data_19629 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N, and 13C Chemical Shift Assignments of the Dark State of a Cyanobacterial GAF Domain (NpF2164-GAF3) ; _BMRB_accession_number 19629 _BMRB_flat_file_name bmr19629.str _Entry_type original _Submission_date 2013-11-21 _Accession_date 2013-11-21 _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 Lim Sunghyuk . . 2 Rockwell Nathan . . 3 Martin Shelley . . 4 Dallas Jerry . . 5 Lagarias J. . . 6 Ames James . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 213 "13C chemical shifts" 357 "15N chemical shifts" 132 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-11 original author . stop_ _Original_release_date 2014-02-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (15)N, and (13)C chemical shift assignments of cyanobacteriochrome NpF2164g3 in the photoproduct state.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23749453 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lim Sunghyuk . . 2 Rockwell Nathan C. . 3 Martin Shelley S. . 4 Lagarias 'J. Clark' . . 5 Ames James B. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _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 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Cyanobacterial GAF domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Cyanobacterial GAF domain' $Cyanobacterial_GAF_domain Phycocyanobilin $entity_CYC stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Phycocyanobilin-bound cyanobacterial GAF domain' save_ ######################## # Monomeric polymers # ######################## save_Cyanobacterial_GAF_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Cyanobacterial_GAF_domain _Molecular_mass . _Mol_thiol_state 'other bond and free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 223 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MERERTVFGIIEKIGQATDL RTLFRTATQERRRFLKCDRV VVYQFHPDWSGEVIAESVGA GWSSLVEMQEQDGILKTGLI SSERCNIKDYGSPVKADADT YLKETQGGMYAKGTRFRKVN DISAAGFSSCYLESLEKFQA KAYIIVPVFRAGNLWGLLAA YQNSEVRQWTEEEAGALLQI AEPLSIALQQAEYIEQLRLK NLE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 442 MET 2 443 GLY 3 444 SER 4 445 SER 5 446 HIS 6 447 HIS 7 448 HIS 8 449 HIS 9 450 HIS 10 451 HIS 11 452 SER 12 453 SER 13 454 GLY 14 455 LEU 15 456 VAL 16 457 PRO 17 458 ARG 18 459 GLY 19 460 SER 20 461 HIS 21 462 MET 22 463 GLU 23 464 ARG 24 465 GLU 25 466 ARG 26 467 THR 27 468 VAL 28 469 PHE 29 470 GLY 30 471 ILE 31 472 ILE 32 473 GLU 33 474 LYS 34 475 ILE 35 476 GLY 36 477 GLN 37 478 ALA 38 479 THR 39 480 ASP 40 481 LEU 41 482 ARG 42 483 THR 43 484 LEU 44 485 PHE 45 486 ARG 46 487 THR 47 488 ALA 48 489 THR 49 490 GLN 50 491 GLU 51 492 ARG 52 493 ARG 53 494 ARG 54 495 PHE 55 496 LEU 56 497 LYS 57 498 CYS 58 499 ASP 59 500 ARG 60 501 VAL 61 502 VAL 62 503 VAL 63 504 TYR 64 505 GLN 65 506 PHE 66 507 HIS 67 508 PRO 68 509 ASP 69 510 TRP 70 511 SER 71 512 GLY 72 513 GLU 73 514 VAL 74 515 ILE 75 516 ALA 76 517 GLU 77 518 SER 78 519 VAL 79 520 GLY 80 521 ALA 81 522 GLY 82 523 TRP 83 524 SER 84 525 SER 85 526 LEU 86 527 VAL 87 528 GLU 88 529 MET 89 530 GLN 90 531 GLU 91 532 GLN 92 533 ASP 93 534 GLY 94 535 ILE 95 536 LEU 96 537 LYS 97 538 THR 98 539 GLY 99 540 LEU 100 541 ILE 101 542 SER 102 543 SER 103 544 GLU 104 545 ARG 105 546 CYS 106 547 ASN 107 548 ILE 108 549 LYS 109 550 ASP 110 551 TYR 111 552 GLY 112 553 SER 113 554 PRO 114 555 VAL 115 556 LYS 116 557 ALA 117 558 ASP 118 559 ALA 119 560 ASP 120 561 THR 121 562 TYR 122 563 LEU 123 564 LYS 124 565 GLU 125 566 THR 126 567 GLN 127 568 GLY 128 569 GLY 129 570 MET 130 571 TYR 131 572 ALA 132 573 LYS 133 574 GLY 134 575 THR 135 576 ARG 136 577 PHE 137 578 ARG 138 579 LYS 139 580 VAL 140 581 ASN 141 582 ASP 142 583 ILE 143 584 SER 144 585 ALA 145 586 ALA 146 587 GLY 147 588 PHE 148 589 SER 149 590 SER 150 591 CYS 151 592 TYR 152 593 LEU 153 594 GLU 154 595 SER 155 596 LEU 156 597 GLU 157 598 LYS 158 599 PHE 159 600 GLN 160 601 ALA 161 602 LYS 162 603 ALA 163 604 TYR 164 605 ILE 165 606 ILE 166 607 VAL 167 608 PRO 168 609 VAL 169 610 PHE 170 611 ARG 171 612 ALA 172 613 GLY 173 614 ASN 174 615 LEU 175 616 TRP 176 617 GLY 177 618 LEU 178 619 LEU 179 620 ALA 180 621 ALA 181 622 TYR 182 623 GLN 183 624 ASN 184 625 SER 185 626 GLU 186 627 VAL 187 628 ARG 188 629 GLN 189 630 TRP 190 631 THR 191 632 GLU 192 