data_26554 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments of K2 dehydrin in the presence of SDS micelles ; _BMRB_accession_number 26554 _BMRB_flat_file_name bmr26554.str _Entry_type original _Submission_date 2015-04-11 _Accession_date 2015-04-11 _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 Graether Steffen . . 2 Warnica Josephine . . 3 Atkinson John . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 217 "13C chemical shifts" 150 "15N chemical shifts" 44 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-08-24 original BMRB . stop_ _Original_release_date 2015-04-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural and Functional Insights into the Cryoprotection of Membranes by the Intrinsically Disordered Dehydrins ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26370084 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Clarke Matthew W. . 2 Boddington Kelly F. . 3 Warnica Josephine M. . 4 Atkinson John . . 5 McKenna Sarah . . 6 Madge Jeffrey . . 7 Barker Christine H. . 8 Graether Steffen P. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 290 _Journal_issue 45 _Journal_ISSN 1083-351X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 26900 _Page_last 26913 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name K2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label K2 $K2 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_K2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common K2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 48 _Mol_residue_sequence ; MKEKIKERIPGMGRKDEQKQ TSATSTPGQGQQQKGMMEKI KEKLPGAH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 LYS 3 3 GLU 4 4 LYS 5 5 ILE 6 6 LYS 7 7 GLU 8 8 ARG 9 9 ILE 10 10 PRO 11 11 GLY 12 12 MET 13 13 GLY 14 14 ARG 15 15 LYS 16 16 ASP 17 17 GLU 18 18 GLN 19 19 LYS 20 20 GLN 21 21 THR 22 22 SER 23 23 ALA 24 24 THR 25 25 SER 26 26 THR 27 27 PRO 28 28 GLY 29 29 GLN 30 30 GLY 31 31 GLN 32 32 GLN 33 33 GLN 34 34 LYS 35 35 GLY 36 36 MET 37 37 MET 38 38 GLU 39 39 LYS 40 40 ILE 41 41 LYS 42 42 GLU 43 43 LYS 44 44 LEU 45 45 PRO 46 46 GLY 47 47 ALA 48 48 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 $K2 'riverbank grape' 96939 Eukaryota Viridipplantae Vitis riparia 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 $K2 'recombinant technology' . Escherichia coli . pET22b 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $K2 . mM 0.2 1.0 '[U-100% 13C; U-100% 15N]' NaCl 10 mM . . 