198 31 43 HIS CA C 56.970 0.000 . 199 31 43 HIS CB C 33.370 0.000 . 200 31 43 HIS N N 115.050 0.000 . 201 32 44 LEU H H 8.445 0.000 . 202 32 44 LEU HA H 4.805 0.000 . 203 32 44 LEU HB2 H 1.730 0.000 . 204 32 44 LEU HB3 H 1.754 0.000 . 205 32 44 LEU HG H 1.556 0.000 . 206 32 44 LEU HD1 H 0.954 0.000 . 207 32 44 LEU HD2 H 0.913 0.000 . 208 32 44 LEU CA C 51.910 0.000 . 209 32 44 LEU CB C 41.680 0.000 . 210 32 44 LEU N N 123.910 0.000 . 211 33 45 PRO HA H 3.752 0.000 . 212 33 45 PRO HB2 H 1.808 0.000 . 213 33 45 PRO HB3 H 1.908 0.000 . 214 33 45 PRO HG2 H 2.137 0.000 . 215 33 45 PRO HG3 H 2.224 0.000 . 216 33 45 PRO HD2 H 3.821 0.000 . 217 33 45 PRO HD3 H 4.081 0.000 . 218 33 45 PRO CA C 65.500 0.000 . 219 33 45 PRO CB C 31.960 0.000 . 220 34 46 ALA H H 8.168 0.000 . 221 34 46 ALA HA H 4.191 0.000 . 222 34 46 ALA HB H 1.453 0.000 . 223 34 46 ALA CA C 54.540 0.000 . 224 34 46 ALA CB C 19.520 0.000 . 225 34 46 ALA N N 115.220 0.000 . 226 35 47 THR H H 7.204 0.000 . 227 35 47 THR HA H 4.597 0.000 . 228 35 47 THR HB H 4.398 0.000 . 229 35 47 THR HG2 H 1.090 0.000 . 230 35 47 THR CA C 60.400 0.000 . 231 35 47 THR CB C 70.500 0.000 . 232 35 47 THR N N 102.150 0.000 . 233 36 48 ARG H H 7.932 0.000 . 234 36 48 ARG HA H 4.748 0.000 . 235 36 48 ARG HB2 H 1.493 0.000 . 236 36 48 ARG HB3 H 1.387 0.000 . 237 36 48 ARG HG2 H 1.722 0.000 . 238 36 48 ARG HG3 H 1.817 0.000 . 239 36 48 ARG HD2 H 3.752 0.000 . 240 36 48 ARG HE H 6.638 0.000 . 241 36 48 ARG CA C 56.090 0.000 . 242 36 48 ARG CB C 30.110 0.000 . 243 36 48 ARG N N 122.630 0.000 . 244 37 49 VAL H H 8.606 0.000 . 245 37 49 VAL HA H 4.330 0.000 . 246 37 49 VAL HB H 2.125 0.000 . 247 37 49 VAL HG1 H 1.005 0.000 . 248 37 49 VAL HG2 H 1.078 0.000 . 249 37 49 VAL CA C 61.340 0.000 . 250 37 49 VAL CB C 35.270 0.000 . 251 37 49 VAL N N 122.190 0.000 . 252 38 50 LEU H H 8.678 0.000 . 253 38 50 LEU HA H 3.834 0.000 . 254 38 50 LEU HB2 H 1.648 0.000 . 255 38 50 LEU HB3 H 1.560 0.000 . 256 38 50 LEU HG H 0.921 0.000 . 257 38 50 LEU HD1 H 0.498 0.000 . 258 38 50 LEU HD2 H 0.581 0.000 . 259 38 50 LEU CA C 57.370 0.000 . 260 38 50 LEU CB C 42.000 0.000 . 261 38 50 LEU N N 130.540 0.000 . 262 39 51 LEU H H 9.248 0.000 . 263 39 51 LEU HA H 4.610 0.000 . 