data_16922 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone structure of the membrane domain of E. coli histidine kinase receptor KdpD ; _BMRB_accession_number 16922 _BMRB_flat_file_name bmr16922.str _Entry_type original _Submission_date 2010-05-11 _Accession_date 2010-05-11 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Maslennikov Innokentiy . . 2 Klammt Christian . . 3 Kefala Georgia . . 4 Okamura Mizuki . . 5 Esquivies Luis . . 6 Kwiatkowski Witek . . 7 Choe Senyon . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 102 "13C chemical shifts" 257 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-09 update BMRB 'complete entry citation' 2010-06-15 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Membrane domain structures of three classes of histidine kinase receptors by cell-free expression and rapid NMR analysis.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20498088 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Maslennikov Innokentiy . . 2 Klammt Christian . . 3 Hwang Eunha . . 4 Kefala Georgia . . 5 Okamura Mizuki . . 6 Esquivies Luis . . 7 Mors Karsten . . 8 Glaubitz Clemens . . 9 Kwiatkowski Witek . . 10 Jeon 'Young Ho' . . 11 Choe Senyon . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 107 _Journal_issue 24 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10902 _Page_last 10907 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'histidine kinase receptor KdpD' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'histidine kinase receptor KdpD' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'histidine kinase receptor KdpD' _Molecular_mass 11442.749 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; MVQIQGSVVAAALSAVITLI AMQWLMAFDAANLVMLYLLG VVVVALFYGRWPSVVATVIN VVSFDLFFIAPRGTLAVSDV QYLLTFAVMLTVGLVIGNLT AGVRYQA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 396 MET 2 397 VAL 3 398 GLN 4 399 ILE 5 400 GLN 6 401 GLY 7 402 SER 8 403 VAL 9 404 VAL 10 405 ALA 11 406 ALA 12 407 ALA 13 408 LEU 14 409 SER 15 410 ALA 16 411 VAL 17 412 ILE 18 413 THR 19 414 LEU 20 415 ILE 21 416 ALA 22 417 MET 23 418 GLN 24 419 TRP 25 420 LEU 26 421 MET 27 422 ALA 28 423 PHE 29 424 ASP 30 425 ALA 31 426 ALA 32 427 ASN 33 428 LEU 34 429 VAL 35 430 MET 36 431 LEU 37 432 TYR 38 433 LEU 39 434 LEU 40 435 GLY 41 436 VAL 42 437 VAL 43 438 VAL 44 439 VAL 45 440 ALA 46 441 LEU 47 442 PHE 48 443 TYR 49 444 GLY 50 445 ARG 51 446 TRP 52 447 PRO 53 448 SER 54 449 VAL 55 450 VAL 56 451 ALA 57 452 THR 58 453 VAL 59 454 ILE 60 455 ASN 61 456 VAL 62 457 VAL 63 458 SER 64 459 PHE 65 460 ASP 66 461 LEU 67 462 PHE 68 463 PHE 69 464 ILE 70 465 ALA 71 466 PRO 72 467 ARG 73 468 GLY 74 469 THR 75 470 LEU 76 471 ALA 77 472 VAL 78 473 SER 79 474 ASP 80 475 VAL 81 476 GLN 82 477 TYR 83 478 LEU 84 479 LEU 85 480 THR 86 481 PHE 87 482 ALA 88 483 VAL 89 484 MET 90 485 LEU 91 486 THR 92 487 VAL 93 488 GLY 94 489 LEU 95 490 VAL 