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CCPNMR _Saveframe_category software _Name CCPNMR _Version . loop_ _Vendor _Address _Electronic_address 'Vranken WF, Boucher W, Stevens TJ, Fogh RH, Pajon A, Llinas M, Ulrich EL, Markley JL, Ionides J, Laue ED' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N 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' 0.010 . M pH 6.0 . pH pressure 1 . atm temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' 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 K2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 LYS H H 8.568 0.003 1 2 2 2 LYS HA H 4.211 0.021 1 3 2 2 LYS HB2 H 1.869 0.009 1 4 2 2 LYS HB3 H 1.826 0.012 1 5 2 2 LYS HG2 H 1.563 0.007 1 6 2 2 LYS HG3 H 1.563 0.007 1 7 2 2 LYS C C 176.721 . 1 8 2 2 LYS CA C 58.144 0.047 1 9 2 2 LYS CB C 32.277 0.045 1 10 2 2 LYS CG C 25.101 . 1 11 2 2 LYS N N 122.126 0.008 1 12 3 3 GLU H H 8.721 0.004 1 13 3 3 GLU HA H 4.152 0.001 1 14 3 3 GLU HB2 H 2.069 0.004 1 15 3 3 GLU HB3 H 2.068 0.005 1 16 3 3 GLU HG2 H 2.388 . 1 17 3 3 GLU HG3 H 2.388 0.0 1 18 3 3 GLU C C 177.193 . 1 19 3 3 GLU CA C 58.389 0.047 1 20 3 3 GLU CB C 28.968 0.079 1 21 3 3 GLU CG C 36.101 . 1 22 3 3 GLU N N 121.329 0.025 1 23 4 4 LYS H H 8.191 0.001 1 24 4 4 LYS HA H 4.205 . 1 25 4 4 LYS HB2 H 1.853 . 1 26 4 4 LYS HB3 H 1.853 . 1 27 4 4 LYS HG2 H 1.226 . 1 28 4 4 LYS HG3 H 1.226 . 1 29 4 4 LYS C C 178.228 . 1 30 4 4 LYS CA C 58.271 . 1 31 4 4 LYS CB C 32.467 . 1 32 4 4 LYS N N 118.240 0.023 1 33 5 5 ILE H H 7.553 0.006 1 34 5 5 ILE HA H 3.786 0.007 1 35 5 5 ILE HB H 1.975 0.005 1 36 5 5 ILE HG12 H 1.644 0.003 1 37 5 5 ILE HG13 H 1.644 0.003 1 38 5 5 ILE HG2 H 0.932 0.002 1 39 5 5 ILE C C 177.357 . 1 40 5 5 ILE CA C 64.166 0.045 1 41 5 5 ILE CB C 37.697 0.073 1 42 5 5 ILE CG1 C 28.963 0.295 1 43 5 5 ILE CG2 C 17.793 0.051 1 44 5 5 ILE N N 118.269 0.02 1 45 6 6 LYS H H 7.901 0.001 1 46 6 6 LYS HA H 3.927 . 1 47 6 6 LYS C C 178.157 . 1 48 6 6 LYS CA C 59.498 . 1 49 6 6 LYS CB C 32.373 . 1 50 6 6 LYS N N 118.230 0.026 1 51 7 7 GLU H H 7.691 0.003 1 52 7 7 GLU HA H 4.126 0.016 1 53 7 7 GLU HB2 H 2.137 0.011 1 54 7 7 GLU HB3 H 2.068 0.002 1 55 7 7 GLU HG2 H 2.418 0.003 1 56 7 7 GLU HG3 H 2.418 0.003 1 57 7 7 GLU C C 177.196 . 1 58 7 7 GLU CA C 57.790 0.068 1 59 7 7 GLU CB C 29.416 0.002 1 60 7 7 GLU CG C 35.271 . 1 61 7 7 GLU N N 114.693 0.045 1 62 8 8 ARG H H 7.669 0.004 1 63 8 8 ARG HA H 4.342 . 1 64 8 8 ARG HB2 H 1.991 . 1 65 8 8 ARG HB3 H 1.991 . 1 66 8 8 ARG HG2 H 1.619 . 1 67 8 8 ARG HG3 H 1.619 . 1 68 8 8 ARG C C 176.082 . 1 69 8 8 ARG CA C 56.210 . 1 70 8 8 ARG CB C 31.179 . 1 71 8 8 ARG N N 117.305 0.087 1 72 9 9 ILE H H 7.424 0.002 1 73 9 9 ILE HA H 4.268 0.003 1 74 9 9 ILE HB H 2.025 0.004 1 75 9 9 ILE HG2 H 0.990 0.001 1 76 9 9 ILE C C 174.270 . 1 77 9 9 ILE CA C 60.572 0.029 1 78 9 9 ILE CB C 37.885 0.019 1 79 9 9 ILE CG2 C 17.693 . 