264 39 51 LEU HB2 H 1.427 0.000 . 265 39 51 LEU HB3 H 1.563 0.000 . 266 39 51 LEU HG H 1.893 0.000 . 267 39 51 LEU HD1 H 0.850 0.000 . 268 39 51 LEU HD2 H 1.002 0.000 . 269 39 51 LEU CA C 55.730 0.000 . 270 39 51 LEU CB C 42.670 0.000 . 271 39 51 LEU N N 126.520 0.000 . 272 40 52 MET H H 7.064 0.000 . 273 40 52 MET HA H 4.488 0.000 . 274 40 52 MET HB2 H 2.074 0.000 . 275 40 52 MET HB3 H 1.783 0.000 . 276 40 52 MET HG2 H 2.387 0.000 . 277 40 52 MET HE H 2.113 0.000 . 278 40 52 MET CA C 55.760 0.000 . 279 40 52 MET CB C 36.390 0.000 . 280 40 52 MET N N 114.140 0.000 . 281 41 53 TYR H H 8.384 0.000 . 282 41 53 TYR HA H 5.127 0.000 . 283 41 53 TYR HB2 H 2.664 0.000 . 284 41 53 TYR HB3 H 2.937 0.000 . 285 41 53 TYR HD1 H 6.856 0.000 . 286 41 53 TYR HD2 H 6.856 0.000 . 287 41 53 TYR HE1 H 6.202 0.000 . 288 41 53 TYR HE2 H 6.202 0.000 . 289 41 53 TYR CA C 57.390 0.000 . 290 41 53 TYR CB C 40.320 0.000 . 291 41 53 TYR N N 121.720 0.000 . 292 42 54 VAL H H 9.369 0.000 . 293 42 54 VAL HA H 4.293 0.000 . 294 42 54 VAL HB H 2.053 0.000 . 295 42 54 VAL HG1 H 0.877 0.000 . 296 42 54 VAL HG2 H 0.628 0.000 . 297 42 54 VAL CA C 61.250 0.000 . 298 42 54 VAL CB C 35.750 0.000 . 299 42 54 VAL N N 122.970 0.000 . 300 43 55 ARG H H 8.765 0.000 . 301 43 55 ARG HA H 4.401 0.000 . 302 43 55 ARG HB2 H 1.781 0.000 . 303 43 55 ARG HG2 H 1.454 0.000 . 304 43 55 ARG HD2 H 3.255 0.000 . 305 43 55 ARG HE H 7.199 0.000 . 306 43 55 ARG CA C 56.660 0.000 . 307 43 55 ARG CB C 30.110 0.000 . 308 43 55 ARG N N 128.480 0.000 . 309 44 56 ILE H H 8.337 0.000 . 310 44 56 ILE HA H 3.749 0.000 . 311 44 56 ILE HB H 1.351 0.000 . 312 44 56 ILE HG12 H 1.389 0.000 . 313 44 56 ILE HG13 H 0.816 0.000 . 314 44 56 ILE HG2 H 0.673 0.000 . 315 44 56 ILE HD1 H 0.544 0.000 . 316 44 56 ILE CA C 64.420 0.000 . 317 44 56 ILE CB C 37.080 0.000 . 318 44 56 ILE N N 124.750 0.000 . 319 45 57 GLY H H 9.363 0.000 . 320 45 57 GLY HA2 H 3.818 0.000 . 321 45 57 GLY HA3 H 4.453 0.000 . 322 45 57 GLY CA C 44.450 0.000 . 323 45 57 GLY N N 116.450 0.000 . 324 46 58 ASN H H 8.305 0.000 . 325 46 58 ASN HA H 5.199 0.000 . 326 46 58 ASN HB2 H 3.187 0.000 . 327 46 58 ASN HB3 H 2.898 0.000 . 328 46 58 ASN CA C 51.690 0.000 . 329 46 58 ASN CB C 41.130 0.000 . 