data_15779 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C and 15N assignments for ginkbilobin-2 with C-terminal His6-tag ; _BMRB_accession_number 15779 _BMRB_flat_file_name bmr15779.str _Entry_type original _Submission_date 2008-05-20 _Accession_date 2008-05-20 _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 Miyakawa Takuya . . 2 Sawano Yoriko . . 3 Hatano Ken-ichi . . 4 Tanokura Masaru . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 135 "13C chemical shifts" 390 "15N chemical shifts" 120 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-10-14 original author . stop_ _Original_release_date 2009-10-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Crystal structure of ginkbilobin-2 with homology to the extracellular domain of plant cysteine-rich receptor-like kinases' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19603485 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Miyakawa Takuya . . 2 Miyazono Ken-ichi . . 3 Sawano Yoriko . . 4 Hatano Ken-ichi . . 5 Tanokura Masaru . . stop_ _Journal_abbreviation Proteins _Journal_name_full Proteins _Journal_volume 77 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 247 _Page_last 251 _Year 2009 _Details . loop_ _Keyword 'antifungal protein' 'cysteine-rich receptor-like kinase' DUF26 'Ginkgo biloba' lectin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ginkbilobin2 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ginkbilobin-2 $ginkbilobin-2 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_ginkbilobin-2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ginkbilobin-2 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 117 _Mol_residue_sequence ; MANTAFVSSACNTQKIPSGS PFNRNLRAMLADLRQNTAFS GYDYKTSRAGSGGAPTAYGR ATCKQSISQSDCTACLSNLV NRIFSICNNAIGARVQLVDC FIQYEQRSFLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 ASN 4 THR 5 ALA 6 PHE 7 VAL 8 SER 9 SER 10 ALA 11 CYS 12 ASN 13 THR 14 GLN 15 LYS 16 ILE 17 PRO 18 SER 19 GLY 20 SER 21 PRO 22 PHE 23 ASN 24 ARG 25 ASN 26 LEU 27 ARG 28 ALA 29 MET 30 LEU 31 ALA 32 ASP 33 LEU 34 ARG 35 GLN 36 ASN 37 THR 38 ALA 39 PHE 40 SER 41 GLY 42 TYR 43 ASP 44 TYR 45 LYS 46 THR 47 SER 48 ARG 49 ALA 50 GLY 51 SER 52 GLY 53 GLY 54 ALA 55 PRO 56 THR 57 ALA 58 TYR 59 GLY 60 ARG 61 ALA 62 THR 63 CYS 64 LYS 65 GLN 66 SER 67 ILE 68 SER 69 GLN 70 SER 71 ASP 72 CYS 73 THR 74 ALA 75 CYS 76 LEU 77 SER 78 ASN 79 LEU 80 VAL 81 ASN 82 ARG 83 ILE 84 PHE 85 SER 86 ILE 87 CYS 88 ASN 89 ASN 90 ALA 91 ILE 92 GLY 93 ALA 94 ARG 95 VAL 96 GLN 97 LEU 98 VAL 99 ASP 100 CYS 101 PHE 102 ILE 103 GLN 104 TYR 105 GLU 106 GLN 107 ARG 108 SER 109 PHE 110 LEU 111 GLU 112 HIS 113 HIS 114 HIS 115 HIS 116 HIS 117 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 3A2E "Crystal Structure Of Ginkbilobin-2, The Novel Antifungal Protein From Ginkgo Biloba Seeds" 92.31 108 100.00 100.00 7.06e-72 PDB 4XRE "Crystal Structure Of Gnk2 Complexed With Mannose" 93.16 109 100.00 100.00 5.55e-73 GB ABF55255 "ginkbilobin-2 precursor [Ginkgo biloba]" 92.31 134 100.00 100.00 1.05e-72 GB ACP27608 "antimicrobial protein Gnk2-1 [Ginkgo biloba]" 92.31 134 98.15 99.07 3.06e-71 GB ACZ57929 "antimicrobial protein precursor [Ginkgo biloba]" 92.31 134 100.00 100.00 1.05e-72 SP A4ZDL6 "RecName: Full=Antifungal protein