data_18910 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of the AVR3a11 from Phytophthora Capsici ; _BMRB_accession_number 18910 _BMRB_flat_file_name bmr18910.str _Entry_type original _Submission_date 2012-12-19 _Accession_date 2012-12-19 _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 Tolchard James L. . 2 Chambers V. S. . 3 Boutemy L. S. . 4 Gathercole R. L. . 5 Banfield M. J. . 6 Blumenschein T. M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 325 "13C chemical shifts" 205 "15N chemical shifts" 58 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-03 update author 'update chemical shifts' 2014-01-06 original author 'original release' stop_ _Original_release_date 2016-08-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR SOLUTION STRUCTURE OF THE AVR3A11 FROM PHYTOPHTHORA CAPSI ; _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 Tolchard James L. . 2 Chambers V. S. . 3 Boutemy L. S. . 4 Gathercole R. L. . 5 Banfield M. J. . 6 Blumenschein T. M. . stop_ _Journal_abbreviation 'Not known' _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 'NMR solution structure of the AVR3a11 from Phytophthora Capsici' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label AVR3A11 $AVR3A11 stop_ _System_molecular_weight 8258.4707 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_AVR3A11 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AVR3A11 _Molecular_mass 8258.4707 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 72 _Mol_residue_sequence ; GPGLTDLFKTEKAAVKKMAK AIMADPSKADDVYQKWADKG YTLTQLSDFLKSKTRGKYDR VYNGYMTYRDYV ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 GLY 4 LEU 5 THR 6 ASP 7 LEU 8 PHE 9 LYS 10 THR 11 GLU 12 LYS 13 ALA 14 ALA 15 VAL 16 LYS 17 LYS 18 MET 19 ALA 20 LYS 21 ALA 22 ILE 23 MET 24 ALA 25 ASP 26 PRO 27 SER 28 LYS 29 ALA 30 ASP 31 ASP 32 VAL 33 TYR 34 GLN 35 LYS 36 TRP 37 ALA 38 ASP 39 LYS 40 GLY 41 TYR 42 THR 43 LEU 44 THR 45 GLN 46 LEU 47 SER 48 ASP 49 PHE 50 LEU 51 LYS 52 SER 53 LYS 54 THR 55 ARG 56 GLY 57 LYS 58 TYR 59 ASP 60 ARG 61 VAL 62 TYR 63 ASN 64 GLY 65 TYR 66 MET 67 THR 68 TYR 69 ARG 70 ASP 71 TYR 72 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP G1K3S4_PHYCP G1K3S4 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $AVR3A11 'Phytophthora capsici' 4784 Eukaryota . Phytophthora capsici 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 $AVR3A11 'recombinant technology' 'Escherichia coli' Escherichia coli BL21(DE3) POPIN-F stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'AVR3a11 1mM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AVR3A11 1 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Saveframe_category software _Name AutoDep _Version 4.3 loop_ _Vendor _Address _Electronic_address PDBe . . stop_ loop_ _Task collection stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.3 loop_ _Vendor _Address _Electronic_address BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'STRUCTURES WERE CALCULATED USING THE SCRIPTS FROM THE RECOORD DATABASE' save_ save_CNS_using_RECOORD_scripts _Saveframe_category software _Name CNS_using_RECOORD_scripts _Version any loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CcpNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version any loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_Cyana _Saveframe_category software _Name CYANA _Version any loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version any loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_UNIO _Saveframe_category software _Name UNIO _Version any loop_ _Vendor _Address _Electronic_address UNIO . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_Avance-800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $sample_1 save_ save_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label $sample_1 save_ save_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label $sample_1 save_ save_1H-13C_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _Sample_label $sample_1 save_ save_CBCACONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ save_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CCCONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CCCONH _Sample_label $sample_1 save_ save_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label $sample_1 save_ save_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _Sample_label $sample_1 save_ save_Aromatic_1H-13C_TROSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'Aromatic 1H-13C TROSY' _Sample_label $sample_1 save_ save_hbCBcgcdceHE_11 _Saveframe_category NMR_applied_experiment _Experiment_name hbCBcgcdceHE _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH [8.8], temp [298], pressure [1], ionStrength [150.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150.000 . mM pH 8.800 . pH pressure 1.000 . atm temperature 298.000 . 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 HDO H 1 protons ppm 0.0 internal indirect . . . 1 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 _Saveframe_category assigned_chemical_shifts _Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/3zgk/ebi/AVR3a11_shifts_4.txt.csh' loop_ _Experiment_label '1H-15N HSQC' '1H-13C HSQC' '1H-15N NOESY' '1H-13C NOESY' CBCACONH HNCACB CCCONH H(CCO)NH '1H-15N TOCSY' 'Aromatic 1H-13C TROSY' hbCBcgcdceHE 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 AVR3A11 _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 4 4 LEU HA H 4.41 . 1 2 4 4 LEU HB2 H 1.65 . 1 3 4 4 LEU HB3 H 1.65 . 1 4 4 4 LEU HG H 1.65 . 1 5 4 4 LEU HD1 H 0.95 . 1 6 4 4 LEU HD2 H 0.95 . 1 7 4 4 LEU CA C 55.43 0.06 1 8 4 4 LEU CB C 42.45 0.07 1 9 5 5 THR H H 7.70 . 1 10 5 5 THR HA H 4.16 . 1 11 5 5 THR HG2 H 1.14 . 1 12 5 5 THR CA C 63.01 0.09 1 13 5 5 THR CB C 70.77 . 1 14 5 5 THR N N 119.85 0.03 1 15 6 6 ASP HB2 H 2.83 . 