data_27787 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone (1H, 15N, 13C) chemical shift assignments for the CALX-CBD1 domain in the Ca2+-bound state ; _BMRB_accession_number 27787 _BMRB_flat_file_name bmr27787.str _Entry_type original _Submission_date 2019-02-14 _Accession_date 2019-02-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone (1H, 15N, 13C) chemical shift assignments for the CALX-CBD1 domain in the Ca2+-bound state' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Kopke Salinas' Roberto . . 2 Abiko Layara A. . 3 Vitale Phelipe M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 106 "13C chemical shifts" 305 "15N chemical shifts" 106 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-06-18 original BMRB . stop_ _Original_release_date 2019-02-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; CALX-CBD1 Ca2+-binding cooperativity studied by NMR spectroscopy and ITC with Bayesian statistics ; _Citation_status accepted _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cardoso Marcus V.C. . 2 Rivera J. D. . 3 Vitale Phelipe M. . 4 Degenhardt Maximilia . . 5 Abiko Layara A. . 6 Oliveira Cristiano P. . 7 'Kopke Salinas' Roberto . . stop_ _Journal_abbreviation 'Biophys. J.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword CALX 'NMR spectroscopy' 'Na+/Ca2+ exchanger' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CALX-CBD1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CALX-CBD1 $CALX-CBD1 'Ca(2+), 1' $entity_CA 'Ca(2+), 2' $entity_CA 'Ca(2+), 3' $entity_CA 'Ca(2+), 4' $entity_CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Calcium binding protein' stop_ _Database_query_date . _Details 'CALX-CBD1 is a monomer that binds four Ca2+' save_ ######################## # Monomeric polymers # ######################## save_CALX-CBD1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CALX-CBD1 _Molecular_mass . _Mol_thiol_state unknown loop_ _Biological_function 'Na+/Ca2+ exchanger' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 131 _Mol_residue_sequence ; MHHHHHHLEDDEEADDPIRM YFEPGHYTVMENCGEFEVRV VRRGDISTYASVEYETQDGT ASAGTDFVGRKGLLSFPPGV DEQRFRIEVIDDDVFEEDEC FYIRLFNPSEGVKLAVPMIA TVMILDDDHAG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 425 MET 2 426 HIS 3 427 HIS 4 428 HIS 5 429 HIS 6 430 HIS 7 431 HIS 8 432 LEU 9 433 GLU 10 434 ASP 11 435 ASP 12 436 GLU 13 437 GLU 14 438 ALA 15 439 ASP 16 440 ASP 17 441 PRO 18 442 ILE 19 443 ARG 20 444 MET 21 445 TYR 22 446 PHE 23 447 GLU 24 448 PRO 25 449 GLY 26 450 HIS 27 451 TYR 28 452 THR 29 453 VAL 30 454 MET 31 455 GLU 32 456 ASN 33 457 CYS 34 458 GLY 35 459 GLU 36 460 PHE 37 461 GLU 38 462 VAL 39 463 ARG 40 464 VAL 41 465 VAL 42 466 ARG 43 467 ARG 44 468 GLY 45 469 ASP 46 470 ILE 47 471 SER 48 472 THR 49 473 TYR 50 474 ALA 51 475 SER 52 476 VAL 53 477 GLU 54 478 TYR 55 479 GLU 56 480 THR 57 481 GLN 58 482 ASP 59 483 GLY 60 484 THR 61 485 ALA 62 486 SER 