633 GLU 193 634 GLU 194 635 ALA 195 636 GLY 196 637 ALA 197 638 LEU 198 639 LEU 199 640 GLN 200 641 ILE 201 642 ALA 202 643 GLU 203 644 PRO 204 645 LEU 205 646 SER 206 647 ILE 207 648 ALA 208 649 LEU 209 650 GLN 210 651 GLN 211 652 ALA 212 653 GLU 213 654 TYR 214 655 ILE 215 656 GLU 216 657 GLN 217 658 LEU 218 659 ARG 219 660 LEU 220 661 LYS 221 662 ASN 222 663 LEU 223 664 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-02-17 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 19150 NpF2164-GAF3 100.00 223 99.55 99.55 6.49e-163 stop_ save_ ############# # Ligands # ############# save_CYC _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common PHYCOCYANOBILIN _BMRB_code CYC _PDB_code CYC _Molecular_mass 588.694 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CHA CHA C . 0 . ? NA NA N . 0 . ? C1A C1A C . 0 . ? C2A C2A C . 0 . ? C3A C3A C . 0 . ? C4A C4A C . 0 . ? CMA CMA C . 0 . ? CAA CAA C . 0 . ? CBA CBA C . 0 . ? CGA CGA C . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? CHB CHB C . 0 . ? NB NB N . 0 . ? C1B C1B C . 0 . ? C2B C2B C . 0 . ? C3B C3B C . 0 . ? C4B C4B C . 0 . ? CMB CMB C . 0 . ? CAB CAB C . 0 . ? CBB CBB C . 0 . ? OB OB O . 0 . ? NC NC N . 0 . ? C1C C1C C . 0 . ? C2C C2C C . 0 . ? C3C C3C C . 0 . ? C4C C4C C . 0 . ? CMC CMC C . 0 . ? CAC CAC C . 0 . ? CBC CBC C . 0 . ? OC OC O . 0 . ? CHD CHD C . 0 . ? ND ND N . 0 . ? C1D C1D C . 0 . ? C2D C2D C . 0 . ? C3D C3D C . 0 . ? C4D C4D C . 0 . ? CMD CMD C . 0 . ? CAD CAD C . 0 . ? CBD CBD C . 0 . ? CGD CGD C . 0 . ? O1D O1D O . 0 . ? O2D O2D O . 0 . ? HHA HHA H . 0 . ? HMA1 HMA1 H . 0 . ? HMA2 HMA2 H . 0 . ? HMA3 HMA3 H . 0 . ? HAA1 HAA1 H . 0 . ? HAA2 HAA2 H . 0 . ? HBA1 HBA1 H . 0 . ? HBA2 HBA2 H . 0 . ? H2A H2A H . 0 . ? HHB HHB H . 0 . ? HB HB H . 0 . ? HMB1 HMB1 H . 0 . ? HMB2 HMB2 H . 0 . ? HMB3 HMB3 H . 0 . ? HAB1 HAB1 H . 0 . ? HAB2 HAB2 H . 0 . ? HBB1 HBB1 H . 0 . ? HBB2 HBB2 H . 0 . ? HBB3 HBB3 H . 0 . ? HC HC H . 0 . ? H2C H2C H . 0 . ? H3C H3C H . 0 . ? HMC1 HMC1 H . 0 . ? HMC2 HMC2 H . 0 . ? HMC3 HMC3 H . 0 . ? HAC1 HAC1 H . 0 . ? HAC2 HAC2 H . 0 . ? HBC1 HBC1 H . 0 . ? HBC2 HBC2 H . 0 . ? HBC3 HBC3 H . 0 . ? HHD HHD H . 0 . ? HD HD H . 0 . ? HMD1 HMD1 H . 0 . ? HMD2 HMD2 H . 0 . ? HMD3 HMD3 H . 0 . ? HAD1 HAD1 H . 0 . ? HAD2 HAD2 H . 0 . ? HBD1 HBD1 H . 0 . ? HBD2 HBD2 H . 0 . ? H2D H2D H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB CHA C1A ? ? SING CHA C4D ? ? SING CHA HHA ? ? SING NA C1A ? ? DOUB NA C4A ? ? SING C1A C2A ? ? DOUB C2A C3A ? ? SING C2A CAA ? ? SING C3A C4A ? ? SING C3A CMA ? ? SING C4A CHB ? ? SING CMA HMA1 ? ? SING CMA HMA2 ? ? SING CMA HMA3 ? ? SING CAA CBA ? ? SING CAA HAA1 ? ? SING CAA HAA2 ? ? SING CBA CGA ? ? SING CBA HBA1 ? ? SING CBA HBA2 ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING O2A H2A ? ? DOUB CHB C1B ? ? SING CHB HHB ? ? SING NB C1B ? ? SING NB C4B ? ? SING NB HB ? ? SING C1B C2B ? ? DOUB C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? SING C3B CAB ? ? DOUB C4B OB ? ? SING CMB HMB1 ? ? SING CMB HMB2 ? ? SING CMB HMB3 ? ? SING CAB CBB ? ? SING CAB HAB1 ? ? SING CAB HAB2 ? ? SING CBB HBB1 ? ? SING CBB HBB2 ? ? SING CBB HBB3 ? ? SING NC C1C ? ? SING NC C4C ? ? SING NC HC ? ? SING C1C C2C ? ? DOUB C1C OC ? ? SING C2C C3C ? ? SING C2C CMC ? ? SING C2C H2C ? ? SING C3C C4C ? ? SING C3C CAC ? ? SING C3C H3C ? ? DOUB C4C CHD ? ? SING CMC HMC1 ? ? SING CMC HMC2 ? ? SING CMC HMC3 ? ? SING CAC CBC ? ? SING CAC HAC1 ? ? SING CAC HAC2 ? ? SING CBC HBC1 ? ? SING CBC HBC2 ? ? SING CBC HBC3 ? ? SING CHD C1D ? ? SING CHD HHD ? ? SING ND C1D ? ? SING ND C4D ? ? SING ND HD ? ? DOUB C1D C2D ? ? SING C2D C3D ? ? SING C2D CMD ? ? DOUB C3D C4D ? ? SING C3D CAD ? ? SING CMD HMD1 ? ? SING CMD HMD2 ? ? SING CMD HMD3 ? ? SING CAD CBD ? ? SING CAD HAD1 ? ? SING CAD HAD2 ? ? SING CBD CGD ? ? SING CBD HBD1 ? ? SING CBD HBD2 ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2D H2D ? ? 