data_6103 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Unexpected structure of the Ca2+-regulatory region from soybean calcium-dependent protein kinase-alpha ; _BMRB_accession_number 6103 _BMRB_flat_file_name bmr6103.str _Entry_type original _Submission_date 2004-02-19 _Accession_date 2004-02-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Weljie A. M. . 2 Vogel H. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 367 "13C chemical shifts" 202 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-03-01 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 6104 'CA2+-REGULATORY REGION (CLD)' stop_ _Original_release_date 2005-03-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Unexpected structure of the Ca2+-regulatory region from soybean calcium-dependent protein kinase-alpha' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15155727 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Weljie A. M. . 2 Vogel H. J. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 279 _Journal_issue 34 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 35494 _Page_last 35502 _Year 2004 _Details . loop_ _Keyword EF-hand helix-loop-helix calcium-binding 'calmodulin superfamily' stop_ save_ ################################## # Molecular system description # ################################## save_system_SK5 _Saveframe_category molecular_system _Mol_system_name 'Calcium-dependent protein kinase SK5 (E.C.2.7.1.-)' _Abbreviation_common 'Calcium-dependent protein kinase SK5 (E.C.2.7.1.-)' _Enzyme_commission_number E.C.2.7.1.- loop_ _Mol_system_component_name _Mol_label 'Calcium-dependent protein kinase SK5' $SK5 'CALCIUM (II) ION 1' $CA 'CALCIUM (II) ION 2' $CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SK5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Calcium-dependent protein kinase SK5' _Abbreviation_common SK5 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; HSSGHIDDDDKHMAERLSEE EIGGLKELFKMIDTDNSGTI TFDELKDGLKRVGSELMESE IKDLMDAADIDKSGTIDYGE FIAATVH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 HIS 2 1 SER 3 2 SER 4 3 GLY 5 4 HIS 6 5 ILE 7 6 ASP 8 7 ASP 9 8 ASP 10 9 ASP 11 10 LYS 12 11 HIS 13 12 MET 14 13 ALA 15 14 GLU 16 15 ARG 17 16 LEU 18 17 SER 19 18 GLU 20 19 GLU 21 20 GLU 22 21 ILE 23 22 GLY 24 23 GLY 25 24 LEU 26 25 LYS 27 26 GLU 28 27 LEU 29 28 PHE 30 29 LYS 31 30 MET 32 31 ILE 33 32 ASP 34 33 THR 35 34 ASP 36 35 ASN 37 36 SER 38 37 GLY 39 38 THR 40 39 ILE 41 40 THR 42 41 PHE 43 42 ASP 44 43 GLU 45 44 LEU 46 45 LYS 47 46 ASP 48 47 GLY 49 48 LEU 50 49 LYS 51 50 ARG 52 51 VAL 53 52 GLY 54 53 SER 55 54 GLU 56 55 LEU 57 56 MET 58 57 GLU 59 58 SER 60 59 GLU 61 60 ILE 62 61 LYS 63 62 ASP 64 63 LEU 65 64 MET 66 65 ASP 67 66 ALA 68 67 ALA 69 68 ASP 70 69 ILE 71 70 ASP 72 71 LYS 73 72 SER 74 73 GLY 75 74 THR 76 75 ILE 77 76 ASP 78 77 TYR 79 78 GLY 80 79 GLU 81 80 PHE 82 81 ILE 83 82 ALA 84 83 ALA 85 84 THR 86 85 VAL 87 86 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2013-11-03 