63 487 ALA 64 488 GLY 65 489 THR 66 490 ASP 67 491 PHE 68 492 VAL 69 493 GLY 70 494 ARG 71 495 LYS 72 496 GLY 73 497 LEU 74 498 LEU 75 499 SER 76 500 PHE 77 501 PRO 78 502 PRO 79 503 GLY 80 504 VAL 81 505 ASP 82 506 GLU 83 507 GLN 84 508 ARG 85 509 PHE 86 510 ARG 87 511 ILE 88 512 GLU 89 513 VAL 90 514 ILE 91 515 ASP 92 516 ASP 93 517 ASP 94 518 VAL 95 519 PHE 96 520 GLU 97 521 GLU 98 522 ASP 99 523 GLU 100 524 CYS 101 525 PHE 102 526 TYR 103 527 ILE 104 528 ARG 105 529 LEU 106 530 PHE 107 531 ASN 108 532 PRO 109 533 SER 110 534 GLU 111 535 GLY 112 536 VAL 113 537 LYS 114 538 LEU 115 539 ALA 116 540 VAL 117 541 PRO 118 542 MET 119 543 ILE 120 544 ALA 121 545 THR 122 546 VAL 123 547 MET 124 548 ILE 125 549 LEU 126 550 ASP 127 551 ASP 128 552 ASP 129 553 HIS 130 554 ALA 131 555 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP O18367 CALX . . . . . stop_ 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 _Variant $CALX-CBD1 'E. coli' 562 Bacteria . Escherichia coli BL21(DE3) RIL 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 $CALX-CBD1 'recombinant technology' . Escherichia coli 'BL21(DE3) RIL' pET28a 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 $CALX-CBD1 250 uM '[U-99% 13C; U-99% 15N]' Calcium(+2) 20 mM 'natural abundance' Tris 20 mM 'natural abundance' NaCl 200 mM 'natural abundance' 2-mercaptoethanol 5 mM 'natural abundance' EDTA 2 mM 'natural abundance' CaCl2 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR _Saveframe_category software _Name CCPNMR _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details CCPNMR-Analysis save_ 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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_HCACO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _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' 0.24 . M pH 7.4 . pH pressure 1 . atm temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'All spectra were referenced using the internal referencing of NMRPipe' loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 carbons ppm 41.638 internal indirect . . . 0.251449530 water H 1 protons ppm 4.677 na direct . . . 1.0 water N 15 nitrogen ppm 117.977 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CCPNMR stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D HCACO' 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 CALX-CBD1 _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 1 435 11 ASP H H 8.233 0.002 1 2 435 11 ASP C C 176.389 0.079 1 3 435 11 ASP CA C 54.439 0.020 1 4 435 11 ASP CB C 41.226 0.025 1 5 435 11 ASP N N 120.654 0.029 1 6 436 12 GLU H H 8.333 0.002 1 7 436 12 GLU CA C 56.915 0.030 1 8 436 12 GLU N N 121.188 0.045 1 9 437 13 GLU H H 8.332 0.001 1 10 437 13 GLU C C 176.213 0.019 1 11 437 13 GLU N N 121.559 0.079 1 12 438 14 ALA H H 8.167 0.002 1 13 438 14 ALA C C 177.207 0.001 1 14 438 14 ALA CA C 52.485 0.012 1 15 438 14 ALA CB C 19.459 0.031 1 