96 491 ILE 97 492 GLY 98 493 ASN 99 494 LEU 100 495 THR 101 496 ALA 102 497 GLY 103 498 VAL 104 499 ARG 105 500 TYR 106 501 GLN 107 502 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-09 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 2KSF "Backbone Structure Of The Membrane Domain Of E. Coli Histidine Kinase Receptor Kdpd, Center For Structures Of Membrane Proteins" 100.00 107 100.00 100.00 1.23e-64 DBJ BAA35352 "fused sensory histidine kinase in two-component regulatory system with KdpE [Escherichia coli str. K12 substr. W3110]" 99.07 894 98.11 98.11 1.48e-58 DBJ BAB34146 "sensor for high-affinity potassium transport system [Escherichia coli O157:H7 str. Sakai]" 99.07 894 98.11 98.11 1.48e-58 DBJ BAG76279 "two-component sensor kinase [Escherichia coli SE11]" 99.07 894 98.11 98.11 1.11e-58 DBJ BAI24084 "fused sensory histidine kinase KdpD in two-component regulatory system with KdpE: signal sensing protein [Escherichia coli O26:" 99.07 894 98.11 98.11 1.13e-58 DBJ BAI29552 "fused sensory histidine kinase KdpD in two-component regulatory system with KdpE: signal sensing protein [Escherichia coli O103" 99.07 894 97.17 98.11 3.18e-58 EMBL CAP75181 "Sensor protein kdpD [Escherichia coli LF82]" 99.07 894 98.11 98.11 3.28e-58 EMBL CAQ31160 "KdpD sensory histidine kinase [Escherichia coli BL21(DE3)]" 99.07 894 98.11 98.11 1.13e-58 EMBL CAQ97539 "fused sensory histidine kinase in two-component regulatory system with KdpE: signal sensing protein ; sensory histidine kinase " 99.07 894 98.11 98.11 1.48e-58 EMBL CAR06880 "fused sensory histidine kinase in two-component regulatory system with KdpE: signal sensing protein ; sensory histidine kinase " 99.07 894 98.11 98.11 3.28e-58 EMBL CAR11989 "fused sensory histidine kinase in two-component regulatory system with KdpE: signal sensing protein ; sensory histidine kinase " 99.07 894 98.11 98.11 1.55e-58 GB AAA24041 "transmembrane protein (kdpD) [Escherichia coli]" 99.07 894 98.11 98.11 1.48e-58 GB AAC73789 "fused sensory histidine kinase in two-component regulatory system with KdpE: signal sensing protein [Escherichia coli str. K-12" 99.07 894 98.11 98.11 1.48e-58 GB AAG55016 "sensor for high-affinity potassium transport system [Escherichia coli O157:H7 str. EDL933]" 99.07 894 98.11 98.11 1.48e-58 GB AAN79253 "Sensor protein kdpD [Escherichia coli CFT073]" 99.07 895 98.11 98.11 1.85e-58 GB AAZ87404 "sensor for high-affinity potassium transport system [Shigella sonnei Ss046]" 99.07 894 98.11 98.11 1.11e-58 REF NP_308750 "sensor protein KdpD [Escherichia coli O157:H7 str. Sakai]" 99.07 894 98.11 98.11 1.48e-58 REF NP_415223 "fused sensory histidine kinase in two-component regulatory system with KdpE: signal sensing protein [Escherichia coli str. K-12" 99.07 894 98.11 98.11 1.48e-58 REF WP_001295875 "MULTISPECIES: two-component system sensor histidine kinase KdpD [Enterobacteriaceae]" 99.07 894 