1 80 9 9 ILE N N 118.827 0.029 1 81 10 10 PRO HA H 4.448 0.009 1 82 10 10 PRO HB2 H 2.366 0.012 1 83 10 10 PRO HB3 H 2.366 0.012 1 84 10 10 PRO HG2 H 2.065 0.009 1 85 10 10 PRO HG3 H 2.022 0.012 1 86 10 10 PRO CA C 64.101 0.08 1 87 10 10 PRO CB C 31.871 0.077 1 88 10 10 PRO CG C 27.593 0.044 1 89 11 11 GLY H H 8.106 0.005 1 90 11 11 GLY HA2 H 3.966 0.002 1 91 11 11 GLY HA3 H 3.966 0.002 1 92 11 11 GLY C C 174.749 . 1 93 11 11 GLY CA C 45.698 0.058 1 94 11 11 GLY N N 106.930 0.028 1 95 12 12 MET H H 7.933 0.004 1 96 12 12 MET HA H 4.468 0.016 1 97 12 12 MET HB2 H 2.117 0.002 1 98 12 12 MET HB3 H 2.117 0.002 1 99 12 12 MET HG2 H 2.648 0.004 1 100 12 12 MET HG3 H 2.570 0.013 1 101 12 12 MET C C 176.586 . 1 102 12 12 MET CA C 56.263 0.034 1 103 12 12 MET CB C 33.120 0.016 1 104 12 12 MET CG C 31.877 . 1 105 12 12 MET N N 119.183 0.062 1 106 13 13 GLY H H 8.291 0.003 1 107 13 13 GLY HA2 H 3.993 0.0 1 108 13 13 GLY HA3 H 3.993 0.0 1 109 13 13 GLY C C 174.374 . 1 110 13 13 GLY CA C 45.758 0.002 1 111 13 13 GLY N N 108.693 0.023 1 112 14 14 ARG H H 8.009 0.007 1 113 14 14 ARG HA H 4.311 0.002 1 114 14 14 ARG HB2 H 1.818 0.001 1 115 14 14 ARG HB3 H 1.818 0.001 1 116 14 14 ARG HD2 H 3.216 0.004 1 117 14 14 ARG HD3 H 3.216 0.004 1 118 14 14 ARG C C 177.040 . 1 119 14 14 ARG CA C 56.779 0.074 1 120 14 14 ARG CB C 30.642 0.023 1 121 14 14 ARG CD C 43.444 0.033 1 122 14 14 ARG N N 119.416 0.023 1 123 15 15 LYS H H 8.175 0.005 1 124 15 15 LYS HA H 4.287 . 1 125 15 15 LYS HB2 H 1.839 . 1 126 15 15 LYS HB3 H 1.839 . 1 127 15 15 LYS HG2 H 1.463 . 1 128 15 15 LYS HG3 H 1.463 . 1 129 15 15 LYS C C 176.712 . 1 130 15 15 LYS CA C 56.947 . 1 131 15 15 LYS CB C 32.708 . 1 132 15 15 LYS N N 120.378 0.014 1 133 16 16 ASP H H 8.205 0.002 1 134 16 16 ASP HA H 4.567 0.009 1 135 16 16 ASP HB2 H 2.752 0.023 1 136 16 16 ASP HB3 H 2.685 0.01 1 137 16 16 ASP C C 176.566 . 1 138 16 16 ASP CA C 54.857 0.065 1 139 16 16 ASP CB C 40.982 0.063 1 140 16 16 ASP N N 120.268 0.131 1 141 17 17 GLU H H 8.276 0.003 1 142 17 17 GLU HA H 4.249 . 1 143 17 17 GLU HB2 H 2.012 . 1 144 17 17 GLU HB3 H 2.012 . 1 145 17 17 GLU HG2 H 2.302 . 1 146 17 17 GLU HG3 H 2.302 . 1 147 17 17 GLU C C 176.687 . 1 148 17 17 GLU CA C 57.127 . 1 149 17 17 GLU CB C 29.675 . 1 150 17 17 GLU N N 120.409 0.027 1 151 18 18 GLN H H 8.296 0.002 1 152 18 18 GLN HA H 4.298 . 1 153 18 18 GLN HB2 H 2.078 . 1 154 18 18 GLN HB3 H 2.078 . 1 155 18 18 GLN HG2 H 2.389 . 1 156 18 18 GLN HG3 H 2.389 . 1 157 18 18 GLN C C 176.346 . 1 158 18 18 GLN CA C 56.337 . 1 159 18 18 GLN CB C 29.080 . 1 160 18 18 GLN N N 119.675 0.047 1 161 19 19 LYS H H 8.097 0.005 1 162 19 19 LYS HA H 4.295 0.008 1 163 19 19 LYS HB2 H 1.820 0.004 1 164 19 19 LYS HB3 H 1.820 0.004 1 165 19 19 LYS HG2 H 1.481 0.001 1 166 19 19 LYS HG3 H 1.451 0.012 1 167 19 19 LYS HD2 H 1.701 . 