1 16 6 6 ASP HB3 H 2.83 . 1 17 6 6 ASP CA C 57.87 0.02 1 18 6 6 ASP CB C 39.34 0.03 1 19 7 7 LEU H H 7.60 . 1 20 7 7 LEU HA H 3.98 . 1 21 7 7 LEU HB2 H 1.66 . 2 22 7 7 LEU HB3 H 1.59 0.01 2 23 7 7 LEU CA C 53.95 0.09 1 24 7 7 LEU CB C 40.50 0.12 1 25 7 7 LEU N N 112.38 0.03 1 26 11 11 GLU HA H 3.97 0.01 1 27 11 11 GLU HB2 H 1.81 . 2 28 11 11 GLU HB3 H 1.97 . 2 29 11 11 GLU HG2 H 2.23 . 2 30 11 11 GLU HG3 H 2.03 . 2 31 11 11 GLU CA C 59.64 0.02 1 32 11 11 GLU CB C 29.52 0.02 1 33 11 11 GLU CG C 36.61 0.02 1 34 12 12 LYS H H 8.35 0.01 1 35 12 12 LYS HA H 3.07 0.01 1 36 12 12 LYS HB2 H 1.71 . 1 37 12 12 LYS HB3 H 1.71 . 1 38 12 12 LYS HG2 H 1.26 0.01 1 39 12 12 LYS HG3 H 1.26 0.01 1 40 12 12 LYS HD2 H 1.44 . 1 41 12 12 LYS HD3 H 1.44 . 1 42 12 12 LYS CA C 59.90 0.05 1 43 12 12 LYS CB C 32.29 0.08 1 44 12 12 LYS CG C 24.44 0.02 1 45 12 12 LYS CD C 30.52 . 1 46 12 12 LYS CE C 42.37 . 1 47 12 12 LYS N N 118.97 0.04 1 48 13 13 ALA H H 7.52 0.01 1 49 13 13 ALA HA H 4.04 0.01 1 50 13 13 ALA HB H 1.48 . 1 51 13 13 ALA CA C 54.93 0.06 1 52 13 13 ALA CB C 18.06 0.14 1 53 13 13 ALA N N 118.93 0.03 1 54 14 14 ALA H H 7.65 . 1 55 14 14 ALA HA H 4.12 . 1 56 14 14 ALA HB H 1.52 . 1 57 14 14 ALA CA C 55.17 0.06 1 58 14 14 ALA CB C 18.08 0.06 1 59 14 14 ALA N N 121.77 0.02 1 60 15 15 VAL H H 8.22 . 1 61 15 15 VAL HA H 3.69 . 1 62 15 15 VAL HB H 1.47 0.01 1 63 15 15 VAL HG1 H 0.29 . 2 64 15 15 VAL HG2 H 0.28 . 2 65 15 15 VAL CA C 67.26 0.07 1 66 15 15 VAL CB C 31.14 0.05 1 67 15 15 VAL CG1 C 23.38 0.05 2 68 15 15 VAL CG2 C 20.98 0.11 2 69 15 15 VAL N N 121.04 0.03 1 70 16 16 LYS H H 8.37 . 1 71 16 16 LYS HA H 3.62 . 1 72 16 16 LYS HB2 H 1.73 0.01 1 73 16 16 LYS HB3 H 1.73 0.01 1 74 16 16 LYS HG2 H 0.97 0.02 1 75 16 16 LYS HG3 H 0.97 0.02 1 76 16 16 LYS HD2 H 1.84 0.01 1 77 16 16 LYS HD3 H 1.84 0.01 1 78 16 16 LYS HE2 H 2.68 0.01 1 79 16 16 LYS HE3 H 2.68 0.01 1 80 16 16 LYS CA C 60.86 0.06 1 81 16 16 LYS CB C 32.31 0.07 1 82 16 16 LYS CG C 27.23 0.07 1 83 16 16 LYS CD C 29.56 0.04 1 84 16 16 LYS CE C 41.06 0.18 1 85 16 16 LYS N N 119.44 0.02 1 86 17 17 LYS H H 7.93 0.02 1 87 17 17 LYS HA H 4.00 . 1 88 17 17 LYS HB2 H 2.00 0.01 1 89 17 17 LYS HB3 H 2.00 0.01 1 90 17 17 LYS HG2 H 1.44 0.02 1 91 17 17 LYS HG3 H 1.44 0.02 1 92 17 17 LYS HD2 H 1.65 0.01 1 93 17 17 LYS HD3 H 1.65 0.01 1 94 17 17 LYS CA C 60.25 0.13 1 95 17 17 LYS CB C 32.54 0.17 1 96 17 17 LYS CG C 25.31 0.01 1 97 17 17 LYS CD C 29.52 . 1 98 17 17 LYS CE C 42.06 . 1 99 17 17 LYS N N 119.30 0.05 1 100 18 18 MET H H 7.86 0.01 1 101 18 18 MET HA H 4.25 . 1 102 18 18 MET HB2 H 2.58 . 2 103 18 18 MET HB3 H 2.66 . 2 104 18 18 MET HG2 H 3.03 0.01 1 105 18 18 MET HG3 H 3.03 0.01 1 106 18 18 MET CA C 58.52 0.04 1 107 18 18 MET CB C 34.29 0.08 1 108 18 18 MET CG C 33.44 0.05 1 109 18 18 MET N N 119.40 0.02 1 110 19 19 ALA H H 8.87 . 1 111 19 19 ALA HA H 4.21 0.01 1 112 19 19 ALA HB H 1.61 . 