data_16445 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side chain 1H, 13C, 15N chemical shift assignments for K2 ; _BMRB_accession_number 16445 _BMRB_flat_file_name bmr16445.str _Entry_type original _Submission_date 2009-08-10 _Accession_date 2009-08-10 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'K2 dehydrin from Vitis riparia' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Findlater Emma E. . 2 Steffen Graether P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 260 "13C chemical shifts" 174 "15N chemical shifts" 43 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-11-25 update BMRB 'complete entry citation' 2009-11-16 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR assignments of the intrinsically disordered K(2) and YSK (2) dehydrins' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19842064 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Findlater Emma E. . 2 Graether Steffen P. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 3 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 273 _Page_last 275 _Year 2009 _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 monomer' $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_label 1 MET 2 LYS 3 GLU 4 LYS 5 ILE 6 LYS 7 GLU 8 ARG 9 ILE 10 PRO 11 GLY 12 MET 13 GLY 14 ARG 15 LYS 16 ASP 17 GLU 18 GLN 19 LYS 20 GLN 21 THR 22 SER 23 ALA 24 THR 25 SER 26 THR 27 PRO 28 GLY 29 GLN 30 GLY 31 GLN 32 GLN 33 GLN 34 LYS 35 GLY 36 MET 37 MET 38 GLU 39 LYS 40 ILE 41 LYS 42 GLU 43 LYS 44 LEU 45 PRO 46 GLY 47 ALA 48 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 BMRB 16450 YSK2 100.00 130 100.00 100.00 7.28e-23 DBJ BAM13716 "dehydrin 1a [Vitis hybrid cultivar]" 100.00 130 97.92 97.92 3.55e-22 DBJ BAM13717 "dehydrin 1a [Vitis flexuosa]" 100.00 130 97.92 97.92 3.52e-22 DBJ BAM13718 "dehydrin 1b [Vitis labrusca x Vitis vinifera]" 100.00 124 97.92 97.92 2.60e-22 DBJ BAM13719 "dehydrin 1b [Vitis hybrid cultivar]" 100.00 124 97.92 97.92 2.60e-22 GB AAF37268 "dehydrin-like protein [Vitis riparia]" 100.00 130 100.00 100.00 7.68e-23 GB AAV36560 "dehydrin [Vitis vinifera]" 100.00 124 97.92 97.92 2.60e-22 GB AAW58105 "dehydrin 1a [Vitis riparia]" 100.00 130 100.00 100.00 7.28e-23 GB AAW58107 "dehydrin 1b [Vitis vinifera]" 100.00 124 97.92 97.92 2.60e-22 GB AFG16849 "dehydrin 1 [Vitis amurensis]" 100.00 130 97.92 97.92 3.52e-22 REF NP_001268221 "dehydrin [Vitis