data_25345 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Second calciumbinding domain from P. falciparum CDPK3 ; _BMRB_accession_number 25345 _BMRB_flat_file_name bmr25345.str _Entry_type original _Submission_date 2014-11-14 _Accession_date 2014-11-14 _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 Lundstrom Patrik . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 84 "13C chemical shifts" 245 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-08-19 update BMRB 'update entry citation' 2014-12-16 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25344 'CaM Tr2C, monomer' stop_ _Original_release_date 2015-08-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Fast and accurate resonance assignment of small-to-large proteins by combining automated and manual approaches ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25569628 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Niklasson Markus . . 2 Ahlner Alexandra . . 3 Andresen Cecilia . . 4 Marsh Joseph A. . 5 Lundstrom Patrik . . stop_ _Journal_abbreviation 'PLOS Comput. Biol.' _Journal_volume 11 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e1004022 _Page_last e1004022 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PfCDPK3 CLD(B)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CLD(B) $PfCDPK3_CLD(B) 'Calcium Ion' $entity_CA 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_PfCDPK3_CLD(B) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PfCDPK3_CLD(B) _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; SGVDLGTENLYFQNQLSKKL IYCAFRVFDVDNDGEITTAE LAHILYNGNKKGNITQRDVN RVKRMIRDVDKNNDGKIDFH EFSEMMKLKF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 473 SER 2 474 GLY 3 475 VAL 4 476 ASP 5 477 LEU 6 478 GLY 7 479 THR 8 480 GLU 9 481 ASN 10 482 LEU 11 483 TYR 12 484 PHE 13 485 GLN 14 486 ASN 15 487 GLN 16 488 LEU 17 489 SER 18 490 LYS 19 491 LYS 20 492 LEU 21 493 ILE 22 494 TYR 23 495 CYS 24 496 ALA 25 497 PHE 26 498 ARG 27 499 VAL 28 500 PHE 29 501 ASP 30 502 VAL 31 503 ASP 32 504 ASN 33 505 ASP 34 506 GLY 35 507 GLU 36 508 ILE 37 509 THR 38 510 THR 39 511 ALA 40 512 GLU 41 513 LEU 42 514 ALA 43 515 HIS 44 516 ILE 45 517 LEU 46 518 TYR 47 519 ASN 48 520 GLY 49 521 ASN 50 522 LYS 51 523 LYS 52 524 GLY 53 525 ASN 54 526 ILE 55 527 THR 56 528 GLN 57 529 ARG 58 530 ASP 59 531 VAL 60 532 ASN 61 533 ARG 62 534 VAL 63 535 LYS 64 536 ARG 65 537 MET 66 538 ILE 67 539 ARG 68 540 ASP 69 541 VAL 70 542 ASP 71 543 LYS 72 544 ASN 73 545 ASN 74 546 ASP 75 547 GLY 76 548 LYS 77 549 ILE 78 550 ASP 79 551 PHE 80 552 HIS 81 553 GLU 82 554 PHE 83 555 SER 84 556 GLU 85 557 MET 86 558 MET 87 559 LYS 88 560 LEU 89 561 LYS 90 562 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'CALCIUM ION' _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . 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 _Strain $PfCDPK3_CLD(B) 'E. Coli' 469008 Bacteria . Escherichia coli BL21(DE3) 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 $PfCDPK3_CLD(B) 'recombinant technology' . Escherichia coli BL21(DE3) N.A. 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 $PfCDPK3_CLD(B) 0.5 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' glycerol 5 % 'natural abundance' TRIS 10 mM 'natural abundance' NaCl 100 mM 'natural abundance' CaCl2 4 mM 'natural abundance' TCEP 2 mM 'natural abundance' DTT 4 mM 'natural abundance' NaN3 100 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_COMPASS _Saveframe_category software _Name COMPASS _Version . loop_ _Vendor _Address _Electronic_address Goddard . . 'Niklasson, Ahlner, Andresen, Marsh, Lundstrom' . http://www.liu.se/forskning/foass/tidigare-foass/patrik-lundstrom/software?l=en stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address 'Goddard, T.D. and Kneller G.D.' . https://www.cgl.ucsf.edu/home/sparky/ stop_ loop_ _Task 'peak picking' visulaization 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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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' 114 . mM pH 7.1 . 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 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_ _Software_label $COMPASS $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HN(CA)CO' '3D HNCACB' '3D CBCA(CO)NH' 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 CLD(B) _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 1 473 1 SER C C 174.980 0.000 1 2 473 1 SER CB C 63.662 0.000 1 3 474 2 GLY H H 8.411 0.003 1 4 474 2 GLY C C 174.022 0.020 1 5 474 2 GLY CA C 45.416 0.047 1 6 474 2 GLY N N 110.668 0.041 1 7 475 3 VAL H H 7.884 0.000 1 8 475 3 VAL C C 175.614 0.011 1 9 475 3 VAL CA C 62.069 0.028 1 10 475 3 VAL CB C 33.109 0.001 1 11 475 3 VAL N N 118.720 0.021 1 12 476 4 ASP H H 8.391 0.002 1 13 476 4 ASP C C 176.178 0.000 1 14 476 4 ASP CA C 54.266 0.002 1 15 476 4 ASP CB C 41.434 0.032 1 16 476 4 ASP N N 123.897 0.020 1 17 477 5 LEU H H 8.343 0.002 1 18 477 5 LEU C C 178.163 0.005 1 19 477 5 LEU CA C 55.386 0.010 1 20 477 5 LEU CB C 42.224 0.079 1 21 477 5 LEU N N 123.700 0.016 1 22 478 6 GLY H H 8.542 0.002 1 23 478 6 GLY C C 174.792 0.014 1 24 478 6 GLY CA C 45.782 0.047 1 25 478 6 GLY N N 109.232 0.028 1 26 479 7 THR H H 7.973 0.002 1 27 479 7 THR C C 174.907 0.025 1 28 479 7 THR CA C 62.061 0.011 1 29 479 7 THR CB