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 $Cyanobacterial_GAF_domain cyanobacteria 272131 Bacteria . Nostoc punctiforme 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 $Cyanobacterial_GAF_domain 'recombinant technology' . Escherichia coli . pET28 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '15N labeled sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Cyanobacterial_GAF_domain 0.7 mM '[U-99% 15N]' 'sodium phosphate' 10 mM 'natural abundance' TCEP 1.2 mM [U-2H] D2O 7 % '[U-99% 2H]' H2O 93 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '15N AND 13C labeled sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Cyanobacterial_GAF_domain 0.7 mM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 10 mM 'natural abundance' TCEP 1.2 mM [U-2H] D2O 7 % '[U-99% 2H]' H2O 93 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCACO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_2 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 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' 25 . mM pH 7.4 . pH pressure 1 . atm temperature 301 . 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 na C 13 na ppm 41.706 na indirect . . . 0.251449530 water H 1 protons ppm 4.744 internal direct . . . 1.000000000 na N 15 na ppm 118.050 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_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N TOCSY' '3D HNCO' '3D HNCACO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Cyanobacterial GAF domain' _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 1 468 27 VAL C C 177.349 0.000 1 2 468 27 VAL CA C 66.195 0.024 1 3 468 27 VAL CB C 31.118 0.000 1 4 469 28 PHE H H 7.993 0.000 1 5 469 28 PHE HA H 4.146 0.000 1 6 469 28 PHE C C 178.168 0.000 1 7 469 28 PHE CA C 61.208 0.000 1 8 469 28 PHE CB C 38.095 0.000 1 9 469 28 PHE N N 119.446 0.000 1 10 470 29 GLY H H 8.177 0.001 1 11 470 29 GLY C C 176.704 0.000 1 12 470 29 GLY CA C 46.863 0.000 1 13 470 29 GLY N N 107.765 0.009 1 14 471 30 ILE H H 7.721 0.003 1 15 471 30 ILE CA C 65.973 0.000 1 16 471 30 ILE N N 122.777 0.033 1 17 472 31 ILE H H 7.911 0.003 1 18 472 31 ILE C C 178.600 0.000 1 19 472 31 ILE CA C 66.098 0.000 1 20 472 31 ILE N N 120.755 0.031 1 21 473 32 GLU H H 8.137 0.003 1 22 473 32 GLU HA H 3.920 0.000 1 23 473 32 GLU C C 178.922 0.000 1 24 473 32 GLU CA C 59.513 0.025 1 25 473 32 GLU CB C 29.683 0.000 1 26 473 32 GLU N N 120.772 0.027 1 27 474 33 LYS H H 7.557 0.011 1 28 474 33 LYS HA H 4.001 0.000 1 29 474 33 LYS C C 180.683 0.000 1 30 474 33 LYS CA C 59.377 0.059 1 31 474 33 LYS CB C 32.580 0.000 1 32 474 33 LYS N N 118.986 0.024 1 33 475 34 ILE H H 8.502 0.006 6 34 475 34 ILE HA H 3.643 0.000 1 35 475 34 ILE C C 177.384 0.000 1 36 475 34 ILE CA C 65.706 0.000 1 37 475 34 ILE CB C 37.393 0.000 1 38 475 34 ILE N N 120.034 0.047 1 39 476 35 GLY H H 7.814 0.015 1 40 476 35 GLY C C 174.562 0.000 1 41 476 35 GLY CA C 46.180 0.000 1 42 476 35 GLY N N 105.319 0.018 1 43 477 36 GLN H H 7.247 0.000 1 44 477 36 GLN HA H 4.326 0.000 1 45 477 36 GLN C C 176.312 0.000 1 46 477 36 GLN CA C 55.389 0.016 1 47 477 36 GLN CB C 29.430 0.000 1 48 477 36 GLN N N 116.628 0.000 1 49 478 37 ALA H H 7.416 0.004 1 50 478 37 ALA C C 178.325 0.000 1 51 478 37 ALA CA C 52.907 0.056 1 52 478 37 ALA CB C 19.250 0.000 1 53 478 37 ALA N N 122.828 0.028 1 54 479 38 THR H H 8.395 0.000 1 55 479 38 THR C C 173.682 0.000 1 56 479 38 THR CA C 61.971 0.000 1 57 479 38 THR CB C 69.457 0.000 1 58 479 38 THR N N 110.700 0.000 1 59 480 39 ASP H H 7.511 0.002 1 60 480 39 ASP C C 175.380 0.000 1 61 480 39 ASP CA C 52.807 0.009 1 62 480 39 ASP CB C 43.176 0.000 1 63 480 39 ASP N N 117.348 0.015 1 64 481 40 LEU H H 8.747 0.002 1 65 481 40 LEU HA H 3.733 0.000 1 66 481 40 LEU C C 177.683 0.000 1 67 481 40 LEU CA C 57.946 0.000 1 68 481 40 LEU CB C 41.931 0.000 1 69 481 40 LEU N N 121.933 0.028 1 70 482 41 ARG H H 8.312 0.001 1 71 482 41 ARG HA H 4.089 0.000 1 72 482 41 ARG C C 179.962 0.000 1 73 482 41 ARG CA C 60.139 0.049 1 74 482 41 ARG CB C 29.297 0.000 1 75 482 41 ARG N N 118.095 0.026 1 76 483 42 THR H H 8.575 0.000 1 77 483 42 THR C C 176.700 0.000 1 78 483 42 THR CA C 66.794 0.000 1 79 483 42 THR CB C 68.032 0.000 1 80 483 42 THR N N 116.999 0.000 1 81 484 43 LEU H H 8.109 0.000 1 82 484 43 LEU C C 178.454 0.000 1 83 484 43 LEU CA C 59.984 0.000 1 84 484 43 LEU CB C 41.843 0.000 1 85 484 43 LEU N N 126.275 0.006 1 86 485 44 PHE H H 8.304 0.000 1 87 485 44 PHE C C 178.915 0.000 1 88 485 44 PHE CA C 60.442 0.000 1 89 485 44 PHE N N 115.939 0.000 1 90 486 45 ARG H H 8.355 0.000 1 91 486 45 ARG HA H 4.062 0.000 1 92 486 45 ARG C C 178.261 0.000 1 93 486 45 ARG CA C 60.412 0.000 1 94 486 45 ARG CB C 30.416 0.000 1 95 