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 1S6J "N-Terminal Region Of The Ca2+-Saturated Calcium Regulatory Domain (Cld) From Soybean Calcium-Dependent Protein Kinase- Alpha (C" 100.00 87 100.00 100.00 2.32e-52 GB AAK38161 "calcium-dependent protein kinase [Psophocarpus tetragonolobus]" 86.21 347 98.67 100.00 1.71e-40 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 11:33:06 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SK5 soybean 3847 Eukaryota Viridiplantae Glycine max 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 $SK5 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) PET-19B 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 $SK5 0.5 mM [U-15N] NaCl 200 mM 'natural abundance' CaCl2 10 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.6 loop_ _Task collection stop_ _Details Bruker save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.1 loop_ _Task processing stop_ _Details 'Delaglio and Bax' save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.04 loop_ _Task 'data analysis' stop_ _Details Johnson save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task 'structure solution' refinement stop_ _Details Brunger save_ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Task 'iterative matrix relaxation' stop_ _Details Nilges save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.9 . n/a temperature 303 . K 'ionic strength' 210 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 . . . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm . . . . . . 0.25 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm . . . . . . 0.10 $entry_citation $entry_citation 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Calcium-dependent protein kinase SK5' _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 SER HB3 H 3.868 . 2 2 1 2 SER HB2 H 4.485 . 2 3 2 3 SER N N 118.127 . 1 4 2 3 SER H H 8.541 . 1 5 2 3 SER CA C 58.710 . 1 6 2 3 SER HA H 4.451 . 1 7 2 3 SER HB3 H 3.789 . 2 8 3 4 GLY N N 110.451 . 1 9 3 4 GLY H H 8.455 . 1 10 3 4 GLY CA C 45.342 . 1 11 4 5 HIS N N 118.610 . 1 12 4 5 HIS H H 8.269 . 1 13 4 5 HIS CA C 55.654 . 1 14 4 5 HIS HA H 4.779 . 1 15 4 5 HIS HB3 H 3.217 . 2 16 4 5 HIS HB2 H 3.104 . 2 17 5 6 ILE N N 122.630 . 1 18 5 6 ILE H H 8.212 . 1 19 5 6 ILE CA C 61.247 . 1 20 5 6 ILE HA H 4.126 . 1 21 5 6 ILE HB H 1.809 . 1 22 5 6 ILE HG13 H 1.096 . 1 23 5 6 ILE HD1 H 0.835 . 1 24 6 7 ASP N N 124.113 . 1 25 6 7 ASP H H 8.513 . 1 26 6 7 ASP CA C 54.218 . 1 27 6 7 ASP HA H 4.603 . 1 28 6 7 ASP HB3 H 2.710 . 2 29 7 8 ASP N N 120.992 . 1 30 7 8 ASP H H 8.284 . 1 31 7 8 ASP CA C 54.905 . 1 32 9 10 ASP N N 120.591 . 1 33 9 10 ASP H H 8.269 . 1 34 9 10 ASP HA H 4.536 . 1 35 9 10 ASP HB3 H 2.716 . 2 36 10 11 LYS N N 120.670 . 1 37 10 11 LYS H H 8.135 . 1 38 10 11 LYS HA H 4.167 . 1 39 10 11 LYS HB3 H 1.756 . 2 40 10 11 LYS HG3 H 1.370 . 2 41 10 11 LYS HD2 H 1.663 . 2 42 11 12 HIS N N 117.768 . 1 43 11 12 HIS H H 8.325 . 1 44 11 12 HIS CA C 56.219 . 1 45 11 12 HIS HA H 4.641 . 