1 113 19 19 ALA CA C 55.40 0.07 1 114 19 19 ALA CB C 19.77 0.11 1 115 19 19 ALA N N 122.15 0.04 1 116 20 20 LYS H H 8.57 . 1 117 20 20 LYS HA H 4.12 . 1 118 20 20 LYS HB2 H 2.01 0.01 1 119 20 20 LYS HB3 H 2.01 0.01 1 120 20 20 LYS HG2 H 1.69 . 1 121 20 20 LYS HG3 H 1.69 . 1 122 20 20 LYS HD2 H 1.69 . 1 123 20 20 LYS HD3 H 1.69 . 1 124 20 20 LYS CA C 60.18 0.05 1 125 20 20 LYS CB C 32.69 0.07 1 126 20 20 LYS CG C 26.46 . 1 127 20 20 LYS CD C 30.00 . 1 128 20 20 LYS N N 117.09 0.02 1 129 21 21 ALA H H 7.76 . 1 130 21 21 ALA HA H 4.20 . 1 131 21 21 ALA HB H 1.55 . 1 132 21 21 ALA CA C 55.16 0.13 1 133 21 21 ALA CB C 17.61 0.07 1 134 21 21 ALA N N 122.84 0.02 1 135 22 22 ILE H H 7.64 . 1 136 22 22 ILE HA H 3.79 . 1 137 22 22 ILE HB H 1.89 0.01 1 138 22 22 ILE HG12 H 0.79 0.01 1 139 22 22 ILE HG13 H 0.79 0.01 1 140 22 22 ILE HG2 H 0.78 . 1 141 22 22 ILE HD1 H 0.49 0.04 1 142 22 22 ILE CA C 63.90 0.12 1 143 22 22 ILE CB C 37.84 0.08 1 144 22 22 ILE CG1 C 27.65 . 1 145 22 22 ILE CG2 C 18.08 0.05 1 146 22 22 ILE CD1 C 14.70 0.1 1 147 22 22 ILE N N 116.80 0.03 1 148 23 23 MET H H 7.74 . 1 149 23 23 MET HA H 4.11 . 1 150 23 23 MET HB2 H 2.22 . 1 151 23 23 MET HB3 H 2.22 . 1 152 23 23 MET HG2 H 2.88 0.01 1 153 23 23 MET HG3 H 2.88 0.01 1 154 23 23 MET CA C 58.26 0.04 1 155 23 23 MET CB C 32.46 0.1 1 156 23 23 MET CG C 32.56 0.01 1 157 23 23 MET N N 118.03 0.02 1 158 24 24 ALA H H 7.46 . 1 159 24 24 ALA HA H 4.31 . 1 160 24 24 ALA HB H 1.48 . 1 161 24 24 ALA CA C 53.49 0.06 1 162 24 24 ALA CB C 19.19 0.08 1 163 24 24 ALA N N 119.07 0.04 1 164 25 25 ASP H H 7.66 . 1 165 25 25 ASP HA H 4.95 . 1 166 25 25 ASP HB2 H 2.87 . 2 167 25 25 ASP HB3 H 2.53 . 2 168 25 25 ASP CA C 51.07 0.03 1 169 25 25 ASP CB C 40.96 0.17 1 170 25 25 ASP N N 115.23 0.01 1 171 26 26 PRO HA H 4.52 . 1 172 26 26 PRO HB2 H 2.05 0.02 2 173 26 26 PRO HB3 H 2.48 . 2 174 26 26 PRO CA C 64.29 . 1 175 26 26 PRO CB C 32.06 0.14 1 176 26 26 PRO CG C 26.87 . 1 177 26 26 PRO CD C 50.56 . 1 178 27 27 SER H H 8.12 0.01 1 179 27 27 SER HA H 4.33 0.01 1 180 27 27 SER HB2 H 3.96 . 2 181 27 27 SER HB3 H 4.03 . 2 182 27 27 SER CA C 61.35 0.02 1 183 27 27 SER CB C 62.71 0.11 1 184 27 27 SER N N 115.03 0.02 1 185 28 28 LYS H H 7.88 . 1 186 28 28 LYS HA H 4.31 . 1 187 28 28 LYS HB2 H 1.90 0.01 1 188 28 28 LYS HB3 H 1.90 0.01 1 189 28 28 LYS HG2 H 1.39 . 1 190 28 28 LYS HG3 H 1.39 . 1 191 28 28 LYS HD2 H 1.62 . 1 192 28 28 LYS HD3 H 1.62 . 1 193 28 28 LYS CA C 56.09 0.11 1 194 28 28 LYS CB C 32.79 0.11 1 195 28 28 LYS N N 121.50 0.02 1 196 29 29 ALA H H 7.28 . 1 197 29 29 ALA HA H 3.13 0.01 1 198 29 29 ALA HB H 1.20 . 1 199 29 29 ALA CA C 55.86 0.03 1 200 29 29 ALA CB C 18.70 0.07 1 201 29 29 ALA N N 120.39 0.03 1 202 30 30 ASP H H 8.14 . 1 203 30 30 ASP HA H 4.05 . 1 204 30 30 ASP HB2 H 2.69 0.02 2 205 30 30 ASP HB3 H 2.66 . 2 206 30 30 ASP CA C 58.05 0.08 1 207 30 30 ASP CB C 40.00 0.05 1 208 30 30 ASP N N 115.04 0.06 1 209 31 31 ASP H H 7.68 . 