486 45 ARG N N 122.129 0.000 1 96 487 46 THR H H 8.703 0.003 1 97 487 46 THR HA H 3.996 0.000 1 98 487 46 THR C C 175.798 0.000 1 99 487 46 THR CA C 66.669 0.000 1 100 487 46 THR CB C 68.898 0.000 1 101 487 46 THR N N 116.360 0.009 1 102 488 47 ALA H H 8.517 0.001 1 103 488 47 ALA HA H 3.760 0.000 1 104 488 47 ALA C C 178.915 0.000 1 105 488 47 ALA CA C 56.360 0.000 1 106 488 47 ALA CB C 18.136 0.000 1 107 488 47 ALA N N 121.043 0.022 1 108 489 48 THR H H 7.854 0.006 1 109 489 48 THR CA C 65.674 0.000 1 110 489 48 THR N N 104.211 0.023 1 111 492 51 ARG C C 178.008 0.000 1 112 492 51 ARG CA C 57.989 0.000 1 113 493 52 ARG H H 8.193 0.001 1 114 493 52 ARG HA H 4.050 0.000 1 115 493 52 ARG C C 178.971 0.000 1 116 493 52 ARG CA C 60.713 0.000 1 117 493 52 ARG N N 120.329 0.015 1 118 494 53 ARG H H 7.553 0.001 1 119 494 53 ARG C C 178.642 0.000 1 120 494 53 ARG CA C 58.868 0.000 1 121 494 53 ARG CB C 30.186 0.000 1 122 494 53 ARG N N 116.744 0.027 1 123 495 54 PHE H H 8.301 0.000 1 124 495 54 PHE HA H 4.293 0.000 1 125 495 54 PHE C C 176.897 0.000 1 126 495 54 PHE CA C 61.136 0.000 1 127 495 54 PHE CB C 40.570 0.000 1 128 495 54 PHE N N 120.366 0.000 1 129 496 55 LEU H H 8.511 0.000 1 130 496 55 LEU C C 176.820 0.000 1 131 496 55 LEU CA C 55.002 0.000 1 132 496 55 LEU N N 114.695 0.000 1 133 497 56 LYS H H 8.053 0.000 1 134 497 56 LYS C C 176.517 0.000 1 135 497 56 LYS CA C 57.066 0.000 1 136 497 56 LYS CB C 29.478 0.000 1 137 497 56 LYS N N 118.604 0.000 1 138 498 57 CYS H H 7.547 0.000 1 139 498 57 CYS HA H 5.945 0.000 1 140 498 57 CYS C C 173.420 0.000 1 141 498 57 CYS CA C 55.199 0.105 1 142 498 57 CYS CB C 30.071 0.000 1 143 498 57 CYS N N 113.331 0.000 1 144 499 58 ASP H H 7.703 0.001 1 145 499 58 ASP C C 175.360 0.000 1 146 499 58 ASP CA C 57.427 0.000 1 147 499 58 ASP N N 116.748 0.020 1 148 500 59 ARG H H 8.019 0.000 1 149 500 59 ARG HA H 5.462 0.000 1 150 500 59 ARG C C 174.486 0.000 1 151 500 59 ARG CA C 55.378 0.000 1 152 500 59 ARG N N 119.136 0.000 1 153 501 60 VAL H H 9.439 0.000 1 154 501 60 VAL C C 175.435 0.000 1 155 501 60 VAL CA C 61.588 0.000 1 156 501 60 VAL N N 128.658 0.012 1 157 502 61 VAL H H 9.567 0.001 1 158 502 61 VAL C C 174.266 0.000 1 159 502 61 VAL CA C 58.924 0.000 1 160 502 61 VAL N N 120.265 0.021 1 161 503 62 VAL H H 8.178 0.003 1 162 503 62 VAL HA H 4.837 0.000 1 163 503 62 VAL C C 173.712 0.000 1 164 503 62 VAL CA C 61.821 0.000 1 165 503 62 VAL N N 119.032 0.000 1 166 504 63 TYR H H 9.190 0.004 1 167 504 63 TYR C C 172.615 0.000 1 168 504 63 TYR CA C 56.067 0.000 1 169 504 63 TYR N N 132.000 0.012 1 170 505 64 GLN H H 8.264 0.004 1 171 505 64 GLN C C 173.865 0.000 1 172 505 64 GLN CA C 54.149 0.000 1 173 505 64 GLN N N 128.545 0.004 1 174 506 65 PHE H H 7.695 0.000 1 175 506 65 PHE CA C 57.911 0.000 1 176 506 65 PHE N N 120.618 0.103 1 177 512 71 GLY C C 171.492 0.000 1 178 512 71 GLY CA C 47.972 0.000 1 179 513 72 GLU H H 7.009 0.000 1 180 513 72 GLU C C 173.751 0.000 1 181 513 72 GLU CA C 54.900 0.000 1 182 513 72 GLU N N 111.706 0.000 1 183 515 74 ILE H H 8.356 0.003 1 184 515 74 ILE HA H 4.470 0.000 1 185 515 74 ILE C C 175.200 0.000 1 186 515 74 ILE CA C 60.206 0.000 1 187 515 74 ILE CB C 39.485 0.000 1 188 515 74 ILE N N 122.977 0.015 1 189 516 75 ALA H H 7.452 0.005 1 190 516 75 ALA HA H 4.624 0.000 1 191 516 75 ALA C C 174.460 0.000 1 192 516 75 ALA CA C 51.692 0.156 1 193 516 75 ALA CB C 23.435 0.000 1 194 516 75 ALA N N 120.752 0.019 1 195 517 76 GLU H H 8.927 0.000 1 196 517 76 GLU HA H 5.325 0.000 1 197 517 76 GLU C C 174.029 0.000 1 198 517 76 GLU CA C 55.023 0.000 1 199 517 76 GLU CB C 35.137 0.000 1 200 517 76 GLU N N 122.503 0.015 1 201 518 77 SER H H 8.968 0.003 1 202 518 77 SER HA H 4.955 0.000 1 203 518 77 SER C C 173.389 0.000 1 204 518 77 SER CA C 56.796 0.000 1 205 518 77 SER CB C 64.620 0.000 1 206 518 77 SER N N 119.643 0.007 1 207 519 78 VAL H H 9.202 0.003 1 208 519 78 VAL HA H 5.293 0.000 1 209 519 78 VAL C C 173.666 0.000 1 210 519 78 VAL CA C 59.091 0.000 1 211 519 78 VAL CB C 35.444 0.000 1 212 519 78 VAL N N 128.629 0.020 1 213 520 79 GLY H H 8.606 0.002 1 214 520 79 GLY C C 173.138 0.000 1 215 520 79 GLY CA C 44.855 0.000 1 216 520 79 GLY N N 112.746 0.020 1 217 521 80 ALA H H 8.415 0.004 1 218 521 80 ALA C C 178.767 0.000 1 219 521 80 ALA CA C 