16 438 14 ALA N N 125.040 0.043 1 17 439 15 ASP H H 8.253 0.007 1 18 439 15 ASP C C 175.657 0.005 1 19 439 15 ASP CA C 54.124 0.022 1 20 439 15 ASP CB C 41.280 0.057 1 21 439 15 ASP N N 119.906 0.029 1 22 440 16 ASP C C 174.248 0.000 1 23 440 16 ASP CA C 52.732 0.000 1 24 442 18 ILE H H 7.922 0.007 1 25 442 18 ILE C C 175.119 0.004 1 26 442 18 ILE CA C 61.362 0.009 1 27 442 18 ILE CB C 39.514 0.061 1 28 442 18 ILE N N 120.023 0.021 1 29 443 19 ARG H H 8.580 0.007 1 30 443 19 ARG CA C 53.934 0.022 1 31 443 19 ARG CB C 33.246 0.018 1 32 443 19 ARG N N 125.494 0.046 1 33 444 20 MET H H 7.997 0.005 1 34 444 20 MET C C 173.942 0.004 1 35 444 20 MET CB C 37.618 0.034 1 36 444 20 MET N N 119.845 0.019 1 37 445 21 TYR H H 7.671 0.007 1 38 445 21 TYR CA C 56.200 0.004 1 39 445 21 TYR CB C 37.965 0.030 1 40 445 21 TYR N N 114.988 0.019 1 41 446 22 PHE H H 8.643 0.007 1 42 446 22 PHE CA C 59.756 0.016 1 43 446 22 PHE CB C 41.217 0.000 1 44 446 22 PHE N N 116.402 0.027 1 45 447 23 GLU C C 172.019 0.000 1 46 447 23 GLU CA C 54.838 0.000 1 47 447 23 GLU CB C 33.411 0.000 1 48 450 26 HIS H H 6.759 0.010 1 49 450 26 HIS C C 173.120 0.013 1 50 450 26 HIS CA C 55.071 0.014 1 51 450 26 HIS CB C 33.437 0.036 1 52 450 26 HIS N N 118.316 0.113 1 53 451 27 TYR H H 8.204 0.012 1 54 451 27 TYR C C 173.343 0.022 1 55 451 27 TYR CA C 56.957 0.015 1 56 451 27 TYR CB C 41.643 0.000 1 57 451 27 TYR N N 123.978 0.106 1 58 452 28 THR H H 8.583 0.014 1 59 452 28 THR C C 173.911 0.005 1 60 452 28 THR CA C 61.685 0.053 1 61 452 28 THR CB C 70.026 0.020 1 62 452 28 THR N N 120.852 0.062 1 63 453 29 VAL H H 8.953 0.006 1 64 453 29 VAL C C 174.080 0.000 1 65 453 29 VAL CA C 57.821 0.022 1 66 453 29 VAL CB C 35.012 0.058 1 67 453 29 VAL N N 120.159 0.021 1 68 454 30 MET H H 8.502 0.007 1 69 454 30 MET C C 179.820 0.002 1 70 454 30 MET CA C 53.596 0.007 1 71 454 30 MET CB C 33.011 0.000 1 72 454 30 MET N N 119.732 0.024 1 73 455 31 GLU H H 8.468 0.006 1 74 455 31 GLU C C 174.478 0.014 1 75 455 31 GLU CA C 59.033 0.002 1 76 455 31 GLU CB C 29.756 0.023 1 77 455 31 GLU N N 120.196 0.021 1 78 456 32 ASN H H 7.398 0.008 1 79 456 32 ASN C C 176.525 0.009 1 80 456 32 ASN CA C 52.228 0.012 1 81 456 32 ASN CB C 37.340 0.018 1 82 456 32 ASN N N 109.790 0.040 1 83 457 33 CYS H H 7.565 0.006 1 84 457 33 CYS C C 175.182 0.002 1 85 457 33 CYS CA C 59.541 0.010 1 86 457 33 CYS CB C 29.255 0.016 1 87 457 33 CYS N N 115.304 0.024 1 88 458 34 GLY H H 9.170 0.009 1 89 458 34 GLY C C 173.058 0.002 1 90 458 34 GLY CA C 46.817 0.004 1 91 458 34 GLY N N 116.662 0.034 1 92 459 35 GLU H H 8.101 0.008 1 93 459 35 GLU C C 174.431 0.004 1 94 459 35 GLU CA C 54.167 0.025 1 95 459 35 GLU CB C 34.020 0.037 1 96 459 35 GLU N N 121.152 0.023 1 97 460 36 PHE H H 8.432 0.006 1 98 460 36 PHE C C 171.532 0.008 1 99 460 36 PHE CA C 55.575 0.024 1 100 460 36 PHE CB C 41.635 0.000 1 101 460 36 PHE N N 116.671 0.016 1 102 461 37 