C 69.597 0.050 1 30 479 7 THR N N 112.737 0.014 1 31 480 8 GLU H H 8.523 0.002 1 32 480 8 GLU C C 176.194 0.006 1 33 480 8 GLU CA C 57.161 0.005 1 34 480 8 GLU CB C 30.127 0.006 1 35 480 8 GLU N N 122.705 0.005 1 36 481 9 ASN H H 8.365 0.003 1 37 481 9 ASN C C 174.877 0.006 1 38 481 9 ASN CA C 53.403 0.009 1 39 481 9 ASN CB C 38.919 0.044 1 40 481 9 ASN N N 119.013 0.018 1 41 482 10 LEU H H 7.995 0.003 1 42 482 10 LEU C C 176.760 0.007 1 43 482 10 LEU CA C 55.371 0.009 1 44 482 10 LEU CB C 42.466 0.015 1 45 482 10 LEU N N 121.981 0.009 1 46 483 11 TYR H H 7.955 0.001 1 47 483 11 TYR C C 175.236 0.002 1 48 483 11 TYR CA C 57.650 0.048 1 49 483 11 TYR CB C 38.823 0.058 1 50 483 11 TYR N N 119.488 0.009 1 51 484 12 PHE H H 7.970 0.001 1 52 484 12 PHE C C 174.500 0.004 1 53 484 12 PHE CA C 57.406 0.040 1 54 484 12 PHE CB C 39.678 0.005 1 55 484 12 PHE N N 121.236 0.041 1 56 485 13 GLN H H 7.739 0.001 1 57 485 13 GLN C C 180.225 0.000 1 58 485 13 GLN CA C 57.446 0.000 1 59 485 13 GLN CB C 30.700 0.000 1 60 485 13 GLN N N 126.037 0.009 1 61 487 15 GLN C C 177.726 0.000 1 62 487 15 GLN CA C 57.877 0.000 1 63 487 15 GLN CB C 28.504 0.000 1 64 488 16 LEU H H 8.278 0.004 1 65 488 16 LEU C C 178.167 0.000 1 66 488 16 LEU CA C 57.913 0.036 1 67 488 16 LEU CB C 41.756 0.216 1 68 488 16 LEU N N 122.283 0.053 1 69 489 17 SER H H 8.443 0.002 1 70 489 17 SER CA C 62.461 0.000 1 71 489 17 SER N N 114.293 0.010 1 72 490 18 LYS CA C 59.642 0.000 1 73 491 19 LYS H H 7.579 0.010 1 74 491 19 LYS C C 179.038 0.002 1 75 491 19 LYS CB C 32.731 0.000 1 76 491 19 LYS N N 119.711 0.000 1 77 492 20 LEU H H 7.787 0.012 1 78 492 20 LEU C C 178.270 0.035 1 79 492 20 LEU N N 119.000 0.000 1 80 493 21 ILE H H 7.767 0.011 1 81 493 21 ILE C C 179.212 0.000 1 82 493 21 ILE N N 119.000 0.000 1 83 494 22 TYR C C 177.579 0.000 1 84 494 22 TYR CA C 62.391 0.000 1 85 494 22 TYR CB C 37.865 0.000 1 86 495 23 CYS H H 8.532 0.004 1 87 495 23 CYS C C 177.408 0.000 1 88 495 23 CYS CA C 64.189 0.036 1 89 495 23 CYS CB C 27.040 0.053 1 90 495 23 CYS N N 117.148 0.022 1 91 496 24 ALA H H 8.583 0.004 1 92 496 24 ALA C C 177.220 0.000 1 93 496 24 ALA CA C 55.380 0.030 1 94 496 24 ALA CB C 17.605 0.086 1 95 496 24 ALA N N 121.006 0.008 1 96 497 25 PHE H H 8.379 0.008 1 97 497 25 PHE C C 176.644 0.095 1 98 497 25 PHE CA C 62.048 0.063 1 99 497 25 PHE N N 118.967 0.052 1 100 498 26 ARG H H 7.763 0.005 1 101 498 26 ARG C C 177.614 0.039 1 102 498 26 ARG CA C 57.764 0.055 1 103 498 26 ARG CB C 29.724 0.051 1 104 498 26 ARG N N 114.495 0.011 1 105 499 27 VAL H H 7.175 0.005 1 106 499 27 VAL C C 176.460 0.000 1 107 499 27 VAL CA C 65.439 0.000 1 108 499 27 