53.566 0.000 1 220 521 80 ALA CB C 18.670 0.000 1 221 521 80 ALA N N 122.387 0.019 1 222 522 81 GLY H H 8.526 0.000 1 223 522 81 GLY HA2 H 3.536 0.000 2 224 522 81 GLY HA3 H 3.536 0.000 2 225 522 81 GLY C C 173.711 0.000 1 226 522 81 GLY CA C 44.991 0.000 1 227 522 81 GLY N N 108.666 0.000 1 228 523 82 TRP H H 6.809 0.002 1 229 523 82 TRP HA H 5.195 0.000 1 230 523 82 TRP C C 176.076 0.000 1 231 523 82 TRP CA C 54.222 0.039 1 232 523 82 TRP CB C 31.288 0.000 1 233 523 82 TRP N N 118.540 0.015 1 234 524 83 SER H H 9.644 0.004 1 235 524 83 SER CA C 58.935 0.000 1 236 524 83 SER N N 118.845 0.024 1 237 554 113 PRO C C 176.635 0.000 1 238 554 113 PRO CA C 63.099 0.025 1 239 554 113 PRO CB C 31.954 0.010 1 240 555 114 VAL H H 8.072 0.000 1 241 555 114 VAL HA H 4.052 0.000 1 242 555 114 VAL C C 175.887 0.000 1 243 555 114 VAL CA C 62.214 0.020 1 244 555 114 VAL CB C 32.919 0.000 1 245 555 114 VAL N N 119.520 0.000 1 246 556 115 LYS H H 8.314 0.000 1 247 556 115 LYS HA H 4.310 0.000 1 248 556 115 LYS C C 176.125 0.000 1 249 556 115 LYS CA C 56.264 0.019 1 250 556 115 LYS CB C 33.101 0.000 1 251 556 115 LYS N N 125.330 0.022 1 252 557 116 ALA H H 8.372 0.001 1 253 557 116 ALA HA H 4.281 0.000 1 254 557 116 ALA C C 177.290 0.000 1 255 557 116 ALA CA C 52.688 0.001 1 256 557 116 ALA CB C 19.501 0.000 1 257 557 116 ALA N N 125.725 0.003 1 258 558 117 ASP H H 8.246 0.000 1 259 558 117 ASP HA H 4.582 0.000 1 260 558 117 ASP C C 176.207 0.000 1 261 558 117 ASP CA C 54.206 0.014 1 262 558 117 ASP CB C 41.197 0.000 1 263 558 117 ASP N N 119.091 0.000 1 264 559 118 ALA H H 8.166 0.000 1 265 559 118 ALA HA H 4.264 0.000 1 266 559 118 ALA C C 177.928 0.000 1 267 559 118 ALA CA C 53.345 0.020 1 268 559 118 ALA CB C 19.465 0.000 1 269 559 118 ALA N N 123.330 0.000 1 270 560 119 ASP H H 8.311 0.001 1 271 560 119 ASP HA H 4.622 0.000 1 272 560 119 ASP C C 176.966 0.000 1 273 560 119 ASP CA C 55.061 0.045 1 274 560 119 ASP CB C 41.135 0.000 1 275 560 119 ASP N N 118.400 0.031 1 276 561 120 THR H H 7.923 0.000 1 277 561 120 THR HA H 4.166 0.000 1 278 561 120 THR C C 174.763 0.000 1 279 561 120 THR CA C 63.234 0.015 1 280 561 120 THR CB C 69.380 0.000 1 281 561 120 THR N N 113.944 0.023 1 282 562 121 TYR H H 8.052 0.000 1 283 562 121 TYR HA H 4.496 0.000 1 284 562 121 TYR C C 176.087 0.000 1 285 562 121 TYR CA C 58.793 0.018 1 286 562 121 TYR CB C 38.407 0.000 1 287 562 121 TYR N N 121.765 0.000 1 288 563 122 LEU H H 7.976 0.000 1 289 563 122 LEU HA H 4.221 0.000 1 290 563 122 LEU C C 177.383 0.000 1 291 563 122 LEU CA C 55.615 0.033 1 292 563 122 LEU CB C 42.147 0.000 1 293 563 122 LEU N N 122.412 0.000 1 294 564 123 LYS H H 8.032 0.000 1 295 564 123 LYS HA H 4.230 0.000 1 296 564 123 LYS C C 177.108 0.000 1 297 564 123 LYS CA C 57.025 0.049 1 298 564 123 LYS CB C 32.948 0.000 1 299 564 123 LYS N N 120.972 0.028 1 300 565 124 GLU H H 8.355 0.000 1 301 565 124 GLU HA H 4.299 0.000 1 302 565 124 GLU C C 177.048 0.000 1 303 565 124 GLU CA C 57.088 0.045 1 304 565 124 GLU CB C 30.266 0.000 1 305 565 124 GLU N N 120.550 0.000 1 306 566 125 THR H H 8.040 0.002 1 307 566 125 THR C C 174.921 0.000 1 308 566 125 THR CA C 62.187 0.020 1 309 566 125 THR CB C 69.741 0.000 1 310 566 125 THR N N 113.619 0.024 1 311 567 126 GLN H H 8.339 0.000 1 312 567 126 GLN HA H 4.350 0.000 1 313 567 126 GLN C C 176.523 0.000 1 314 567 126 GLN CA C 56.378 0.072 1 315 567 126 GLN CB C 29.277 0.000 1 316 567 126 GLN N N 122.094 0.000 1 317 568 127 GLY H H 8.402 0.000 1 318 568 127 GLY HA2 H 3.968 0.000 2 319 568 127 GLY HA3 H 3.968 0.000 2 320 568 127 GLY C C 174.722 0.000 1 321 568 127 GLY CA C 45.594 0.002 1 322 568 127 GLY N N 109.400 0.000 1 323 569 128 GLY H H 8.232 0.000 1 324 569 128 GLY HA2 H 3.930 0.000 2 325 569 128 GLY HA3 H 3.930 0.000 2 326 569 128 GLY C C 174.508 0.000 1 327 569 128 GLY CA C 45.526 0.013 1 328 569 128 GLY N N 108.519 0.029 1 329 570 129 MET H H 8.200 0.000 1 330 570 129 MET C C 176.025 0.000 1 331 570 129 MET CA C 56.157 0.000 1 332 570 129 MET CB C 32.695 0.000 1 333 570 129 MET N N 119.664 0.000 1 334 571 130 TYR H H 8.128 0.000 1 335 571 130 TYR HA H 4.584 0.000 1 336 571 130 TYR C C 175.703 0.000 1 337 571 130 TYR CA C 57.826 0.009 1 338 571 130 TYR CB C 38.636 0.000 1 339 571 130 TYR N N 119.839 0.000 1 340 572 131 ALA H H 8.050 0.000 