330 46 58 ASN N N 120.030 0.000 . 331 47 59 THR H H 7.913 0.000 . 332 47 59 THR HA H 5.371 0.000 . 333 47 59 THR HB H 4.043 0.000 . 334 47 59 THR HG2 H 1.067 0.000 . 335 47 59 THR CA C 59.430 0.000 . 336 47 59 THR CB C 71.580 0.000 . 337 47 59 THR N N 109.290 0.000 . 338 48 60 ALA H H 8.644 0.000 . 339 48 60 ALA HA H 4.593 0.000 . 340 48 60 ALA HB H 1.260 0.000 . 341 48 60 ALA CA C 51.970 0.000 . 342 48 60 ALA CB C 24.500 0.000 . 343 48 60 ALA N N 122.350 0.000 . 344 49 61 THR H H 8.325 0.000 . 345 49 61 THR HA H 4.909 0.000 . 346 49 61 THR HB H 3.901 0.000 . 347 49 61 THR HG2 H 0.999 0.000 . 348 49 61 THR CA C 62.140 0.000 . 349 49 61 THR CB C 69.180 0.000 . 350 49 61 THR N N 116.080 0.000 . 351 50 62 ILE H H 9.201 0.000 . 352 50 62 ILE HA H 4.342 0.000 . 353 50 62 ILE HB H 1.692 0.000 . 354 50 62 ILE HG12 H 1.317 0.000 . 355 50 62 ILE HG13 H 0.951 0.000 . 356 50 62 ILE HG2 H 0.744 0.000 . 357 50 62 ILE HD1 H 0.347 0.000 . 358 50 62 ILE CA C 59.520 0.000 . 359 50 62 ILE CB C 40.670 0.000 . 360 50 62 ILE N N 126.740 0.000 . 361 51 63 THR H H 8.388 0.000 . 362 51 63 THR HA H 5.357 0.000 . 363 51 63 THR HB H 3.992 0.000 . 364 51 63 THR HG2 H 1.085 0.000 . 365 51 63 THR CA C 60.470 0.000 . 366 51 63 THR CB C 69.800 0.000 . 367 51 63 THR N N 120.250 0.000 . 368 52 64 ALA H H 9.014 0.000 . 369 52 64 ALA HA H 4.663 0.000 . 370 52 64 ALA HB H 1.647 0.000 . 371 52 64 ALA CA C 52.180 0.000 . 372 52 64 ALA CB C 22.660 0.000 . 373 52 64 ALA N N 127.550 0.000 . 374 53 65 ARG H H 9.220 0.000 . 375 53 65 ARG HA H 3.846 0.000 . 376 53 65 ARG HB2 H 1.718 0.000 . 377 53 65 ARG HB3 H 2.040 0.000 . 378 53 65 ARG HG2 H 0.809 0.000 . 379 53 65 ARG HG3 H 1.133 0.000 . 380 53 65 ARG HD2 H 2.550 0.000 . 381 53 65 ARG HD3 H 1.798 0.000 . 382 53 65 ARG HE H 7.010 0.000 . 383 53 65 ARG CA C 57.030 0.000 . 384 53 65 ARG CB C 27.270 0.000 . 385 53 65 ARG N N 118.290 0.000 . 386 54 66 GLY H H 8.656 0.000 . 387 54 66 GLY HA2 H 3.512 0.000 . 388 54 66 GLY HA3 H 4.014 0.000 . 389 54 66 GLY CA C 45.190 0.000 . 390 54 66 GLY N N 102.800 0.000 . 391 55 67 HIS H H 8.221 0.000 . 392 55 67 HIS HA H 4.692 0.000 . 393 55 67 HIS HB2 H 2.682 0.000 . 394 55 67 HIS HB3 H 3.099 0.000 . 395 55 67 HIS HD2 H 6.966 0.000 . 