98.11 98.11 1.55e-58 REF WP_001297245 "MULTISPECIES: two-component system sensor histidine kinase KdpD [Enterobacteriaceae]" 99.07 894 98.11 98.11 1.13e-58 REF WP_001298625 "two-component system sensor histidine kinase KdpD [Escherichia coli]" 99.07 894 98.11 98.11 1.58e-58 SP P21865 "RecName: Full=Sensor protein KdpD" 99.07 894 98.11 98.11 1.48e-58 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity 'E. coli' 562 Eubacteria . Escherichia coli kdpD 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 $entity 'cell free synthesis' . E. "coli - cell free" . pIVEX2.3 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DSS 0.5 mM 'natural abundance' Mes-BisTris 20 mM 'natural abundance' 1-myristoyl-2-hydroxy-sn-glycero-3-[phospho-rac-(1-glycerol)] 100 mM 'natural abundance' $entity 0.3 mM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 1.0.6 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 2K.2 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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 pH 6.0 . pH pressure 1 . atm temperature 318 . 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 water C 13 protons ppm 4.7 internal indirect . . . 0.251449530 water H 1 protons ppm 4.7 internal direct . . . 1.0 water N 15 protons ppm 4.7 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 $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' 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 'histidine kinase receptor KdpD' _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 1 396 1 MET C C 171.972 0.000 1 2 396 1 MET CA C 54.666 0.000 1 3 396 1 MET CB C 32.549 0.000 1 4 397 2 VAL H H 8.034 0.000 1 5 397 2 VAL C C 173.941 0.000 1 6 397 2 VAL CA C 61.946 0.000 1 7 397 2 VAL CB C 32.043 0.000 1 8 397 2 VAL N N 122.148 0.000 1 9 398 3 GLN H H 8.306 0.000 1 10 398 3 GLN C C 174.998 0.000 1 11 398 3 GLN CA C 55.108 0.000 1 12 398 3 GLN CB C 28.879 0.000 1 13 398 3 GLN N N 124.031 0.000 1 14 399 4 ILE H H 8.171 0.000 1 15 399 4 ILE CA C 60.317 0.000 1 16 399 4 ILE CB C 38.113 0.000 1 17 399 4 ILE N N 123.217 0.000 1 18 400 5 GLN H H 8.162 0.000 1 19 400 5 GLN CA C 55.402 0.000 1 20 400 5 GLN CB C 28.916 0.000 1 21 400 5 GLN N N 124.365 0.000 1 22 401 6 GLY H H 8.942 0.000 1 23 401 6 GLY CA C 47.102 0.000 1 24 401 6 GLY N N 112.804 0.000 1 25 402 7 SER H H 8.492 0.000 1 26 402 7 SER CA C 60.141 0.000 1 27 402 7 SER CB C 62.352 0.000 1 28 402 7 SER N N 115.734 0.000 1 29 403 8 VAL H H 7.671 0.000 1 30 403 8 VAL C C 173.053 0.000 1 31 403 8 VAL CA C 65.144 0.000 1 32 403 8 VAL CB C 30.841 0.000 1 33 403 8 VAL N N 123.992 0.000 1 34 404 9 VAL H H 7.564 0.000 1 35 404 9 VAL C C 174.314 0.000 1 36 404 9 VAL CA C 66.292 0.000 1 37 404 9 VAL CB C 30.525 0.000 1 38 404 9 VAL N N 120.074 0.000 1 39 405 10 ALA H H 8.191 0.000 1 40 405 10 ALA CA C 55.225 0.000 1 41 405 10 ALA CB C 17.553 0.000 1 42 405 10 ALA N N 120.980 0.000 1 43 406 