data_26582 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N, and 13C Chemical Shift Assignments of the Dark-state Cyanobacteriochrome (NpR6012g4) ; _BMRB_accession_number 26582 _BMRB_flat_file_name bmr26582.str _Entry_type original _Submission_date 2015-06-03 _Accession_date 2015-06-03 _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 Yu Qinhong . . 2 Rockwell Nathan C. . 3 Martin Shelley S. . 4 Lagarias 'J. Clark' . . 5 Ames James B. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 917 "13C chemical shifts" 689 "15N chemical shifts" 179 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-01-19 update author 'update assignments' 2018-01-05 update author 'update assignments' 2017-01-17 update author 'update assignments' 2016-07-12 update BMRB 'update entry citation' 2015-12-18 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 26577 'Light-adapted Cyanobacteriochrome NpR6012g4' stop_ _Original_release_date 2015-12-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 15N, and 13C chemical shift assignments of cyanobacteriochrome NpR6012g4 in the red-absorbing dark state ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26482922 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yu Qinhong . . 2 Rockwell Nathan C. . 3 Martin Shelley S. . 4 Lagarias 'J. Clark' . . 5 Ames James B. . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 10 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 139 _Page_last 142 _Year 2016 _Details . loop_ _Keyword cyanobacteria cyanobacteriochrome 'gaf domain' nmr phycocyanobilin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Cyanobacterialchrome GAF domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Cyanobacterialchrome GAF domain' $Cyanobacteriochrome_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 cyanobacterialchrome GAF domain' save_ ######################## # Monomeric polymers # ######################## save_Cyanobacteriochrome_GAF_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Cyanobacteriochrome_GAF_domain _Molecular_mass . _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 180 _Mol_residue_sequence ; MGEKAVTKISNRIRQSSDVE EIFKTTTQEVRQLLRCDRVA VYRFNPNWTGEFVAESVAHT WVKLVGPDIKTVWEDTHLQE TQGGRYAQGENFVVNDIYQV GHSPCHIEILEQFEVKAYVI VPVFAGEQLWGLLAAYQNSG TRDWDESEVTLLARIGNQLG LALQQTEYLQQVQGQSAKPG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 583 MET 2 584 GLY 3 585 GLU 4 586 LYS 5 587 ALA 6 588 VAL 7 589 THR 8 590 LYS 9 591 ILE 10 592 SER 11 593 ASN 12 594 ARG 13 595 ILE 14 596 ARG 15 597 GLN 16 598 SER 17 599 SER 18 600 ASP 19 601 VAL 20 602 GLU 21 603 GLU 22 604 ILE 23 605 PHE 24 606 LYS 25 607 THR 26 608 THR 27 609 THR 28 610 GLN 29 611 GLU 30 612 VAL 31 613 ARG 32 614 GLN 33 615 LEU 34 616 LEU 35 617 ARG 36 618 CYS 37 619 ASP 38 620 ARG 39 621 VAL 40 622 ALA 41 623 VAL 42 624 TYR 43 625 ARG 44 626 PHE 45 627 ASN 46 628 PRO 47 629 ASN 48 630 TRP 49 631 THR 50 632 GLY 51 633 GLU 52 634 PHE 53 635 VAL 54 636 ALA 55 637 GLU 56 