vinifera]" 100.00 124 97.92 97.92 2.60e-22 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $K2 'frost grape' 96939 Eukaryota Viridiplantae 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 _Isotopic_labeling $K2 1.0 mM '[U-100% 13C; U-100% 15N]' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' NaCl 10 mM '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 2.0.7 loop_ _Vendor _Address _Electronic_address 'Vim Wranken, et al.' . . stop_ loop_ _Task 'chemical shift assignment' 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_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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' 10 . mM 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 HNCACB' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '3D HNCO' '3D HN(CA)CO' 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 monomer' _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 8.410 0.003 1 2 2 2 LYS HA H 4.279 0.000 1 3 2 2 LYS HB2 H 2.598 0.000 1 4 2 2 LYS HB3 H 2.598 0.000 1 5 2 2 LYS C C 176.265 0.000 1 6 2 2 LYS CA C 54.597 0.000 1 7 2 2 LYS CB C 32.61 0.000 1 8 2 2 LYS N N 121.086 0.113 1 9 3 3 GLU H H 8.293 0.003 1 10 3 3 GLU HA H 4.230 0.010 1 11 3 3 GLU HB3 H 1.995 0.000 1 12 3 3 GLU HG2 H 2.254 0.000 1 13 3 3 GLU HG3 H 2.231 0.023 1 14 3 3 GLU C C 176.255 0.313 1 15 3 3 GLU CA C 55.813 0.833 1 16 3 3 GLU CB C 30.354 0.000 1 17 3 3 GLU CG C 36.251 0.000 1 18 3 3 GLU N N 121.415 0.156 1 19 4 4 LYS H H 8.261 0.002 1 20 4 4 LYS HA H 4.312 0.002 1 21 4 4 LYS HB2 H 1.644 0.057 1 22 4 4 LYS HB3 H 1.644 0.057 1 23 4 4 LYS HD2 H 1.595 0.000 1 24 4 4 LYS HD3 H 1.595 0.000 1 25 4 4 LYS HE2 H 3.002 0.000 1 26 4 4 LYS HE3 H 3.002 0.000 1 27 4 4 LYS HG2 H 1.459 0.000 1 28 4 4 LYS HG3 H 1.459 0.000 1 29 4 4 LYS C C 176.330 0.384 1 30 4 4 LYS CA C 54.728 0.018 1 31 4 4 LYS CB C 32.885 0.056 1 32 4 4 LYS N N 122.276 0.069 1 33 5 5 ILE H H 8.081 0.002 1 34 5 5 ILE HA H 4.105 0.010 1 35 5 5 ILE HB H 1.864 0.003 1 36 5 5 ILE HD1 H 0.867 0.010 1 37 5 5 ILE HG13 H 1.168 0.018 1 38 5 5 ILE HG2 H 0.934 0.000 1 39 5 5 ILE C C 176.334 0.000 1 40 5 5 ILE CA C 61.639 0.029 1 41 5 5 ILE CB C 38.609 0.000 1 42 5 5 ILE CD1 C 12.735 0.000 1 43 5 5 ILE CG1 C 26.797 0.000 1 44 5 5 ILE CG2 C 17.422 0.000 1 45 5 5 ILE N N 121.960 0.063 1 46 6 6 LYS H H 8.303 0.003 1 47 6 6 LYS HA H 4.274 0.000 1 48 6 6 LYS HB2 H 1.671 0.010 1 49 6 6 LYS HB3 