11 ALA H H 7.784 0.000 1 44 406 11 ALA C C 176.945 0.000 1 45 406 11 ALA CA C 54.762 0.000 1 46 406 11 ALA CB C 17.663 0.000 1 47 406 11 ALA N N 120.764 0.000 1 48 407 12 ALA H H 8.177 0.000 1 49 407 12 ALA CA C 54.784 0.000 1 50 407 12 ALA N N 122.201 0.000 1 51 408 13 LEU H H 8.367 0.000 1 52 408 13 LEU CA C 57.677 0.000 1 53 408 13 LEU CB C 40.741 0.000 1 54 408 13 LEU N N 117.399 0.000 1 55 409 14 SER H H 8.160 0.000 1 56 409 14 SER CA C 61.730 0.000 1 57 409 14 SER CB C 62.451 0.000 1 58 409 14 SER N N 113.434 0.000 1 59 410 15 ALA H H 7.872 0.000 1 60 410 15 ALA C C 173.562 0.000 1 61 410 15 ALA CA C 54.902 0.000 1 62 410 15 ALA CB C 17.743 0.000 1 63 410 15 ALA N N 124.217 0.000 1 64 411 16 VAL H H 8.043 0.000 1 65 411 16 VAL CA C 66.175 0.000 1 66 411 16 VAL CB C 31.031 0.000 1 67 411 16 VAL N N 117.905 0.000 1 68 412 17 ILE H H 8.272 0.000 1 69 412 17 ILE C C 177.277 0.000 1 70 412 17 ILE CA C 64.965 0.000 1 71 412 17 ILE CB C 36.409 0.000 1 72 412 17 ILE N N 119.651 0.000 1 73 413 18 THR H H 7.906 0.000 1 74 413 18 THR C C 175.667 0.000 1 75 413 18 THR CA C 66.620 0.000 1 76 413 18 THR CB C 68.434 0.000 1 77 413 18 THR N N 115.404 0.000 1 78 414 19 LEU H H 7.781 0.000 1 79 414 19 LEU C C 178.771 0.000 1 80 414 19 LEU CA C 57.904 0.000 1 81 414 19 LEU CB C 41.534 0.000 1 82 414 19 LEU N N 121.958 0.000 1 83 415 20 ILE H H 8.103 0.000 1 84 415 20 ILE C C 177.084 0.000 1 85 415 20 ILE CA C 64.291 0.000 1 86 415 20 ILE CB C 37.295 0.000 1 87 415 20 ILE N N 117.950 0.000 1 88 416 21 ALA H H 8.284 0.000 1 89 416 21 ALA CA C 54.460 0.000 1 90 416 21 ALA CB C 17.947 0.000 1 91 416 21 ALA N N 122.093 0.000 1 92 417 22 MET H H 8.108 0.000 1 93 417 22 MET CA C 57.234 0.000 1 94 417 22 MET CB C 31.763 0.000 1 95 417 22 MET N N 115.347 0.000 1 96 418 23 GLN H H 8.086 0.000 1 97 418 23 GLN CA C 57.234 0.000 1 98 418 23 GLN CB C 27.551 0.000 1 99 418 23 GLN N N 117.468 0.000 1 100 419 24 TRP H H 8.047 0.000 1 101 419 24 TRP CA C 59.235 0.000 1 102 419 24 TRP CB C 28.816 0.000 1 103 419 24 TRP N N 119.936 0.000 1 104 420 25 LEU H H 7.824 0.000 1 105 420 25 LEU CA C 56.947 0.000 1 106 420 25 LEU CB C 40.902 0.000 1 107 420 25 LEU N N 119.063 0.000 1 108 421 26 MET H H 7.795 0.000 1 109 421 26 MET C C 176.784 0.000 1 110 421 26 MET CA C 56.697 0.000 1 111 421 26 MET CB C 41.091 0.000 1 112 421 26 MET N N 116.364 0.000 1 113 422 27 ALA H H 7.715 0.000 1 114 422 27 ALA CA C 52.750 0.000 1 115 422 27 ALA CB C 18.312 0.000 1 116 422 27 ALA N N 121.865 0.000 1 117 423 28 PHE H H 7.801 0.000 1 118 423 28 PHE CA C 58.116 0.000 1 119 423 28 PHE CB C 38.750 0.000 1 120 423 28 PHE N N 118.315 0.000 1 121 424 29 ASP H H 8.012 0.000 1 122 424 29 ASP C C 175.345 0.000 1 123 424 29 ASP CA C 53.879 0.000 1 124 424 29 ASP CB C 40.459 0.000 1 125 424 29 ASP N N 121.442 0.000 1 126 425 30 ALA H H 8.331 0.000 1 127 425 30 ALA C C 177.406 0.000 1 128 425 30 ALA CA C 