1 210 31 31 ASP HA H 4.24 . 1 211 31 31 ASP HB2 H 2.61 . 2 212 31 31 ASP HB3 H 2.51 . 2 213 31 31 ASP CA C 57.04 0.02 1 214 31 31 ASP CB C 41.38 0.04 1 215 31 31 ASP N N 118.15 0.01 1 216 32 32 VAL H H 7.14 . 1 217 32 32 VAL HA H 3.06 . 1 218 32 32 VAL HB H 1.26 0.01 1 219 32 32 VAL HG1 H 0.69 0.01 2 220 32 32 VAL HG2 H -0.50 . 2 221 32 32 VAL CA C 66.32 0.05 1 222 32 32 VAL CB C 31.02 0.04 1 223 32 32 VAL CG1 C 22.73 0.07 2 224 32 32 VAL CG2 C 21.27 0.06 2 225 32 32 VAL N N 120.15 0.02 1 226 33 33 TYR H H 8.38 . 1 227 33 33 TYR HA H 4.16 0.01 1 228 33 33 TYR HB2 H 2.06 0.01 2 229 33 33 TYR HB3 H 2.37 . 2 230 33 33 TYR HD1 H 6.67 . 3 231 33 33 TYR HD2 H 6.67 . 3 232 33 33 TYR HE1 H 6.73 . 3 233 33 33 TYR HE2 H 6.73 . 3 234 33 33 TYR CA C 57.42 0.06 1 235 33 33 TYR CB C 34.73 0.07 1 236 33 33 TYR CD1 C 131.59 . 3 237 33 33 TYR CD2 C 131.59 . 3 238 33 33 TYR CE1 C 119.37 . 3 239 33 33 TYR CE2 C 119.37 . 3 240 33 33 TYR N N 117.79 0.02 1 241 34 34 GLN H H 7.91 . 1 242 34 34 GLN HA H 4.13 . 1 243 34 34 GLN HB2 H 2.41 . 2 244 34 34 GLN HB3 H 2.15 0.01 2 245 34 34 GLN HG2 H 2.49 . 1 246 34 34 GLN HG3 H 2.49 . 1 247 34 34 GLN HE21 H 7.80 . 1 248 34 34 GLN HE22 H 6.91 . 1 249 34 34 GLN CA C 59.07 0.03 1 250 34 34 GLN CB C 28.28 0.02 1 251 34 34 GLN CG C 33.88 0.08 1 252 34 34 GLN N N 117.78 0.02 1 253 34 34 GLN NE2 N 115.22 . 1 254 35 35 LYS H H 7.42 . 1 255 35 35 LYS HA H 4.16 . 1 256 35 35 LYS HB2 H 1.87 . 2 257 35 35 LYS HB3 H 1.99 . 2 258 35 35 LYS HD2 H 1.53 0.01 1 259 35 35 LYS HD3 H 1.53 0.01 1 260 35 35 LYS HE2 H 2.98 . 1 261 35 35 LYS HE3 H 2.98 . 1 262 35 35 LYS CA C 59.54 0.1 1 263 35 35 LYS CB C 31.87 0.07 1 264 35 35 LYS CG C 25.63 . 1 265 35 35 LYS CD C 28.98 0.08 1 266 35 35 LYS CE C 42.19 0.04 1 267 35 35 LYS N N 120.03 0.02 1 268 36 36 TRP H H 8.59 . 1 269 36 36 TRP HA H 4.42 . 1 270 36 36 TRP HB2 H 3.61 0.01 2 271 36 36 TRP HB3 H 2.95 0.01 2 272 36 36 TRP HD1 H 6.91 . 1 273 36 36 TRP HE1 H 9.62 . 1 274 36 36 TRP HZ2 H 7.42 0.01 1 275 36 36 TRP HZ3 H 6.78 . 1 276 36 36 TRP CA C 58.04 0.09 1 277 36 36 TRP CB C 29.46 0.09 1 278 36 36 TRP CD1 C 123.66 . 1 279 36 36 TRP CZ2 C 115.02 . 1 280 36 36 TRP CZ3 C 122.95 . 1 281 36 36 TRP N N 121.77 0.03 1 282 36 36 TRP NE1 N 125.19 0.01 1 283 37 37 ALA H H 9.12 . 1 284 37 37 ALA HA H 4.48 0.01 1 285 37 37 ALA HB H 1.81 . 1 286 37 37 ALA CA C 55.48 0.05 1 287 37 37 ALA CB C 18.04 0.04 1 288 37 37 ALA N N 123.89 0.01 1 289 38 38 ASP H H 8.86 . 1 290 38 38 ASP HA H 4.46 0.01 1 291 38 38 ASP HB2 H 2.94 0.01 2 292 38 38 ASP HB3 H 2.72 0.01 2 293 38 38 ASP CA C 57.25 0.02 1 294 38 38 ASP CB C 40.53 0.04 1 295 38 38 ASP N N 121.84 0.04 1 296 39 39 LYS H H 7.66 . 1 297 39 39 LYS HA H 4.06 . 1 298 39 39 LYS HB2 H 1.37 . 2 299 39 39 LYS HB3 H 1.25 . 2 300 39 39 LYS HG2 H 1.36 . 1 301 39 39 LYS HG3 H 1.36 . 1 302 39 39 LYS HE2 H 2.97 . 1 303 39 39 LYS HE3 H 2.97 . 