VAL CB C 31.196 0.000 1 109 499 27 VAL N N 118.392 0.045 1 110 500 28 PHE C C 175.934 0.000 1 111 500 28 PHE CA C 57.412 0.000 1 112 500 28 PHE CB C 39.257 0.000 1 113 501 29 ASP H H 7.667 0.004 1 114 501 29 ASP C C 177.428 0.029 1 115 501 29 ASP CA C 52.038 0.054 1 116 501 29 ASP CB C 38.638 0.057 1 117 501 29 ASP N N 117.008 0.009 1 118 502 30 VAL H H 7.359 0.008 1 119 502 30 VAL C C 177.456 0.000 1 120 502 30 VAL CA C 65.824 0.024 1 121 502 30 VAL CB C 32.401 0.005 1 122 502 30 VAL N N 122.687 0.008 1 123 503 31 ASP H H 7.907 0.003 1 124 503 31 ASP C C 176.666 0.023 1 125 503 31 ASP CA C 52.915 0.034 1 126 503 31 ASP CB C 39.591 0.030 1 127 503 31 ASP N N 115.464 0.009 1 128 504 32 ASN H H 8.015 0.003 1 129 504 32 ASN C C 174.841 0.009 1 130 504 32 ASN CA C 54.406 0.002 1 131 504 32 ASN CB C 38.228 0.079 1 132 504 32 ASN N N 115.834 0.028 1 133 505 33 ASP H H 8.445 0.002 1 134 505 33 ASP C C 177.952 0.005 1 135 505 33 ASP CA C 53.506 0.034 1 136 505 33 ASP CB C 40.713 0.003 1 137 505 33 ASP N N 118.654 0.029 1 138 506 34 GLY H H 10.737 0.007 1 139 506 34 GLY C C 173.596 0.020 1 140 506 34 GLY CA C 45.547 0.033 1 141 506 34 GLY N N 113.506 0.044 1 142 507 35 GLU H H 8.006 0.002 1 143 507 35 GLU C C 174.681 0.001 1 144 507 35 GLU CA C 54.370 0.003 1 145 507 35 GLU CB C 33.532 0.026 1 146 507 35 GLU N N 117.922 0.070 1 147 508 36 ILE H H 9.809 0.007 1 148 508 36 ILE C C 176.663 0.011 1 149 508 36 ILE CA C 60.709 0.016 1 150 508 36 ILE CB C 39.040 0.032 1 151 508 36 ILE N N 127.186 0.024 1 152 509 37 THR H H 9.147 0.008 1 153 509 37 THR C C 176.046 0.024 1 154 509 37 THR CA C 60.261 0.057 1 155 509 37 THR CB C 72.070 0.044 1 156 509 37 THR N N 118.761 0.034 1 157 510 38 THR H H 9.247 0.005 1 158 510 38 THR C C 176.568 0.018 1 159 510 38 THR CA C 66.655 0.151 1 160 510 38 THR CB C 68.447 0.081 1 161 510 38 THR N N 114.416 0.081 1 162 511 39 ALA H H 8.034 0.007 1 163 511 39 ALA C C 180.682 0.004 1 164 511 39 ALA CA C 55.694 0.017 1 165 511 39 ALA CB C 18.601 0.031 1 166 511 39 ALA N N 122.045 0.017 1 167 512 40 GLU H H 7.703 0.010 1 168 512 40 GLU C C 179.282 0.019 1 169 512 40 GLU CA C 59.660 0.084 1 170 512 40 GLU CB C 29.790 0.113 1 171 512 40 GLU N N 119.471 0.045 1 172 513 41 LEU H H 8.508 0.005 1 173 513 41 LEU C C 178.462 0.015 1 174 513 41 LEU CA C 57.682 0.068 1 175 513 41 LEU CB C 42.152 0.012 1 176 513 41 LEU N N 118.998 0.022 1 177 514 42 ALA H H 8.816 0.003 1 178 514 42 ALA C C 178.635 0.000 1 179 514 42 ALA CA C 55.466 0.030 1 180 514 42 ALA CB C 18.051 0.015 1 181 514 42 ALA N N 119.987 0.032 1 182 515 43 HIS H H 7.907 0.007 1 183 515 43 HIS CA C 60.067 0.024 1 184 515 43 HIS CB C 30.718 