638 SER 57 639 VAL 58 640 ALA 59 641 HIS 60 642 THR 61 643 TRP 62 644 VAL 63 645 LYS 64 646 LEU 65 647 VAL 66 648 GLY 67 649 PRO 68 650 ASP 69 651 ILE 70 652 LYS 71 653 THR 72 654 VAL 73 655 TRP 74 656 GLU 75 657 ASP 76 658 THR 77 659 HIS 78 660 LEU 79 661 GLN 80 662 GLU 81 663 THR 82 664 GLN 83 665 GLY 84 666 GLY 85 667 ARG 86 668 TYR 87 669 ALA 88 670 GLN 89 671 GLY 90 672 GLU 91 673 ASN 92 674 PHE 93 675 VAL 94 676 VAL 95 677 ASN 96 678 ASP 97 679 ILE 98 680 TYR 99 681 GLN 100 682 VAL 101 683 GLY 102 684 HIS 103 685 SER 104 686 PRO 105 687 CYS 106 688 HIS 107 689 ILE 108 690 GLU 109 691 ILE 110 692 LEU 111 693 GLU 112 694 GLN 113 695 PHE 114 696 GLU 115 697 VAL 116 698 LYS 117 699 ALA 118 700 TYR 119 701 VAL 120 702 ILE 121 703 VAL 122 704 PRO 123 705 VAL 124 706 PHE 125 707 ALA 126 708 GLY 127 709 GLU 128 710 GLN 129 711 LEU 130 712 TRP 131 713 GLY 132 714 LEU 133 715 LEU 134 716 ALA 135 717 ALA 136 718 TYR 137 719 GLN 138 720 ASN 139 721 SER 140 722 GLY 141 723 THR 142 724 ARG 143 725 ASP 144 726 TRP 145 727 ASP 146 728 GLU 147 729 SER 148 730 GLU 149 731 VAL 150 732 THR 151 733 LEU 152 734 LEU 153 735 ALA 154 736 ARG 155 737 ILE 156 738 GLY 157 739 ASN 158 740 GLN 159 741 LEU 160 742 GLY 161 743 LEU 162 744 ALA 163 745 LEU 164 746 GLN 165 747 GLN 166 748 THR 167 749 GLU 168 750 TYR 169 751 LEU 170 752 GLN 171 753 GLN 172 754 VAL 173 755 GLN 174 756 GLY 175 757 GLN 176 758 SER 177 759 ALA 178 760 LYS 179 761 PRO 180 762 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_CYC _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_CYC (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 _Gene_mnemonic $Cyanobacteriochrome_GAF_domain 'Nostoc punctiforme' 272131 Bacteria . Nostoc punctiforme NpR 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 $Cyanobacteriochrome_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 $Cyanobacteriochrome_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 $Cyanobacteriochrome_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 processing save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'chemical shift assignment' 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_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCACO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _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_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_HCA(CO)N_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCA(CO)N' _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 water C 13 protons ppm 41.706 . indirect . . . 0.251449530 water H 1 protons ppm 4.744 internal direct . . . 1.000000000 water N 15 protons ppm 118.050 . 