data_34298 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Melampsora larici-populina MlpP4.1 ; _BMRB_accession_number 34298 _BMRB_flat_file_name bmr34298.str _Entry_type original _Submission_date 2018-07-09 _Accession_date 2018-07-09 _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 Tsan P. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 282 "13C chemical shifts" 115 "15N chemical shifts" 67 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-08-16 original BMRB . stop_ _Original_release_date 2018-08-15 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of Melampsora larici-populina MlpP4.1, a poplar rust candidate effector ; _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 Tsan P. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 'Secreted protein' _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 entity_1 _Molecular_mass 7978.616 _Mol_thiol_state 'disulfide bound and free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 75 _Mol_residue_sequence ; MCEFIEDSEDIQGLKSLRKS HTSLEDDDDGSRGGDCEGCS GTACSSDAQCRARGCDGCST SGVCVLSSLHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 CYS 3 GLU 4 PHE 5 ILE 6 GLU 7 ASP 8 SER 9 GLU 10 ASP 11 ILE 12 GLN 13 GLY 14 LEU 15 LYS 16 SER 17 LEU 18 ARG 19 LYS 20 SER 21 HIS 22 THR 23 SER 24 LEU 25 GLU 26 ASP 27 ASP 28 ASP 29 ASP 30 GLY 31 SER 32 ARG 33 GLY 34 GLY 35 ASP 36 CYS 37 GLU 38 GLY 39 CYS 40 SER 41 GLY 42 THR 43 ALA 44 CYS 45 SER 46 SER 47 ASP 48 ALA 49 GLN 50 CYS 51 ARG 52 ALA 53 ARG 54 GLY 55 CYS 56 ASP 57 GLY 58 CYS 59 SER 60 THR 61 SER 62 GLY 63 VAL 64 CYS 65 VAL 66 LEU 67 SER 68 SER 69 LEU 70 HIS 71 HIS 72 HIS 73 HIS 74 HIS 75 HIS 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 _Gene_mnemonic $entity_1 'Melampsora larici-populina' 747676 Eukaryota Fungi Melampsora larici-populina MELLADRAFT_124266 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' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '50 mM potassium phosphate, 0.02 % sodium azide, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.8 mM [U-15N] 'potassium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNHB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _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' 50 . mM pH 6.0 . pH pressure 1 . atm temperature 298 . 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 water H 1 protons ppm 4.78 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_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D HNCA' '3D HNHA' '3D HNHB' 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 3 3 GLU C C 176.100 . 