1 46 11 12 HIS HB3 H 3.192 . 2 47 11 12 HIS HB2 H 3.319 . 2 48 12 13 MET N N 120.605 . 1 49 12 13 MET H H 8.238 . 1 50 12 13 MET CA C 56.713 . 1 51 12 13 MET HA H 4.316 . 1 52 12 13 MET CB C 32.855 . 1 53 12 13 MET HB3 H 2.060 . 2 54 12 13 MET HG3 H 2.529 . 2 55 12 13 MET HG2 H 2.593 . 2 56 12 13 MET HE H 2.066 . 1 57 12 13 MET C C 176.689 . 1 58 13 14 ALA N N 123.254 . 1 59 13 14 ALA H H 8.375 . 1 60 13 14 ALA CA C 53.561 . 1 61 13 14 ALA HA H 4.181 . 1 62 13 14 ALA CB C 18.924 . 1 63 13 14 ALA HB H 1.410 . 1 64 13 14 ALA C C 178.304 . 1 65 14 15 GLU N N 118.152 . 1 66 14 15 GLU H H 8.136 . 1 67 14 15 GLU CA C 57.180 . 1 68 14 15 GLU HA H 4.175 . 1 69 14 15 GLU CB C 30.133 . 1 70 14 15 GLU HB3 H 2.059 . 2 71 14 15 GLU HG3 H 2.320 . 2 72 14 15 GLU C C 176.834 . 1 73 15 16 ARG N N 120.117 . 1 74 15 16 ARG H H 8.017 . 1 75 15 16 ARG CA C 56.340 . 1 76 15 16 ARG HA H 4.367 . 1 77 15 16 ARG CB C 30.739 . 1 78 15 16 ARG HB3 H 1.900 . 2 79 15 16 ARG HG3 H 1.668 . 2 80 15 16 ARG HD2 H 1.397 . 2 81 15 16 ARG C C 176.449 . 1 82 16 17 LEU N N 121.992 . 1 83 16 17 LEU H H 8.006 . 1 84 16 17 LEU CA C 55.178 . 1 85 16 17 LEU HA H 4.399 . 1 86 16 17 LEU CB C 42.858 . 1 87 16 17 LEU HB3 H 1.528 . 2 88 16 17 LEU HB2 H 1.706 . 2 89 16 17 LEU HD1 H 0.825 . 2 90 16 17 LEU C C 177.244 . 1 91 17 18 SER N N 117.148 . 1 92 17 18 SER H H 8.571 . 1 93 17 18 SER CA C 58.201 . 1 94 17 18 SER HA H 4.458 . 1 95 17 18 SER CB C 64.671 . 1 96 17 18 SER HB3 H 4.187 . 2 97 17 18 SER HB2 H 3.981 . 2 98 17 18 SER C C 175.099 . 1 99 18 19 GLU N N 121.868 . 1 100 18 19 GLU H H 8.732 . 1 101 18 19 GLU CA C 58.675 . 1 102 18 19 GLU HA H 4.157 . 1 103 18 19 GLU CB C 29.721 . 1 104 18 19 GLU HB3 H 2.054 . 2 105 18 19 GLU HG3 H 2.343 . 2 106 18 19 GLU C C 178.353 . 1 107 19 20 GLU N N 119.467 . 1 108 19 20 GLU H H 8.515 . 1 109 19 20 GLU CA C 58.400 . 1 110 19 20 GLU HA H 4.170 . 1 111 19 20 GLU CB C 29.271 . 1 112 19 20 GLU HB3 H 2.059 . 2 113 19 20 GLU HG3 H 2.322 . 2 114 19 20 GLU C C 177.919 . 1 115 20 21 GLU N N 120.430 . 1 116 20 21 GLU H H 7.999 . 1 117 20 21 GLU CA C 57.835 . 1 118 20 21 GLU HA H 4.225 . 1 119 20 21 GLU CB C 30.479 . 1 120 20 21 GLU HB3 H 2.005 . 2 121 20 21 GLU HG3 H 2.325 . 2 122 20 21 GLU C C 177.871 . 1 123 21 22 ILE N N 125.703 . 1 124 21 22 ILE H H 8.021 . 1 125 21 22 ILE CA C 63.941 . 1 126 21 22 ILE CB C 38.616 . 1 127 21 22 ILE HB H 2.034 . 1 128 22 23 GLY N N 106.398 . 1 129 22 23 GLY H H 8.239 . 1 130 22 23 GLY CA C 47.200 . 1 131 22 23 GLY HA3 H 3.721 . 2 132 22 23 GLY HA2 H 3.975 . 2 133 23 24 GLY CA C 46.687 . 1 134 23 24 GLY C C 175.894 . 1 135 24 25 LEU N N 120.151 . 1 136 24 25 LEU H H 8.311 . 1 137 24 25 LEU CA C 59.206 . 1 138 24 25 LEU CB C 38.800 . 1 139 24 25 LEU C C 178.930 . 1 140 25 26 LYS N N 118.168 . 1 141 25 26 LYS H H 8.446 . 1 142 25 26 LYS CA C 57.054 . 1 143 25 26 LYS HA H 4.124 . 1 144 25 26 LYS CB C 32.145 . 1 145 25 26 LYS HB3 H 2.043 . 2 146 25 26 LYS C C 178.907 . 1 147 26 27 GLU N N 118.325 . 