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N TOCSY' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HNCACO' '3D HBHA(CO)NH' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '2D 1H-13C HSQC' '3D H(CCO)NH' '3D HCA(CO)N' 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 'Cyanobacterialchrome 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 1 599 17 SER H H 8.603 0 1 2 599 17 SER HA H 4.378 0.044 1 3 599 17 SER HB2 H 3.93 0.046 2 4 599 17 SER HB3 H 3.93 0.046 2 5 599 17 SER C C 174.622 0 1 6 599 17 SER CA C 59.291 0.079 1 7 599 17 SER CB C 63.789 0 1 8 599 17 SER N N 117.682 0 1 9 600 18 ASP H H 8.213 0.009 1 10 600 18 ASP HA H 4.584 0.02 1 11 600 18 ASP HB2 H 2.763 0.014 2 12 600 18 ASP HB3 H 2.763 0.014 2 13 600 18 ASP C C 177.376 0 1 14 600 18 ASP CA C 54.959 0.079 1 15 600 18 ASP CB C 41.102 0.074 1 16 600 18 ASP N N 121.757 0.086 1 17 601 19 VAL H H 8.05 0.016 1 18 601 19 VAL HA H 3.499 0.013 1 19 601 19 VAL HB H 1.777 0.01 1 20 601 19 VAL HG1 H 0.46 0.009 1 21 601 19 VAL HG2 H 0.695 0.008 1 22 601 19 VAL C C 176.121 0 1 23 601 19 VAL CA C 65.02 0.083 1 24 601 19 VAL CB C 31.401 0.073 1 25 601 19 VAL CG1 C 21.313 0.03 1 26 601 19 VAL CG2 C 22.08 0.021 1 27 601 19 VAL N N 120.894 0.031 1 28 602 20 GLU H H 8.027 0.008 1 29 602 20 GLU HA H 3.927 0.016 1 30 602 20 GLU HB2 H 2.152 0.013 2 31 602 20 GLU HB3 H 2.152 0.013 2 32 602 20 GLU HG2 H 2.385 0.011 2 33 602 20 GLU HG3 H 2.385 0.011 2 34 602 20 GLU C C 179.427 0 1 35 602 20 GLU CA C 59.947 0.09 1 36 602 20 GLU CB C 29.33 0.07 1 37 602 20 GLU CG C 36.763 0 1 38 602 20 GLU N N 120.017 0.04 1 39 603 21 GLU H H 7.876 0.009 1 40 603 21 GLU HA H 4.164 0.021 1 41 603 21 GLU HB2 H 2.142 0.017 2 42 603 21 GLU HB3 H 2.142 0.017 2 43 603 21 GLU HG2 H 2.35 0.01 2 44 603 21 GLU HG3 H 2.35 0.01 2 45 603 21 GLU C C 179.089 0 1 46 603 21 GLU CA C 59.297 0.082 1 47 603 21 GLU CB C 29.469 0.065 1 48 603 21 GLU CG C 36.052 0.07 1 49 603 21 GLU N N 119.714 0.043 1 50 604 22 ILE H H 7.827 0.011 1 51 604 22 ILE HA H 3.827 0.017 1 52 604 22 ILE HB H 1.77 0.018 1 53 604 22 ILE HG12 H 1.594 0.014 2 54 604 22 ILE HG13 H 0.989 0.026 2 55 604 22 ILE HG2 H 0.995 0.005 1 56 604 22 ILE HD1 H 0.663 0.005 1 57 604 22 ILE C C 180.125 0 1 58 604 22 ILE CA C 65.073 0.131 1 59 604 22 ILE CB C 37.708 0.048 1 60 604 22 ILE CG1 C 28.588 0.141 1 61 604 22 ILE CG2 C 16.961 0.068 1 62 604 22 ILE CD1 C 13.547 0.033 1 63 604 22 ILE N N 120.93 0.062 1 64 605 23 PHE H H 8.546 0.01 1 65 605 23 PHE HA H 4.373 0.009 1 66 605 23 PHE HB2 H 3.37 0.018 2 67 605 23 PHE HB3 H 2.973 0.019 2 68 605 23 PHE HD1 H 7.105 0.012 3 69 605 23 PHE HD2 H 7.105 0.012 3 70 605 23 PHE HE1 H 7.131 0.013 3 71 605 23 PHE HE2 H 7.131 0.013 3 72 605 23 PHE HZ H 7.101 0.01 1 73 605 23 PHE C C 178.852 0 1 74 605 23 PHE CA C 58.976 0.035 1 75 605 23 PHE CB C 38.019 0.109 1 76 605 23 PHE CD1 C 129.427 0.055 3 77 605 23 PHE CD2 C 129.427 0.055 3 78 605 23 PHE CE1 C 129.48 0.049 3 79 605 23 PHE CE2 C 129.48 0.049 3 80 605 23 PHE N N 121.115 0.035 1 81 606 24 LYS H H 8.445 0.013 1 82 606 24 LYS HA H 4.046 0.014 1 83 606 24 LYS HB2 H 2.076 0.014 2 84 606 24 LYS HB3 H 2.076 0.014 2 85 606 24 LYS HG2 H 1.763 0.019 2 86 606 24 LYS HG3 H 1.763 0.019 2 87 606 24 LYS HD2 H 1.505 0.016 2 88 606 24 LYS HD3 H 1.505 0.016 2 89 606 