1 168 19 19 LYS HD3 H 1.701 . 1 169 19 19 LYS C C 176.778 . 1 170 19 19 LYS CA C 56.739 0.064 1 171 19 19 LYS CB C 32.876 . 1 172 19 19 LYS CG C 25.008 0.014 1 173 19 19 LYS N N 121.706 0.216 1 174 20 20 GLN H H 8.338 0.006 1 175 20 20 GLN HA H 4.390 0.011 1 176 20 20 GLN HB2 H 2.095 0.0 1 177 20 20 GLN HB3 H 2.035 0.0 1 178 20 20 GLN HG2 H 2.387 0.004 1 179 20 20 GLN HG3 H 2.387 0.004 1 180 20 20 GLN C C 176.316 . 1 181 20 20 GLN CA C 56.332 0.061 1 182 20 20 GLN CB C 29.552 0.0 1 183 20 20 GLN CG C 35.547 . 1 184 20 20 GLN N N 120.582 0.111 1 185 21 21 THR H H 8.098 0.005 1 186 21 21 THR HA H 4.395 0.001 1 187 21 21 THR HB H 4.299 0.001 1 188 21 21 THR HG2 H 1.219 0.003 1 189 21 21 THR C C 174.643 . 1 190 21 21 THR CA C 62.072 0.058 1 191 21 21 THR CB C 69.924 0.091 1 192 21 21 THR CG2 C 21.589 0.042 1 193 21 21 THR N N 114.363 0.018 1 194 22 22 SER H H 8.280 0.003 1 195 22 22 SER HA H 4.497 0.013 1 196 22 22 SER HB2 H 3.924 0.007 1 197 22 22 SER HB3 H 3.924 0.007 1 198 22 22 SER C C 174.439 . 1 199 22 22 SER CA C 58.513 0.029 1 200 22 22 SER CB C 64.063 0.055 1 201 22 22 SER N N 117.603 0.009 1 202 23 23 ALA H H 8.338 0.005 1 203 23 23 ALA HA H 4.396 0.006 1 204 23 23 ALA HB H 1.445 0.005 1 205 23 23 ALA C C 177.893 . 1 206 23 23 ALA CA C 53.032 0.005 1 207 23 23 ALA CB C 19.311 0.006 1 208 23 23 ALA N N 125.654 0.032 1 209 24 24 THR H H 8.026 0.004 1 210 24 24 THR HA H 4.391 0.004 1 211 24 24 THR HG2 H 1.216 . 1 212 24 24 THR C C 174.519 . 1 213 24 24 THR CA C 61.859 0.031 1 214 24 24 THR CB C 69.777 . 1 215 24 24 THR N N 111.509 0.038 1 216 25 25 SER H H 8.118 0.008 1 217 25 25 SER HA H 4.578 . 1 218 25 25 SER HB2 H 3.888 0.002 1 219 25 25 SER HB3 H 3.888 0.002 1 220 25 25 SER C C 174.008 . 1 221 25 25 SER CA C 58.372 . 1 222 25 25 SER CB C 64.137 0.032 1 223 25 25 SER N N 117.661 0.027 1 224 26 26 THR H H 8.154 0.004 1 225 26 26 THR HA H 4.654 0.016 1 226 26 26 THR HB H 4.188 0.004 1 227 26 26 THR HG2 H 1.231 0.005 1 228 26 26 THR C C 172.983 . 1 229 26 26 THR CA C 59.780 0.077 1 230 26 26 THR CB C 69.795 0.066 1 231 26 26 THR CG2 C 21.436 0.078 1 232 26 26 THR N N 116.777 0.062 1 233 27 27 PRO HA H 4.452 0.005 1 234 27 27 PRO HB2 H 2.336 0.008 1 235 27 27 PRO HB3 H 2.336 0.008 1 236 27 27 PRO HG2 H 2.061 0.006 1 237 27 27 PRO HG3 H 2.019 0.012 1 238 27 27 PRO CA C 63.957 0.128 1 239 27 27 PRO CB C 32.012 0.059 1 240 27 27 PRO CG C 27.606 0.089 1 241 28 28 GLY H H 8.440 0.002 1 242 28 28 GLY HA2 H 3.983 0.001 1 243 28 28 GLY HA3 H 3.983 0.001 1 244 28 28 GLY C C 174.510 . 