H 1.671 0.010 1 50 6 6 LYS HD2 H 1.814 0.000 1 51 6 6 LYS HD3 H 1.814 0.000 1 52 6 6 LYS HE2 H 2.997 0.000 1 53 6 6 LYS HE3 H 2.984 0.013 1 54 6 6 LYS HG2 H 1.427 0.000 1 55 6 6 LYS HG3 H 1.427 0.000 1 56 6 6 LYS C C 176.436 0.000 1 57 6 6 LYS CA C 56.658 0.007 1 58 6 6 LYS CB C 32.974 0.017 1 59 6 6 LYS CE C 42.493 0.000 1 60 6 6 LYS N N 125.284 0.086 1 61 7 7 GLU H H 8.398 0.003 1 62 7 7 GLU HA H 4.387 0.000 1 63 7 7 GLU HB2 H 1.979 0.023 1 64 7 7 GLU HB3 H 1.979 0.023 1 65 7 7 GLU HG2 H 2.365 0.002 1 66 7 7 GLU HG3 H 2.365 0.002 1 67 7 7 GLU C C 176.058 0.033 1 68 7 7 GLU CA C 56.251 0.000 1 69 7 7 GLU CB C 29.285 0.031 1 70 7 7 GLU CG C 40.008 0.000 1 71 7 7 GLU N N 121.218 0.216 1 72 8 8 ARG H H 8.412 0.005 1 73 8 8 ARG HA H 4.295 0.014 1 74 8 8 ARG HB3 H 1.705 0.020 1 75 8 8 ARG HD2 H 3.204 0.006 1 76 8 8 ARG HD3 H 3.204 0.006 1 77 8 8 ARG HG2 H 1.628 0.001 1 78 8 8 ARG HG3 H 1.628 0.001 1 79 8 8 ARG C C 175.898 0.003 1 80 8 8 ARG CA C 56.202 0.118 1 81 8 8 ARG CB C 30.723 0.027 1 82 8 8 ARG CD C 42.735 0.000 1 83 8 8 ARG CG C 27.321 0.000 1 84 8 8 ARG N N 122.822 0.061 1 85 9 9 ILE H H 8.209 0.001 1 86 9 9 ILE HA H 4.460 0.013 1 87 9 9 ILE HB H 1.872 0.009 1 88 9 9 ILE HD1 H 0.861 0.000 1 89 9 9 ILE HG2 H 0.931 0.011 1 90 9 9 ILE C C 174.578 0.000 1 91 9 9 ILE CA C 58.628 0.014 1 92 9 9 ILE CB C 38.733 0.018 1 93 9 9 ILE CD1 C 12.735 0.000 1 94 9 9 ILE CG1 C 26.963 0.000 1 95 9 9 ILE CG2 C 16.735 0.000 1 96 9 9 ILE N N 124.048 0.073 1 97 10 10 PRO HA H 4.344 0.003 1 98 10 10 PRO HB2 H 2.301 0.000 2 99 10 10 PRO HB3 H 1.932 0.000 2 100 10 10 PRO C C 177.598 0.000 1 101 10 10 PRO CA C 63.991 0.079 1 102 10 10 PRO CB C 32.313 0.000 1 103 11 11 GLY H H 8.508 0.002 1 104 11 11 GLY HA2 H 3.959 0.000 1 105 11 11 GLY HA3 H 3.959 0.000 1 106 11 11 GLY C C 174.384 0.000 1 107 11 11 GLY CA C 45.445 0.013 1 108 11 11 GLY N N 109.622 0.073 1 109 12 12 MET H H 8.184 0.004 1 110 12 12 MET HA H 4.490 0.015 1 111 12 12 MET HB2 H 2.071 0.022 1 112 12 12 MET HB3 H 2.071 0.025 1 113 12 12 MET HG2 H 2.602 0.016 1 114 12 12 MET HG3 H 2.602 0.016 1 115 12 12 MET C C 176.802 0.018 1 116 12 12 MET CA C 55.973 0.017 1 117 12 12 MET CB C 32.864 0.026 1 118 12 12 MET CG C 32.259 0.000 1 119 12 12 MET N N 119.718 0.112 1 120 13 13 GLY H H 8.532 0.003 1 121 13 13 GLY HA2 H 3.969 0.000 1 122 13 13 GLY HA3 H 3.969 0.000 1 123 13 13 GLY C C 173.986 0.005 1 124 13 13 GLY CA