53.960 0.000 1 129 425 30 ALA CB C 17.996 0.000 1 130 425 30 ALA N N 124.687 0.000 1 131 426 31 ALA H H 8.198 0.000 1 132 426 31 ALA CA C 54.048 0.000 1 133 426 31 ALA CB C 17.869 0.000 1 134 426 31 ALA N N 120.365 0.000 1 135 427 32 ASN H H 7.997 0.000 1 136 427 32 ASN CA C 54.515 0.000 1 137 427 32 ASN CB C 38.434 0.000 1 138 427 32 ASN N N 116.030 0.000 1 139 428 33 LEU H H 8.001 0.000 1 140 428 33 LEU C C 175.660 0.000 1 141 428 33 LEU CA C 57.609 0.000 1 142 428 33 LEU CB C 40.902 0.000 1 143 428 33 LEU N N 120.657 0.000 1 144 431 36 LEU H H 7.823 0.000 1 145 431 36 LEU C C 178.346 0.000 1 146 431 36 LEU CA C 57.726 0.000 1 147 431 36 LEU CB C 40.812 0.000 1 148 431 36 LEU N N 118.699 0.000 1 149 432 37 TYR H H 8.009 0.000 1 150 432 37 TYR C C 176.079 0.000 1 151 432 37 TYR CA C 61.289 0.000 1 152 432 37 TYR CB C 37.611 0.000 1 153 432 37 TYR N N 119.736 0.000 1 154 433 38 LEU H H 8.246 0.000 1 155 433 38 LEU C C 179.260 0.000 1 156 433 38 LEU CA C 57.694 0.000 1 157 433 38 LEU CB C 40.712 0.000 1 158 433 38 LEU N N 118.772 0.000 1 159 434 39 LEU H H 8.089 0.000 1 160 434 39 LEU C C 178.346 0.000 1 161 434 39 LEU CA C 57.661 0.000 1 162 434 39 LEU CB C 40.775 0.000 1 163 434 39 LEU N N 119.341 0.000 1 164 435 40 GLY H H 8.277 0.000 1 165 435 40 GLY C C 174.637 0.000 1 166 435 40 GLY CA C 47.486 0.000 1 167 435 40 GLY N N 107.133 0.000 1 168 436 41 VAL H H 8.066 0.000 1 169 436 41 VAL C C 175.333 0.000 1 170 436 41 VAL CA C 66.528 0.000 1 171 436 41 VAL CB C 30.841 0.000 1 172 436 41 VAL N N 120.586 0.000 1 173 437 42 VAL H H 7.641 0.000 1 174 437 42 VAL CA C 66.263 0.000 1 175 437 42 VAL CB C 30.967 0.000 1 176 437 42 VAL N N 119.807 0.000 1 177 438 43 VAL H H 8.248 0.000 1 178 438 43 VAL C C 179.941 0.000 1 179 438 43 VAL CA C 66.910 0.000 1 180 438 43 VAL CB C 30.904 0.000 1 181 438 43 VAL N N 119.419 0.000 1 182 439 44 VAL H H 8.277 0.000 1 183 439 44 VAL CA C 66.982 0.000 1 184 439 44 VAL CB C 30.800 0.000 1 185 439 44 VAL N N 119.457 0.000 1 186 440 45 ALA H H 8.004 0.000 1 187 440 45 ALA CA C 55.007 0.000 1 188 440 45 ALA CB C 17.616 0.000 1 189 440 45 ALA N N 121.494 0.000 1 190 441 46 LEU H H 8.150 0.000 1 191 441 46 LEU C C 178.707 0.000 1 192 441 46 LEU CA C 57.336 0.000 1 193 441 46 LEU CB C 41.281 0.000 1 194 441 46 LEU N N 118.803 0.000 1 195 442 47 PHE H H 8.168 0.000 1 196 442 47 PHE C C 176.788 0.000 1 197 442 47 PHE CA C 60.128 0.000 1 198 442 47 PHE CB C 39.067 0.000 1 199 442 47 PHE N N 117.301 0.000 1 200 443 48 TYR H H 8.513 0.000 1 201 443 48 TYR C C 177.097 0.000 1 202 443 48 TYR CA C 60.501 0.000 1 203 443 48 TYR CB C 37.864 0.000 1 204 443 48 TYR N N 119.591 0.000 1 205 444 49 GLY H H 8.077 0.000 1 206 444 49 GLY CA C 45.865 0.000 1 207 444 49 GLY N N 106.612 0.000 1 208 445 50 ARG H H 7.714 0.000 1 209 445 50 ARG C C 176.970 0.000 1 210 445 50 ARG CA C 55.490 0.000 1 211 445 50 ARG CB C 29.765 0.000 1 212 445 50 