1 148 26 27 GLU H H 7.955 . 1 149 26 27 GLU CA C 59.129 . 1 150 26 27 GLU HA H 4.078 . 1 151 26 27 GLU CB C 28.921 . 1 152 26 27 GLU HB3 H 2.071 . 2 153 26 27 GLU HG3 H 2.420 . 2 154 27 28 LEU N N 121.767 . 1 155 27 28 LEU H H 8.196 . 1 156 27 28 LEU CA C 58.173 . 1 157 27 28 LEU HA H 4.149 . 1 158 27 28 LEU CB C 42.142 . 1 159 27 28 LEU HB3 H 1.731 . 2 160 27 28 LEU HD1 H 1.000 . 2 161 27 28 LEU HD2 H 0.950 . 2 162 27 28 LEU C C 177.219 . 1 163 28 29 PHE N N 119.350 . 1 164 28 29 PHE H H 8.440 . 1 165 28 29 PHE CA C 62.224 . 1 166 28 29 PHE HA H 3.106 . 1 167 28 29 PHE CB C 39.220 . 1 168 28 29 PHE HB3 H 2.758 . 2 169 28 29 PHE HB2 H 3.258 . 2 170 28 29 PHE HD1 H 7.097 . 3 171 28 29 PHE HE1 H 6.966 . 3 172 28 29 PHE HE2 H 6.509 . 3 173 28 29 PHE C C 176.690 . 1 174 29 30 LYS N N 116.200 . 1 175 29 30 LYS H H 7.932 . 1 176 29 30 LYS CA C 59.189 . 1 177 29 30 LYS HA H 3.902 . 1 178 29 30 LYS CB C 32.599 . 1 179 29 30 LYS HB3 H 1.891 . 2 180 29 30 LYS HG3 H 1.575 . 2 181 29 30 LYS HD2 H 1.700 . 2 182 29 30 LYS HE2 H 2.973 . 2 183 29 30 LYS C C 178.328 . 1 184 30 31 MET N N 117.164 . 1 185 30 31 MET H H 7.755 . 1 186 30 31 MET CA C 58.139 . 1 187 30 31 MET HA H 3.940 . 1 188 30 31 MET CB C 32.599 . 1 189 30 31 MET HB3 H 2.129 . 2 190 30 31 MET HB2 H 2.308 . 2 191 30 31 MET HG2 H 2.431 . 2 192 30 31 MET HE H 2.034 . 1 193 30 31 MET C C 177.533 . 1 194 31 32 ILE N N 117.596 . 1 195 31 32 ILE H H 7.474 . 1 196 31 32 ILE CA C 63.417 . 1 197 31 32 ILE HA H 3.602 . 1 198 31 32 ILE CB C 38.162 . 1 199 31 32 ILE HB H 1.420 . 1 200 31 32 ILE HG13 H 1.873 . 1 201 31 32 ILE HG12 H 0.766 . 1 202 31 32 ILE HD1 H 0.654 . 1 203 31 32 ILE HG2 H 0.766 . 1 204 31 32 ILE C C 176.931 . 1 205 32 33 ASP N N 120.087 . 1 206 32 33 ASP H H 7.835 . 1 207 32 33 ASP CA C 52.794 . 1 208 32 33 ASP HA H 4.462 . 1 209 32 33 ASP CB C 38.768 . 1 210 32 33 ASP HB3 H 2.533 . 2 211 32 33 ASP HB2 H 1.478 . 2 212 32 33 ASP C C 177.316 . 1 213 33 34 THR N N 117.304 . 1 214 33 34 THR H H 8.091 . 1 215 33 34 THR CA C 64.684 . 1 216 33 34 THR HA H 4.298 . 1 217 33 34 THR CB C 68.912 . 1 218 33 34 THR HB H 3.988 . 1 219 33 34 THR HG2 H 1.290 . 1 220 33 34 THR C C 175.967 . 1 221 34 35 ASP N N 117.308 . 1 222 34 35 ASP H H 7.730 . 1 223 34 35 ASP CA C 52.419 . 1 224 34 35 ASP HA H 4.737 . 1 225 34 35 ASP CB C 39.525 . 1 226 34 35 ASP HB3 H 3.084 . 2 227 34 35 ASP HB2 H 2.679 . 2 228 34 35 ASP C C 176.545 . 1 229 35 36 ASN N N 115.815 . 1 230 35 36 ASN H H 8.157 . 1 231 35 36 ASN CA C 54.538 . 1 232 35 36 ASN HA H 4.339 . 1 233 35 36 ASN CB C 37.556 . 1 234 35 36 ASN HB3 H 3.079 . 2 235 35 36 ASN HB2 H 2.749 . 2 236 35 36 ASN C C 175.099 . 1 237 36 37 SER N N 114.611 . 1 238 36 37 SER H H 8.608 . 1 239 36 37 SER CA C 60.140 . 1 240 36 37 SER HA H 4.260 . 1 241 36 37 SER CB C 64.822 . 1 242 36 37 SER HB3 H 3.967 . 2 243 36 37 SER C C 176.714 . 1 244 37 38 GLY N N 116.969 . 1 245 37 38 GLY H H 11.077 . 1 246 37 38 GLY CA C 45.579 . 1 247 37 38 GLY HA3 H 4.412 . 2 248 37 38 GLY HA2 H 3.697 . 