1 2 4 4 PHE H H 8.324 0.009 1 3 4 4 PHE HA H 4.577 0.016 1 4 4 4 PHE HB2 H 2.968 0.016 2 5 4 4 PHE HB3 H 3.032 0.017 2 6 4 4 PHE C C 174.987 . 1 7 4 4 PHE N N 121.155 0.075 1 8 5 5 ILE H H 8.079 0.011 1 9 5 5 ILE HA H 4.071 0.002 1 10 5 5 ILE HB H 1.716 0.006 1 11 5 5 ILE HG12 H 1.358 . 2 12 5 5 ILE HG13 H 0.803 0.006 2 13 5 5 ILE HG2 H 0.811 0.008 1 14 5 5 ILE HD1 H 0.016 . 1 15 5 5 ILE C C 175.530 . 1 16 5 5 ILE CA C 60.741 . 1 17 5 5 ILE N N 124.058 0.08 1 18 6 6 GLU H H 8.458 0.007 1 19 6 6 GLU HA H 4.181 0.011 1 20 6 6 GLU HB2 H 1.892 0.008 2 21 6 6 GLU HB3 H 1.993 0.009 2 22 6 6 GLU HG2 H 2.230 0.006 1 23 6 6 GLU HG3 H 2.230 0.006 1 24 6 6 GLU CA C 56.724 . 1 25 6 6 GLU N N 125.502 0.063 1 26 7 7 ASP H H 8.424 0.005 1 27 7 7 ASP HA H 4.599 0.003 1 28 7 7 ASP HB2 H 2.604 0.007 2 29 7 7 ASP HB3 H 2.694 0.005 2 30 7 7 ASP C C 176.219 . 1 31 7 7 ASP CA C 54.214 . 1 32 7 7 ASP N N 122.032 0.119 1 33 8 8 SER H H 8.252 0.005 1 34 8 8 SER HA H 4.354 0.0 1 35 8 8 SER HB2 H 3.807 . 2 36 8 8 SER HB3 H 3.884 0.003 2 37 8 8 SER CA C 58.890 . 1 38 8 8 SER N N 116.351 0.065 1 39 9 9 GLU H H 8.452 0.017 1 40 9 9 GLU HA H 4.214 0.002 1 41 9 9 GLU HG3 H 2.366 . 1 42 9 9 GLU C C 176.300 . 1 43 9 9 GLU CA C 56.940 . 1 44 9 9 GLU N N 122.113 0.043 1 45 11 11 ILE H H 8.050 0.005 1 46 11 11 ILE HA H 4.042 0.007 1 47 11 11 ILE HB H 1.894 0.008 1 48 11 11 ILE HG12 H 1.410 0.001 2 49 11 11 ILE HG13 H 1.195 0.001 2 50 11 11 ILE HG2 H 0.868 0.007 1 51 11 11 ILE HD1 H 0.027 . 1 52 11 11 ILE C C 176.964 . 1 53 11 11 ILE CA C 62.007 . 1 54 11 11 ILE N N 121.243 0.166 1 55 12 12 GLN H H 8.435 0.006 1 56 12 12 GLN HA H 4.204 0.003 1 57 12 12 GLN HB2 H 1.999 0.008 2 58 12 12 GLN HB3 H 2.033 0.022 2 59 12 12 GLN HG2 H 2.353 0.002 2 60 12 12 GLN HG3 H 2.109 0.004 2 61 12 12 GLN HE21 H 6.838 0.006 1 62 12 12 GLN HE22 H 7.568 0.007 1 63 12 12 GLN C C 176.969 . 1 64 12 12 GLN CA C 56.661 . 1 65 12 12 GLN N N 121.497 0.1 1 66 12 12 GLN NE2 N 112.421 0.046 1 67 13 13 GLY H H 8.221 0.007 1 68 13 13 GLY HA2 H 3.892 0.007 2 69 13 13 GLY HA3 H 3.889 0.003 2 70 13 13 GLY C C 174.676 . 1 71 13 13 GLY CA C 45.759 . 1 72 13 13 GLY N N 108.963 0.052 1 73 14 14 LEU H H 8.096 0.005 1 74 14 14 LEU HA H 4.229 0.01 1 75 14 14 LEU HB3 H 1.639 0.015 1 76 14 14 LEU HD1 H -0.143 . 1 77 14 14 LEU HD2 H -0.143 . 1 78 14 14 LEU CA C 55.829 . 