1 245 28 28 GLY CA C 45.557 0.022 1 246 28 28 GLY N N 108.790 0.051 1 247 29 29 GLN H H 8.136 0.007 1 248 29 29 GLN HA H 4.373 . 1 249 29 29 GLN HB2 H 2.046 . 1 250 29 29 GLN HB3 H 2.046 . 1 251 29 29 GLN HG2 H 2.357 . 1 252 29 29 GLN HG3 H 2.357 . 1 253 29 29 GLN C C 176.775 . 1 254 29 29 GLN CA C 56.347 . 1 255 29 29 GLN CB C 29.287 . 1 256 29 29 GLN N N 119.056 0.111 1 257 30 30 GLY H H 8.477 0.002 1 258 30 30 GLY HA2 H 3.992 0.0 1 259 30 30 GLY HA3 H 3.992 0.0 1 260 30 30 GLY C C 174.546 . 1 261 30 30 GLY CA C 45.718 0.006 1 262 30 30 GLY N N 109.657 0.044 1 263 31 31 GLN H H 8.233 0.007 1 264 31 31 GLN HA H 4.320 . 1 265 31 31 GLN HB2 H 2.056 . 1 266 31 31 GLN HB3 H 2.056 . 1 267 31 31 GLN HG2 H 2.363 . 1 268 31 31 GLN HG3 H 2.363 . 1 269 31 31 GLN C C 176.623 . 1 270 31 31 GLN CA C 56.531 0.017 1 271 31 31 GLN CB C 29.197 . 1 272 31 31 GLN N N 119.183 0.11 1 273 32 32 GLN H H 8.454 0.002 1 274 32 32 GLN HA H 4.316 0.007 1 275 32 32 GLN HB2 H 2.151 0.0 1 276 32 32 GLN HB3 H 2.038 0.001 1 277 32 32 GLN HG2 H 2.387 0.003 1 278 32 32 GLN HG3 H 2.387 0.003 1 279 32 32 GLN C C 176.376 . 1 280 32 32 GLN CA C 56.664 0.004 1 281 32 32 GLN CB C 29.264 0.018 1 282 32 32 GLN CG C 35.828 . 1 283 32 32 GLN N N 120.114 0.077 1 284 33 33 GLN H H 8.371 0.001 1 285 33 33 GLN HA H 4.318 0.001 1 286 33 33 GLN HB2 H 2.151 0.0 1 287 33 33 GLN HB3 H 2.037 0.0 1 288 33 33 GLN HG2 H 2.385 0.0 1 289 33 33 GLN HG3 H 2.385 0.0 1 290 33 33 GLN C C 176.336 . 1 291 33 33 GLN CA C 56.652 0.03 1 292 33 33 GLN CB C 29.086 0.065 1 293 33 33 GLN N N 120.159 0.072 1 294 34 34 LYS H H 8.204 0.001 1 295 34 34 LYS HA H 4.293 . 1 296 34 34 LYS HB2 H 1.853 . 1 297 34 34 LYS HB3 H 1.853 . 1 298 34 34 LYS HG2 H 1.468 . 1 299 34 34 LYS HG3 H 1.468 . 1 300 34 34 LYS C C 177.622 . 1 301 34 34 LYS CA C 56.992 . 1 302 34 34 LYS CB C 32.678 . 1 303 34 34 LYS N N 120.501 0.088 1 304 35 35 GLY H H 8.324 0.004 1 305 35 35 GLY HA2 H 4.020 0.001 1 306 35 35 GLY HA3 H 4.020 0.001 1 307 35 35 GLY C C 175.951 . 1 308 35 35 GLY CA C 46.331 0.001 1 309 35 35 GLY N N 108.868 0.069 1 310 36 36 MET H H 8.254 0.005 1 311 36 36 MET HA H 4.242 0.002 1 312 36 36 MET C C 177.923 . 1 313 36 36 MET CA C 58.513 0.014 1 314 36 36 MET CB C 32.440 . 1 315 36 36 MET N N 120.350 0.015 1 316 37 37 MET H H 8.244 0.003 1 317 37 37 MET HA H 4.291 0.003 1 318 37 37 MET HB2 H 2.166 0.012 1 319 37 37 MET HB3 H 2.166 0.012 1 320 37 37 MET C C 178.177 . 1 321 37 37 MET CA C 58.419 0.216 1 322 37 37 MET CB C 31.424 0.017 1 323 37 37 MET N N 116.882 0.085 1 324 38 38 GLU H H 7.893 0.001 1 325 38 38 GLU HA H 3.947 . 1 326 38 38 GLU C C 178.509 . 1 327 38 38 GLU CA C 59.364 . 1 328 38 38 GLU CB C 28.781 . 