2 249 37 38 GLY C C 173.026 . 1 250 38 39 THR N N 107.714 . 1 251 38 39 THR H H 7.738 . 1 252 38 39 THR CA C 58.214 . 1 253 38 39 THR HA H 5.366 . 1 254 38 39 THR CB C 73.002 . 1 255 38 39 THR HB H 3.815 . 1 256 38 39 THR HG2 H 1.160 . 1 257 38 39 THR C C 172.930 . 1 258 39 40 ILE N N 105.899 . 1 259 39 40 ILE H H 9.712 . 1 260 39 40 ILE CA C 60.012 . 1 261 39 40 ILE HA H 4.990 . 1 262 39 40 ILE CB C 40.628 . 1 263 39 40 ILE HB H 1.728 . 1 264 39 40 ILE HG13 H 0.317 . 1 265 39 40 ILE HG12 H 0.944 . 1 266 39 40 ILE HD1 H 0.098 . 1 267 39 40 ILE HG2 H 0.829 . 1 268 39 40 ILE C C 176.593 . 1 269 40 41 THR N N 119.007 . 1 270 40 41 THR H H 8.724 . 1 271 40 41 THR CA C 60.056 . 1 272 40 41 THR HA H 4.873 . 1 273 40 41 THR CB C 71.033 . 1 274 40 41 THR HB H 4.648 . 1 275 40 41 THR HG2 H 1.261 . 1 276 40 41 THR C C 174.689 . 1 277 41 42 PHE N N 122.033 . 1 278 41 42 PHE H H 9.468 . 1 279 41 42 PHE CA C 61.893 . 1 280 41 42 PHE HA H 4.450 . 1 281 41 42 PHE CB C 38.768 . 1 282 41 42 PHE HB3 H 3.069 . 2 283 41 42 PHE HB2 H 3.393 . 2 284 41 42 PHE HD1 H 7.315 . 3 285 41 42 PHE HE1 H 7.229 . 3 286 41 42 PHE HZ H 7.229 . 1 287 41 42 PHE HE2 H 7.385 . 3 288 41 42 PHE C C 176.762 . 1 289 42 43 ASP N N 116.547 . 1 290 42 43 ASP H H 8.403 . 1 291 42 43 ASP CA C 57.809 . 1 292 42 43 ASP HA H 4.091 . 1 293 42 43 ASP CB C 40.282 . 1 294 42 43 ASP HB3 H 2.481 . 2 295 42 43 ASP HB2 H 2.622 . 2 296 42 43 ASP C C 178.594 . 1 297 43 44 GLU N N 118.145 . 1 298 43 44 GLU H H 7.602 . 1 299 43 44 GLU CA C 59.054 . 1 300 43 44 GLU HA H 4.068 . 1 301 43 44 GLU CB C 30.024 . 1 302 43 44 GLU HB3 H 2.096 . 2 303 43 44 GLU HB2 H 2.356 . 2 304 43 44 GLU HG3 H 2.366 . 2 305 43 44 GLU HG2 H 2.505 . 2 306 43 44 GLU C C 180.349 . 1 307 44 45 LEU N N 123.231 . 1 308 44 45 LEU H H 8.610 . 1 309 44 45 LEU CA C 58.285 . 1 310 44 45 LEU HA H 3.855 . 1 311 44 45 LEU CB C 41.797 . 1 312 44 45 LEU HB3 H 1.971 . 2 313 44 45 LEU HB2 H 1.415 . 2 314 44 45 LEU HG H 1.502 . 1 315 44 45 LEU HD1 H 0.901 . 2 316 44 45 LEU HD2 H 0.797 . 2 317 44 45 LEU C C 177.533 . 1 318 45 46 LYS N N 117.684 . 1 319 45 46 LYS H H 8.387 . 1 320 45 46 LYS CA C 60.294 . 1 321 45 46 LYS HA H 3.781 . 1 322 45 46 LYS CB C 32.102 . 1 323 45 46 LYS HB3 H 1.414 . 2 324 45 46 LYS HG3 H 1.164 . 2 325 45 46 LYS HD2 H 1.516 . 2 326 45 46 LYS C C 178.859 . 1 327 46 47 ASP N N 119.091 . 1 328 46 47 ASP H H 8.124 . 1 329 46 47 ASP CA C 57.290 . 1 330 46 47 ASP HA H 4.374 . 1 331 46 47 ASP CB C 40.737 . 1 332 46 47 ASP HB3 H 2.567 . 2 333 46 47 ASP HB2 H 2.679 . 2 334 46 47 ASP C C 179.172 . 1 335 47 48 GLY N N 109.064 . 1 336 47 48 GLY H H 8.787 . 1 337 47 48 GLY CA C 47.247 . 1 338 47 48 GLY HA3 H 3.864 . 2 339 47 48 GLY HA2 H 3.583 . 2 340 47 48 GLY C C 174.954 . 1 341 48 49 LEU N N 120.047 . 1 342 48 49 LEU H H 8.216 . 1 343 48 49 LEU CA C 57.450 . 1 344 48 49 LEU HA H 4.333 . 1 345 48 49 LEU CB C 39.525 . 1 346 48 49 LEU HB3 H 1.886 . 2 347 48 49 LEU HB2 H 1.439 . 2 348 48 49 LEU HD1 H 0.778 . 