1 79 14 14 LEU N N 121.482 0.084 1 80 15 15 LYS H H 8.425 0.006 1 81 15 15 LYS HA H 4.197 0.005 1 82 15 15 LYS HB2 H 1.760 0.011 2 83 15 15 LYS HB3 H 1.773 0.012 2 84 15 15 LYS HG2 H 1.417 0.006 2 85 15 15 LYS HG3 H 1.391 0.014 2 86 15 15 LYS C C 174.649 . 1 87 15 15 LYS CA C 56.081 . 1 88 15 15 LYS N N 120.960 0.126 1 89 16 16 SER H H 8.082 0.004 1 90 16 16 SER HA H 4.335 0.007 1 91 16 16 SER HB2 H 3.833 0.001 2 92 16 16 SER HB3 H 3.839 0.01 2 93 16 16 SER C C 174.662 . 1 94 16 16 SER CA C 58.799 . 1 95 16 16 SER N N 115.427 0.06 1 96 17 17 LEU H H 8.085 0.004 1 97 17 17 LEU HA H 4.296 0.008 1 98 17 17 LEU HB2 H 1.693 . 2 99 17 17 LEU HB3 H 1.607 0.004 2 100 17 17 LEU HD1 H 0.825 0.016 1 101 17 17 LEU C C 177.433 . 1 102 17 17 LEU CA C 55.476 . 1 103 17 17 LEU N N 123.608 0.101 1 104 18 18 ARG H H 8.170 0.026 1 105 18 18 ARG HA H 4.253 0.007 1 106 18 18 ARG HB2 H 1.726 0.007 2 107 18 18 ARG HB3 H 1.801 0.009 2 108 18 18 ARG HG2 H 1.587 0.016 2 109 18 18 ARG HG3 H 1.587 0.016 2 110 18 18 ARG HD2 H 3.133 0.001 1 111 18 18 ARG HD3 H 3.133 0.001 1 112 18 18 ARG C C 176.300 . 1 113 18 18 ARG CA C 56.094 . 1 114 18 18 ARG N N 121.252 0.303 1 115 19 19 LYS H H 8.288 0.005 1 116 19 19 LYS HA H 4.279 0.005 1 117 19 19 LYS HB2 H 1.705 0.003 2 118 19 19 LYS HB3 H 1.782 0.011 2 119 19 19 LYS HG2 H 1.397 0.006 1 120 19 19 LYS HG3 H 1.397 0.006 1 121 19 19 LYS C C 176.494 . 1 122 19 19 LYS CA C 56.290 . 1 123 19 19 LYS N N 122.482 0.102 1 124 20 20 SER H H 8.311 0.01 1 125 20 20 SER HA H 4.370 0.008 1 126 20 20 SER HB2 H 3.796 0.0 1 127 20 20 SER HB3 H 3.796 0.0 1 128 20 20 SER CA C 58.315 . 1 129 20 20 SER N N 116.680 0.093 1 130 21 21 HIS H H 8.534 0.001 1 131 21 21 HIS HA H 4.764 0.012 1 132 21 21 HIS HB2 H 3.251 0.003 2 133 21 21 HIS HB3 H 3.145 0.002 2 134 21 21 HIS C C 174.675 . 1 135 21 21 HIS CA C 55.751 . 1 136 21 21 HIS N N 120.612 0.025 1 137 22 22 THR H H 8.254 0.03 1 138 22 22 THR HA H 4.360 0.009 1 139 22 22 THR HB H 4.224 0.011 1 140 22 22 THR HG2 H 1.135 0.006 1 141 22 22 THR C C 174.408 . 1 142 22 22 THR CA C 61.830 . 1 143 22 22 THR N N 115.318 0.688 1 144 23 23 SER H H 8.390 0.034 1 145 23 23 SER HA H 4.444 0.013 1 146 23 23 SER HB2 H 3.783 . 2 147 23 23 SER HB3 H 3.860 0.0 2 148 23 23 SER C C 174.494 . 1 149 23 23 SER CA C 58.323 . 1 150 23 23 SER N N 117.889 0.723 1 151 24 24 LEU H H 8.331 0.005 1 152 24 24 LEU HA H 4.292 0.007 1 153 24 24 LEU HB2 H 1.581 0.012 1 154 24 24 LEU HB3 H 1.581 0.012 1 155 24 24 LEU HD1 H 0.845 0.017 2 156 24 24 LEU HD2 H 1.243 . 2 157 24 24 LEU C C 177.547 . 1 158 24 24 LEU CA C 55.703 . 