ARG N N 118.669 0.000 1 213 446 51 TRP H H 8.014 0.000 1 214 446 51 TRP CA C 58.333 0.000 1 215 446 51 TRP CB C 27.677 0.000 1 216 446 51 TRP N N 120.580 0.000 1 217 448 53 SER H H 8.025 0.000 1 218 448 53 SER CA C 60.875 0.000 1 219 448 53 SER CB C 62.267 0.000 1 220 448 53 SER N N 113.877 0.000 1 221 449 54 VAL H H 7.828 0.000 1 222 449 54 VAL CA C 65.799 0.000 1 223 449 54 VAL CB C 30.942 0.000 1 224 449 54 VAL N N 123.976 0.000 1 225 450 55 VAL H H 7.898 0.000 1 226 450 55 VAL C C 173.938 0.000 1 227 450 55 VAL CA C 66.940 0.000 1 228 450 55 VAL CB C 30.841 0.000 1 229 450 55 VAL N N 119.374 0.000 1 230 451 56 ALA H H 7.882 0.000 1 231 451 56 ALA C C 179.801 0.000 1 232 451 56 ALA CA C 55.097 0.000 1 233 451 56 ALA CB C 17.806 0.000 1 234 451 56 ALA N N 120.028 0.000 1 235 452 57 THR H H 7.738 0.000 1 236 452 57 THR CA C 66.783 0.000 1 237 452 57 THR CB C 68.363 0.000 1 238 452 57 THR N N 114.718 0.000 1 239 453 58 VAL H H 8.085 0.000 1 240 453 58 VAL CA C 66.822 0.000 1 241 453 58 VAL CB C 30.651 0.000 1 242 453 58 VAL N N 120.880 0.000 1 243 454 59 ILE H H 8.278 0.000 1 244 454 59 ILE CA C 64.762 0.000 1 245 454 59 ILE CB C 36.979 0.000 1 246 454 59 ILE N N 118.052 0.000 1 247 455 60 ASN H H 7.933 0.000 1 248 455 60 ASN C C 177.007 0.000 1 249 455 60 ASN CA C 55.941 0.000 1 250 455 60 ASN CB C 38.624 0.000 1 251 455 60 ASN N N 118.984 0.000 1 252 456 61 VAL H H 8.120 0.000 1 253 456 61 VAL C C 177.123 0.000 1 254 456 61 VAL CA C 65.115 0.000 1 255 456 61 VAL CB C 31.368 0.000 1 256 456 61 VAL N N 118.817 0.000 1 257 457 62 VAL H H 8.144 0.000 1 258 457 62 VAL CA C 64.880 0.000 1 259 457 62 VAL CB C 30.904 0.000 1 260 457 62 VAL N N 118.112 0.000 1 261 458 63 SER H H 7.977 0.000 1 262 458 63 SER CA C 60.141 0.000 1 263 458 63 SER CB C 63.175 0.000 1 264 458 63 SER N N 115.018 0.000 1 265 459 64 PHE H H 7.985 0.000 1 266 459 64 PHE C C 176.376 0.000 1 267 459 64 PHE CA C 59.493 0.000 1 268 459 64 PHE CB C 38.814 0.000 1 269 459 64 PHE N N 120.886 0.000 1 270 460 65 ASP H H 8.307 0.000 1 271 460 65 ASP C C 176.479 0.000 1 272 460 65 ASP CA C 54.931 0.000 1 273 460 65 ASP CB C 38.497 0.000 1 274 460 65 ASP N N 118.253 0.000 1 275 461 66 LEU H H 8.019 0.000 1 276 461 66 LEU C C 177.071 0.000 1 277 461 66 LEU CA C 56.655 0.000 1 278 461 66 LEU CB C 41.091 0.000 1 279 461 66 LEU N N 120.290 0.000 1 280 462 67 PHE H H 7.693 0.000 1 281 462 67 PHE CA C 59.052 0.000 1 282 462 67 PHE CB C 38.118 0.000 1 283 462 67 PHE N N 116.091 0.000 1 284 463 68 PHE H H 7.560 0.000 1 285 463 68 PHE CA C 58.610 0.000 1 286 463 68 PHE CB C 38.624 0.000 1 287 463 68 PHE N N 117.062 0.000 1 288 464 69 ILE H H 7.438 0.000 1 289 464 69 ILE C C 174.791 0.000 1 290 464 69 ILE CA C 61.081 0.000 1 291 464 69 ILE CB C 38.244 0.000 1 292 464 69 ILE N N 116.947 0.000 1 293 465 70 ALA H H 7.791 0.000 1 294 465 70 ALA CA C 50.957 0.000 1 295 465 70 ALA CB C 17.490 0.000 1 296 