396 55 67 HIS CA C 55.010 0.000 . 397 55 67 HIS CB C 34.090 0.000 . 398 55 67 HIS N N 121.140 0.000 . 399 56 68 GLU H H 7.946 0.000 . 400 56 68 GLU HA H 5.053 0.000 . 401 56 68 GLU HB2 H 1.725 0.000 . 402 56 68 GLU HB3 H 1.650 0.000 . 403 56 68 GLU HG2 H 2.063 0.000 . 404 56 68 GLU HG3 H 1.980 0.000 . 405 56 68 GLU CA C 54.950 0.000 . 406 56 68 GLU CB C 32.140 0.000 . 407 56 68 GLU N N 119.520 0.000 . 408 57 69 PHE H H 9.093 0.000 . 409 57 69 PHE HA H 4.832 0.000 . 410 57 69 PHE HB2 H 2.791 0.000 . 411 57 69 PHE HB3 H 2.627 0.000 . 412 57 69 PHE HD1 H 7.078 0.000 . 413 57 69 PHE HD2 H 7.078 0.000 . 414 57 69 PHE HE1 H 7.372 0.000 . 415 57 69 PHE HE2 H 7.372 0.000 . 416 57 69 PHE HZ H 7.179 0.000 . 417 57 69 PHE CA C 56.170 0.000 . 418 57 69 PHE CB C 41.650 0.000 . 419 57 69 PHE N N 121.750 0.000 . 420 58 70 GLU H H 8.537 0.000 . 421 58 70 GLU HA H 5.264 0.000 . 422 58 70 GLU HB2 H 2.194 0.000 . 423 58 70 GLU HB3 H 1.741 0.000 . 424 58 70 GLU HG2 H 2.008 0.000 . 425 58 70 GLU CA C 55.330 0.000 . 426 58 70 GLU CB C 30.540 0.000 . 427 58 70 GLU N N 125.010 0.000 . 428 59 71 VAL H H 8.752 0.000 . 429 59 71 VAL HA H 5.445 0.000 . 430 59 71 VAL HB H 1.997 0.000 . 431 59 71 VAL HG1 H 0.551 0.000 . 432 59 71 VAL HG2 H 0.243 0.000 . 433 59 71 VAL CA C 58.550 0.000 . 434 59 71 VAL CB C 34.400 0.000 . 435 59 71 VAL N N 120.470 0.000 . 436 60 72 GLU H H 7.988 0.000 . 437 60 72 GLU HA H 4.618 0.000 . 438 60 72 GLU HB2 H 1.787 0.000 . 439 60 72 GLU HB3 H 1.584 0.000 . 440 60 72 GLU HG2 H 1.919 0.000 . 441 60 72 GLU CA C 54.180 0.000 . 442 60 72 GLU CB C 32.870 0.000 . 443 60 72 GLU N N 118.530 0.000 . 444 61 73 ALA H H 8.196 0.000 . 445 61 73 ALA HA H 4.654 0.000 . 446 61 73 ALA HB H 1.368 0.000 . 447 61 73 ALA CA C 50.520 0.000 . 448 61 73 ALA CB C 17.600 0.000 . 449 61 73 ALA N N 132.670 0.000 . 450 62 74 LYS H H 8.987 0.000 . 451 62 74 LYS HA H 4.024 0.000 . 452 62 74 LYS HB2 H 1.617 0.000 . 453 62 74 LYS HB3 H 1.737 0.000 . 454 62 74 LYS HG2 H 1.282 0.000 . 455 62 74 LYS HG3 H 1.423 0.000 . 456 62 74 LYS HD2 H 1.600 0.000 . 457 62 74 LYS HE2 H 2.935 0.000 . 458 62 74 LYS HE3 H 2.907 0.000 . 459 62 74 LYS CA C 59.590 0.000 . 460 62 74 LYS CB C 34.690 0.000 . 461 62 74 LYS N N 125.870 0.000 . 462 63 75 ASP H H 7.527 0.000 . 