GLU H H 8.128 0.008 1 103 461 37 GLU C C 174.034 0.000 1 104 461 37 GLU CA C 54.969 0.005 1 105 461 37 GLU CB C 33.415 0.037 1 106 461 37 GLU N N 119.416 0.019 1 107 462 38 VAL H H 8.322 0.008 1 108 462 38 VAL C C 173.052 0.000 1 109 462 38 VAL CA C 60.592 0.000 1 110 462 38 VAL CB C 32.637 0.000 1 111 462 38 VAL N N 125.970 0.036 1 112 463 39 ARG H H 7.670 0.006 1 113 463 39 ARG C C 173.565 0.006 1 114 463 39 ARG CA C 55.318 0.020 1 115 463 39 ARG CB C 33.964 0.032 1 116 463 39 ARG N N 125.309 0.025 1 117 464 40 VAL H H 8.684 0.007 1 118 464 40 VAL C C 174.493 0.000 1 119 464 40 VAL CA C 60.934 0.011 1 120 464 40 VAL CB C 34.870 0.026 1 121 464 40 VAL N N 126.523 0.051 1 122 465 41 VAL H H 8.462 0.001 1 123 465 41 VAL C C 173.322 0.004 1 124 465 41 VAL CA C 58.537 0.009 1 125 465 41 VAL CB C 34.809 0.000 1 126 465 41 VAL N N 118.632 0.011 1 127 466 42 ARG H H 7.927 0.002 1 128 466 42 ARG C C 174.677 0.016 1 129 466 42 ARG CA C 52.985 0.008 1 130 466 42 ARG CB C 33.400 0.015 1 131 466 42 ARG N N 116.511 0.026 1 132 467 43 ARG H H 8.981 0.007 1 133 467 43 ARG C C 175.104 0.007 1 134 467 43 ARG CA C 53.011 0.012 1 135 467 43 ARG CB C 33.677 0.037 1 136 467 43 ARG N N 123.372 0.037 1 137 468 44 GLY H H 8.479 0.006 1 138 468 44 GLY C C 173.196 0.012 1 139 468 44 GLY CA C 44.586 0.028 1 140 468 44 GLY N N 110.252 0.065 1 141 469 45 ASP H H 7.703 0.007 1 142 469 45 ASP C C 176.176 0.000 1 143 469 45 ASP CA C 54.809 0.013 1 144 469 45 ASP CB C 40.863 0.022 1 145 469 45 ASP N N 123.287 0.016 1 146 470 46 ILE H H 8.252 0.009 1 147 470 46 ILE C C 176.122 0.024 1 148 470 46 ILE CA C 59.828 0.010 1 149 470 46 ILE CB C 38.357 0.074 1 150 470 46 ILE N N 121.190 0.020 1 151 471 47 SER H H 8.616 0.002 1 152 471 47 SER CA C 60.300 0.017 1 153 471 47 SER CB C 64.241 0.000 1 154 471 47 SER N N 117.774 0.020 1 155 472 48 THR H H 7.066 0.007 1 156 472 48 THR C C 174.534 0.004 1 157 472 48 THR CA C 59.599 0.010 1 158 472 48 THR CB C 71.468 0.019 1 159 472 48 THR N N 111.258 0.041 1 160 473 49 TYR H H 8.716 0.008 1 161 473 49 TYR C C 175.183 0.024 1 162 473 49 TYR CA C 58.664 0.009 1 163 473 49 TYR CB C 39.315 0.015 1 164 473 49 TYR N N 123.918 0.033 1 165 474 50 ALA H H 8.175 0.007 1 166 474 50 ALA C C 174.133 0.008 1 167 474 50 ALA CA C 50.453 0.009 1 168 474 50 ALA CB C 23.395 0.017 1 169 474 50 ALA N N 127.505 0.048 1 170 475 51 SER H H 9.113 0.007 1 171 475 51 SER C C 171.316 0.004 1 172 475 51 SER CA C 57.462 0.034 1 173 475 51 SER CB C 67.369 0.019 1 174 475 51 SER N N 112.736 0.032 1 175 476 52 VAL H H 8.565 0.007 1 176 476 52 VAL C C 171.114 0.000 1 177 476 52 VAL CA C 61.405 0.007 1 178 476 52 VAL CB C 34.354 0.061 1 179 476 52 VAL N N 116.755 0.021 1 180 477 53 GLU H H 7.967 0.007 1 181 477 53 GLU C C 174.273 0.004 1 182 477 53 GLU CA C 55.782 0.004 1 183 477 53 GLU CB C 32.075 0.065 1 184 477 53 GLU N N 124.113 0.040 1 185 478 54 TYR H H 7.958 0.007 1 186 478 54 