1 329 38 38 GLU N N 118.232 0.046 1 330 39 39 LYS H H 7.606 0.006 1 331 39 39 LYS HA H 4.016 . 1 332 39 39 LYS C C 171.103 . 1 333 39 39 LYS CA C 59.124 . 1 334 39 39 LYS CB C 32.235 . 1 335 39 39 LYS N N 118.146 0.027 1 336 40 40 ILE H H 7.919 0.002 1 337 40 40 ILE HA H 3.865 0.039 1 338 40 40 ILE HB H 1.970 0.001 1 339 40 40 ILE HG2 H 0.926 0.001 1 340 40 40 ILE C C 177.823 . 1 341 40 40 ILE CA C 65.344 0.041 1 342 40 40 ILE CB C 37.857 0.038 1 343 40 40 ILE CG2 C 18.172 . 1 344 40 40 ILE N N 118.230 0.033 1 345 41 41 LYS H H 8.207 0.001 1 346 41 41 LYS HA H 4.199 . 1 347 41 41 LYS HB2 H 1.835 . 1 348 41 41 LYS HB3 H 1.835 . 1 349 41 41 LYS HG2 H 1.222 . 1 350 41 41 LYS HG3 H 1.222 . 1 351 41 41 LYS C C 170.927 . 1 352 41 41 LYS CA C 60.210 . 1 353 41 41 LYS CB C 32.367 . 1 354 41 41 LYS N N 118.035 0.011 1 355 42 42 GLU H H 7.610 0.003 1 356 42 42 GLU HA H 4.077 0.01 1 357 42 42 GLU HB2 H 2.145 0.013 1 358 42 42 GLU HB3 H 2.145 0.013 1 359 42 42 GLU HG2 H 2.392 0.003 1 360 42 42 GLU HG3 H 2.392 0.003 1 361 42 42 GLU C C 177.293 . 1 362 42 42 GLU CA C 58.184 0.07 1 363 42 42 GLU CB C 29.361 0.091 1 364 42 42 GLU CG C 34.071 . 1 365 42 42 GLU N N 115.161 0.038 1 366 43 43 LYS H H 7.685 0.004 1 367 43 43 LYS HA H 4.338 . 1 368 43 43 LYS HB2 H 1.972 . 1 369 43 43 LYS HB3 H 1.972 . 1 370 43 43 LYS HG2 H 1.636 . 1 371 43 43 LYS HG3 H 1.636 . 1 372 43 43 LYS C C 176.354 . 1 373 43 43 LYS CA C 55.732 . 1 374 43 43 LYS CB C 33.193 . 1 375 43 43 LYS N N 117.238 0.063 1 376 44 44 LEU H H 7.303 0.001 1 377 44 44 LEU HA H 4.422 0.008 1 378 44 44 LEU HB2 H 1.808 0.008 1 379 44 44 LEU HB3 H 1.804 0.008 1 380 44 44 LEU C C 175.708 . 1 381 44 44 LEU CA C 53.714 0.048 1 382 44 44 LEU CB C 40.679 0.003 1 383 44 44 LEU N N 119.309 0.026 1 384 45 45 PRO HA H 4.455 0.004 1 385 45 45 PRO HB2 H 2.350 0.011 1 386 45 45 PRO HB3 H 2.350 0.011 1 387 45 45 PRO HG2 H 2.065 0.01 1 388 45 45 PRO HG3 H 2.024 0.012 1 389 45 45 PRO CA C 64.114 0.072 1 390 45 45 PRO CB C 31.909 0.07 1 391 45 45 PRO CG C 27.637 0.027 1 392 46 46 GLY H H 8.240 0.003 1 393 46 46 GLY HA2 H 3.960 0.001 1 394 46 46 GLY HA3 H 3.960 0.001 1 395 46 46 GLY C C 173.948 . 1 396 46 46 GLY CA C 45.305 0.057 1 397 46 46 GLY N N 107.025 0.065 1 398 47 47 ALA H H 7.846 0.004 1 399 47 47 ALA HA H 4.333 0.005 1 400 47 47 ALA HB H 1.369 0.001 1 401 47 47 ALA C C 176.860 . 1 402 47 47 ALA CA C 52.511 0.036 1 403 47 47 ALA CB C 19.446 . 1 404 47 47 ALA N N 123.134 0.016 1 405 48 48 HIS H H 7.915 0.005 1 406 48 48 HIS HA H 4.484 0.01 1 407 48 48 HIS HB2 H 3.184 . 1 408 48 48 HIS C C 178.657 . 1 409 48 48 HIS CA C 56.711 0.039 1 410 48 48 HIS CB C 29.866 . 1 411 48 48 HIS N N 122.211 0.019 1 stop_ save_