463 63 75 ASP HA H 4.419 0.000 . 464 63 75 ASP HB2 H 2.982 0.000 . 465 63 75 ASP HB3 H 3.009 0.000 . 466 63 75 ASP CA C 53.150 0.000 . 467 63 75 ASP CB C 41.470 0.000 . 468 63 75 ASP N N 110.720 0.000 . 469 64 76 GLN H H 8.406 0.000 . 470 64 76 GLN HA H 4.100 0.000 . 471 64 76 GLN HB2 H 2.162 0.000 . 472 64 76 GLN HB3 H 2.093 0.000 . 473 64 76 GLN HG2 H 2.337 0.000 . 474 64 76 GLN HG3 H 2.312 0.000 . 475 64 76 GLN HE21 H 7.561 0.000 . 476 64 76 GLN HE22 H 6.937 0.000 . 477 64 76 GLN CA C 57.690 0.000 . 478 64 76 GLN CB C 27.840 0.000 . 479 64 76 GLN N N 112.880 0.000 . 480 65 77 ASN H H 8.747 0.000 . 481 65 77 ASN HA H 4.576 0.000 . 482 65 77 ASN HB2 H 2.997 0.000 . 483 65 77 ASN HB3 H 2.638 0.000 . 484 65 77 ASN HD21 H 7.606 0.000 . 485 65 77 ASN HD22 H 7.029 0.000 . 486 65 77 ASN CA C 55.730 0.000 . 487 65 77 ASN CB C 38.010 0.000 . 488 65 77 ASN N N 117.510 0.000 . 489 66 78 CYS H H 8.527 0.000 . 490 66 78 CYS HA H 4.369 0.000 . 491 66 78 CYS HB2 H 2.751 0.000 . 492 66 78 CYS HB3 H 2.264 0.000 . 493 66 78 CYS CA C 55.140 0.000 . 494 66 78 CYS CB C 36.570 0.000 . 495 66 78 CYS N N 112.640 0.000 . 496 67 79 LYS H H 7.966 0.000 . 497 67 79 LYS HA H 4.193 0.000 . 498 67 79 LYS HB2 H 1.686 0.000 . 499 67 79 LYS HB3 H 1.653 0.000 . 500 67 79 LYS HG2 H 1.283 0.000 . 501 67 79 LYS HG3 H 1.377 0.000 . 502 67 79 LYS HD3 H 1.515 0.000 . 503 67 79 LYS HE2 H 3.000 0.000 . 504 67 79 LYS CA C 56.860 0.000 . 505 67 79 LYS CB C 32.190 0.000 . 506 67 79 LYS N N 115.730 0.000 . 507 68 80 VAL H H 8.942 0.000 . 508 68 80 VAL HA H 3.649 0.000 . 509 68 80 VAL HB H 2.039 0.000 . 510 68 80 VAL HG1 H 0.935 0.000 . 511 68 80 VAL HG2 H 0.650 0.000 . 512 68 80 VAL CA C 64.740 0.000 . 513 68 80 VAL CB C 30.350 0.000 . 514 68 80 VAL N N 126.510 0.000 . 515 69 81 ILE H H 8.562 0.000 . 516 69 81 ILE HA H 4.187 0.000 . 517 69 81 ILE HB H 2.065 0.000 . 518 69 81 ILE HG12 H 1.355 0.000 . 519 69 81 ILE HG13 H 0.945 0.000 . 520 69 81 ILE HG2 H 0.843 0.000 . 521 69 81 ILE HD1 H 0.884 0.000 . 522 69 81 ILE CA C 60.380 0.000 . 523 69 81 ILE CB C 41.410 0.000 . 524 69 81 ILE N N 132.430 0.000 . 525 70 82 LEU H H 8.774 0.000 . 526 70 82 LEU HA H 5.286 0.000 . 527 70 82 LEU HB2 H 1.756 0.000 . 