1 159 24 24 LEU N N 123.775 0.082 1 160 25 25 GLU H H 8.294 0.008 1 161 25 25 GLU HA H 4.210 0.012 1 162 25 25 GLU HB2 H 1.875 0.003 2 163 25 25 GLU HB3 H 2.011 0.006 2 164 25 25 GLU HG2 H 2.212 0.006 1 165 25 25 GLU HG3 H 2.212 0.006 1 166 25 25 GLU C C 176.100 . 1 167 25 25 GLU CA C 56.727 . 1 168 25 25 GLU N N 119.999 0.113 1 169 26 26 ASP H H 8.163 0.009 1 170 26 26 ASP HA H 4.547 0.002 1 171 26 26 ASP HB2 H 2.649 0.006 2 172 26 26 ASP HB3 H 2.583 0.009 2 173 26 26 ASP C C 175.815 . 1 174 26 26 ASP CA C 54.574 . 1 175 26 26 ASP N N 120.490 0.107 1 176 27 27 ASP H H 8.196 0.009 1 177 27 27 ASP HA H 4.562 0.003 1 178 27 27 ASP HB2 H 2.623 0.006 1 179 27 27 ASP HB3 H 2.623 0.006 1 180 27 27 ASP C C 175.914 . 1 181 27 27 ASP CA C 54.357 . 1 182 27 27 ASP N N 120.446 0.063 1 183 28 28 ASP H H 8.252 0.005 1 184 28 28 ASP HA H 4.571 0.006 1 185 28 28 ASP HB2 H 2.725 0.02 2 186 28 28 ASP HB3 H 2.696 0.004 2 187 28 28 ASP C C 176.135 . 1 188 28 28 ASP CA C 54.367 . 1 189 28 28 ASP N N 120.858 0.065 1 190 29 29 ASP H H 8.325 0.011 1 191 29 29 ASP HA H 4.534 0.004 1 192 29 29 ASP HB2 H 2.659 0.001 2 193 29 29 ASP HB3 H 2.660 0.002 2 194 29 29 ASP C C 177.242 . 1 195 29 29 ASP CA C 54.376 . 1 196 29 29 ASP N N 121.699 0.064 1 197 30 30 GLY H H 8.516 0.006 1 198 30 30 GLY HA2 H 3.876 0.011 2 199 30 30 GLY HA3 H 3.950 0.014 2 200 30 30 GLY C C 174.933 . 1 201 30 30 GLY CA C 45.760 . 1 202 30 30 GLY N N 109.523 0.076 1 203 31 31 SER H H 8.258 0.012 1 204 31 31 SER HA H 4.362 0.008 1 205 31 31 SER C C 174.974 . 1 206 31 31 SER CA C 58.880 . 1 207 31 31 SER N N 116.131 0.152 1 208 32 32 ARG H H 8.361 0.004 1 209 32 32 ARG HA H 4.341 0.005 1 210 32 32 ARG HB3 H 1.869 0.004 1 211 32 32 ARG HG2 H 1.605 0.013 1 212 32 32 ARG HG3 H 1.605 0.013 1 213 32 32 ARG HD2 H 3.148 . 1 214 32 32 ARG HD3 H 3.148 . 1 215 32 32 ARG C C 176.805 . 1 216 32 32 ARG CA C 56.519 . 1 217 32 32 ARG N N 122.464 0.084 1 218 33 33 GLY H H 8.337 0.007 1 219 33 33 GLY HA2 H 3.924 0.001 2 220 33 33 GLY HA3 H 3.922 0.004 2 221 33 33 GLY C C 174.527 . 1 222 33 33 GLY CA C 45.406 . 1 223 33 33 GLY N N 109.274 0.1 1 224 34 34 GLY H H 8.257 0.011 1 225 34 34 GLY HA2 H 3.922 0.006 1 226 34 34 GLY HA3 H 3.922 0.006 1 227 34 34 GLY C C 173.800 . 1 228 34 34 GLY CA C 45.295 . 1 229 34 34 GLY N N 108.656 0.048 1 230 35 35 ASP H H 8.317 0.008 1 231 35 35 ASP HA H 4.626 0.015 1 232 35 35 ASP HB2 H 2.696 0.023 2 233 35 35 ASP HB3 H 2.622 0.018 2 234 35 35 ASP CA C 54.279 . 