1 341 572 131 ALA C C 177.557 0.000 1 342 572 131 ALA CA C 52.665 0.005 1 343 572 131 ALA CB C 19.499 0.000 1 344 572 131 ALA N N 124.666 0.022 1 345 573 132 LYS H H 8.146 0.000 1 346 573 132 LYS HA H 4.275 0.000 1 347 573 132 LYS C C 177.077 0.000 1 348 573 132 LYS CA C 56.651 0.004 1 349 573 132 LYS CB C 32.909 0.000 1 350 573 132 LYS N N 119.901 0.000 1 351 574 133 GLY H H 8.311 0.000 1 352 574 133 GLY HA2 H 3.989 0.000 2 353 574 133 GLY HA3 H 3.989 0.000 2 354 574 133 GLY C C 174.301 0.000 1 355 574 133 GLY CA C 45.418 0.030 1 356 574 133 GLY N N 108.972 0.000 1 357 575 134 THR H H 8.033 0.000 1 358 575 134 THR C C 175.194 0.000 1 359 575 134 THR CA C 62.121 0.000 1 360 575 134 THR N N 113.282 0.000 1 361 578 137 ARG HA H 4.917 0.000 1 362 578 137 ARG C C 174.258 0.000 1 363 578 137 ARG CA C 53.210 0.000 1 364 579 138 LYS H H 9.030 0.003 1 365 579 138 LYS C C 174.222 0.000 1 366 579 138 LYS CA C 55.381 0.000 1 367 579 138 LYS CB C 35.173 0.000 1 368 579 138 LYS N N 126.011 0.027 1 369 580 139 VAL H H 9.361 0.007 1 370 580 139 VAL HA H 4.245 0.000 1 371 580 139 VAL C C 175.173 0.000 1 372 580 139 VAL CA C 61.700 0.000 1 373 580 139 VAL N N 128.262 0.026 1 374 581 140 ASN H H 9.023 0.002 1 375 581 140 ASN HA H 5.318 0.000 1 376 581 140 ASN C C 174.679 0.000 1 377 581 140 ASN CA C 54.506 0.000 1 378 581 140 ASN CB C 38.882 0.000 1 379 581 140 ASN N N 128.799 0.018 1 380 582 141 ASP H H 7.059 0.000 1 381 582 141 ASP C C 178.315 0.000 1 382 582 141 ASP CA C 52.741 0.000 1 383 582 141 ASP N N 113.345 0.000 1 384 583 142 ILE H H 8.689 0.005 1 385 583 142 ILE HA H 3.617 0.000 1 386 583 142 ILE C C 176.088 0.000 1 387 583 142 ILE CA C 65.068 0.000 1 388 583 142 ILE CB C 38.762 0.000 1 389 583 142 ILE N N 126.003 0.037 1 390 584 143 SER H H 8.500 0.000 1 391 584 143 SER HA H 4.221 0.000 1 392 584 143 SER C C 174.820 0.000 1 393 584 143 SER CA C 60.868 0.016 1 394 584 143 SER CB C 63.488 0.000 1 395 584 143 SER N N 116.461 0.000 1 396 585 144 ALA H H 7.209 0.002 1 397 585 144 ALA HA H 4.593 0.000 1 398 585 144 ALA C C 177.366 0.000 1 399 585 144 ALA CA C 51.143 0.000 1 400 585 144 ALA CB C 20.016 0.000 1 401 585 144 ALA N N 124.161 0.024 1 402 586 145 ALA H H 7.046 0.000 1 403 586 145 ALA HA H 3.971 0.000 1 404 586 145 ALA C C 177.031 0.000 1 405 586 145 ALA CA C 53.157 0.056 1 406 586 145 ALA CB C 19.161 0.000 1 407 586 145 ALA N N 121.095 0.020 1 408 587 146 GLY H H 8.130 0.000 1 409 587 146 GLY C C 175.786 0.000 1 410 587 146 GLY CA C 46.053 0.000 1 411 587 146 GLY N N 107.876 0.032 1 412 588 147 PHE H H 8.381 0.003 1 413 588 147 PHE C C 176.320 0.000 1 414 588 147 PHE CA C 55.428 0.000 1 415 588 147 PHE N N 119.739 0.025 1 416 599 158 PHE C C 175.776 0.000 1 417 599 158 PHE CA C 56.175 0.000 1 418 600 159 GLN H H 7.979 0.003 1 419 600 159 GLN HA H 3.858 0.000 1 420 600 159 GLN C C 173.586 0.000 1 421 600 159 GLN CA C 57.211 0.000 1 422 600 159 GLN N N 115.233 0.018 1 423 601 160 ALA H H 7.308 0.001 1 424 601 160 ALA HA H 4.427 0.000 1 425 601 160 ALA C C 177.491 0.000 1 426 601 160 ALA CA C 52.514 0.000 1 427 601 160 ALA CB C 21.689 0.000 1 428 601 160 ALA N N 117.788 0.022 1 429 602 161 LYS H H 9.460 0.003 1 430 602 161 LYS C C 176.088 0.000 1 431 602 161 LYS CA C 56.714 0.000 1 432 602 161 LYS N N 116.473 0.015 1 433 603 162 ALA H H 8.471 0.001 1 434 603 162 ALA HA H 4.748 0.000 1 435 603 162 ALA C C 177.023 0.000 1 436 603 162 ALA CA C 52.615 0.000 1 437 603 162 ALA CB C 24.400 0.000 1 438 603 162 ALA N N 122.290 0.014 1 439 604 163 TYR H H 9.718 0.001 1 440 604 163 TYR C C 173.485 0.000 1 441 604 163 TYR CA C 56.948 0.000 1 442 604 163 TYR N N 116.990 0.017 1 443 605 164 ILE H H 8.476 0.000 1 444 605 164 ILE HA H 4.885 0.000 1 445 605 164 ILE C C 173.807 0.000 1 446 605 164 ILE CA C 60.833 0.000 1 447 605 164 ILE CB C 40.966 0.000 1 448 605 164 ILE N N 116.685 0.000 1 449 606 165 ILE H H 9.004 0.000 1 450 606 165 ILE HA H 4.884 0.000 1 451 606 165 ILE C C 174.919 0.000 1 452 606 165 ILE CA C 60.476 0.000 1 453 606 165 ILE CB C 42.824 0.000 1 454 606 165 ILE N N 124.647 0.013 1 455 607 166 VAL H H 9.083 0.003 1 456 607 166 VAL C C 172.584 0.000 1 457 607 166 VAL CA C 57.196 0.000 1 458 607 166 VAL N N 122.107 0.001 1 459 609 168 VAL HA H 4.306 0.000 1 460 609 168 VAL C C 175.061 0.000 1 461 609 168 VAL CA C 