528 70 82 LEU HB3 H 2.043 0.000 . 529 70 82 LEU HG H 1.633 0.000 . 530 70 82 LEU HD1 H 0.731 0.000 . 531 70 82 LEU HD2 H 0.806 0.000 . 532 70 82 LEU CA C 53.190 0.000 . 533 70 82 LEU CB C 41.220 0.000 . 534 70 82 LEU N N 125.350 0.000 . 535 71 83 THR H H 8.556 0.000 . 536 71 83 THR HA H 4.120 0.000 . 537 71 83 THR HB H 4.305 0.000 . 538 71 83 THR HG2 H 1.134 0.000 . 539 71 83 THR CA C 63.740 0.000 . 540 71 83 THR CB C 68.280 0.000 . 541 71 83 THR N N 115.310 0.000 . 542 72 84 ASN H H 8.163 0.000 . 543 72 84 ASN HA H 4.572 0.000 . 544 72 84 ASN HB2 H 3.189 0.000 . 545 72 84 ASN HB3 H 2.920 0.000 . 546 72 84 ASN HD21 H 7.283 0.000 . 547 72 84 ASN HD22 H 6.672 0.000 . 548 72 84 ASN CA C 52.710 0.000 . 549 72 84 ASN CB C 37.290 0.000 . 550 72 84 ASN N N 116.980 0.000 . 551 73 85 GLY H H 7.973 0.000 . 552 73 85 GLY HA2 H 3.864 0.000 . 553 73 85 GLY HA3 H 4.096 0.000 . 554 73 85 GLY CA C 45.650 0.000 . 555 73 85 GLY N N 106.510 0.000 . 556 74 86 LYS H H 7.794 0.000 . 557 74 86 LYS HA H 4.298 0.000 . 558 74 86 LYS HB2 H 1.837 0.000 . 559 74 86 LYS HG2 H 1.303 0.000 . 560 74 86 LYS HD2 H 1.662 0.000 . 561 74 86 LYS HE2 H 2.980 0.000 . 562 74 86 LYS HE3 H 2.997 0.000 . 563 74 86 LYS CA C 55.730 0.000 . 564 74 86 LYS CB C 32.640 0.000 . 565 74 86 LYS N N 120.660 0.000 . 566 75 87 GLN H H 8.227 0.000 . 567 75 87 GLN HA H 4.160 0.000 . 568 75 87 GLN HB2 H 1.938 0.000 . 569 75 87 GLN HB3 H 1.977 0.000 . 570 75 87 GLN HG2 H 2.417 0.000 . 571 75 87 GLN HE21 H 7.633 0.000 . 572 75 87 GLN HE22 H 6.838 0.000 . 573 75 87 GLN CA C 55.690 0.000 . 574 75 87 GLN CB C 29.190 0.000 . 575 75 87 GLN N N 119.460 0.000 . 576 76 88 ALA H H 8.645 0.000 . 577 76 88 ALA HA H 4.138 0.000 . 578 76 88 ALA HB H 1.095 0.000 . 579 76 88 ALA CA C 50.080 0.000 . 580 76 88 ALA CB C 18.010 0.000 . 581 76 88 ALA N N 129.190 0.000 . 582 77 89 PRO HA H 4.226 0.000 . 583 77 89 PRO HB2 H 1.773 0.000 . 584 77 89 PRO HB3 H 0.078 0.000 . 585 77 89 PRO HG2 H 0.714 0.000 . 586 77 89 PRO HG3 H 1.419 0.000 . 587 77 89 PRO HD2 H 3.371 0.000 . 588 77 89 PRO HD3 H 2.520 0.000 . 589 77 89 PRO CA C 62.090 0.000 . 590 77 89 PRO CB C 31.320 0.000 . 591 78 90 ASP H H 8.583 0.000 . 592 78 90 ASP HA H 4.187 0.000 . 593 78 90 ASP HB2 H 2.742 0.000 . 