465 70 ALA N N 124.649 0.000 1 297 467 72 ARG H H 8.217 0.000 1 298 467 72 ARG C C 176.698 0.000 1 299 467 72 ARG CA C 56.077 0.000 1 300 467 72 ARG CB C 29.765 0.000 1 301 467 72 ARG N N 119.724 0.000 1 302 468 73 GLY H H 8.286 0.000 1 303 468 73 GLY C C 173.748 0.000 1 304 468 73 GLY CA C 45.461 0.000 1 305 468 73 GLY N N 109.340 0.000 1 306 469 74 THR H H 7.864 0.000 1 307 469 74 THR C C 174.423 0.000 1 308 469 74 THR CA C 62.238 0.000 1 309 469 74 THR CB C 69.502 0.000 1 310 469 74 THR N N 113.543 0.000 1 311 470 75 LEU H H 7.988 0.000 1 312 470 75 LEU C C 175.915 0.000 1 313 470 75 LEU CA C 54.804 0.000 1 314 470 75 LEU CB C 42.420 0.000 1 315 470 75 LEU N N 123.822 0.000 1 316 471 76 ALA H H 8.409 0.000 1 317 471 76 ALA C C 178.179 0.000 1 318 471 76 ALA CA C 51.252 0.000 1 319 471 76 ALA CB C 19.578 0.000 1 320 471 76 ALA N N 125.300 0.000 1 321 472 77 VAL H H 8.459 0.000 1 322 472 77 VAL CA C 65.439 0.000 1 323 472 77 VAL CB C 30.967 0.000 1 324 472 77 VAL N N 120.745 0.000 1 325 473 78 SER H H 8.219 0.000 1 326 473 78 SER CA C 60.376 0.000 1 327 473 78 SER CB C 62.162 0.000 1 328 473 78 SER N N 114.751 0.000 1 329 474 79 ASP H H 7.777 0.000 1 330 474 79 ASP CA C 56.006 0.000 1 331 474 79 ASP CB C 39.826 0.000 1 332 474 79 ASP N N 121.536 0.000 1 333 475 80 VAL H H 7.890 0.000 1 334 475 80 VAL CA C 65.851 0.000 1 335 475 80 VAL CB C 30.942 0.000 1 336 475 80 VAL N N 119.318 0.000 1 337 476 81 GLN H H 8.361 0.000 1 338 476 81 GLN C C 178.127 0.000 1 339 476 81 GLN CA C 59.611 0.000 1 340 476 81 GLN CB C 27.551 0.000 1 341 476 81 GLN N N 119.415 0.000 1 342 477 82 TYR H H 7.952 0.000 1 343 477 82 TYR CA C 60.850 0.000 1 344 477 82 TYR CB C 37.422 0.000 1 345 477 82 TYR N N 120.512 0.000 1 346 478 83 LEU H H 7.922 0.000 1 347 478 83 LEU CA C 57.668 0.000 1 348 478 83 LEU CB C 41.281 0.000 1 349 478 83 LEU N N 120.045 0.000 1 350 479 84 LEU H H 8.245 0.000 1 351 479 84 LEU C C 174.860 0.000 1 352 479 84 LEU CA C 57.581 0.000 1 353 479 84 LEU CB C 40.965 0.000 1 354 479 84 LEU N N 117.967 0.000 1 355 480 85 THR H H 7.939 0.000 1 356 480 85 THR CA C 66.458 0.000 1 357 480 85 THR CB C 68.300 0.000 1 358 480 85 THR N N 114.231 0.000 1 359 481 86 PHE H H 8.113 0.000 1 360 481 86 PHE C C 177.032 0.000 1 361 481 86 PHE CA C 60.671 0.000 1 362 481 86 PHE CB C 38.371 0.000 1 363 481 86 PHE N N 122.401 0.000 1 364 482 87 ALA H H 8.396 0.000 1 365 482 87 ALA C C 179.982 0.000 1 366 482 87 ALA CA C 55.196 0.000 1 367 482 87 ALA CB C 17.553 0.000 1 368 482 87 ALA N N 121.058 0.000 1 369 483 88 VAL H H 8.287 0.000 1 370 483 88 VAL CA C 66.763 0.000 1 371 483 88 VAL CB C 30.651 0.000 1 372 483 88 VAL N N 119.071 0.000 1 373 484 89 MET H H 8.131 0.000 1 374 484 89 MET C C 177.831 0.000 1 375 484 89 MET CA C 58.316 0.000 1 376 484 89 MET CB C 30.841 0.000 1 377 484 89 MET N N 118.956 0.000 1 378 485 90 LEU H H 8.220 0.000 1 379 485 90 LEU C C 177.455 