C 45.477 0.000 1 125 13 13 GLY N N 110.300 0.076 1 126 14 14 ARG H H 8.219 0.003 1 127 14 14 ARG HA H 4.316 0.003 1 128 14 14 ARG HB2 H 1.747 0.004 1 129 14 14 ARG HB3 H 1.747 0.004 1 130 14 14 ARG HD2 H 3.212 0.012 1 131 14 14 ARG HD3 H 3.212 0.012 1 132 14 14 ARG HG2 H 1.802 0.009 1 133 14 14 ARG HG3 H 1.802 0.009 1 134 14 14 ARG C C 176.610 0.000 1 135 14 14 ARG CA C 56.329 0.027 1 136 14 14 ARG CB C 31.051 0.018 1 137 14 14 ARG CD C 43.493 0.000 1 138 14 14 ARG CG C 31.321 0.000 1 139 14 14 ARG N N 120.794 0.086 1 140 15 15 LYS H H 8.502 0.003 1 141 15 15 LYS HA H 4.311 0.017 1 142 15 15 LYS HB2 H 1.818 0.002 1 143 15 15 LYS HB3 H 1.818 0.002 1 144 15 15 LYS HD2 H 1.750 0.007 1 145 15 15 LYS HD3 H 1.755 0.009 1 146 15 15 LYS HE2 H 3.003 0.008 1 147 15 15 LYS HE3 H 3.003 0.008 1 148 15 15 LYS HG2 H 1.419 0.010 1 149 15 15 LYS HG3 H 1.426 0.000 1 150 15 15 LYS C C 176.366 0.000 1 151 15 15 LYS CA C 56.753 0.014 1 152 15 15 LYS CB C 33.001 0.000 1 153 15 15 LYS CE C 42.079 0.000 1 154 15 15 LYS CG C 24.876 0.000 1 155 15 15 LYS N N 123.046 0.069 1 156 17 17 GLU H H 8.290 0.002 1 157 17 17 GLU HA H 4.214 0.024 1 158 17 17 GLU HB3 H 1.904 0.016 1 159 17 17 GLU C C 176.137 0.017 1 160 17 17 GLU CA C 56.573 0.071 1 161 17 17 GLU CB C 30.537 0.003 1 162 17 17 GLU N N 122.246 0.079 1 163 18 18 GLN H H 8.573 0.003 1 164 18 18 GLN HA H 4.271 0.014 1 165 18 18 GLN HB2 H 1.968 0.022 1 166 18 18 GLN HB3 H 1.968 0.022 1 167 18 18 GLN HG2 H 2.263 0.013 1 168 18 18 GLN HG3 H 2.263 0.013 1 169 18 18 GLN C C 176.225 0.000 1 170 18 18 GLN CA C 56.807 0.017 1 171 18 18 GLN CB C 30.388 0.018 1 172 18 18 GLN CG C 35.708 0.000 1 173 18 18 GLN N N 123.179 0.072 1 174 19 19 LYS H H 8.451 0.003 1 175 19 19 LYS HA H 4.261 0.016 1 176 19 19 LYS HB2 H 1.767 0.027 1 177 19 19 LYS HB3 H 1.767 0.027 1 178 19 19 LYS HD2 H 1.668 0.022 1 179 19 19 LYS HD3 H 1.668 0.022 1 180 19 19 LYS HE2 H 2.994 0.007 1 181 19 19 LYS HE3 H 2.994 0.007 1 182 19 19 LYS HG2 H 1.417 0.007 1 183 19 19 LYS HG3 H 1.417 0.007 1 184 19 19 LYS C C 176.464 0.000 1 185 19 19 LYS CA C 56.509 0.018 1 186 19 19 LYS CB C 32.974 0.032 1 187 19 19 LYS CE C 42.422 0.000 1 188 19 19 LYS CG C 25.462 0.000 1 189 19 19 LYS N N 123.312 0.063 1 190 20 20 GLN H H 8.468 0.001 1 191 20 20 GLN HA H 4.344 0.002 1 192 20 20 GLN HB3 H 1.991 0.005 1 193 20 20 GLN HG3 H 2.362 0.028 1 194 20 20 GLN C C 176.248 0.000 1 195 20 