61.138 0.026 1 462 609 168 VAL CB C 34.222 0.000 1 463 610 169 PHE H H 8.911 0.005 1 464 610 169 PHE C C 174.490 0.000 1 465 610 169 PHE CA C 57.781 0.036 1 466 610 169 PHE N N 126.546 0.034 1 467 611 170 ARG H H 9.183 0.003 1 468 611 170 ARG C C 175.607 0.000 1 469 611 170 ARG CA C 56.042 0.000 1 470 611 170 ARG N N 119.006 0.034 1 471 612 171 ALA H H 9.570 0.000 1 472 612 171 ALA HA H 3.946 0.000 1 473 612 171 ALA C C 176.689 0.000 1 474 612 171 ALA CA C 53.280 0.000 1 475 612 171 ALA CB C 17.430 0.000 1 476 612 171 ALA N N 103.722 0.000 1 477 613 172 GLY H H 8.603 0.001 1 478 613 172 GLY C C 173.519 0.000 1 479 613 172 GLY CA C 45.489 0.000 1 480 613 172 GLY N N 104.311 0.019 1 481 614 173 ASN H H 8.062 0.000 1 482 614 173 ASN C C 175.150 0.000 1 483 614 173 ASN CA C 52.036 0.021 1 484 614 173 ASN CB C 41.171 0.000 1 485 614 173 ASN N N 118.113 0.000 1 486 615 174 LEU H H 9.090 0.004 1 487 615 174 LEU C C 174.095 0.000 1 488 615 174 LEU CA C 57.002 0.000 1 489 615 174 LEU N N 125.541 0.005 1 490 616 175 TRP H H 9.243 0.002 1 491 616 175 TRP HA H 4.685 0.000 1 492 616 175 TRP C C 175.926 0.000 1 493 616 175 TRP CA C 59.257 0.000 1 494 616 175 TRP N N 129.802 0.010 1 495 617 176 GLY H H 8.320 0.009 1 496 617 176 GLY C C 170.926 0.000 1 497 617 176 GLY CA C 47.223 0.000 1 498 617 176 GLY N N 104.851 0.067 1 499 618 177 LEU H H 9.334 0.001 1 500 618 177 LEU HA H 5.081 0.000 1 501 618 177 LEU C C 174.192 0.000 1 502 618 177 LEU CA C 53.432 0.000 1 503 618 177 LEU N N 116.704 0.024 1 504 619 178 LEU H H 8.891 0.000 1 505 619 178 LEU HA H 5.036 0.000 1 506 619 178 LEU C C 173.408 0.000 1 507 619 178 LEU CA C 53.834 0.000 1 508 619 178 LEU CB C 44.285 0.000 1 509 619 178 LEU N N 124.172 0.016 1 510 620 179 ALA H H 8.764 0.002 1 511 620 179 ALA C C 173.510 0.000 1 512 620 179 ALA CA C 50.479 0.000 1 513 620 179 ALA CB C 25.773 0.000 1 514 620 179 ALA N N 128.899 0.020 1 515 621 180 ALA H H 8.707 0.000 1 516 621 180 ALA HA H 5.322 0.000 1 517 621 180 ALA C C 174.919 0.000 1 518 621 180 ALA CA C 50.068 0.000 1 519 621 180 ALA CB C 22.977 0.000 1 520 621 180 ALA N N 124.730 0.041 1 521 622 181 TYR H H 9.343 0.001 1 522 622 181 TYR HA H 5.854 0.000 1 523 622 181 TYR C C 176.462 0.000 1 524 622 181 TYR CA C 56.674 0.000 1 525 622 181 TYR N N 115.182 0.017 1 526 623 182 GLN H H 9.234 0.010 1 527 623 182 GLN HA H 4.877 0.000 1 528 623 182 GLN C C 173.671 0.000 1 529 623 182 GLN CA C 55.858 0.000 1 530 623 182 GLN N N 125.485 0.016 1 531 624 183 ASN H H 11.334 0.000 1 532 624 183 ASN C C 175.845 0.000 1 533 624 183 ASN CA C 52.872 0.000 1 534 624 183 ASN N N 128.867 0.000 1 535 625 184 SER H H 8.224 0.000 1 536 625 184 SER C C 175.800 0.000 1 537 625 184 SER CA C 60.487 0.000 1 538 625 184 SER CB C 63.335 0.000 1 539 625 184 SER N N 113.928 0.000 1 540 626 185 GLU H H 7.247 0.000 1 541 626 185 GLU HA H 4.526 0.000 1 542 626 185 GLU C C 173.626 0.000 1 543 626 185 GLU CA C 54.712 0.009 1 544 626 185 GLU CB C 32.624 0.000 1 545 626 185 GLU N N 116.640 0.000 1 546 627 186 VAL H H 7.621 0.003 1 547 627 186 VAL C C 174.471 0.000 1 548 627 186 VAL CA C 62.640 0.000 1 549 627 186 VAL N N 110.662 0.011 1 550 628 187 ARG H H 7.688 0.002 1 551 628 187 ARG C C 171.933 0.000 1 552 628 187 ARG CA C 55.604 0.000 1 553 628 187 ARG N N 120.695 0.023 1 554 629 188 GLN H H 8.217 0.000 1 555 629 188 GLN HA H 4.322 0.000 1 556 629 188 GLN C C 175.985 0.000 1 557 629 188 GLN CA C 53.108 0.000 1 558 629 188 GLN CB C 26.446 0.000 1 559 629 188 GLN N N 123.338 0.000 1 560 630 189 TRP H H 7.353 0.001 1 561 630 189 TRP HA H 4.920 0.000 1 562 630 189 TRP C C 177.561 0.000 1 563 630 189 TRP CA C 56.688 0.039 1 564 630 189 TRP CB C 30.873 0.000 1 565 630 189 TRP N N 127.800 0.024 1 566 631 190 THR H H 9.792 0.001 1 567 631 190 THR HA H 4.878 0.000 1 568 631 190 THR C C 176.014 0.000 1 569 631 190 THR CA C 60.282 0.000 1 570 631 190 THR N N 116.305 0.022 1 571 632 191 GLU H H 9.046 0.003 1 572 632 191 GLU HA H 3.985 0.000 1 573 632 191 GLU C C 179.772 0.000 1 574 632 191 GLU CA C 59.745 0.000 1 575 632 191 GLU CB C 29.253 0.000 1 576 632 191 GLU N N 120.741 0.000 1 577 633 192 GLU H H 8.642 0.006 1 578 633 192 GLU HA H 4.143 0.000 1 579 633 192 GLU C C 179.741 0.000 1 580 633 192 GLU CA C 59.747 0.000 1 581 633 192 GLU CB C 29.170 0.000 1 582 633 192 GLU N