TYR C C 174.559 0.005 1 187 478 54 TYR CB C 42.787 0.023 1 188 478 54 TYR N N 113.305 0.031 1 189 479 55 GLU H H 8.713 0.008 1 190 479 55 GLU C C 175.919 0.002 1 191 479 55 GLU CA C 55.033 0.008 1 192 479 55 GLU CB C 32.638 0.055 1 193 479 55 GLU N N 113.803 0.029 1 194 480 56 THR H H 8.665 0.007 1 195 480 56 THR C C 174.547 0.002 1 196 480 56 THR CA C 61.660 0.000 1 197 480 56 THR CB C 70.934 0.042 1 198 480 56 THR N N 112.979 0.036 1 199 481 57 GLN H H 9.435 0.006 1 200 481 57 GLN CA C 54.974 0.003 1 201 481 57 GLN CB C 33.517 0.000 1 202 481 57 GLN N N 121.244 0.020 1 203 482 58 ASP H H 8.795 0.009 1 204 482 58 ASP C C 177.266 0.001 1 205 482 58 ASP CA C 56.420 0.001 1 206 482 58 ASP CB C 41.266 0.040 1 207 482 58 ASP N N 124.949 0.037 1 208 483 59 GLY H H 8.363 0.006 1 209 483 59 GLY C C 175.278 0.021 1 210 483 59 GLY CA C 47.151 0.007 1 211 483 59 GLY N N 109.999 0.046 1 212 484 60 THR H H 8.359 0.006 1 213 484 60 THR C C 175.792 0.010 1 214 484 60 THR CA C 63.038 0.030 1 215 484 60 THR CB C 69.616 0.077 1 216 484 60 THR N N 120.102 0.021 1 217 485 61 ALA H H 8.535 0.001 1 218 485 61 ALA C C 177.358 0.005 1 219 485 61 ALA CA C 50.505 0.006 1 220 485 61 ALA CB C 20.235 0.000 1 221 485 61 ALA N N 123.905 0.034 1 222 486 62 SER H H 9.589 0.008 1 223 486 62 SER C C 174.031 0.014 1 224 486 62 SER CA C 56.605 0.002 1 225 486 62 SER CB C 65.821 0.003 1 226 486 62 SER N N 115.579 0.022 1 227 487 63 ALA H H 9.398 0.008 1 228 487 63 ALA C C 179.261 0.007 1 229 487 63 ALA CA C 52.196 0.004 1 230 487 63 ALA CB C 17.884 0.032 1 231 487 63 ALA N N 134.243 0.077 1 232 488 64 GLY H H 8.701 0.008 1 233 488 64 GLY C C 173.846 0.005 1 234 488 64 GLY CA C 45.101 0.014 1 235 488 64 GLY N N 111.545 0.052 1 236 489 65 THR H H 7.059 0.007 1 237 489 65 THR C C 175.184 0.001 1 238 489 65 THR CA C 62.403 0.013 1 239 489 65 THR CB C 69.617 0.025 1 240 489 65 THR N N 107.856 0.051 1 241 490 66 ASP H H 8.774 0.002 1 242 490 66 ASP C C 176.102 0.008 1 243 490 66 ASP CA C 55.078 0.008 1 244 490 66 ASP CB C 43.985 0.001 1 245 490 66 ASP N N 118.216 0.020 1 246 491 67 PHE H H 7.219 0.008 1 247 491 67 PHE C C 171.217 0.000 1 248 491 67 PHE CA C 55.699 0.017 1 249 491 67 PHE CB C 39.276 0.002 1 250 491 67 PHE N N 116.188 0.020 1 251 492 68 VAL C C 176.083 0.008 1 252 492 68 VAL CA C 62.502 0.001 1 253 492 68 VAL CB C 31.670 0.004 1 254 493 69 GLY H H 8.644 0.010 1 255 493 69 GLY C C 173.407 0.000 1 256 493 69 GLY CA C 45.849 0.009 1 257 493 69 GLY N N 115.895 0.035 1 258 494 70 ARG H H 8.432 0.009 1 259 494 70 ARG CB C 35.631 0.080 1 260 494 70 ARG N N 121.903 0.035 1 261 495 71 LYS H H 7.991 0.007 1 262 495 71 LYS C C 175.472 0.005 1 263 495 71 LYS CA C 54.769 0.016 1 264 495 71 LYS N N 122.620 0.033 1 265 496 72 GLY H H 7.386 0.006 1 266 496 72 GLY C C 170.066 0.001 1 267 496 72 GLY CA C 45.684 0.007 1 268 496 72 GLY N N 109.101 0.044 1 269 497 73 LEU H H 8.077 0.001 1 270 497 73 