1 235 35 35 ASP N N 120.412 0.144 1 236 36 36 CYS H H 8.361 0.006 1 237 36 36 CYS HA H 4.247 0.017 1 238 36 36 CYS HB2 H 2.938 0.02 1 239 36 36 CYS HB3 H 2.938 0.02 1 240 36 36 CYS C C 174.782 . 1 241 36 36 CYS CA C 56.988 . 1 242 36 36 CYS N N 119.193 0.151 1 243 37 37 GLU H H 8.480 0.008 1 244 37 37 GLU HA H 4.218 0.0 1 245 37 37 GLU HB2 H 1.920 0.019 2 246 37 37 GLU HB3 H 2.018 0.011 2 247 37 37 GLU HG2 H 2.234 0.008 1 248 37 37 GLU HG3 H 2.234 0.008 1 249 37 37 GLU C C 175.900 . 1 250 37 37 GLU CA C 58.841 . 1 251 37 37 GLU N N 122.205 0.056 1 252 38 38 GLY H H 8.325 0.013 1 253 38 38 GLY HA2 H 3.910 0.012 2 254 38 38 GLY HA3 H 3.963 0.021 2 255 38 38 GLY C C 176.958 . 1 256 38 38 GLY CA C 44.966 . 1 257 38 38 GLY N N 109.801 0.092 1 258 39 39 CYS H H 8.322 0.013 1 259 39 39 CYS HA H 4.386 0.008 1 260 39 39 CYS HB2 H 2.753 . 1 261 39 39 CYS HB3 H 2.753 . 1 262 39 39 CYS CA C 58.211 . 1 263 39 39 CYS N N 116.468 0.143 1 264 40 40 SER H H 8.665 0.015 1 265 40 40 SER HB3 H 3.905 0.009 1 266 40 40 SER N N 122.846 0.111 1 267 41 41 GLY H H 9.012 0.004 1 268 41 41 GLY HA2 H 3.544 0.005 2 269 41 41 GLY HA3 H 4.346 0.004 2 270 41 41 GLY C C 174.206 . 1 271 41 41 GLY N N 112.627 0.086 1 272 42 42 THR H H 7.628 0.005 1 273 42 42 THR HA H 4.272 0.007 1 274 42 42 THR C C 173.648 . 1 275 42 42 THR CA C 61.166 . 1 276 42 42 THR N N 111.564 0.063 1 277 43 43 ALA H H 8.483 0.005 1 278 43 43 ALA HA H 4.677 0.018 1 279 43 43 ALA HB H 1.412 0.001 1 280 43 43 ALA CA C 52.824 . 1 281 43 43 ALA N N 125.020 0.08 1 282 44 44 CYS H H 8.511 0.011 1 283 44 44 CYS HA H 5.041 0.006 1 284 44 44 CYS HB2 H 3.166 0.009 2 285 44 44 CYS HB3 H 2.925 0.014 2 286 44 44 CYS C C 173.020 . 1 287 44 44 CYS CA C 53.993 . 1 288 44 44 CYS N N 117.480 0.095 1 289 45 45 SER H H 9.486 0.007 1 290 45 45 SER HA H 4.590 0.009 1 291 45 45 SER HB2 H 3.758 0.004 2 292 45 45 SER HB3 H 3.989 0.008 2 293 45 45 SER C C 173.954 . 1 294 45 45 SER CA C 57.503 . 1 295 45 45 SER N N 111.459 0.064 1 296 46 46 SER H H 7.707 0.006 1 297 46 46 SER HA H 4.802 0.007 1 298 46 46 SER HB2 H 4.128 0.011 2 299 46 46 SER HB3 H 4.131 0.008 2 300 46 46 SER C C 174.300 . 1 301 46 46 SER CA C 57.032 . 1 302 46 46 SER N N 115.351 0.039 1 303 47 47 ASP H H 9.103 0.01 1 304 47 47 ASP HA H 4.113 0.01 1 305 47 47 ASP HB2 H 3.158 0.005 2 306 47 47 ASP HB3 H 2.642 0.007 2 307 47 47 ASP C C 178.600 . 1 308 47 47 ASP CA C 58.211 . 1 309 47 47 ASP N N 122.548 0.043 1 310 48 48 ALA H H 8.646 0.008 1 311 48 48 ALA HA H 3.898 0.007 1 312 48 48 ALA HB H 1.405 0.005 1 313 48 48 ALA C C 180.474 . 