20 GLN CA C 56.218 0.000 1 196 20 20 GLN CB C 29.442 0.018 1 197 20 20 GLN CG C 33.321 0.000 1 198 20 20 GLN N N 121.813 0.086 1 199 21 21 THR H H 8.277 0.004 1 200 21 21 THR HA H 4.386 0.012 1 201 21 21 THR HB H 4.254 0.016 1 202 21 21 THR HG2 H 1.195 0.028 1 203 21 21 THR C C 174.555 0.000 1 204 21 21 THR CA C 61.970 0.019 1 205 21 21 THR CB C 69.995 0.041 1 206 21 21 THR CG2 C 21.907 0.000 1 207 21 21 THR N N 115.670 0.103 1 208 22 22 SER H H 8.358 0.002 1 209 22 22 SER HA H 4.490 0.012 1 210 22 22 SER HB3 H 3.888 0.012 1 211 22 22 SER C C 174.320 0.000 1 212 22 22 SER CA C 58.387 0.020 1 213 22 22 SER CB C 64.050 0.029 1 214 22 22 SER N N 118.036 0.081 1 215 23 23 ALA H H 8.417 0.005 1 216 23 23 ALA HA H 4.384 0.037 1 217 23 23 ALA HB H 1.420 0.010 1 218 23 23 ALA C C 177.937 0.000 1 219 23 23 ALA CA C 52.825 0.017 1 220 23 23 ALA CB C 19.237 0.019 1 221 23 23 ALA N N 126.195 0.097 1 222 24 24 THR H H 8.115 0.003 1 223 24 24 THR HA H 4.394 0.021 1 224 24 24 THR HB H 4.279 0.012 1 225 24 24 THR HG2 H 1.201 0.005 1 226 24 24 THR C C 174.540 0.000 1 227 24 24 THR CA C 61.857 0.020 1 228 24 24 THR CB C 69.887 0.036 1 229 24 24 THR CG2 C 21.907 0.000 1 230 24 24 THR N N 112.620 0.055 1 231 25 25 SER H H 8.259 0.011 1 232 25 25 SER HA H 4.611 0.000 1 233 25 25 SER HB3 H 3.896 0.000 1 234 25 25 SER C C 172.968 0.000 1 235 25 25 SER CA C 58.306 0.009 1 236 25 25 SER CB C 64.094 0.037 1 237 25 25 SER N N 118.211 0.112 1 238 26 26 THR H H 8.248 0.003 1 239 26 26 THR HA H 4.622 0.015 1 240 26 26 THR HB H 4.144 0.006 1 241 26 26 THR HG2 H 1.214 0.010 1 242 26 26 THR C C 172.913 0.000 1 243 26 26 THR CA C 59.992 0.017 1 244 26 26 THR CB C 69.942 0.018 1 245 26 26 THR CG2 C 20.079 0.000 1 246 26 26 THR N N 118.276 0.072 1 247 27 27 PRO HA H 4.320 0.005 1 248 27 27 PRO HB2 H 2.365 0.003 1 249 27 27 PRO HB3 H 2.365 0.003 1 250 27 27 PRO C C 177.593 0.000 1 251 27 27 PRO CA C 63.742 0.017 1 252 27 27 PRO CB C 32.126 0.021 1 253 28 28 GLY H H 8.508 0.003 1 254 28 28 GLY HA2 H 3.960 0.000 1 255 28 28 GLY HA3 H 3.960 0.000 1 256 28 28 GLY C C 174.342 0.000 1 257 28 28 GLY CA C 45.415 0.012 1 258 28 28 GLY N N 109.497 0.100 1 259 29 29 GLN H H 8.210 0.003 1 260 29 29 GLN HA H 4.342 0.030 1 261 29 29 GLN HB2 H 1.997 0.006 1 262 29 29 GLN HB3 H 1.997 0.006 1 263 29 29 GLN HG2 H 2.370 0.002 1 264 29 29 GLN HG3 H 2.370 0.002 1 265 29 29 GLN C C 176.712 0.000 1 266 29 