LEU C C 175.700 0.022 1 271 497 73 LEU CA C 54.209 0.010 1 272 497 73 LEU N N 122.126 0.025 1 273 498 74 LEU H H 9.529 0.007 1 274 498 74 LEU C C 174.779 0.006 1 275 498 74 LEU CA C 53.037 0.007 1 276 498 74 LEU CB C 43.910 0.021 1 277 498 74 LEU N N 127.663 0.052 1 278 499 75 SER H H 8.588 0.002 1 279 499 75 SER C C 172.496 0.006 1 280 499 75 SER CA C 57.367 0.008 1 281 499 75 SER CB C 64.770 0.053 1 282 499 75 SER N N 117.812 0.022 1 283 500 76 PHE H H 9.109 0.007 1 284 500 76 PHE C C 171.765 0.000 1 285 500 76 PHE CA C 53.834 0.000 1 286 500 76 PHE CB C 38.997 0.000 1 287 500 76 PHE N N 122.983 0.029 1 288 503 79 GLY H H 9.183 0.008 1 289 503 79 GLY C C 173.952 0.004 1 290 503 79 GLY CA C 45.312 0.004 1 291 503 79 GLY N N 111.633 0.029 1 292 504 80 VAL H H 8.142 0.001 1 293 504 80 VAL C C 176.573 0.009 1 294 504 80 VAL CA C 63.066 0.005 1 295 504 80 VAL CB C 31.929 0.000 1 296 504 80 VAL N N 121.717 0.025 1 297 505 81 ASP H H 9.177 0.009 1 298 505 81 ASP C C 174.334 0.001 1 299 505 81 ASP CA C 53.289 0.018 1 300 505 81 ASP CB C 41.848 0.029 1 301 505 81 ASP N N 127.756 0.041 1 302 506 82 GLU H H 7.522 0.007 1 303 506 82 GLU C C 174.712 0.002 1 304 506 82 GLU CA C 55.423 0.004 1 305 506 82 GLU CB C 32.877 0.036 1 306 506 82 GLU N N 115.434 0.026 1 307 507 83 GLN H H 9.194 0.007 1 308 507 83 GLN C C 173.656 0.006 1 309 507 83 GLN CA C 54.843 0.009 1 310 507 83 GLN CB C 35.218 0.025 1 311 507 83 GLN N N 121.740 0.034 1 312 508 84 ARG H H 8.254 0.006 1 313 508 84 ARG C C 175.414 0.007 1 314 508 84 ARG CA C 53.584 0.005 1 315 508 84 ARG CB C 33.616 0.000 1 316 508 84 ARG N N 118.156 0.029 1 317 509 85 PHE H H 8.230 0.008 1 318 509 85 PHE C C 172.240 0.002 1 319 509 85 PHE CA C 55.606 0.003 1 320 509 85 PHE CB C 40.251 0.034 1 321 509 85 PHE N N 116.685 0.027 1 322 510 86 ARG C C 175.649 0.007 1 323 510 86 ARG CA C 54.512 0.011 1 324 510 86 ARG CB C 33.144 0.054 1 325 511 87 ILE H H 7.736 0.002 1 326 511 87 ILE C C 174.504 0.009 1 327 511 87 ILE CA C 56.627 0.006 1 328 511 87 ILE CB C 38.313 0.076 1 329 511 87 ILE N N 122.185 0.021 1 330 512 88 GLU H H 9.488 0.007 1 331 512 88 GLU C C 175.412 0.009 1 332 512 88 GLU CA C 55.665 0.014 1 333 512 88 GLU CB C 31.238 0.026 1 334 512 88 GLU N N 126.112 0.052 1 335 513 89 VAL H H 8.283 0.008 1 336 513 89 VAL C C 176.300 0.009 1 337 513 89 VAL CA C 62.314 0.008 1 338 513 89 VAL CB C 33.988 0.071 1 339 513 89 VAL N N 126.102 0.039 1 340 514 90 ILE H H 7.636 0.002 1 341 514 90 ILE C C 173.111 0.000 1 342 514 90 ILE CA C 61.741 0.010 1 343 514 90 ILE CB C 38.881 0.061 1 344 514 90 ILE N N 130.699 0.088 1 345 515 91 ASP H H 8.790 0.006 1 346 515 91 ASP C C 175.528 0.019 1 347 515 91 ASP CA C 52.633 0.026 1 348 515 91 ASP CB C 41.890 0.052 1 349 515 91 ASP N N 126.974 0.064 1 350 516 92 ASP H H 7.522 0.001 1 351 516 92 ASP C C 174.657 0.000 1 352 516 92 ASP CB C 42.955 0.007 1 353 516 92 ASP N N 122.741 0.031 1 354 517 