1 304 39 39 LYS CA C 56.66 0.17 1 305 39 39 LYS CB C 32.10 0.07 1 306 39 39 LYS CG C 25.20 0.06 1 307 39 39 LYS CD C 28.68 . 1 308 39 39 LYS CE C 42.21 0.05 1 309 39 39 LYS N N 118.81 0.04 1 310 40 40 GLY H H 7.93 . 1 311 40 40 GLY HA2 H 4.13 . 2 312 40 40 GLY HA3 H 3.82 . 2 313 40 40 GLY CA C 45.29 0.02 1 314 40 40 GLY N N 107.28 0.03 1 315 41 41 TYR H H 7.44 . 1 316 41 41 TYR HA H 5.18 . 1 317 41 41 TYR HB2 H 2.69 . 2 318 41 41 TYR HB3 H 2.81 . 2 319 41 41 TYR HD1 H 6.71 . 3 320 41 41 TYR HD2 H 6.71 . 3 321 41 41 TYR HE1 H 6.58 . 3 322 41 41 TYR HE2 H 6.58 . 3 323 41 41 TYR CA C 55.72 0.05 1 324 41 41 TYR CB C 36.58 0.06 1 325 41 41 TYR CD1 C 131.25 . 3 326 41 41 TYR CD2 C 131.25 . 3 327 41 41 TYR CE1 C 118.72 . 3 328 41 41 TYR CE2 C 118.72 . 3 329 41 41 TYR N N 117.90 0.04 1 330 42 42 THR H H 8.82 . 1 331 42 42 THR HA H 4.66 0.01 1 332 42 42 THR HB H 4.87 . 1 333 42 42 THR CA C 59.94 0.04 1 334 42 42 THR CB C 71.34 0.08 1 335 42 42 THR N N 116.98 0.04 1 336 43 43 LEU HD1 H 0.72 . 2 337 43 43 LEU HD2 H 0.86 . 2 338 43 43 LEU CD1 C 22.97 0.02 2 339 43 43 LEU CD2 C 25.30 0.04 2 340 44 44 THR HB H 4.01 . 1 341 44 44 THR HG2 H 1.19 . 1 342 44 44 THR CA C 65.99 0.01 1 343 44 44 THR CB C 68.46 0.11 1 344 44 44 THR CG2 C 21.85 0.04 1 345 45 45 GLN H H 7.54 0.01 1 346 45 45 GLN HA H 3.72 . 1 347 45 45 GLN HB2 H 2.05 0.01 2 348 45 45 GLN HB3 H 1.38 . 2 349 45 45 GLN HG2 H 2.15 . 2 350 45 45 GLN HG3 H 2.00 . 2 351 45 45 GLN HE21 H 6.94 . 1 352 45 45 GLN HE22 H 7.33 . 1 353 45 45 GLN CA C 58.56 0.05 1 354 45 45 GLN CB C 29.11 0.05 1 355 45 45 GLN CG C 34.64 0.05 1 356 45 45 GLN N N 121.37 0.04 1 357 45 45 GLN NE2 N 110.96 . 1 358 46 46 LEU H H 8.31 . 1 359 46 46 LEU HA H 3.67 . 1 360 46 46 LEU HB2 H 1.40 0.01 2 361 46 46 LEU HB3 H 1.66 0.01 2 362 46 46 LEU HG H 1.39 . 1 363 46 46 LEU HD1 H -0.05 . 2 364 46 46 LEU HD2 H 0.37 . 2 365 46 46 LEU CA C 57.78 0.04 1 366 46 46 LEU CB C 41.88 0.05 1 367 46 46 LEU CG C 26.90 0.04 1 368 46 46 LEU CD1 C 24.01 0.04 2 369 46 46 LEU CD2 C 25.49 0.07 2 370 46 46 LEU N N 118.48 0.01 1 371 47 47 SER H H 8.33 . 1 372 47 47 SER HA H 3.85 0.01 1 373 47 47 SER HB2 H 3.86 . 1 374 47 47 SER HB3 H 3.86 . 1 375 47 47 SER CA C 61.42 0.04 1 376 47 47 SER CB C 62.47 0.11 1 377 47 47 SER N N 112.52 0.03 1 378 48 48 ASP H H 7.28 . 1 379 48 48 ASP HA H 4.45 . 1 380 48 48 ASP HB2 H 2.54 0.01 2 381 48 48 ASP HB3 H 2.49 0.02 2 382 48 48 ASP CA C 57.10 0.05 1 383 48 48 ASP CB C 40.61 0.03 1 384 48 48 ASP N N 119.84 0.01 1 385 49 49 PHE H H 8.09 . 1 386 49 49 PHE HA H 4.43 . 1 387 49 49 PHE HB2 H 2.84 . 1 388 49 49 PHE HB3 H 2.84 . 1 389 49 49 PHE HD1 H 6.33 . 3 390 49 49 PHE HD2 H 6.33 . 3 391 49 49 PHE HE1 H 6.43 . 3 392 49 49 PHE HE2 H 6.43 . 3 393 49 49 PHE CA C 58.01 0.07 1 394 49 49 PHE CB C 38.90 0.04 1 395 49 49 PHE CD1 C 131.37 . 3 396 49 49 PHE CD2 C 131.37 . 3 397 49 49 PHE CE1 C 129.80 . 3 398 49 49 PHE CE2 C 129.80 . 