2 349 48 49 LEU C C 179.076 . 1 350 49 50 LYS N N 119.653 . 1 351 49 50 LYS H H 7.579 . 1 352 49 50 LYS CA C 59.278 . 1 353 49 50 LYS HA H 4.148 . 1 354 49 50 LYS CB C 31.799 . 1 355 49 50 LYS HB3 H 1.993 . 2 356 49 50 LYS HG3 H 1.445 . 2 357 49 50 LYS HD2 H 1.755 . 2 358 49 50 LYS C C 180.471 . 1 359 50 51 ARG N N 120.445 . 1 360 50 51 ARG H H 7.918 . 1 361 50 51 ARG CA C 59.494 . 1 362 50 51 ARG HA H 4.098 . 1 363 50 51 ARG CB C 30.285 . 1 364 50 51 ARG HB3 H 2.021 . 2 365 50 51 ARG HB2 H 1.835 . 2 366 50 51 ARG HG3 H 1.645 . 2 367 50 51 ARG HD3 H 3.324 . 2 368 50 51 ARG HD2 H 3.174 . 2 369 50 51 ARG C C 178.088 . 1 370 51 52 VAL N N 108.758 . 1 371 51 52 VAL H H 7.348 . 1 372 51 52 VAL CA C 61.075 . 1 373 51 52 VAL HA H 4.312 . 1 374 51 52 VAL HB H 2.031 . 1 375 51 52 VAL HG2 H 0.958 . 2 376 51 52 VAL HG1 H 0.783 . 2 377 51 52 VAL C C 175.653 . 1 378 52 53 GLY N N 108.177 . 1 379 52 53 GLY H H 7.696 . 1 380 52 53 GLY CA C 46.032 . 1 381 52 53 GLY HA3 H 4.118 . 2 382 52 53 GLY HA2 H 3.818 . 2 383 52 53 GLY C C 175.122 . 1 384 53 54 SER N N 113.382 . 1 385 53 54 SER H H 7.975 . 1 386 53 54 SER CA C 59.143 . 1 387 53 54 SER HA H 4.192 . 1 388 53 54 SER CB C 64.822 . 1 389 53 54 SER HB3 H 3.540 . 2 390 53 54 SER HB2 H 3.759 . 2 391 53 54 SER C C 176.256 . 1 392 54 55 GLU N N 126.749 . 1 393 54 55 GLU H H 9.073 . 1 394 54 55 GLU CA C 55.939 . 1 395 54 55 GLU HA H 4.392 . 1 396 54 55 GLU CB C 29.527 . 1 397 54 55 GLU HB3 H 2.274 . 2 398 54 55 GLU HB2 H 1.847 . 2 399 54 55 GLU HG3 H 2.315 . 2 400 54 55 GLU HG2 H 2.280 . 2 401 54 55 GLU C C 176.593 . 1 402 55 56 LEU N N 122.010 . 1 403 55 56 LEU H H 7.929 . 1 404 55 56 LEU CA C 55.996 . 1 405 55 56 LEU HA H 4.246 . 1 406 55 56 LEU CB C 42.445 . 1 407 55 56 LEU HB3 H 1.538 . 2 408 55 56 LEU HB2 H 1.338 . 2 409 55 56 LEU HG H 1.659 . 1 410 55 56 LEU HD1 H 0.783 . 2 411 55 56 LEU C C 177.533 . 1 412 56 57 MET N N 121.152 . 1 413 56 57 MET H H 9.312 . 1 414 56 57 MET CA C 54.664 . 1 415 56 57 MET HA H 4.586 . 1 416 56 57 MET CB C 34.526 . 1 417 56 57 MET HB3 H 2.356 . 2 418 56 57 MET HG3 H 2.825 . 2 419 56 57 MET HG2 H 2.690 . 2 420 56 57 MET HE H 2.081 . 1 421 56 57 MET C C 177.919 . 1 422 57 58 GLU N N 123.235 . 1 423 57 58 GLU H H 9.093 . 1 424 57 58 GLU CA C 61.778 . 1 425 57 58 GLU HA H 3.873 . 1 426 57 58 GLU CB C 29.376 . 1 427 57 58 GLU HB3 H 2.198 . 2 428 57 58 GLU HB2 H 2.160 . 2 429 57 58 GLU HG3 H 2.398 . 2 430 57 58 GLU C C 178.786 . 1 431 58 59 SER N N 112.803 . 1 432 58 59 SER H H 8.770 . 1 433 58 59 SER CA C 61.475 . 1 434 58 59 SER HA H 4.157 . 1 435 58 59 SER HB3 H 3.966 . 2 436 58 59 SER HB2 H 3.933 . 2 437 58 59 SER C C 176.690 . 1 438 59 60 GLU N N 122.113 . 1 439 59 60 GLU H H 7.051 . 1 440 59 60 GLU CA C 58.529 . 1 441 59 60 GLU HA H 4.292 . 1 442 59 60 GLU CB C 30.781 . 1 443 59 60 GLU HB3 H 2.040 . 2 444 59 60 GLU HB2 H 2.546 . 2 445 59 60 GLU HG3 H 2.290 . 2 446 59 60 GLU C C 179.548 . 1 447 60 61 ILE N N 122.920 . 1 448 60 61 ILE H H 8.213 . 1 449 60 61 ILE CA C 65.806 . 