1 314 48 48 ALA CA C 55.713 . 1 315 48 48 ALA N N 122.117 0.042 1 316 49 49 GLN H H 7.543 0.005 1 317 49 49 GLN HA H 4.011 0.006 1 318 49 49 GLN HB2 H 1.853 . 2 319 49 49 GLN HB3 H 2.002 . 2 320 49 49 GLN HG2 H 2.413 0.014 2 321 49 49 GLN HG3 H 2.264 0.016 2 322 49 49 GLN HE21 H 6.908 0.007 1 323 49 49 GLN HE22 H 7.435 0.004 1 324 49 49 GLN C C 178.600 . 1 325 49 49 GLN CA C 58.206 . 1 326 49 49 GLN N N 117.861 0.05 1 327 49 49 GLN NE2 N 111.505 0.069 1 328 50 50 CYS H H 6.934 0.004 1 329 50 50 CYS HA H 4.316 0.005 1 330 50 50 CYS HB2 H 2.628 0.025 2 331 50 50 CYS HB3 H 2.455 0.007 2 332 50 50 CYS C C 177.770 . 1 333 50 50 CYS CA C 56.993 . 1 334 50 50 CYS N N 114.999 0.046 1 335 51 51 ARG H H 8.720 0.006 1 336 51 51 ARG HA H 4.648 0.003 1 337 51 51 ARG HB2 H 1.742 0.002 2 338 51 51 ARG HB3 H 1.873 0.005 2 339 51 51 ARG HG2 H 1.602 0.014 2 340 51 51 ARG HG3 H 1.601 0.013 2 341 51 51 ARG HD2 H 3.205 0.018 2 342 51 51 ARG HD3 H 3.009 0.011 2 343 51 51 ARG C C 180.400 . 1 344 51 51 ARG CA C 59.093 . 1 345 51 51 ARG N N 124.138 0.039 1 346 52 52 ALA H H 7.746 0.007 1 347 52 52 ALA HA H 4.198 0.008 1 348 52 52 ALA HB H 1.504 0.009 1 349 52 52 ALA C C 178.100 . 1 350 52 52 ALA CA C 54.161 . 1 351 52 52 ALA N N 121.893 0.041 1 352 53 53 ARG H H 7.064 0.01 1 353 53 53 ARG HA H 4.470 0.017 1 354 53 53 ARG HB2 H 1.900 0.004 2 355 53 53 ARG HB3 H 1.750 0.004 2 356 53 53 ARG HD2 H 3.197 0.015 2 357 53 53 ARG HD3 H 3.197 0.015 2 358 53 53 ARG C C 175.485 . 1 359 53 53 ARG CA C 55.300 . 1 360 53 53 ARG N N 113.573 0.073 1 361 54 54 GLY H H 7.647 0.005 1 362 54 54 GLY HA2 H 3.701 0.008 2 363 54 54 GLY HA3 H 4.286 0.006 2 364 54 54 GLY C C 174.000 . 1 365 54 54 GLY CA C 45.293 . 1 366 54 54 GLY N N 105.363 0.067 1 367 55 55 CYS H H 8.213 0.007 1 368 55 55 CYS HA H 5.003 0.007 1 369 55 55 CYS HB2 H 2.844 0.006 2 370 55 55 CYS HB3 H 2.719 0.011 2 371 55 55 CYS CA C 58.666 . 1 372 55 55 CYS N N 122.984 0.041 1 373 56 56 ASP H H 8.518 0.006 1 374 56 56 ASP HA H 4.771 0.023 1 375 56 56 ASP HB2 H 2.649 0.007 2 376 56 56 ASP HB3 H 2.484 0.004 2 377 56 56 ASP C C 176.394 . 1 378 56 56 ASP CA C 57.057 . 1 379 56 56 ASP N N 117.360 0.12 1 380 57 57 GLY H H 7.293 0.006 1 381 57 57 GLY HA2 H 3.864 0.01 2 382 57 57 GLY HA3 H 3.850 0.014 2 383 57 57 GLY CA C 44.856 . 1 384 57 57 GLY N N 101.847 0.059 1 385 58 58 CYS H H 9.609 0.007 1 386 58 58 CYS HA H 5.052 0.002 1 387 58 58 CYS HB2 H 2.940 0.009 2 388 58 58 CYS HB3 H 2.653 0.005 2 389 58 58 CYS C C 174.183 . 