3 399 49 49 PHE N N 118.00 0.01 1 400 50 50 LEU H H 7.76 . 1 401 50 50 LEU HA H 3.98 . 1 402 50 50 LEU HB2 H 1.58 . 2 403 50 50 LEU HB3 H 1.66 . 2 404 50 50 LEU HG H 0.29 0.01 1 405 50 50 LEU HD1 H 0.81 . 1 406 50 50 LEU HD2 H 0.81 . 1 407 50 50 LEU CA C 53.98 0.05 1 408 50 50 LEU CB C 40.46 0.07 1 409 50 50 LEU CG C 22.04 0.03 1 410 50 50 LEU CD1 C 25.94 0.04 1 411 50 50 LEU CD2 C 25.94 0.04 1 412 50 50 LEU N N 113.20 0.04 1 413 51 51 LYS H H 7.04 . 1 414 51 51 LYS CA C 58.17 . 1 415 51 51 LYS CB C 32.81 . 1 416 51 51 LYS N N 121.14 0.05 1 417 56 56 GLY CA C 45.40 0.03 1 418 57 57 LYS H H 7.47 0.01 1 419 57 57 LYS HA H 3.72 . 1 420 57 57 LYS HB2 H 1.70 0.01 1 421 57 57 LYS HB3 H 1.70 0.01 1 422 57 57 LYS HG2 H 0.10 . 1 423 57 57 LYS HG3 H 0.10 . 1 424 57 57 LYS HD3 H 1.41 . 1 425 57 57 LYS CA C 60.24 0.09 1 426 57 57 LYS CB C 33.50 0.1 1 427 57 57 LYS CG C 24.45 0.08 1 428 57 57 LYS CD C 30.31 0.04 1 429 57 57 LYS CE C 42.12 . 1 430 57 57 LYS N N 121.48 0.03 1 431 58 58 TYR H H 8.59 . 1 432 58 58 TYR HA H 4.98 . 1 433 58 58 TYR HB2 H 2.90 . 2 434 58 58 TYR HB3 H 3.52 . 2 435 58 58 TYR HD1 H 7.25 . 3 436 58 58 TYR HD2 H 7.25 . 3 437 58 58 TYR HE1 H 6.87 . 3 438 58 58 TYR HE2 H 6.87 . 3 439 58 58 TYR CA C 57.33 0.09 1 440 58 58 TYR CB C 39.10 0.04 1 441 58 58 TYR CD1 C 133.91 . 3 442 58 58 TYR CD2 C 133.91 . 3 443 58 58 TYR CE1 C 118.04 . 3 444 58 58 TYR CE2 C 118.04 . 3 445 58 58 TYR N N 112.18 0.03 1 446 59 59 ASP H H 7.75 . 1 447 59 59 ASP CA C 58.49 . 1 448 59 59 ASP CB C 39.71 . 1 449 59 59 ASP N N 122.88 0.02 1 450 60 60 ARG HA H 4.28 0.01 1 451 60 60 ARG HB2 H 2.03 0.01 2 452 60 60 ARG HB3 H 1.97 0.02 2 453 60 60 ARG HG2 H 1.83 . 1 454 60 60 ARG HG3 H 1.83 . 1 455 60 60 ARG HD2 H 3.31 . 1 456 60 60 ARG HD3 H 3.31 . 1 457 60 60 ARG CA C 59.82 0.06 1 458 60 60 ARG CB C 29.96 0.08 1 459 60 60 ARG CG C 27.39 . 1 460 60 60 ARG CD C 43.72 0.02 1 461 61 61 VAL H H 7.62 . 1 462 61 61 VAL HA H 4.14 . 1 463 61 61 VAL HB H 2.64 0.01 1 464 61 61 VAL HG1 H 1.51 . 2 465 61 61 VAL HG2 H 1.38 . 2 466 61 61 VAL CA C 65.46 0.05 1 467 61 61 VAL CB C 32.21 0.11 1 468 61 61 VAL CG1 C 22.78 0.07 2 469 61 61 VAL CG2 C 22.81 0.08 2 470 61 61 VAL N N 119.94 0.02 1 471 62 62 TYR H H 8.35 . 1 472 62 62 TYR HA H 4.08 . 1 473 62 62 TYR HB2 H 3.05 . 2 474 62 62 TYR HB3 H 3.23 0.01 2 475 62 62 TYR HD1 H 6.98 . 3 476 62 62 TYR HD2 H 6.98 . 3 477 62 62 TYR HE1 H 6.93 . 3 478 62 62 TYR HE2 H 6.93 . 3 479 62 62 TYR CA C 62.34 0.05 1 480 62 62 TYR CB C 38.75 0.09 1 481 62 62 TYR CD1 C 132.85 . 3 482 62 62 TYR CD2 C 132.85 . 3 483 62 62 TYR CE1 C 118.94 . 3 484 62 62 TYR CE2 C 118.94 . 3 485 62 62 TYR N N 122.62 0.03 1 486 63 63 ASN H H 9.00 . 1 487 63 63 ASN HA H 4.39 . 1 488 63 63 ASN HB2 H 2.87 . 2 489 63 63 ASN HB3 H 2.93 . 2 490 63 63 ASN HD21 H 7.02 . 1 491 63 63 ASN HD22 H 7.55 . 