ginkbilobin-2; Flags: Precursor" 92.31 134 100.00 100.00 1.05e-72 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ginkbilobin-2 ginkgo 3311 Eukaryota Viridiplantae Ginkgo biloba 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 $ginkbilobin-2 'recombinant technology' . Escherichia coli . pET26b 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 $ginkbilobin-2 0.95 mM '[U-99% 13C; U-99% 15N]' H2O 92 % 'natural abundance' D2O 8 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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' 0 . M pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.7730 internal indirect . . . 0.251449530 water H 1 protons ppm 4.7730 internal direct . . . 1.000000000 water N 15 protons ppm 4.7730 internal 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 CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCACB' 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 ginkbilobin-2 _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 1 2 ALA H H 8.937 0.001 1 2 1 2 ALA C C 175.748 0.000 1 3 1 2 ALA CA C 51.413 0.000 1 4 1 2 ALA CB C 20.248 0.000 1 5 1 2 ALA N N 128.097 0.009 1 6 2 3 ASN H H 10.406 0.002 1 7 2 3 ASN HD21 H 7.812 0.000 2 8 2 3 ASN HD22 H 7.046 0.000 2 9 2 3 ASN C C 175.014 0.000 1 10 2 3 ASN CA C 52.396 0.096 1 11 2 3 ASN CB C 37.236 0.034 1 12 2 3 ASN N N 124.945 0.005 1 13 2 3 ASN ND2 N 111.282 0.010 1 14 3 4 THR H H 7.928 0.001 1 15 3 4 THR C C 173.921 0.000 1 16 3 4 THR CA C 59.817 0.041 1 17 3 4 THR CB C 67.235 0.048 1 18 3 4 THR CG2 C 22.001 0.000 1 19 3 4 THR N N 112.254 0.009 1 20 4 5 ALA H H 8.094 0.001 1 21 4 5 ALA C C 177.173 0.000 1 22 4 5 ALA CA C 53.032 0.023 1 23 4 5 ALA CB C 18.357 0.047 1 24 4 5 ALA N N 124.573 0.014 1 25 5 6 PHE H H 8.604 0.004 1 26 5 6 PHE C C 175.196 0.000 1 27 5 6 PHE CA C 60.093 0.008 1 28 5 6 PHE CB C 40.514 0.033 1 29 5 6 PHE N N 120.902 0.017 1 30 6 7 VAL H H 7.953 0.002 1 31 6 7 VAL C C 174.878 0.000 1 32 6 7 VAL CA C 64.216 0.057 1 33 6 7 VAL CB C 33.224 0.058 1 34 6 7 VAL CG1 C 20.433 0.000 2 35 6 7 VAL N N 127.025 0.007 1 36 7 8 SER H H 7.593 0.001 1 37 7 8 SER C C 171.722 0.000 1 38 7 8 SER CA C 58.315 0.012 1 39 7 8 SER CB C 64.990 0.071 1 40 7 8 SER N N 110.513 0.019 1 41 8 9 SER H H 8.752 0.001 1 42 8 9 SER C C 172.997 0.000 1 43 8 9 SER CA C 56.926 0.009 1 44 8 9 SER CB C 68.006 0.059 1 45 8 9 SER N N 112.150 0.009 1 46 9 10 ALA H H 8.739 0.001 1 47 9 10 ALA C C 176.469 0.000 1 48 9 10 ALA CA C 52.189 0.000 1 49 9 10 ALA CB C 21.045 0.075 1 50 9 10 ALA N N 122.882 0.002 1 51 10 11 CYS H H 9.055 0.003 1 52 10 11 CYS C C 174.089 0.000 1 53 10 11 CYS CA C 51.270 0.008 1 54 10 11 CYS CB C 38.508 0.020 1 55 10 11 CYS N N 122.449 0.015 1 56 11 12 ASN H H 8.357 0.003 1 57 11 12 ASN HD21 H 8.339 0.005 2 58 11 12 ASN HD22 H 7.043 0.000 2 59 11 12 ASN C C 175.142 0.000 1 60 11 12 ASN CA C 54.898 0.001 1 61 11 12 ASN CB C 39.415 0.005 1 62 11 12 ASN N N 125.730 0.004 1 63 11 12 ASN ND2 N 114.893 0.007 1 64 12 13 THR H H 8.511 0.001 1 65 12 13 THR C C 175.527 0.000 1 66 12 13 THR CA C 63.954 0.073 1 67 12 13 THR CB C 69.541 0.047 1 68 12 13 THR CG2 C 22.623 0.000 1 69 12 13 THR N N 118.200 0.020 1 70 13 14 GLN H H 9.279 0.001 1 71 13 14 GLN HE21 H 7.665 0.006 2 72 13 14 GLN HE22 H 6.923 0.001 2 