24 LYS HE2 H 3.027 0.021 1 90 606 24 LYS HE3 H 3.027 0.021 1 91 606 24 LYS C C 178.652 0 1 92 606 24 LYS CA C 60.404 0.107 1 93 606 24 LYS CB C 32.742 0.059 1 94 606 24 LYS CG C 25.061 0.054 1 95 606 24 LYS CD C 25.127 0.046 1 96 606 24 LYS CE C 42.114 0.039 1 97 606 24 LYS N N 122.404 0.059 1 98 607 25 THR H H 8.606 0.009 1 99 607 25 THR HA H 4.049 0.008 1 100 607 25 THR HB H 4.234 0.013 1 101 607 25 THR HG2 H 1.283 0.014 1 102 607 25 THR C C 176.971 0 1 103 607 25 THR CA C 66.059 0.07 1 104 607 25 THR CB C 68.856 0.112 1 105 607 25 THR CG2 C 22.093 0.099 1 106 607 25 THR N N 114.179 0.029 1 107 608 26 THR H H 8.432 0.008 1 108 608 26 THR HA H 3.945 0.046 1 109 608 26 THR HB H 3.916 0.007 1 110 608 26 THR HG2 H 1.264 0.005 1 111 608 26 THR C C 176.324 0 1 112 608 26 THR CA C 67.935 0.058 1 113 608 26 THR CB C 68.842 0.1 1 114 608 26 THR CG2 C 22.053 0.14 1 115 608 26 THR N N 117.57 0.061 1 116 609 27 THR H H 7.992 0.01 1 117 609 27 THR HA H 3.725 0.02 1 118 609 27 THR HB H 3.98 0.019 1 119 609 27 THR HG2 H 1.155 0.013 1 120 609 27 THR C C 176.512 0 1 121 609 27 THR CA C 66.283 0.083 1 122 609 27 THR CB C 68.006 0.056 1 123 609 27 THR CG2 C 23.381 0.07 1 124 609 27 THR N N 109.255 0.041 1 125 610 28 GLN H H 7.533 0.015 1 126 610 28 GLN HA H 4.353 0.034 1 127 610 28 GLN HB2 H 1.374 0.013 2 128 610 28 GLN HB3 H 1.374 0.013 2 129 610 28 GLN C C 178.392 0 1 130 610 28 GLN CA C 59.006 0.082 1 131 610 28 GLN CB C 28.829 0 1 132 610 28 GLN N N 121.832 0.03 1 133 611 29 GLU H H 8.372 0.01 1 134 611 29 GLU HA H 4.154 0.015 1 135 611 29 GLU HB2 H 2.128 0.009 2 136 611 29 GLU HB3 H 2.128 0.009 2 137 611 29 GLU HG2 H 2.362 0.002 2 138 611 29 GLU HG3 H 2.362 0.002 2 139 611 29 GLU C C 179.963 0 1 140 611 29 GLU CA C 59.437 0.084 1 141 611 29 GLU CB C 29.561 0.118 1 142 611 29 GLU N N 119.898 0.119 1 143 612 30 VAL H H 8.439 0.011 1 144 612 30 VAL HA H 3.634 0.017 1 145 612 30 VAL HB H 2.147 0.008 1 146 612 30 VAL HG1 H 0.904 0.009 1 147 612 30 VAL HG2 H 1.147 0.01 1 148 612 30 VAL C C 176.961 0.003 1 149 612 30 VAL CA C 66.624 0.069 1 150 612 30 VAL CB C 31.495 0.083 1 151 612 30 VAL CG1 C 23.688 0.079 1 152 612 30 VAL CG2 C 25.041 0.023 1 153 612 30 VAL N N 117.828 0.048 1 154 613 31 ARG H H 8.18 0.008 1 155 613 31 ARG HA H 4.012 0.012 1 156 613 31 ARG HB2 H 2.112 0.011 2 157 613 31 ARG HB3 H 2.112 0.011 2 158 613 31 ARG HG2 H 1.676 0.014 2 159 613 31 ARG HG3 H 1.676 0.014 2 160 613 31 ARG C C 179.044 0 1 161 613 31 ARG CA C 60.99 0.063 1 162 613 31 ARG CB C 29.548 0.095 1 163 613 31 ARG CG C 27.282 0.063 1 164 613 31 ARG N N 120.995 0.047 1 165 614 32 GLN H H 7.853 0.007 1 166 614 32 GLN HA H 4.217 0.012 1 167 614 32 GLN HB2 H 2.237 0.008 2 168 614 32 GLN HB3 H 2.237 0.008 2 169 614 32 GLN HG2 H 2.555 0.022 2 170 614 32 GLN HG3 H 2.555 0.022 2 171 614 32 GLN C C 178.551 0 1 172 614 32 GLN CA C 58.467 0.081 1 173 614 32 GLN CB C 28.663 0.103 1 174 614 32 GLN CG C 34.02 0.047 1 175 614 32 GLN N N 116.32 0.042 1 176 615 33 