594 78 90 ASP HB3 H 2.798 0.000 . 595 78 90 ASP CA C 56.500 0.000 . 596 78 90 ASP CB C 40.530 0.000 . 597 78 90 ASP N N 120.680 0.000 . 598 79 91 TRP H H 6.703 0.000 . 599 79 91 TRP HA H 4.508 0.000 . 600 79 91 TRP HB2 H 3.735 0.000 . 601 79 91 TRP HB3 H 3.100 0.000 . 602 79 91 TRP HD1 H 7.364 0.000 . 603 79 91 TRP HE1 H 10.330 0.000 . 604 79 91 TRP HE3 H 7.313 0.000 . 605 79 91 TRP HZ2 H 7.372 0.000 . 606 79 91 TRP HZ3 H 6.653 0.000 . 607 79 91 TRP HH2 H 7.009 0.000 . 608 79 91 TRP CA C 54.440 0.000 . 609 79 91 TRP CB C 29.390 0.000 . 610 79 91 TRP N N 113.800 0.000 . 611 80 92 LEU H H 6.581 0.000 . 612 80 92 LEU HA H 4.807 0.000 . 613 80 92 LEU HB2 H 1.286 0.000 . 614 80 92 LEU HB3 H 0.240 0.000 . 615 80 92 LEU HG H 1.199 0.000 . 616 80 92 LEU HD1 H 0.633 0.000 . 617 80 92 LEU HD2 H 0.300 0.000 . 618 80 92 LEU CA C 54.850 0.000 . 619 80 92 LEU CB C 42.080 0.000 . 620 80 92 LEU N N 123.100 0.000 . 621 81 93 ALA H H 9.004 0.000 . 622 81 93 ALA HA H 4.703 0.000 . 623 81 93 ALA HB H 1.024 0.000 . 624 81 93 ALA CA C 50.310 0.000 . 625 81 93 ALA CB C 23.400 0.000 . 626 81 93 ALA N N 131.390 0.000 . 627 82 94 ALA H H 8.124 0.000 . 628 82 94 ALA HA H 5.638 0.000 . 629 82 94 ALA HB H 0.708 0.000 . 630 82 94 ALA CA C 51.010 0.000 . 631 82 94 ALA CB C 22.690 0.000 . 632 82 94 ALA N N 118.880 0.000 . 633 83 95 GLU H H 8.627 0.000 . 634 83 95 GLU HA H 4.936 0.000 . 635 83 95 GLU HB2 H 2.211 0.000 . 636 83 95 GLU HB3 H 2.015 0.000 . 637 83 95 GLU HG2 H 2.369 0.000 . 638 83 95 GLU CA C 53.010 0.000 . 639 83 95 GLU CB C 32.590 0.000 . 640 83 95 GLU N N 116.530 0.000 . 641 84 96 PRO HA H 5.371 0.000 . 642 84 96 PRO HB2 H 2.408 0.000 . 643 84 96 PRO HB3 H 1.914 0.000 . 644 84 96 PRO HG3 H 2.063 0.000 . 645 84 96 PRO HD2 H 3.587 0.000 . 646 84 96 PRO HD3 H 3.766 0.000 . 647 84 96 PRO CA C 63.080 0.000 . 648 84 96 PRO CB C 32.420 0.000 . 649 85 97 TYR H H 8.715 0.000 . 650 85 97 TYR HA H 4.391 0.000 . 651 85 97 TYR HB2 H 2.665 0.000 . 652 85 97 TYR HB3 H 2.876 0.000 . 653 85 97 TYR HD1 H 7.200 0.000 . 654 85 97 TYR HD2 H 7.200 0.000 . 655 85 97 TYR HE1 H 6.775 0.000 . 656 85 97 TYR HE2 H 6.775 0.000 . 657 85 97 TYR CA C 61.100 0.000 . 658 85 97 TYR CB C 42.300 0.000 . 659 85 97 TYR N N 128.100 0.000 . stop_ save_