73 13 14 GLN C C 175.352 0.000 1 74 13 14 GLN CA C 56.119 0.034 1 75 13 14 GLN CB C 28.971 0.041 1 76 13 14 GLN CG C 34.224 0.000 1 77 13 14 GLN N N 122.935 0.000 1 78 13 14 GLN NE2 N 112.677 0.005 1 79 14 15 LYS H H 8.736 0.001 1 80 14 15 LYS C C 177.168 0.000 1 81 14 15 LYS CA C 54.288 0.000 1 82 14 15 LYS CB C 33.755 0.168 1 83 14 15 LYS CE C 43.249 0.000 1 84 14 15 LYS CG C 25.113 0.000 1 85 14 15 LYS N N 122.886 0.018 1 86 15 16 ILE H H 9.186 0.003 1 87 15 16 ILE CA C 60.156 0.000 1 88 15 16 ILE CB C 40.203 0.018 1 89 15 16 ILE N N 124.776 0.012 1 90 16 17 PRO C C 178.006 0.000 1 91 16 17 PRO CA C 62.964 0.000 1 92 16 17 PRO CB C 32.368 0.091 1 93 16 17 PRO CD C 51.287 0.000 1 94 16 17 PRO CG C 27.971 0.000 1 95 17 18 SER H H 8.924 0.003 1 96 17 18 SER C C 176.316 0.000 1 97 17 18 SER CA C 60.664 0.014 1 98 17 18 SER CB C 62.260 0.000 1 99 17 18 SER N N 120.003 0.034 1 100 18 19 GLY H H 8.861 0.002 1 101 18 19 GLY C C 174.757 0.000 1 102 18 19 GLY CA C 44.948 0.000 1 103 18 19 GLY N N 111.468 0.041 1 104 19 20 SER H H 7.534 0.002 1 105 19 20 SER CA C 56.313 0.000 1 106 19 20 SER CB C 64.667 0.000 1 107 19 20 SER N N 113.917 0.005 1 108 20 21 PRO C C 177.921 0.000 1 109 20 21 PRO CA C 64.506 0.026 1 110 20 21 PRO CB C 32.069 0.000 1 111 20 21 PRO CD C 52.125 0.000 1 112 20 21 PRO CG C 27.512 0.000 1 113 21 22 PHE H H 8.607 0.002 1 114 21 22 PHE C C 175.354 0.000 1 115 21 22 PHE CA C 58.591 0.040 1 116 21 22 PHE CB C 39.963 0.037 1 117 21 22 PHE N N 119.514 0.014 1 118 22 23 ASN H H 7.432 0.005 1 119 22 23 ASN HD21 H 7.697 0.001 2 120 22 23 ASN HD22 H 6.981 0.001 2 121 22 23 ASN C C 177.185 0.000 1 122 22 23 ASN CA C 57.828 0.050 1 123 22 23 ASN CB C 39.590 0.101 1 124 22 23 ASN N N 111.303 0.018 1 125 22 23 ASN ND2 N 115.494 0.019 1 126 23 24 ARG H H 7.554 0.003 1 127 23 24 ARG C C 178.817 0.000 1 128 23 24 ARG CA C 59.594 0.079 1 129 23 24 ARG CB C 30.205 0.006 1 130 23 24 ARG CD C 43.346 0.000 1 131 23 24 ARG CG C 27.430 0.000 1 132 23 24 ARG N N 116.452 0.014 1 133 24 25 ASN H H 8.354 0.002 1 134 24 25 ASN HD21 H 7.416 0.004 2 135 24 25 ASN HD22 H 6.850 0.003 2 136 24 25 ASN C C 177.338 0.000 1 137 24 25 ASN CA C 56.783 0.066 1 138 24 25 ASN CB C 36.329 0.054 1 139 24 25 ASN N N 115.842 0.016 1 140 24 25 ASN ND2 N 113.653 0.028 1 141 25 26 LEU H H 8.045 0.001 1 142 25 26 LEU C C 178.089 0.000 1 143 25 26 LEU CA C 58.662 0.037 1 144 25 26 LEU CB C 40.528 0.003 1 145 25 26 LEU CD1 C 26.942 0.000 2 146 25 26 LEU CD2 C 21.994 0.000 2 147 25 26 LEU N N 121.174 0.008 1 148 26 27 ARG H H 7.107 0.002 1 149 26 27 ARG C C 178.861 0.000 1 150 26 27 ARG CA C 60.840 0.056 1 151 26 27 ARG CB C 29.291 0.016 1 152 26 27 ARG CD C 42.637 0.000 1 153 26 27 ARG CG C 30.038 0.000 1 154 26 27 ARG N N 116.256 0.015 1 155 27 28 ALA H H 7.620 0.002 1 156 27 28 ALA C C 179.455 0.000 1 157 27 28 ALA CA C 54.969 0.025 1 158 27 28 ALA CB C 18.036 0.059 1 159 27 28 ALA N N 122.427 0.014 1 160 28 29 MET H H 8.006 0.002 1 161 28 29 MET C C 178.297 0.000 1 162 28 29 MET CA C 60.049 0.062 1 163 28 29 MET CB C 29.879 0.039 1 164 28 29 MET CG C 32.316 0.000 1 165 28 29 MET N N 121.115 0.006 1 166 29 30 LEU H H 8.495 0.001 1 167 29 30 LEU C C 178.460 0.000 1 168 29 30 LEU CA C 58.532 0.122 1 169 29 30 LEU CB C 41.273 