1 450 60 61 ILE HA H 3.563 . 1 451 60 61 ILE CB C 37.598 . 1 452 60 61 ILE HB H 2.052 . 1 453 60 61 ILE HG13 H 1.816 . 1 454 60 61 ILE HG12 H 0.732 . 1 455 60 61 ILE HD1 H 0.671 . 1 456 60 61 ILE HG2 H 0.771 . 1 457 60 61 ILE C C 177.750 . 1 458 61 62 LYS N N 121.798 . 1 459 61 62 LYS H H 8.447 . 1 460 61 62 LYS CA C 59.885 . 1 461 61 62 LYS HA H 3.969 . 1 462 61 62 LYS CB C 31.648 . 1 463 61 62 LYS HB3 H 2.036 . 2 464 61 62 LYS HB2 H 1.864 . 2 465 61 62 LYS HG3 H 1.340 . 2 466 61 62 LYS HG2 H 1.400 . 2 467 61 62 LYS HD3 H 1.564 . 2 468 61 62 LYS HD2 H 1.340 . 2 469 61 62 LYS HE2 H 2.803 . 2 470 61 62 LYS C C 178.184 . 1 471 62 63 ASP N N 118.688 . 1 472 62 63 ASP H H 7.828 . 1 473 62 63 ASP CA C 57.595 . 1 474 62 63 ASP HA H 4.386 . 1 475 62 63 ASP CB C 40.282 . 1 476 62 63 ASP HB3 H 2.832 . 2 477 62 63 ASP HB2 H 2.694 . 2 478 62 63 ASP C C 178.883 . 1 479 63 64 LEU N N 122.604 . 1 480 63 64 LEU H H 7.808 . 1 481 63 64 LEU CA C 58.276 . 1 482 63 64 LEU HA H 4.105 . 1 483 63 64 LEU CB C 41.949 . 1 484 63 64 LEU HB3 H 1.697 . 2 485 63 64 LEU HD2 H 0.806 . 2 486 63 64 LEU C C 177.774 . 1 487 64 65 MET N N 119.459 . 1 488 64 65 MET H H 8.348 . 1 489 64 65 MET CA C 58.774 . 1 490 64 65 MET HA H 4.027 . 1 491 64 65 MET CB C 31.648 . 1 492 64 65 MET HB3 H 1.942 . 2 493 64 65 MET HB2 H 2.465 . 2 494 64 65 MET HG3 H 2.808 . 2 495 64 65 MET HG2 H 2.510 . 2 496 64 65 MET HE H 2.040 . 1 497 64 65 MET C C 177.316 . 1 498 65 66 ASP N N 116.896 . 1 499 65 66 ASP H H 8.376 . 1 500 65 66 ASP CA C 57.000 . 1 501 65 66 ASP HA H 4.329 . 1 502 65 66 ASP CB C 40.585 . 1 503 65 66 ASP HB3 H 2.730 . 2 504 65 66 ASP HB2 H 2.640 . 2 505 65 66 ASP C C 178.594 . 1 506 66 67 ALA N N 119.869 . 1 507 66 67 ALA H H 7.887 . 1 508 66 67 ALA CA C 53.968 . 1 509 66 67 ALA HA H 4.091 . 1 510 66 67 ALA CB C 18.772 . 1 511 66 67 ALA HB H 1.391 . 1 512 66 67 ALA C C 179.244 . 1 513 67 68 ALA N N 117.144 . 1 514 67 68 ALA H H 8.228 . 1 515 67 68 ALA CA C 52.706 . 1 516 67 68 ALA HA H 4.362 . 1 517 67 68 ALA CB C 19.875 . 1 518 67 68 ALA HB H 1.330 . 1 519 67 68 ALA C C 179.148 . 1 520 68 69 ASP N N 116.851 . 1 521 68 69 ASP H H 8.065 . 1 522 68 69 ASP CA C 52.779 . 1 523 68 69 ASP HA H 4.774 . 1 524 68 69 ASP CB C 38.616 . 1 525 68 69 ASP HB3 H 3.001 . 2 526 68 69 ASP HB2 H 2.364 . 2 527 68 69 ASP C C 177.866 . 1 528 69 70 ILE N N 125.685 . 1 529 69 70 ILE H H 8.074 . 1 530 69 70 ILE CA C 63.936 . 1 531 69 70 ILE HA H 3.904 . 1 532 69 70 ILE CB C 38.658 . 1 533 69 70 ILE HB H 2.034 . 1 534 69 70 ILE HG13 H 1.426 . 1 535 69 70 ILE HG12 H 1.654 . 1 536 69 70 ILE HD1 H 0.941 . 1 537 69 70 ILE HG2 H 1.008 . 1 538 69 70 ILE C C 177.509 . 1 539 70 71 ASP N N 116.258 . 1 540 70 71 ASP H H 7.937 . 1 541 70 71 ASP CA C 52.704 . 1 542 70 71 ASP HA H 4.643 . 1 543 70 71 ASP CB C 39.719 . 1 544 70 71 ASP HB3 H 3.118 . 2 545 70 71 ASP HB2 H 2.673 . 2 546 70 71 ASP C C 175.846 . 1 547 71 72 LYS N N 115.703 . 1 548 71 72 LYS H H 7.868 . 1 549 71 72 LYS CA C 57.088 . 