29 GLN CA C 56.253 0.017 1 267 29 29 GLN CB C 29.489 0.020 1 268 29 29 GLN CG C 33.079 0.000 1 269 29 29 GLN N N 119.789 0.084 1 270 30 30 GLY H H 8.539 0.002 1 271 30 30 GLY HA2 H 3.973 0.000 1 272 30 30 GLY HA3 H 3.973 0.000 1 273 30 30 GLY C C 174.322 0.000 1 274 30 30 GLY CA C 45.471 0.020 1 275 30 30 GLY N N 110.121 0.099 1 276 31 31 GLN H H 8.274 0.002 1 277 31 31 GLN HA H 4.326 0.012 1 278 31 31 GLN HB3 H 2.009 0.000 1 279 31 31 GLN HG2 H 2.364 0.000 1 280 31 31 GLN HG3 H 2.364 0.000 1 281 31 31 GLN C C 176.271 0.000 1 282 31 31 GLN CA C 56.220 0.018 1 283 31 31 GLN CB C 29.416 0.007 1 284 31 31 GLN CG C 33.321 0.000 1 285 31 31 GLN N N 119.787 0.075 1 286 32 32 GLN H H 8.478 0.002 1 287 32 32 GLN HA H 4.314 0.002 1 288 32 32 GLN HB2 H 1.970 0.000 1 289 32 32 GLN HB3 H 1.970 0.000 1 290 32 32 GLN HG2 H 2.358 0.015 1 291 32 32 GLN HG3 H 2.369 0.001 1 292 32 32 GLN C C 176.100 0.000 1 293 32 32 GLN CA C 56.433 0.041 1 294 32 32 GLN CB C 29.618 0.000 1 295 32 32 GLN CG C 33.907 0.000 1 296 32 32 GLN N N 121.402 0.115 1 297 33 33 GLN H H 8.422 0.002 1 298 33 33 GLN HA H 4.311 0.013 1 299 33 33 GLN HB2 H 1.991 0.015 1 300 33 33 GLN HB3 H 1.991 0.015 1 301 33 33 GLN HG2 H 2.359 0.005 1 302 33 33 GLN HG3 H 2.342 0.024 1 303 33 33 GLN C C 176.080 0.013 1 304 33 33 GLN CA C 56.217 0.018 1 305 33 33 GLN CB C 29.352 0.046 1 306 33 33 GLN CG C 33.907 0.000 1 307 33 33 GLN N N 121.673 0.080 1 308 34 34 LYS H H 8.389 0.003 1 309 34 34 LYS HA H 4.255 0.012 1 310 34 34 LYS HB2 H 1.680 0.006 1 311 34 34 LYS HB3 H 1.680 0.006 1 312 34 34 LYS HD2 H 1.674 0.000 1 313 34 34 LYS HD3 H 1.674 0.000 1 314 34 34 LYS HE2 H 3.002 0.001 1 315 34 34 LYS HE3 H 3.002 0.001 1 316 34 34 LYS HG2 H 1.410 0.013 1 317 34 34 LYS HG3 H 1.423 0.000 1 318 34 34 LYS C C 177.183 0.002 1 319 34 34 LYS CA C 56.644 0.016 1 320 34 34 LYS CB C 33.032 0.017 1 321 34 34 LYS CG C 24.493 0.000 1 322 34 34 LYS N N 122.805 0.062 1 323 35 35 GLY H H 8.489 0.002 1 324 35 35 GLY HA2 H 3.936 0.000 1 325 35 35 GLY HA3 H 3.936 0.000 1 326 35 35 GLY C C 174.335 0.000 1 327 35 35 GLY CA C 45.262 0.000 1 328 35 35 GLY N N 109.886 0.082 1 329 36 36 MET H H 8.183 0.003 1 330 36 36 MET HA H 4.523 0.012 1 331 36 36 MET HB2 H 2.135 0.010 1 332 36 36 MET HB3 H 2.135 0.010 1 333 36 36 MET HG2 H 2.608 0.014 1 334 36 36 MET HG3 H 2.608 0.014 1 335 36 36 MET C C 176.571 0.000 1 336 36 36 MET CA C 56.164 0.018 1 