0.091 1 170 29 30 LEU CD1 C 23.265 0.000 2 171 29 30 LEU CD2 C 27.363 0.000 2 172 29 30 LEU N N 119.287 0.025 1 173 30 31 ALA H H 7.767 0.003 1 174 30 31 ALA C C 179.448 0.000 1 175 30 31 ALA CA C 55.265 0.008 1 176 30 31 ALA CB C 17.863 0.072 1 177 30 31 ALA N N 120.322 0.004 1 178 31 32 ASP H H 7.392 0.001 1 179 31 32 ASP C C 178.674 0.000 1 180 31 32 ASP CA C 57.462 0.017 1 181 31 32 ASP CB C 41.031 0.013 1 182 31 32 ASP N N 120.344 0.003 1 183 32 33 LEU H H 8.250 0.003 1 184 32 33 LEU C C 180.891 0.000 1 185 32 33 LEU CA C 58.822 0.086 1 186 32 33 LEU CB C 41.380 0.032 1 187 32 33 LEU CD1 C 27.449 0.000 2 188 32 33 LEU CD2 C 23.493 0.000 2 189 32 33 LEU N N 116.775 0.011 1 190 33 34 ARG H H 8.436 0.002 1 191 33 34 ARG C C 176.331 0.000 1 192 33 34 ARG CA C 59.574 0.077 1 193 33 34 ARG CB C 29.716 0.033 1 194 33 34 ARG CG C 25.928 0.000 1 195 33 34 ARG N N 119.010 0.040 1 196 34 35 GLN H H 7.934 0.001 1 197 34 35 GLN HE21 H 7.389 0.002 2 198 34 35 GLN HE22 H 6.835 0.005 2 199 34 35 GLN C C 178.077 0.000 1 200 34 35 GLN CA C 58.234 0.035 1 201 34 35 GLN CB C 29.971 0.015 1 202 34 35 GLN CG C 33.866 0.000 1 203 34 35 GLN N N 115.372 0.005 1 204 34 35 GLN NE2 N 111.505 0.012 1 205 35 36 ASN H H 7.909 0.001 1 206 35 36 ASN HD21 H 7.574 0.002 2 207 35 36 ASN HD22 H 7.079 0.004 2 208 35 36 ASN C C 178.293 0.000 1 209 35 36 ASN CA C 55.157 0.025 1 210 35 36 ASN CB C 40.227 0.002 1 211 35 36 ASN N N 110.584 0.011 1 212 35 36 ASN ND2 N 116.210 0.012 1 213 36 37 THR H H 7.482 0.004 1 214 36 37 THR C C 176.892 0.000 1 215 36 37 THR CA C 69.873 0.011 1 216 36 37 THR CB C 67.239 0.061 1 217 36 37 THR CG2 C 21.194 0.000 1 218 36 37 THR N N 122.536 0.013 1 219 37 38 ALA H H 9.149 0.001 1 220 37 38 ALA C C 177.189 0.000 1 221 37 38 ALA CA C 53.666 0.032 1 222 37 38 ALA CB C 18.879 0.067 1 223 37 38 ALA N N 121.433 0.017 1 224 38 39 PHE H H 7.054 0.001 1 225 38 39 PHE C C 175.687 0.000 1 226 38 39 PHE CA C 57.472 0.022 1 227 38 39 PHE CB C 39.726 0.015 1 228 38 39 PHE N N 114.479 0.009 1 229 39 40 SER H H 7.529 0.002 1 230 39 40 SER C C 175.440 0.000 1 231 39 40 SER CA C 56.486 0.046 1 232 39 40 SER CB C 63.766 0.025 1 233 39 40 SER N N 116.975 0.013 1 234 40 41 GLY H H 8.714 0.004 1 235 40 41 GLY C C 174.137 0.000 1 236 40 41 GLY CA C 46.171 0.044 1 237 40 41 GLY N N 108.266 0.008 1 238 41 42 TYR H H 7.913 0.001 1 239 41 42 TYR C C 173.321 0.000 1 240 41 42 TYR CA C 59.687 0.000 1 241 41 42 TYR CB C 32.145 0.022 1 242 41 42 TYR N N 110.778 0.006 1 243 42 43 ASP H H 6.941 0.002 1 244 42 43 ASP C C 174.493 0.000 1 245 42 43 ASP CA C 55.102 0.036 1 246 42 43 ASP CB C 40.311 0.017 1 247 42 43 ASP N N 116.809 0.008 1 248 43 44 TYR H H 9.294 0.004 1 249 43 44 TYR C C 171.897 0.000 1 250 43 44 TYR CA C 56.786 0.022 1 251 43 44 TYR CB C 43.491 0.018 1 252 43 44 TYR N N 127.861 0.008 1 253 44 45 LYS H H 7.603 0.003 1 254 44 45 LYS C C 174.049 0.000 1 255 44 45 LYS CA C 54.019 0.017 1 256 44 45 LYS CB C 35.084 0.027 1 257 44 45 LYS CD C 29.886 0.000 1 258 44 45 LYS CE C 42.076 0.000 1 259 44 45 LYS CG C 24.230 0.000 1 260 44 45 LYS N N 125.009 0.023 1 261 45 46 THR H H 8.064 0.003 1 262 45 46 THR C C 171.310 0.000 1 263 45 46 THR CA C 60.347 0.095 1 264 45 46 THR CB C 68.350 0.056 1 265 45 46 THR CG2 C 19.649 