N 120.227 0.022 1 583 634 193 GLU H H 7.855 0.000 1 584 634 193 GLU HA H 3.883 0.000 1 585 634 193 GLU C C 177.565 0.000 1 586 634 193 GLU CA C 59.775 0.000 1 587 634 193 GLU N N 122.556 0.000 1 588 635 194 ALA H H 7.622 0.001 1 589 635 194 ALA HA H 3.635 0.000 1 590 635 194 ALA C C 179.456 0.000 1 591 635 194 ALA CA C 55.386 0.000 1 592 635 194 ALA CB C 16.711 0.000 1 593 635 194 ALA N N 119.359 0.026 1 594 636 195 GLY H H 8.344 0.002 1 595 636 195 GLY C C 176.008 0.000 1 596 636 195 GLY CA C 46.913 0.000 1 597 636 195 GLY N N 103.250 0.023 1 598 637 196 ALA H H 7.818 0.001 1 599 637 196 ALA HA H 4.071 0.000 1 600 637 196 ALA C C 178.975 0.000 1 601 637 196 ALA CA C 55.109 0.000 1 602 637 196 ALA CB C 18.235 0.000 1 603 637 196 ALA N N 124.582 0.019 1 604 638 197 LEU H H 7.180 0.004 1 605 638 197 LEU HA H 3.788 0.000 1 606 638 197 LEU C C 179.025 0.000 1 607 638 197 LEU CA C 59.785 0.000 1 608 638 197 LEU CB C 42.128 0.000 1 609 638 197 LEU N N 116.692 0.016 1 610 639 198 LEU H H 7.785 0.003 1 611 639 198 LEU HA H 3.990 0.000 1 612 639 198 LEU C C 179.971 0.000 1 613 639 198 LEU CA C 58.199 0.000 1 614 639 198 LEU CB C 42.029 0.000 1 615 639 198 LEU N N 117.893 0.011 1 616 640 199 GLN H H 8.232 0.000 1 617 640 199 GLN HA H 4.081 0.000 1 618 640 199 GLN C C 177.874 0.000 1 619 640 199 GLN CA C 58.555 0.095 1 620 640 199 GLN CB C 29.550 0.000 1 621 640 199 GLN N N 117.363 0.022 1 622 641 200 ILE H H 7.684 0.004 1 623 641 200 ILE C C 175.985 0.000 1 624 641 200 ILE CA C 62.031 0.000 1 625 641 200 ILE CB C 37.306 0.000 1 626 641 200 ILE N N 117.945 0.005 1 627 642 201 ALA H H 8.135 0.004 1 628 642 201 ALA HA H 3.872 0.000 1 629 642 201 ALA C C 179.095 0.000 1 630 642 201 ALA CA C 55.714 0.000 1 631 642 201 ALA CB C 18.409 0.000 1 632 642 201 ALA N N 122.105 0.035 1 633 643 202 GLU H H 7.315 0.004 1 634 643 202 GLU C C 175.435 0.000 1 635 643 202 GLU CA C 61.375 0.000 1 636 643 202 GLU N N 115.661 0.015 1 637 644 203 PRO HA H 4.352 0.000 1 638 644 203 PRO C C 179.706 0.000 1 639 644 203 PRO CA C 65.730 0.004 1 640 644 203 PRO CB C 30.533 0.000 1 641 645 204 LEU H H 7.524 0.007 1 642 645 204 LEU C C 176.979 0.000 1 643 645 204 LEU CA C 58.749 0.000 1 644 645 204 LEU N N 118.246 0.032 1 645 646 205 SER H H 8.000 0.000 1 646 646 205 SER C C 177.551 0.000 1 647 646 205 SER CA C 62.051 0.000 1 648 646 205 SER N N 114.676 0.019 1 649 647 206 ILE H H 7.958 0.000 1 650 647 206 ILE HA H 3.718 0.000 1 651 647 206 ILE C C 178.592 0.000 1 652 647 206 ILE CA C 64.436 0.000 1 653 647 206 ILE N N 122.218 0.000 1 654 648 207 ALA H H 7.943 0.000 1 655 648 207 ALA C C 180.692 0.000 1 656 648 207 ALA CA C 55.039 0.000 1 657 648 207 ALA CB C 18.619 0.000 1 658 648 207 ALA N N 123.054 0.000 1 659 649 208 LEU H H 8.102 0.000 1 660 649 208 LEU CA C 57.481 0.046 1 661 649 208 LEU N N 118.149 0.000 1 662 650 209 GLN H H 7.797 0.000 1 663 650 209 GLN C C 177.728 0.000 1 664 650 209 GLN CA C 58.351 0.000 1 665 650 209 GLN N N 118.836 0.000 1 666 651 210 GLN H H 7.975 0.120 1 667 651 210 GLN C C 177.177 0.000 1 668 651 210 GLN CA C 57.676 0.000 1 669 651 210 GLN N N 118.998 0.173 1 670 652 211 ALA H H 8.109 0.000 1 671 652 211 ALA C C 179.398 0.000 1 672 652 211 ALA CA C 54.453 0.000 1 673 652 211 ALA N N 122.262 0.030 1 674 653 212 GLU H H 8.208 0.003 1 675 653 212 GLU HA H 4.156 0.000 1 676 653 212 GLU CA C 58.630 0.001 1 677 653 212 GLU CB C 29.643 0.000 1 678 653 212 GLU N N 118.716 0.023 1 679 660 219 LEU C C 178.417 0.000 1 680 660 219 LEU CA C 56.192 0.024 1 681 660 219 LEU CB C 42.186 0.000 1 682 661 220 LYS H H 7.913 0.000 1 683 661 220 LYS HA H 4.261 0.000 1 684 661 220 LYS C C 176.469 0.000 1 685 661 220 LYS CA C 56.773 0.065 1 686 661 220 LYS CB C 32.922 0.000 1 687 661 220 LYS N N 119.845 0.000 1 688 662 221 ASN H H 8.142 0.000 1 689 662 221 ASN C C 174.894 0.000 1 690 662 221 ASN CA C 53.506 0.080 1 691 662 221 ASN CB C 38.938 0.000 1 692 662 221 ASN N N 118.377 0.000 1 693 663 222 LEU H H 8.048 0.000 1 694 663 222 LEU HA H 4.397 0.000 1 695 663 222 LEU C C 176.325 0.000 1 696 663 222 LEU CA C 55.301 0.073 1 697 663 222 LEU CB C 42.442 0.000 1 698 663 222 LEU N N 122.141 0.000 1 699 664 223 GLU H H 7.809 0.001 1 700 664 223 GLU CA C 58.147 0.006 1 701 664 223 GLU CB C 31.331 0.000 1 702 664 223 GLU N N 126.099 0.015 1 stop_ save_