337 36 36 MET CB C 33.072 0.018 1 338 36 36 MET CG C 31.907 0.000 1 339 36 36 MET N N 119.878 0.091 1 340 37 37 MET H H 8.398 0.002 1 341 37 37 MET HA H 4.379 0.013 1 342 37 37 MET HB2 H 2.108 0.012 1 343 37 37 MET HB3 H 2.090 0.034 1 344 37 37 MET HG2 H 2.367 0.004 1 345 37 37 MET HG3 H 2.367 0.004 1 346 37 37 MET C C 176.360 0.015 1 347 37 37 MET CA C 55.961 0.018 1 348 37 37 MET CB C 32.681 0.018 1 349 37 37 MET CG C 33.665 0.000 1 350 37 37 MET N N 120.957 0.107 1 351 38 38 GLU H H 8.341 0.004 1 352 38 38 GLU HA H 4.222 0.017 1 353 38 38 GLU HB2 H 1.930 0.012 1 354 38 38 GLU HB3 H 1.930 0.012 1 355 38 38 GLU HG2 H 2.270 0.013 1 356 38 38 GLU HG3 H 2.270 0.013 1 357 38 38 GLU C C 176.485 0.000 1 358 38 38 GLU CA C 56.929 0.018 1 359 38 38 GLU CB C 30.265 0.018 1 360 38 38 GLU CG C 36.326 0.000 1 361 38 38 GLU N N 122.162 0.204 1 362 39 39 LYS H H 8.268 0.019 1 363 39 39 LYS HA H 4.240 0.022 1 364 39 39 LYS HB2 H 1.914 0.081 1 365 39 39 LYS HB3 H 1.914 0.081 1 366 39 39 LYS HD2 H 1.675 0.000 1 367 39 39 LYS HD3 H 1.675 0.000 1 368 39 39 LYS HE2 H 2.999 0.000 1 369 39 39 LYS HE3 H 2.999 0.000 1 370 39 39 LYS HG2 H 1.451 0.000 1 371 39 39 LYS HG3 H 1.451 0.000 1 372 39 39 LYS C C 176.714 0.000 1 373 39 39 LYS CA C 56.450 0.018 1 374 39 39 LYS CB C 32.850 0.017 1 375 39 39 LYS N N 122.255 0.127 1 376 40 40 ILE H H 8.176 0.002 1 377 40 40 ILE HA H 4.108 0.007 1 378 40 40 ILE HB H 1.852 0.006 1 379 40 40 ILE HD1 H 0.836 0.021 1 380 40 40 ILE HG12 H 1.200 0.008 2 381 40 40 ILE HG13 H 1.469 0.000 1 382 40 40 ILE HG2 H 0.909 0.018 1 383 40 40 ILE C C 176.163 0.000 1 384 40 40 ILE CA C 61.322 0.029 1 385 40 40 ILE CB C 38.714 0.044 1 386 40 40 ILE CD1 C 12.735 0.000 1 387 40 40 ILE CG1 C 26.797 0.000 1 388 40 40 ILE CG2 C 17.422 0.000 1 389 40 40 ILE N N 122.862 0.060 1 390 41 41 LYS H H 8.402 0.003 1 391 41 41 LYS HA H 4.282 0.030 1 392 41 41 LYS HB2 H 1.795 0.012 1 393 41 41 LYS HB3 H 1.795 0.012 1 394 41 41 LYS HD2 H 1.674 0.007 1 395 41 41 LYS HD3 H 1.674 0.007 1 396 41 41 LYS HE2 H 2.998 0.002 1 397 41 41 LYS HE3 H 2.998 0.002 1 398 41 41 LYS HG2 H 1.418 0.006 1 399 41 41 LYS HG3 H 1.418 0.006 1 400 41 41 LYS C C 176.276 0.000 1 401 41 41 LYS CA C 56.500 0.127 1 402 41 41 LYS CB C 33.000 0.032 1 403 41 41 LYS CD C 28.594 0.000 1 404 41 41 LYS CG C 24.493 0.000 1 405 41 41 LYS N N 126.015 0.088 1 406 42 42 GLU H H 8.371 0.002 1 407 42 42 GLU HA H 