0.000 1 266 45 46 THR N N 112.026 0.041 1 267 46 47 SER H H 8.220 0.001 1 268 46 47 SER C C 174.349 0.000 1 269 46 47 SER CA C 56.745 0.041 1 270 46 47 SER CB C 67.233 0.021 1 271 46 47 SER N N 113.691 0.016 1 272 47 48 ARG H H 8.621 0.001 1 273 47 48 ARG C C 175.391 0.000 1 274 47 48 ARG CA C 54.628 0.035 1 275 47 48 ARG CB C 34.686 0.040 1 276 47 48 ARG CD C 42.356 0.000 1 277 47 48 ARG CG C 26.668 0.000 1 278 47 48 ARG N N 118.633 0.024 1 279 48 49 ALA H H 9.032 0.003 1 280 48 49 ALA C C 177.000 0.000 1 281 48 49 ALA CA C 52.298 0.028 1 282 48 49 ALA CB C 19.513 0.000 1 283 48 49 ALA N N 132.195 0.012 1 284 49 50 GLY H H 8.451 0.001 1 285 49 50 GLY C C 173.228 0.000 1 286 49 50 GLY CA C 44.311 0.008 1 287 49 50 GLY N N 108.957 0.010 1 288 50 51 SER H H 8.290 0.001 1 289 50 51 SER C C 175.529 0.000 1 290 50 51 SER CA C 57.296 0.039 1 291 50 51 SER CB C 64.887 0.024 1 292 50 51 SER N N 115.680 0.005 1 293 51 52 GLY H H 8.898 0.002 1 294 51 52 GLY C C 175.377 0.000 1 295 51 52 GLY CA C 47.231 0.018 1 296 51 52 GLY N N 109.341 0.049 1 297 52 53 GLY H H 8.534 0.001 1 298 52 53 GLY C C 174.437 0.000 1 299 52 53 GLY CA C 44.690 0.030 1 300 52 53 GLY N N 107.446 0.006 1 301 53 54 ALA H H 7.510 0.001 1 302 53 54 ALA CA C 50.000 0.000 1 303 53 54 ALA CB C 18.624 0.000 1 304 53 54 ALA N N 123.905 0.003 1 305 54 55 PRO C C 175.522 0.000 1 306 54 55 PRO CA C 62.321 0.000 1 307 54 55 PRO CB C 32.236 0.000 1 308 54 55 PRO CD C 50.860 0.000 1 309 54 55 PRO CG C 27.186 0.000 1 310 55 56 THR H H 8.597 0.003 1 311 55 56 THR C C 171.517 0.000 1 312 55 56 THR CA C 63.547 0.000 1 313 55 56 THR CB C 70.139 0.000 1 314 55 56 THR CG2 C 21.767 0.000 1 315 55 56 THR N N 118.773 0.008 1 316 56 57 ALA H H 7.720 0.003 1 317 56 57 ALA C C 174.985 0.000 1 318 56 57 ALA CA C 49.896 0.032 1 319 56 57 ALA CB C 20.820 0.089 1 320 56 57 ALA N N 125.009 0.017 1 321 57 58 TYR H H 9.125 0.004 1 322 57 58 TYR C C 175.634 0.000 1 323 57 58 TYR CA C 57.073 0.024 1 324 57 58 TYR CB C 39.601 0.050 1 325 57 58 TYR N N 123.426 0.002 1 326 58 59 GLY H H 8.816 0.001 1 327 58 59 GLY C C 171.811 0.000 1 328 58 59 GLY CA C 45.903 0.040 1 329 58 59 GLY N N 109.829 0.014 1 330 59 60 ARG H H 9.107 0.001 1 331 59 60 ARG C C 172.792 0.000 1 332 59 60 ARG CA C 54.914 0.070 1 333 59 60 ARG CB C 35.225 0.080 1 334 59 60 ARG CD C 44.300 0.000 1 335 59 60 ARG CG C 27.815 0.000 1 336 59 60 ARG N N 121.145 0.005 1 337 60 61 ALA H H 9.448 0.001 1 338 60 61 ALA C C 175.991 0.000 1 339 60 61 ALA CA C 50.087 0.011 1 340 60 61 ALA CB C 25.389 0.040 1 341 60 61 ALA N N 127.549 0.004 1 342 61 62 THR H H 9.002 0.003 1 343 61 62 THR C C 173.805 0.000 1 344 61 62 THR CA C 59.134 0.020 1 345 61 62 THR CB C 73.004 0.000 1 346 61 62 THR CG2 C 22.189 0.000 1 347 61 62 THR N N 108.224 0.006 1 348 62 63 CYS H H 8.087 0.001 1 349 62 63 CYS C C 173.132 0.000 1 350 62 63 CYS CA C 52.815 0.031 1 351 62 63 CYS CB C 48.926 0.022 1 352 62 63 CYS N N 115.437 0.004 1 353 63 64 LYS H H 8.003 0.003 1 354 63 64 LYS C C 177.400 0.000 1 355 63 64 LYS CA C 57.331 0.064 1 356 63 64 LYS CB C 32.940 0.008 1 357 63 64 LYS CD C 29.335 0.000 1 358 63 64 LYS CE C 42.147 0.000 1 359 63 64 LYS CG C 25.084 0.000 1 360 63 64 LYS N N 123.736 0.010 1 361 64 65 GLN H H 8.644 0.002 1 362 64 65 