93 ASP CA C 53.168 0.023 1 355 517 93 ASP CB C 40.837 0.074 1 356 518 94 VAL H H 7.960 0.010 1 357 518 94 VAL C C 176.250 0.000 1 358 518 94 VAL CA C 61.814 0.001 1 359 518 94 VAL CB C 33.932 0.015 1 360 518 94 VAL N N 122.186 0.040 1 361 519 95 PHE H H 9.061 0.006 1 362 519 95 PHE C C 173.874 0.002 1 363 519 95 PHE CA C 59.118 0.008 1 364 519 95 PHE CB C 38.340 0.012 1 365 519 95 PHE N N 131.511 0.068 1 366 520 96 GLU H H 7.176 0.004 1 367 520 96 GLU C C 174.481 0.004 1 368 520 96 GLU CA C 54.355 0.012 1 369 520 96 GLU CB C 36.749 0.070 1 370 520 96 GLU N N 129.746 0.022 1 371 521 97 GLU H H 7.936 0.004 1 372 521 97 GLU C C 175.684 0.004 1 373 521 97 GLU CA C 55.380 0.026 1 374 521 97 GLU CB C 30.409 0.009 1 375 521 97 GLU N N 116.291 0.038 1 376 522 98 ASP H H 8.420 0.010 1 377 522 98 ASP C C 176.014 0.004 1 378 522 98 ASP CA C 56.321 0.021 1 379 522 98 ASP CB C 39.990 0.007 1 380 522 98 ASP N N 121.578 0.039 1 381 523 99 GLU H H 7.684 0.002 1 382 523 99 GLU C C 174.616 0.000 1 383 523 99 GLU CA C 54.894 0.008 1 384 523 99 GLU CB C 35.762 0.074 1 385 523 99 GLU N N 122.099 0.025 1 386 524 100 CYS H H 8.223 0.010 1 387 524 100 CYS C C 174.274 0.002 1 388 524 100 CYS CA C 54.676 0.038 1 389 524 100 CYS CB C 47.642 0.025 1 390 524 100 CYS N N 115.708 0.032 1 391 525 101 PHE H H 9.018 0.006 1 392 525 101 PHE C C 170.131 0.003 1 393 525 101 PHE CA C 56.303 0.016 1 394 525 101 PHE CB C 39.987 0.000 1 395 525 101 PHE N N 121.651 0.072 1 396 526 102 TYR H H 8.594 0.010 1 397 526 102 TYR C C 175.448 0.013 1 398 526 102 TYR CA C 55.652 0.008 1 399 526 102 TYR CB C 42.573 0.008 1 400 526 102 TYR N N 115.181 0.036 1 401 527 103 ILE H H 8.583 0.003 1 402 527 103 ILE C C 174.123 0.004 1 403 527 103 ILE CA C 60.723 0.022 1 404 527 103 ILE CB C 40.409 0.000 1 405 527 103 ILE N N 118.237 0.040 1 406 528 104 ARG H H 9.450 0.007 1 407 528 104 ARG C C 175.545 0.002 1 408 528 104 ARG CA C 54.984 0.010 1 409 528 104 ARG CB C 34.665 0.024 1 410 528 104 ARG N N 126.118 0.048 1 411 529 105 LEU H H 8.045 0.002 1 412 529 105 LEU C C 176.507 0.003 1 413 529 105 LEU CA C 53.590 0.009 1 414 529 105 LEU CB C 44.190 0.001 1 415 529 105 LEU N N 122.046 0.027 1 416 530 106 PHE H H 8.853 0.007 1 417 530 106 PHE C C 171.081 0.005 1 418 530 106 PHE CA C 56.118 0.013 1 419 530 106 PHE CB C 39.767 0.020 1 420 530 106 PHE N N 116.231 0.018 1 421 531 107 ASN H H 9.101 0.008 1 422 531 107 ASN C C 171.449 0.000 1 423 531 107 ASN CA C 53.367 0.000 1 424 531 107 ASN CB C 37.354 0.000 1 425 531 107 ASN N N 114.764 0.025 1 426 533 109 SER H H 8.347 0.006 1 427 533 109 SER C C 173.608 0.001 1 428 533 109 SER CA C 58.557 0.009 1 429 533 109 SER CB C 63.610 0.018 1 430 533 109 SER N N 116.201 0.020 1 431 534 110 GLU H H 8.293 0.007 1 432 534 110 GLU C C 177.953 0.000 1 433 534 110 GLU CB C 29.696 0.000 1 434 534 110 GLU N N 118.514 0.032 1 435 536 112 VAL H H 7.731 0.007 1 436 536 112 VAL C C 175.203 