1 492 63 63 ASN CA C 56.26 0.04 1 493 63 63 ASN CB C 38.20 0.05 1 494 63 63 ASN N N 117.00 0.03 1 495 63 63 ASN ND2 N 111.22 0.02 1 496 64 64 GLY H H 8.11 . 1 497 64 64 GLY HA2 H 4.34 . 2 498 64 64 GLY HA3 H 3.93 . 2 499 64 64 GLY CA C 47.04 0.05 1 500 64 64 GLY N N 108.03 0.02 1 501 65 65 TYR H H 7.90 . 1 502 65 65 TYR HA H 3.33 0.01 1 503 65 65 TYR HB2 H 2.80 . 2 504 65 65 TYR HB3 H 3.00 . 2 505 65 65 TYR HD1 H 6.81 . 3 506 65 65 TYR HD2 H 6.81 . 3 507 65 65 TYR HE1 H 6.98 . 3 508 65 65 TYR HE2 H 6.98 . 3 509 65 65 TYR CA C 60.37 0.04 1 510 65 65 TYR CB C 37.88 0.06 1 511 65 65 TYR CD1 C 133.33 . 3 512 65 65 TYR CD2 C 133.33 . 3 513 65 65 TYR CE1 C 118.56 . 3 514 65 65 TYR CE2 C 118.56 . 3 515 65 65 TYR N N 124.91 0.02 1 516 66 66 MET H H 7.88 . 1 517 66 66 MET HA H 3.64 . 1 518 66 66 MET HB2 H 1.98 . 1 519 66 66 MET HB3 H 1.98 . 1 520 66 66 MET HG2 H 2.29 0.02 2 521 66 66 MET HG3 H 2.44 0.01 2 522 66 66 MET CA C 59.73 0.12 1 523 66 66 MET CB C 32.68 0.01 1 524 66 66 MET CG C 31.35 0.09 1 525 66 66 MET N N 117.53 0.02 1 526 67 67 THR H H 7.79 . 1 527 67 67 THR HA H 3.96 0.01 1 528 67 67 THR HB H 4.25 0.01 1 529 67 67 THR CA C 65.62 0.13 1 530 67 67 THR CB C 68.97 0.14 1 531 67 67 THR CG2 C 21.79 . 1 532 67 67 THR N N 113.09 0.02 1 533 68 68 TYR H H 7.89 . 1 534 68 68 TYR HA H 4.02 . 1 535 68 68 TYR HB2 H 3.06 . 2 536 68 68 TYR HB3 H 2.83 . 2 537 68 68 TYR HD1 H 6.95 . 3 538 68 68 TYR HD2 H 6.95 . 3 539 68 68 TYR HE1 H 6.76 . 3 540 68 68 TYR HE2 H 6.76 . 3 541 68 68 TYR CA C 61.39 0.02 1 542 68 68 TYR CB C 39.08 0.08 1 543 68 68 TYR CD1 C 133.70 . 3 544 68 68 TYR CD2 C 133.70 . 3 545 68 68 TYR CE1 C 118.30 . 3 546 68 68 TYR CE2 C 118.30 . 3 547 68 68 TYR N N 124.21 0.03 1 548 69 69 ARG H H 7.72 . 1 549 69 69 ARG HA H 3.87 . 1 550 69 69 ARG HB2 H 1.32 0.01 2 551 69 69 ARG HB3 H 1.57 0.01 2 552 69 69 ARG HG2 H 1.12 . 1 553 69 69 ARG HG3 H 1.12 . 1 554 69 69 ARG HD2 H 2.92 . 2 555 69 69 ARG HD3 H 2.99 . 2 556 69 69 ARG CA C 55.66 0.07 1 557 69 69 ARG CB C 29.16 0.05 1 558 69 69 ARG CG C 26.29 0.08 1 559 69 69 ARG CD C 42.28 0.08 1 560 69 69 ARG N N 115.47 0.03 1 561 70 70 ASP H H 7.61 . 1 562 70 70 ASP HA H 4.43 . 1 563 70 70 ASP CA C 55.30 0.06 1 564 70 70 ASP CB C 40.48 0.06 1 565 70 70 ASP N N 118.52 0.03 1 566 71 71 TYR H H 7.74 . 1 567 71 71 TYR HA H 4.55 0.01 1 568 71 71 TYR HB2 H 2.88 . 2 569 71 71 TYR HB3 H 3.10 0.01 2 570 71 71 TYR HD1 H 7.08 . 3 571 71 71 TYR HD2 H 7.08 . 3 572 71 71 TYR HE1 H 6.80 . 3 573 71 71 TYR HE2 H 6.80 . 3 574 71 71 TYR CA C 57.79 0.07 1 575 71 71 TYR CB C 38.54 0.07 1 576 71 71 TYR CD1 C 133.34 . 3 577 71 71 TYR CD2 C 133.34 . 3 578 71 71 TYR CE1 C 118.57 . 3 579 71 71 TYR CE2 C 118.57 . 3 580 71 71 TYR N N 117.99 0.02 1 581 72 72 VAL H H 7.34 . 1 582 72 72 VAL HA H 3.97 . 1 583 72 72 VAL HB H 1.99 . 1 584 72 72 VAL HG1 H 0.83 . 1 585 72 72 VAL HG2 H 0.83 . 1 586 72 72 VAL CA C 63.62 . 1 587 72 72 VAL CB C 33.37 0.06 1 588 72 72 VAL N N 124.12 0.01 1 stop_ save_