GLN HE21 H 7.558 0.002 2 363 64 65 GLN HE22 H 6.714 0.004 2 364 64 65 GLN C C 176.152 0.000 1 365 64 65 GLN CA C 59.465 0.044 1 366 64 65 GLN CB C 28.618 0.002 1 367 64 65 GLN CG C 34.013 0.000 1 368 64 65 GLN N N 123.199 0.015 1 369 64 65 GLN NE2 N 111.887 0.010 1 370 65 66 SER H H 7.472 0.003 1 371 65 66 SER C C 175.189 0.000 1 372 65 66 SER CA C 58.517 0.014 1 373 65 66 SER CB C 63.071 0.054 1 374 65 66 SER N N 108.050 0.013 1 375 66 67 ILE H H 7.388 0.001 1 376 66 67 ILE C C 176.674 0.000 1 377 66 67 ILE CA C 61.026 0.075 1 378 66 67 ILE CB C 38.705 0.044 1 379 66 67 ILE CD1 C 13.963 0.000 1 380 66 67 ILE CG1 C 22.622 0.000 1 381 66 67 ILE CG2 C 17.059 0.000 1 382 66 67 ILE N N 116.163 0.019 1 383 67 68 SER H H 9.394 0.001 1 384 67 68 SER C C 174.646 0.000 1 385 67 68 SER CA C 57.478 0.032 1 386 67 68 SER CB C 64.893 0.042 1 387 67 68 SER N N 120.814 0.016 1 388 68 69 GLN H H 9.099 0.001 1 389 68 69 GLN HE21 H 7.110 0.000 2 390 68 69 GLN HE22 H 7.030 0.001 2 391 68 69 GLN C C 178.801 0.000 1 392 68 69 GLN CA C 60.294 0.010 1 393 68 69 GLN CB C 28.626 0.059 1 394 68 69 GLN CG C 35.095 0.000 1 395 68 69 GLN N N 121.763 0.013 1 396 68 69 GLN NE2 N 112.421 0.016 1 397 69 70 SER H H 8.541 0.003 1 398 69 70 SER C C 177.416 0.000 1 399 69 70 SER CA C 60.909 0.000 1 400 69 70 SER CB C 62.123 0.000 1 401 69 70 SER N N 113.204 0.016 1 402 70 71 ASP H H 7.950 0.004 1 403 70 71 ASP C C 177.777 0.000 1 404 70 71 ASP CA C 57.233 0.042 1 405 70 71 ASP CB C 39.328 0.024 1 406 70 71 ASP N N 124.931 0.009 1 407 71 72 CYS H H 8.566 0.001 1 408 71 72 CYS C C 175.246 0.000 1 409 71 72 CYS CA C 57.648 0.000 1 410 71 72 CYS CB C 34.129 0.021 1 411 71 72 CYS N N 120.660 0.045 1 412 72 73 THR H H 8.237 0.002 1 413 72 73 THR C C 177.166 0.000 1 414 72 73 THR CA C 66.311 0.062 1 415 72 73 THR CB C 68.187 0.005 1 416 72 73 THR CG2 C 22.447 0.000 1 417 72 73 THR N N 116.785 0.008 1 418 73 74 ALA H H 8.579 0.001 1 419 73 74 ALA C C 180.617 0.000 1 420 73 74 ALA CA C 55.920 0.031 1 421 73 74 ALA CB C 18.674 0.079 1 422 73 74 ALA N N 125.196 0.008 1 423 74 75 CYS H H 8.678 0.001 1 424 74 75 CYS C C 176.187 0.000 1 425 74 75 CYS CA C 60.862 0.034 1 426 74 75 CYS CB C 38.265 0.039 1 427 74 75 CYS N N 121.590 0.007 1 428 75 76 LEU H H 8.489 0.001 1 429 75 76 LEU C C 178.968 0.000 1 430 75 76 LEU CA C 57.829 0.045 1 431 75 76 LEU CB C 42.483 0.040 1 432 75 76 LEU CD1 C 24.567 0.000 2 433 75 76 LEU CG C 26.908 0.000 1 434 75 76 LEU N N 119.555 0.033 1 435 76 77 SER H H 8.776 0.004 1 436 76 77 SER C C 175.947 0.000 1 437 76 77 SER CA C 62.625 0.000 1 438 76 77 SER N N 115.717 0.015 1 439 77 78 ASN H H 7.650 0.003 1 440 77 78 ASN HD21 H 7.639 0.002 2 441 77 78 ASN HD22 H 6.877 0.002 2 442 77 78 ASN C C 177.095 0.000 1 443 77 78 ASN CA C 57.176 0.000 1 444 77 78 ASN CB C 39.978 0.045 1 445 77 78 ASN N N 121.224 0.024 1 446 77 78 ASN ND2 N 110.828 0.031 1 447 78 79 LEU H H 8.571 0.001 1 448 78 79 LEU C C 179.667 0.000 1 449 78 79 LEU CA C 59.548 0.050 1 450 78 79 LEU CB C 41.386 0.032 1 451 78 79 LEU CD1 C 23.444 0.000 2 452 78 79 LEU CD2 C 25.953 0.000 2 453 78 79 LEU CG C 28.609 0.000 1 454 78 79 LEU N N 120.797 0.029 1 455 79 80 VAL H H 9.043 0.001 1 456 79 80 VAL C C 177.033 0.000 1 457 79 80 VAL CA C 66.902 0.033 1 458 