0.037 1 185 515 43 HIS N N 115.861 0.028 1 186 516 44 ILE H H 7.551 0.008 1 187 516 44 ILE C C 178.165 0.000 1 188 516 44 ILE CA C 62.112 0.036 1 189 516 44 ILE CB C 37.514 0.000 1 190 516 44 ILE N N 117.001 0.003 1 191 517 45 LEU H H 8.294 0.001 1 192 517 45 LEU C C 178.706 0.011 1 193 517 45 LEU CA C 57.480 0.045 1 194 517 45 LEU CB C 42.427 0.064 1 195 517 45 LEU N N 117.814 0.017 1 196 518 46 TYR H H 7.893 0.005 1 197 518 46 TYR C C 176.018 0.013 1 198 518 46 TYR CA C 57.582 0.036 1 199 518 46 TYR CB C 38.276 0.001 1 200 518 46 TYR N N 114.028 0.018 1 201 519 47 ASN H H 7.720 0.003 1 202 519 47 ASN C C 176.368 0.007 1 203 519 47 ASN CA C 54.185 0.059 1 204 519 47 ASN CB C 38.715 0.020 1 205 519 47 ASN N N 118.113 0.035 1 206 520 48 GLY H H 8.523 0.003 1 207 520 48 GLY C C 174.479 0.000 1 208 520 48 GLY CA C 46.249 0.009 1 209 520 48 GLY N N 109.060 0.070 1 210 521 49 ASN H H 8.188 0.003 1 211 521 49 ASN C C 175.537 0.000 1 212 521 49 ASN CA C 53.688 0.196 1 213 521 49 ASN CB C 38.748 0.053 1 214 521 49 ASN N N 118.028 0.045 1 215 522 50 LYS H H 8.056 0.008 1 216 522 50 LYS C C 176.472 0.001 1 217 522 50 LYS CA C 56.696 0.064 1 218 522 50 LYS CB C 32.546 0.025 1 219 522 50 LYS N N 119.073 0.098 1 220 523 51 LYS H H 8.211 0.001 1 221 523 51 LYS C C 177.090 0.001 1 222 523 51 LYS CA C 56.743 0.017 1 223 523 51 LYS CB C 32.502 0.018 1 224 523 51 LYS N N 120.355 0.013 1 225 524 52 GLY H H 8.343 0.003 1 226 524 52 GLY C C 173.470 0.005 1 227 524 52 GLY CA C 45.293 0.001 1 228 524 52 GLY N N 109.808 0.015 1 229 525 53 ASN H H 8.199 0.003 1 230 525 53 ASN C C 174.561 0.005 1 231 525 53 ASN CA C 52.964 0.007 1 232 525 53 ASN CB C 39.630 0.104 1 233 525 53 ASN N N 118.452 0.008 1 234 526 54 ILE H H 8.132 0.001 1 235 526 54 ILE C C 176.503 0.017 1 236 526 54 ILE CA C 60.600 0.003 1 237 526 54 ILE CB C 38.809 0.006 1 238 526 54 ILE N N 120.669 0.009 1 239 527 55 THR H H 9.045 0.003 1 240 527 55 THR C C 175.728 0.000 1 241 527 55 THR CA C 60.622 0.009 1 242 527 55 THR CB C 72.000 0.082 1 243 527 55 THR N N 118.182 0.005 1 244 528 56 GLN H H 8.912 0.008 1 245 528 56 GLN C C 177.916 0.013 1 246 528 56 GLN N N 120.922 0.057 1 247 529 57 ARG H H 8.043 0.002 1 248 529 57 ARG C C 178.916 0.009 1 249 529 57 ARG CA C 59.294 0.000 1 250 529 57 ARG CB C 29.946 0.000 1 251 529 57 ARG N N 118.630 0.012 1 252 530 58 ASP H H 7.432 0.003 1 253 530 58 ASP C C 178.379 0.000 1 254 530 58 ASP CA C 57.264 0.039 1 255 530 58 ASP CB C 40.525 0.006 1 256 530 58 ASP N N 120.504 0.016 1 257 531 59 VAL H H 7.868 0.004 1 258 531 59 VAL C C 178.143 0.000 1 259 531 59 VAL CA C 67.331 0.052 1 260 531 59 VAL CB C 31.545 0.003 1 261 531 59 