4.250 0.009 1 408 42 42 GLU HB2 H 1.921 0.008 1 409 42 42 GLU HB3 H 1.913 0.000 1 410 42 42 GLU HG2 H 2.245 0.013 1 411 42 42 GLU HG3 H 2.245 0.013 1 412 42 42 GLU C C 176.103 0.000 1 413 42 42 GLU CA C 56.656 0.017 1 414 42 42 GLU CB C 30.478 0.000 1 415 42 42 GLU CG C 36.251 0.000 1 416 42 42 GLU N N 122.694 0.104 1 417 43 43 LYS H H 8.301 0.002 1 418 43 43 LYS HA H 4.253 0.023 1 419 43 43 LYS HB3 H 1.666 0.000 1 420 43 43 LYS HD2 H 1.790 0.000 1 421 43 43 LYS HD3 H 1.790 0.000 1 422 43 43 LYS HE2 H 2.998 0.000 1 423 43 43 LYS HE3 H 2.998 0.000 1 424 43 43 LYS HG2 H 1.413 0.010 1 425 43 43 LYS HG3 H 1.424 0.000 1 426 43 43 LYS C C 176.576 0.000 1 427 43 43 LYS CA C 56.341 0.017 1 428 43 43 LYS CB C 33.067 0.000 1 429 43 43 LYS CG C 24.493 0.000 1 430 43 43 LYS N N 122.445 0.151 1 431 44 44 LEU H H 8.276 0.002 1 432 44 44 LEU HA H 4.595 0.014 1 433 44 44 LEU HB2 H 1.571 0.002 1 434 44 44 LEU HB3 H 1.563 0.006 1 435 44 44 LEU HD1 H 0.902 0.004 2 436 44 44 LEU HD2 H 0.929 0.024 2 437 44 44 LEU HG H 1.664 0.017 1 438 44 44 LEU C C 175.282 0.000 1 439 44 44 LEU CA C 53.084 0.014 1 440 44 44 LEU CB C 41.577 0.016 1 441 44 44 LEU CD1 C 23.321 0.000 1 442 44 44 LEU CD2 C 24.493 0.000 1 443 44 44 LEU CG C 27.008 0.000 1 444 44 44 LEU N N 125.211 0.054 1 445 45 45 PRO HA H 4.426 0.007 1 446 45 45 PRO HB2 H 2.305 0.000 1 447 45 45 PRO HB3 H 2.266 0.007 1 448 45 45 PRO HD2 H 3.712 0.003 1 449 45 45 PRO HD3 H 3.712 0.003 1 450 45 45 PRO HG2 H 1.920 0.000 1 451 45 45 PRO HG3 H 1.945 0.003 1 452 45 45 PRO C C 177.624 0.000 1 453 45 45 PRO CA C 63.687 0.017 1 454 45 45 PRO CB C 32.168 0.019 1 455 45 45 PRO CG C 27.377 0.000 1 456 46 46 GLY H H 8.478 0.003 1 457 46 46 GLY HA2 H 3.918 0.000 1 458 46 46 GLY HA3 H 3.918 0.000 1 459 46 46 GLY C C 173.709 0.000 1 460 46 46 GLY CA C 45.169 0.011 1 461 46 46 GLY N N 109.806 0.096 1 462 47 47 ALA H H 7.986 0.005 1 463 47 47 ALA HA H 4.327 0.012 1 464 47 47 ALA HB H 1.365 0.000 1 465 47 47 ALA HB H 1.366 0.001 1 466 47 47 ALA C C 176.841 0.000 1 467 47 47 ALA CA C 52.586 0.009 1 468 47 47 ALA CB C 19.441 0.017 1 469 47 47 ALA N N 123.926 0.052 1 470 48 48 HIS H H 8.045 0.002 1 471 48 48 HIS HA H 4.514 0.000 1 472 48 48 HIS HB2 H 3.150 0.000 1 473 48 48 HIS HB3 H 3.125 0.025 1 474 48 48 HIS C C 170.888 0.000 1 475 48 48 HIS CA C 56.872 0.050 1 476 48 48 HIS CB C 30.046 0.018 1 477 48 48 HIS N N 123.024 0.063 1 stop_ save_