79 80 VAL CB C 31.338 0.025 1 459 79 80 VAL CG1 C 24.207 0.000 2 460 79 80 VAL CG2 C 22.424 0.000 2 461 79 80 VAL N N 119.090 0.009 1 462 80 81 ASN H H 7.339 0.001 1 463 80 81 ASN HD21 H 7.563 0.007 2 464 80 81 ASN HD22 H 6.902 0.000 2 465 80 81 ASN C C 177.443 0.000 1 466 80 81 ASN CA C 55.755 0.012 1 467 80 81 ASN CB C 38.308 0.003 1 468 80 81 ASN N N 114.987 0.013 1 469 80 81 ASN ND2 N 112.573 0.014 1 470 81 82 ARG H H 7.776 0.005 1 471 81 82 ARG C C 178.756 0.000 1 472 81 82 ARG CA C 57.496 0.058 1 473 81 82 ARG CB C 33.631 0.035 1 474 81 82 ARG CD C 45.508 0.000 1 475 81 82 ARG CG C 26.228 0.000 1 476 81 82 ARG N N 117.703 0.007 1 477 82 83 ILE H H 8.450 0.001 1 478 82 83 ILE C C 176.426 0.000 1 479 82 83 ILE CA C 66.750 0.005 1 480 82 83 ILE CB C 38.229 0.013 1 481 82 83 ILE CG1 C 30.904 0.000 1 482 82 83 ILE CG2 C 14.812 0.000 1 483 82 83 ILE N N 121.433 0.012 1 484 83 84 PHE H H 7.686 0.002 1 485 83 84 PHE C C 177.362 0.000 1 486 83 84 PHE CA C 61.769 0.046 1 487 83 84 PHE CB C 37.222 0.052 1 488 83 84 PHE N N 122.550 0.040 1 489 84 85 SER H H 7.948 0.002 1 490 84 85 SER C C 177.553 0.000 1 491 84 85 SER CA C 60.245 0.070 1 492 84 85 SER CB C 62.613 0.028 1 493 84 85 SER N N 115.209 0.008 1 494 85 86 ILE H H 8.521 0.003 1 495 85 86 ILE C C 177.529 0.000 1 496 85 86 ILE CA C 65.106 0.071 1 497 85 86 ILE CB C 38.598 0.032 1 498 85 86 ILE CD1 C 13.890 0.000 1 499 85 86 ILE CG1 C 28.944 0.000 1 500 85 86 ILE CG2 C 17.560 0.000 1 501 85 86 ILE N N 121.371 0.005 1 502 86 87 CYS H H 7.069 0.004 1 503 86 87 CYS C C 174.676 0.000 1 504 86 87 CYS CA C 50.970 0.025 1 505 86 87 CYS CB C 36.198 0.034 1 506 86 87 CYS N N 110.032 0.027 1 507 87 88 ASN H H 7.574 0.001 1 508 87 88 ASN HD21 H 7.605 0.005 2 509 87 88 ASN HD22 H 6.817 0.001 2 510 87 88 ASN C C 173.867 0.000 1 511 87 88 ASN CA C 54.755 0.039 1 512 87 88 ASN CB C 37.091 0.041 1 513 87 88 ASN N N 120.164 0.015 1 514 87 88 ASN ND2 N 111.631 0.009 1 515 88 89 ASN H H 8.977 0.001 1 516 88 89 ASN HD21 H 7.335 0.001 2 517 88 89 ASN HD22 H 6.710 0.003 2 518 88 89 ASN C C 173.534 0.000 1 519 88 89 ASN CA C 54.755 0.053 1 520 88 89 ASN CB C 37.376 0.036 1 521 88 89 ASN N N 113.597 0.008 1 522 88 89 ASN ND2 N 112.832 0.006 1 523 89 90 ALA H H 7.226 0.001 1 524 89 90 ALA C C 179.745 0.000 1 525 89 90 ALA CA C 52.143 0.023 1 526 89 90 ALA CB C 22.593 0.068 1 527 89 90 ALA N N 118.682 0.011 1 528 90 91 ILE H H 8.736 0.001 1 529 90 91 ILE C C 174.458 0.000 1 530 90 91 ILE CA C 64.123 0.023 1 531 90 91 ILE CB C 38.281 0.008 1 532 90 91 ILE CD1 C 13.929 0.000 1 533 90 91 ILE CG1 C 25.155 0.000 1 534 90 91 ILE CG2 C 17.279 0.000 1 535 90 91 ILE N N 112.611 0.005 1 536 91 92 GLY H H 6.753 0.001 1 537 91 92 GLY C C 171.222 0.000 1 538 91 92 GLY CA C 45.492 0.007 1 539 91 92 GLY N N 105.741 0.015 1 540 92 93 ALA H H 7.977 0.001 1 541 92 93 ALA C C 174.657 0.000 1 542 92 93 ALA CA C 51.317 0.026 1 543 92 93 ALA CB C 23.860 0.036 1 544 92 93 ALA N N 123.707 0.006 1 545 93 94 ARG H H 8.334 0.001 1 546 93 94 ARG C C 175.328 0.000 1 547 93 94 ARG CA C 55.210 0.041 1 548 93 94 ARG CB C 33.138 0.056 1 549 93 94 ARG CD C 43.533 0.000 1 550 93 94 ARG CG C 27.311 0.000 1 551 93 94 ARG N N 118.776 0.004 1 552 94 95 VAL H H 8.767 0.003 1 553 94 95 VAL C C 171.089 