VAL N N 120.837 0.010 1 262 532 60 ASN H H 8.620 0.003 1 263 532 60 ASN C C 178.464 0.018 1 264 532 60 ASN CA C 55.947 0.044 1 265 532 60 ASN CB C 37.629 0.025 1 266 532 60 ASN N N 118.659 0.016 1 267 533 61 ARG H H 7.863 0.002 1 268 533 61 ARG C C 179.279 0.027 1 269 533 61 ARG CA C 59.841 0.074 1 270 533 61 ARG CB C 30.252 0.023 1 271 533 61 ARG N N 121.387 0.008 1 272 534 62 VAL H H 7.880 0.004 1 273 534 62 VAL C C 177.643 0.015 1 274 534 62 VAL CA C 66.784 0.010 1 275 534 62 VAL CB C 31.117 0.043 1 276 534 62 VAL N N 120.501 0.022 1 277 535 63 LYS H H 8.550 0.003 1 278 535 63 LYS C C 179.260 0.011 1 279 535 63 LYS CA C 60.534 0.061 1 280 535 63 LYS CB C 32.444 0.040 1 281 535 63 LYS N N 119.651 0.016 1 282 536 64 ARG H H 7.611 0.003 1 283 536 64 ARG C C 178.426 0.009 1 284 536 64 ARG CA C 59.011 0.012 1 285 536 64 ARG CB C 30.017 0.008 1 286 536 64 ARG N N 117.650 0.015 1 287 537 65 MET H H 7.801 0.001 1 288 537 65 MET C C 178.284 0.029 1 289 537 65 MET CA C 59.020 0.003 1 290 537 65 MET CB C 34.209 0.055 1 291 537 65 MET N N 118.797 0.037 1 292 538 66 ILE H H 7.828 0.011 1 293 538 66 ILE C C 176.950 0.016 1 294 538 66 ILE CA C 63.846 0.077 1 295 538 66 ILE CB C 38.717 0.032 1 296 538 66 ILE N N 112.478 0.021 1 297 539 67 ARG H H 7.498 0.005 1 298 539 67 ARG C C 177.881 0.014 1 299 539 67 ARG CA C 59.638 0.039 1 300 539 67 ARG CB C 30.295 0.099 1 301 539 67 ARG N N 120.003 0.024 1 302 540 68 ASP H H 7.915 0.003 1 303 540 68 ASP C C 177.070 0.000 1 304 540 68 ASP CA C 56.522 0.040 1 305 540 68 ASP CB C 41.052 0.004 1 306 540 68 ASP N N 114.426 0.071 1 307 541 69 VAL H H 7.384 0.004 1 308 541 69 VAL C C 175.509 0.000 1 309 541 69 VAL CA C 61.273 0.099 1 310 541 69 VAL CB C 33.112 0.008 1 311 541 69 VAL N N 111.309 0.029 1 312 542 70 ASP H H 7.618 0.007 1 313 542 70 ASP C C 177.031 0.005 1 314 542 70 ASP CA C 53.308 0.013 1 315 542 70 ASP CB C 40.180 0.010 1 316 542 70 ASP N N 121.671 0.010 1 317 543 71 LYS H H 8.127 0.004 1 318 543 71 LYS C C 177.389 0.005 1 319 543 71 LYS CA C 57.745 0.046 1 320 543 71 LYS CB C 32.819 0.003 1 321 543 71 LYS N N 125.832 0.023 1 322 544 72 ASN H H 7.986 0.006 1 323 544 72 ASN C C 175.136 0.003 1 324 544 72 ASN CA C 51.630 0.001 1 325 544 72 ASN CB C 37.054 0.004 1 326 544 72 ASN N N 113.893 0.049 1 327 545 73 ASN H H 7.869 0.003 1 328 545 73 ASN C C 174.339 0.001 1 329 545 73 ASN CA C 54.892 0.016 1 330 545 73 ASN CB C 37.855 0.018 1 331 545 73 ASN N N 115.041 0.044 1 332 546 74 ASP H H 8.290 0.002 1 333 546 74 ASP C C 178.053 0.005 1 334 546 74 ASP CA C 53.034 0.050 1 335 546 74 ASP CB C 41.145 0.008 1 336 546 74 ASP N N 117.195 0.009 1 337 547 75 GLY H H 10.603 