1 390 58 58 CYS CA C 54.368 . 1 391 58 58 CYS N N 122.536 0.034 1 392 59 59 SER H H 9.169 0.006 1 393 59 59 SER HA H 4.611 0.014 1 394 59 59 SER HB2 H 3.616 . 1 395 59 59 SER HB3 H 3.616 . 1 396 59 59 SER C C 176.585 . 1 397 59 59 SER CA C 57.883 . 1 398 59 59 SER N N 124.696 0.047 1 399 60 60 THR H H 8.916 0.007 1 400 60 60 THR HA H 4.088 0.004 1 401 60 60 THR HB H 4.761 0.02 1 402 60 60 THR HG2 H 1.325 0.001 1 403 60 60 THR C C 175.888 . 1 404 60 60 THR CA C 64.730 . 1 405 60 60 THR N N 114.676 0.073 1 406 61 61 SER H H 7.949 0.005 1 407 61 61 SER HA H 4.533 0.013 1 408 61 61 SER HB2 H 3.880 0.001 2 409 61 61 SER HB3 H 3.881 0.002 2 410 61 61 SER C C 174.451 . 1 411 61 61 SER CA C 58.290 . 1 412 61 61 SER N N 114.883 0.051 1 413 62 62 GLY H H 8.180 0.007 1 414 62 62 GLY HA2 H 3.800 0.005 2 415 62 62 GLY HA3 H 4.095 0.017 2 416 62 62 GLY C C 175.318 . 1 417 62 62 GLY CA C 46.779 . 1 418 62 62 GLY N N 110.688 0.046 1 419 63 63 VAL H H 7.137 0.006 1 420 63 63 VAL HA H 5.370 0.004 1 421 63 63 VAL HB H 1.644 0.007 1 422 63 63 VAL HG1 H 0.643 0.022 2 423 63 63 VAL HG2 H 0.639 0.02 2 424 63 63 VAL C C 176.969 . 1 425 63 63 VAL CA C 58.505 . 1 426 63 63 VAL N N 110.745 0.043 1 427 64 64 CYS H H 9.169 0.007 1 428 64 64 CYS HA H 5.373 0.004 1 429 64 64 CYS HB2 H 2.689 0.006 2 430 64 64 CYS HB3 H 3.216 0.011 2 431 64 64 CYS C C 175.824 . 1 432 64 64 CYS CA C 54.097 . 1 433 64 64 CYS N N 120.059 0.043 1 434 65 65 VAL H H 8.822 0.006 1 435 65 65 VAL HA H 4.653 0.004 1 436 65 65 VAL HB H 2.051 0.001 1 437 65 65 VAL HG1 H 0.725 0.015 2 438 65 65 VAL HG2 H 0.874 0.008 2 439 65 65 VAL C C 174.702 . 1 440 65 65 VAL CA C 59.852 . 1 441 65 65 VAL N N 116.426 0.049 1 442 66 66 LEU H H 8.626 0.005 1 443 66 66 LEU HA H 4.669 0.001 1 444 66 66 LEU HB3 H 1.601 0.004 1 445 66 66 LEU CA C 54.269 . 1 446 66 66 LEU N N 125.415 0.082 1 447 67 67 SER H H 9.624 0.012 1 448 67 67 SER HA H 4.410 0.013 1 449 67 67 SER HB2 H 3.718 0.003 2 450 67 67 SER HB3 H 3.845 0.007 2 451 67 67 SER C C 176.529 . 1 452 67 67 SER CA C 58.597 . 1 453 67 67 SER N N 120.617 0.054 1 454 68 68 SER H H 8.488 0.014 1 455 68 68 SER HA H 4.634 0.003 1 456 68 68 SER HB3 H 4.301 0.002 1 457 68 68 SER C C 174.519 . 1 458 68 68 SER N N 118.712 0.083 1 459 69 69 LEU H H 8.006 0.008 1 460 69 69 LEU HA H 4.192 0.004 1 461 69 69 LEU HB2 H 1.400 . 2 462 69 69 LEU HB3 H 1.402 0.002 2 463 69 69 LEU CA C 55.419 . 1 464 69 69 LEU N N 122.223 0.083 1 stop_ save_