0.000 1 554 94 95 VAL CA C 62.150 0.025 1 555 94 95 VAL CB C 35.869 0.053 1 556 94 95 VAL CG1 C 22.428 0.000 2 557 94 95 VAL N N 123.933 0.004 1 558 95 96 GLN H H 8.893 0.004 1 559 95 96 GLN HE21 H 8.224 0.001 2 560 95 96 GLN HE22 H 6.777 0.004 2 561 95 96 GLN C C 175.186 0.000 1 562 95 96 GLN CA C 54.734 0.008 1 563 95 96 GLN CB C 32.609 0.000 1 564 95 96 GLN CG C 32.189 0.000 1 565 95 96 GLN N N 126.992 0.011 1 566 95 96 GLN NE2 N 115.147 0.012 1 567 96 97 LEU H H 9.268 0.001 1 568 96 97 LEU C C 177.735 0.000 1 569 96 97 LEU CA C 53.564 0.016 1 570 96 97 LEU CB C 41.620 0.000 1 571 96 97 LEU CD1 C 25.594 0.000 2 572 96 97 LEU CD2 C 20.959 0.000 2 573 96 97 LEU N N 126.317 0.007 1 574 97 98 VAL H H 8.364 0.003 1 575 97 98 VAL C C 179.203 0.000 1 576 97 98 VAL CA C 68.273 0.019 1 577 97 98 VAL CB C 30.337 0.000 1 578 97 98 VAL CG1 C 20.870 0.000 2 579 97 98 VAL CG2 C 23.956 0.000 2 580 97 98 VAL N N 121.443 0.022 1 581 98 99 ASP H H 7.208 0.005 1 582 98 99 ASP C C 176.489 0.000 1 583 98 99 ASP CA C 55.903 0.021 1 584 98 99 ASP CB C 43.072 0.007 1 585 98 99 ASP N N 111.813 0.045 1 586 99 100 CYS H H 7.165 0.001 1 587 99 100 CYS C C 170.494 0.000 1 588 99 100 CYS CA C 57.344 0.034 1 589 99 100 CYS CB C 41.352 0.024 1 590 99 100 CYS N N 109.195 0.014 1 591 100 101 PHE H H 8.396 0.001 1 592 100 101 PHE C C 173.734 0.000 1 593 100 101 PHE CA C 56.346 0.083 1 594 100 101 PHE CB C 42.726 0.031 1 595 100 101 PHE N N 121.781 0.015 1 596 101 102 ILE H H 7.545 0.004 1 597 101 102 ILE C C 172.345 0.000 1 598 101 102 ILE CA C 60.940 0.065 1 599 101 102 ILE CB C 43.589 0.048 1 600 101 102 ILE CD1 C 14.476 0.000 1 601 101 102 ILE CG1 C 29.797 0.000 1 602 101 102 ILE CG2 C 16.911 0.000 1 603 101 102 ILE N N 123.679 0.007 1 604 102 103 GLN H H 8.710 0.002 1 605 102 103 GLN HE21 H 7.861 0.002 2 606 102 103 GLN HE22 H 6.420 0.004 2 607 102 103 GLN C C 174.758 0.000 1 608 102 103 GLN CA C 53.208 0.002 1 609 102 103 GLN CB C 32.166 0.000 1 610 102 103 GLN CG C 32.524 0.000 1 611 102 103 GLN N N 124.450 0.011 1 612 102 103 GLN NE2 N 110.322 0.012 1 613 103 104 TYR H H 8.804 0.001 1 614 103 104 TYR C C 173.560 0.000 1 615 103 104 TYR CA C 55.867 0.023 1 616 103 104 TYR CB C 43.577 0.019 1 617 103 104 TYR N N 119.525 0.009 1 618 104 105 GLU H H 9.518 0.001 1 619 104 105 GLU C C 175.882 0.000 1 620 104 105 GLU CA C 54.773 0.014 1 621 104 105 GLU CB C 35.912 0.000 1 622 104 105 GLU CG C 36.078 0.000 1 623 104 105 GLU N N 117.033 0.009 1 624 105 106 GLN H H 9.092 0.001 1 625 105 106 GLN C C 174.516 0.000 1 626 105 106 GLN CA C 55.268 0.062 1 627 105 106 GLN CB C 28.722 0.052 1 628 105 106 GLN CG C 34.188 0.000 1 629 105 106 GLN N N 118.335 0.003 1 630 106 107 ARG H H 7.707 0.003 1 631 106 107 ARG C C 173.690 0.000 1 632 106 107 ARG CA C 54.662 0.025 1 633 106 107 ARG CB C 32.759 0.010 1 634 106 107 ARG CD C 43.338 0.000 1 635 106 107 ARG N N 117.798 0.009 1 636 107 108 SER H H 7.938 0.002 1 637 107 108 SER C C 174.587 0.000 1 638 107 108 SER CA C 58.364 0.014 1 639 107 108 SER CB C 62.870 0.000 1 640 107 108 SER N N 115.215 0.025 1 641 108 109 PHE H H 7.815 0.002 1 642 108 109 PHE C C 174.640 0.000 1 643 108 109 PHE CA C 56.745 0.056 1 644 108 109 PHE CB C 39.206 0.022 1 645 108 109 PHE N N 120.831 0.016 1 stop_ save_