0.007 1 338 547 75 GLY C C 173.150 0.000 1 339 547 75 GLY CA C 46.017 0.009 1 340 547 75 GLY N N 113.524 0.033 1 341 548 76 LYS H H 8.036 0.002 1 342 548 76 LYS C C 175.225 0.000 1 343 548 76 LYS CA C 53.962 0.014 1 344 548 76 LYS CB C 36.275 0.004 1 345 548 76 LYS N N 118.822 0.005 1 346 549 77 ILE H H 9.321 0.003 1 347 549 77 ILE C C 175.761 0.005 1 348 549 77 ILE CA C 58.844 0.032 1 349 549 77 ILE CB C 39.322 0.068 1 350 549 77 ILE N N 124.105 0.012 1 351 550 78 ASP H H 8.780 0.003 1 352 550 78 ASP C C 176.260 0.011 1 353 550 78 ASP CA C 52.377 0.026 1 354 550 78 ASP CB C 41.693 0.040 1 355 550 78 ASP N N 127.901 0.015 1 356 551 79 PHE H H 8.844 0.004 1 357 551 79 PHE C C 177.686 0.045 1 358 551 79 PHE CA C 61.974 0.033 1 359 551 79 PHE CB C 39.150 0.004 1 360 551 79 PHE N N 118.207 0.026 1 361 552 80 HIS H H 8.179 0.010 1 362 552 80 HIS C C 178.232 0.009 1 363 552 80 HIS CA C 59.776 0.003 1 364 552 80 HIS CB C 29.276 0.000 1 365 552 80 HIS N N 120.816 0.037 1 366 553 81 GLU H H 8.949 0.004 1 367 553 81 GLU C C 179.791 0.007 1 368 553 81 GLU CA C 58.861 0.004 1 369 553 81 GLU CB C 29.798 0.000 1 370 553 81 GLU N N 120.777 0.057 1 371 554 82 PHE H H 9.123 0.004 1 372 554 82 PHE C C 176.384 0.000 1 373 554 82 PHE CA C 61.358 0.035 1 374 554 82 PHE CB C 40.618 0.051 1 375 554 82 PHE N N 121.459 0.059 1 376 555 83 SER H H 8.332 0.002 1 377 555 83 SER CA C 62.433 0.063 1 378 555 83 SER N N 114.307 0.011 1 379 556 84 GLU H H 7.724 0.000 1 380 556 84 GLU C C 179.285 0.000 1 381 556 84 GLU CA C 59.001 0.000 1 382 556 84 GLU CB C 29.402 0.000 1 383 556 84 GLU N N 119.484 0.000 1 384 557 85 MET H H 7.780 0.003 1 385 557 85 MET C C 177.508 0.000 1 386 557 85 MET CA C 58.398 0.096 1 387 557 85 MET CB C 32.995 0.031 1 388 557 85 MET N N 119.662 0.019 1 389 558 86 MET H H 7.343 0.004 1 390 558 86 MET C C 175.742 0.000 1 391 558 86 MET CA C 55.513 0.084 1 392 558 86 MET CB C 32.234 0.075 1 393 558 86 MET N N 116.188 0.032 1 394 559 87 LYS H H 7.086 0.004 1 395 559 87 LYS C C 176.510 0.047 1 396 559 87 LYS CA C 56.184 0.057 1 397 559 87 LYS CB C 32.992 0.045 1 398 559 87 LYS N N 115.533 0.033 1 399 560 88 LEU H H 7.372 0.004 1 400 560 88 LEU C C 176.611 0.000 1 401 560 88 LEU CA C 55.393 0.048 1 402 560 88 LEU CB C 42.442 0.023 1 403 560 88 LEU N N 120.515 0.007 1 404 561 89 LYS H H 8.168 0.003 1 405 561 89 LYS C C 175.218 0.002 1 406 561 89 LYS CA C 56.174 0.100 1 407 561 89 LYS CB C 33.057 0.011 1 408 561 89 LYS N N 121.837 0.009 1 409 562 90 PHE H H 7.552 0.001 1 410 562 90 PHE C C 179.958 0.000 1 411 562 90 PHE CA C 58.691 0.000 1 412 562 90 PHE CB C 40.410 0.000 1 413 562 90 PHE N N 125.619 0.007 1 stop_ save_