0.000 1 380 485 90 LEU CA C 57.462 0.000 1 381 485 90 LEU CB C 41.534 0.000 1 382 485 90 LEU N N 120.663 0.000 1 383 486 91 THR H H 7.750 0.000 1 384 486 91 THR C C 176.092 0.000 1 385 486 91 THR CA C 66.910 0.000 1 386 486 91 THR CB C 68.110 0.000 1 387 486 91 THR N N 115.074 0.000 1 388 487 92 VAL H H 8.504 0.000 1 389 487 92 VAL C C 177.599 0.000 1 390 487 92 VAL CA C 66.718 0.000 1 391 487 92 VAL CB C 30.778 0.000 1 392 487 92 VAL N N 121.058 0.000 1 393 488 93 GLY H H 8.060 0.000 1 394 488 93 GLY CA C 46.994 0.000 1 395 488 93 GLY N N 106.382 0.000 1 396 489 94 LEU H H 7.924 0.000 1 397 489 94 LEU C C 178.732 0.000 1 398 489 94 LEU CA C 57.207 0.000 1 399 489 94 LEU CB C 41.598 0.000 1 400 489 94 LEU N N 122.341 0.000 1 401 490 95 VAL H H 8.041 0.000 1 402 490 95 VAL C C 177.470 0.000 1 403 490 95 VAL CA C 65.851 0.000 1 404 490 95 VAL CB C 31.474 0.000 1 405 490 95 VAL N N 118.940 0.000 1 406 491 96 ILE H H 8.451 0.000 1 407 491 96 ILE C C 178.359 0.000 1 408 491 96 ILE CA C 63.849 0.000 1 409 491 96 ILE CB C 36.725 0.000 1 410 491 96 ILE N N 118.702 0.000 1 411 492 97 GLY H H 8.224 0.000 1 412 492 97 GLY CA C 46.407 0.000 1 413 492 97 GLY N N 108.749 0.000 1 414 493 98 ASN H H 7.846 0.000 1 415 493 98 ASN C C 176.234 0.000 1 416 493 98 ASN CA C 54.934 0.000 1 417 493 98 ASN CB C 39.383 0.000 1 418 493 98 ASN N N 118.488 0.000 1 419 494 99 LEU H H 8.103 0.000 1 420 494 99 LEU CA C 56.557 0.000 1 421 494 99 LEU CB C 41.724 0.000 1 422 494 99 LEU N N 120.278 0.000 1 423 495 100 THR H H 7.881 0.000 1 424 495 100 THR C C 174.779 0.000 1 425 495 100 THR CA C 62.412 0.000 1 426 495 100 THR CB C 69.249 0.000 1 427 495 100 THR N N 110.124 0.000 1 428 496 101 ALA H H 7.812 0.000 1 429 496 101 ALA C C 178.217 0.000 1 430 496 101 ALA CA C 53.240 0.000 1 431 496 101 ALA CB C 18.376 0.000 1 432 496 101 ALA N N 124.945 0.000 1 433 497 102 GLY H H 8.159 0.000 1 434 497 102 GLY C C 174.070 0.000 1 435 497 102 GLY CA C 45.453 0.000 1 436 497 102 GLY N N 106.755 0.000 1 437 498 103 VAL H H 7.752 0.000 1 438 498 103 VAL C C 175.641 0.000 1 439 498 103 VAL CA C 62.407 0.000 1 440 498 103 VAL CB C 31.727 0.000 1 441 498 103 VAL N N 118.863 0.000 1 442 499 104 ARG H H 8.068 0.000 1 443 499 104 ARG C C 175.448 0.000 1 444 499 104 ARG CA C 55.701 0.000 1 445 499 104 ARG CB C 30.208 0.000 1 446 499 104 ARG N N 123.255 0.000 1 447 500 105 TYR H H 8.001 0.000 1 448 500 105 TYR C C 174.946 0.000 1 449 500 105 TYR CA C 57.697 0.000 1 450 500 105 TYR CB C 38.371 0.000 1 451 500 105 TYR N N 121.362 0.000 1 452 501 106 GLN H H 7.993 0.000 1 453 501 106 GLN C C 173.877 0.000 1 454 501 106 GLN CA C 55.209 0.000 1 455 501 106 GLN CB C 29.259 0.000 1 456 501 106 GLN N N 123.166 0.000 1 457 502 107 ALA H H 7.868 0.000 1 458 502 107 ALA C C 182.427 0.000 1 459 502 107 ALA CA C 53.457 0.000 1 460 502 107 ALA CB C 19.388 0.000 1 461 502 107 ALA N N 131.646 0.000 1 stop_ save_