0.003 1 437 536 112 VAL CA C 61.506 0.010 1 438 536 112 VAL CB C 32.468 0.033 1 439 536 112 VAL N N 119.680 0.017 1 440 537 113 LYS H H 8.714 0.008 1 441 537 113 LYS C C 175.720 0.002 1 442 537 113 LYS CA C 54.019 0.069 1 443 537 113 LYS CB C 34.802 0.007 1 444 537 113 LYS N N 127.351 0.061 1 445 538 114 LEU CB C 41.653 0.013 1 446 539 115 ALA H H 8.627 0.008 1 447 539 115 ALA C C 173.645 0.003 1 448 539 115 ALA CA C 49.301 0.007 1 449 539 115 ALA CB C 21.822 0.008 1 450 539 115 ALA N N 128.477 0.065 1 451 540 116 VAL H H 7.645 0.007 1 452 540 116 VAL C C 175.820 0.000 1 453 540 116 VAL CA C 60.575 0.000 1 454 540 116 VAL CB C 33.006 0.000 1 455 540 116 VAL N N 116.169 0.021 1 456 542 118 MET H H 9.199 0.011 1 457 542 118 MET CB C 31.096 0.000 1 458 542 118 MET N N 121.281 0.063 1 459 543 119 ILE H H 7.737 0.009 1 460 543 119 ILE C C 175.117 0.011 1 461 543 119 ILE CA C 60.269 0.013 1 462 543 119 ILE CB C 41.638 0.039 1 463 543 119 ILE N N 120.719 0.038 1 464 544 120 ALA H H 9.314 0.009 1 465 544 120 ALA C C 177.020 0.004 1 466 544 120 ALA CA C 49.556 0.013 1 467 544 120 ALA CB C 17.971 0.070 1 468 544 120 ALA N N 130.946 0.084 1 469 545 121 THR H H 8.050 0.002 1 470 545 121 THR C C 172.753 0.007 1 471 545 121 THR CA C 61.367 0.019 1 472 545 121 THR CB C 70.111 0.063 1 473 545 121 THR N N 114.708 0.040 1 474 546 122 VAL H H 8.307 0.002 1 475 546 122 VAL C C 173.803 0.011 1 476 546 122 VAL CA C 59.688 0.037 1 477 546 122 VAL CB C 32.196 0.004 1 478 546 122 VAL N N 125.117 0.093 1 479 547 123 MET H H 8.785 0.004 1 480 547 123 MET C C 174.242 0.015 1 481 547 123 MET CA C 53.339 0.008 1 482 547 123 MET CB C 35.452 0.006 1 483 547 123 MET N N 126.672 0.054 1 484 548 124 ILE H H 9.184 0.009 1 485 548 124 ILE C C 177.014 0.012 1 486 548 124 ILE CA C 59.828 0.019 1 487 548 124 ILE CB C 39.648 0.051 1 488 548 124 ILE N N 124.747 0.044 1 489 549 125 LEU H H 9.589 0.009 1 490 549 125 LEU C C 175.826 0.007 1 491 549 125 LEU CA C 53.099 0.019 1 492 549 125 LEU CB C 40.622 0.070 1 493 549 125 LEU N N 131.842 0.076 1 494 550 126 ASP H H 8.730 0.006 1 495 550 126 ASP C C 175.908 0.000 1 496 550 126 ASP CA C 56.458 0.005 1 497 550 126 ASP CB C 45.286 0.068 1 498 550 126 ASP N N 125.793 0.048 1 499 551 127 ASP H H 7.906 0.006 1 500 551 127 ASP C C 176.059 0.000 1 501 551 127 ASP CA C 52.736 0.021 1 502 551 127 ASP CB C 41.095 0.058 1 503 551 127 ASP N N 119.313 0.064 1 504 552 128 ASP H H 8.025 0.008 1 505 552 128 ASP C C 174.693 0.000 1 506 552 128 ASP CA C 54.774 0.011 1 507 552 128 ASP CB C 40.228 0.089 1 508 552 128 ASP N N 120.660 0.035 1 509 553 129 HIS H H 7.990 0.002 1 510 553 129 HIS C C 175.130 0.000 1 511 553 129 HIS CA C 56.675 0.000 1 512 553 129 HIS CB C 31.208 0.000 1 513 553 129 HIS N N 117.846 0.110 1 514 555 131 GLY H H 7.803 0.009 1 515 555 131 GLY C C 179.176 0.000 1 516 555 131 GLY CA C 46.047 0.000 1 517 555 131 GLY N N 114.703 0.032 1 stop_ save_