1 550 71 72 LYS HA H 3.900 . 1 551 71 72 LYS CB C 28.812 . 1 552 71 72 LYS HB3 H 1.965 . 2 553 71 72 LYS HG3 H 1.385 . 2 554 71 72 LYS HG2 H 1.439 . 2 555 71 72 LYS HD3 H 1.740 . 2 556 71 72 LYS HD2 H 1.676 . 2 557 71 72 LYS HE2 H 3.022 . 2 558 71 72 LYS C C 176.303 . 1 559 72 73 SER N N 115.332 . 1 560 72 73 SER H H 8.863 . 1 561 72 73 SER CA C 59.851 . 1 562 72 73 SER HA H 4.317 . 1 563 72 73 SER CB C 65.125 . 1 564 72 73 SER HB3 H 3.984 . 2 565 72 73 SER HB2 H 4.262 . 2 566 72 73 SER C C 176.641 . 1 567 73 74 GLY N N 116.512 . 1 568 73 74 GLY H H 10.743 . 1 569 73 74 GLY CA C 45.388 . 1 570 73 74 GLY HA3 H 4.317 . 2 571 73 74 GLY HA2 H 3.546 . 2 572 73 74 GLY C C 173.050 . 1 573 74 75 THR N N 106.731 . 1 574 74 75 THR H H 7.580 . 1 575 74 75 THR CA C 58.098 . 1 576 74 75 THR HA H 4.871 . 1 577 74 75 THR CB C 73.650 . 1 578 74 75 THR HB H 3.770 . 1 579 74 75 THR HG2 H 1.079 . 1 580 74 75 THR C C 173.267 . 1 581 75 76 ILE N N 126.205 . 1 582 75 76 ILE H H 9.710 . 1 583 75 76 ILE CA C 59.463 . 1 584 75 76 ILE HA H 5.158 . 1 585 75 76 ILE CB C 39.979 . 1 586 75 76 ILE HB H 2.028 . 1 587 75 76 ILE HG13 H 1.709 . 1 588 75 76 ILE HG12 H 1.085 . 1 589 75 76 ILE HD1 H 0.946 . 1 590 75 76 ILE HG2 H 1.273 . 1 591 75 76 ILE C C 176.256 . 1 592 76 77 ASP N N 106.911 . 1 593 76 77 ASP H H 9.161 . 1 594 76 77 ASP CA C 52.525 . 1 595 76 77 ASP HA H 5.330 . 1 596 76 77 ASP CB C 41.797 . 1 597 76 77 ASP HB3 H 3.343 . 2 598 76 77 ASP HB2 H 2.548 . 2 599 76 77 ASP C C 175.581 . 1 600 77 78 TYR N N 119.442 . 1 601 77 78 TYR H H 8.764 . 1 602 77 78 TYR CA C 62.453 . 1 603 77 78 TYR HA H 3.620 . 1 604 77 78 TYR CB C 38.052 . 1 605 77 78 TYR HB3 H 2.572 . 2 606 77 78 TYR HB2 H 2.296 . 2 607 77 78 TYR HD1 H 6.274 . 3 608 77 78 TYR HE1 H 7.250 . 3 609 77 78 TYR C C 176.858 . 1 610 78 79 GLY N N 106.042 . 1 611 78 79 GLY H H 8.378 . 1 612 78 79 GLY CA C 47.232 . 1 613 78 79 GLY HA3 H 3.567 . 2 614 78 79 GLY HA2 H 3.913 . 2 615 79 80 GLU N N 122.599 . 1 616 79 80 GLU H H 8.600 . 1 617 79 80 GLU CA C 58.485 . 1 618 79 80 GLU HA H 4.181 . 1 619 79 80 GLU HB3 H 2.535 . 2 620 79 80 GLU HB2 H 2.272 . 2 621 79 80 GLU HG3 H 2.932 . 2 622 79 80 GLU HG2 H 2.407 . 2 623 79 80 GLU C C 179.792 . 1 624 80 81 PHE N N 122.302 . 1 625 80 81 PHE H H 8.916 . 1 626 80 81 PHE CA C 62.184 . 1 627 80 81 PHE HA H 3.942 . 1 628 80 81 PHE CB C 39.889 . 1 629 80 81 PHE HB3 H 3.290 . 2 630 80 81 PHE HB2 H 3.379 . 2 631 80 81 PHE HD1 H 7.030 . 3 632 80 81 PHE HE1 H 7.000 . 3 633 80 81 PHE HZ H 7.025 . 1 634 80 81 PHE C C 177.723 . 1 635 81 82 ILE N N 118.989 . 1 636 81 82 ILE H H 8.391 . 1 637 81 82 ILE HA H 3.520 . 1 638 81 82 ILE HB H 1.771 . 1 639 81 82 ILE HD1 H 0.580 . 1 640 82 83 ALA N N 120.745 . 1 641 82 83 ALA H H 7.729 . 1 642 82 83 ALA HA H 3.971 . 1 643 82 83 ALA HB H 1.465 . 1 644 82 83 ALA C C 179.670 . 1 645 83 84 ALA N N 117.834 . 1 646 83 84 ALA H H 7.859 . 1 647 83 84 ALA CA C 53.839 . 1 648 83 84 ALA HA H 4.228 . 1 649 83 84 ALA HB H 1.404 . 1 stop_ save_