LEU H H 8.159 0.022 1 177 615 33 LEU HA H 4.21 0.007 1 178 615 33 LEU HB2 H 1.914 0.023 2 179 615 33 LEU HB3 H 1.596 0.019 2 180 615 33 LEU HG H 1.815 0.02 1 181 615 33 LEU HD1 H 0.938 0.013 1 182 615 33 LEU HD2 H 0.938 0.013 1 183 615 33 LEU C C 179.411 0 1 184 615 33 LEU CA C 57.912 0.097 1 185 615 33 LEU CB C 43.04 0.046 1 186 615 33 LEU CG C 27.157 0.111 1 187 615 33 LEU CD1 C 24.575 0.087 1 188 615 33 LEU CD2 C 24.575 0.087 1 189 615 33 LEU N N 120.432 0.046 1 190 616 34 LEU H H 8.511 0.013 1 191 616 34 LEU HA H 4.459 0.01 1 192 616 34 LEU HB2 H 1.987 0.018 2 193 616 34 LEU HB3 H 1.545 0.024 2 194 616 34 LEU HG H 1.881 0.008 1 195 616 34 LEU HD1 H 0.875 0.007 1 196 616 34 LEU HD2 H 1.004 0.004 1 197 616 34 LEU C C 177.228 0 1 198 616 34 LEU CA C 55.214 0.089 1 199 616 34 LEU CB C 43.248 0.142 1 200 616 34 LEU CG C 27.235 0 1 201 616 34 LEU CD1 C 26.309 0.063 1 202 616 34 LEU CD2 C 23.531 0.038 1 203 616 34 LEU N N 114.666 0.055 1 204 617 35 ARG H H 8.276 0.018 1 205 617 35 ARG HA H 4.176 0.011 1 206 617 35 ARG HB2 H 1.657 0.026 2 207 617 35 ARG HB3 H 1.657 0.026 2 208 617 35 ARG HG2 H 1.683 0.013 2 209 617 35 ARG HG3 H 1.683 0.013 2 210 617 35 ARG HD2 H 3.314 0.014 2 211 617 35 ARG HD3 H 3.257 0.02 2 212 617 35 ARG C C 176.558 0 1 213 617 35 ARG CA C 56.891 0.12 1 214 617 35 ARG CB C 26.657 0.133 1 215 617 35 ARG CG C 27.234 0.001 1 216 617 35 ARG CD C 43.594 0.044 1 217 617 35 ARG N N 118.058 0.043 1 218 618 36 CYS H H 7.385 0.014 1 219 618 36 CYS HA H 5.744 0.012 1 220 618 36 CYS HB2 H 3.748 0.009 2 221 618 36 CYS HB3 H 2.68 0.005 2 222 618 36 CYS C C 172.79 0 1 223 618 36 CYS CA C 55.144 0.078 1 224 618 36 CYS CB C 29.273 0.09 1 225 618 36 CYS N N 112.604 0.044 1 226 619 37 ASP H H 7.767 0.012 1 227 619 37 ASP HA H 5.047 0.013 1 228 619 37 ASP HB2 H 2.24 0.012 2 229 619 37 ASP HB3 H 2.012 0.004 2 230 619 37 ASP C C 175.108 0 1 231 619 37 ASP CA C 58.043 0.056 1 232 619 37 ASP CB C 43.658 0.056 1 233 619 37 ASP N N 118.124 0.039 1 234 620 38 ARG H H 8.19 0.012 1 235 620 38 ARG HA H 5.474 0.017 1 236 620 38 ARG HB2 H 1.71 0.015 2 237 620 38 ARG HB3 H 1.71 0.015 2 238 620 38 ARG C C 174.616 0 1 239 620 38 ARG CA C 55.293 0.052 1 240 620 38 ARG CB C 34.765 0.032 1 241 620 38 ARG N N 118.681 0.045 1 242 621 39 VAL H H 9.096 0.015 1 243 621 39 VAL HA H 5.38 0.012 1 244 621 39 VAL HB H 1.961 0.016 1 245 621 39 VAL HG1 H 0.888 0.012 1 246 621 39 VAL HG2 H 0.888 0.012 1 247 621 39 VAL C C 174.521 0 1 248 621 39 VAL CA C 61.455 0.066 1 249 621 39 VAL CB C 35.06 0.021 1 250 621 39 VAL CG1 C 22.518 0.071 1 251 621 39 VAL CG2 C 22.518 0.071 1 252 621 39 VAL N N 128.34 0.053 1 253 622 40 ALA H H 9.781 0.012 1 254 622 40 ALA HA H 5.542 0.02 1 255 622 40 ALA HB H 1.631 0.006 1 256 622 40 ALA C C 174.181 0 1 257 622 40 ALA CA C 50.723 0.084 1 258 622 40 ALA CB C 24.624 0.042 1 259 622 40 ALA N N 128.536 0.041 1 260 623 41 VAL H H 8.674 0.01 1 261 623 41 VAL HA H 4.659 0.014 1 262 623 41 VAL HB H 1.63 0.013 1 263 623 41 VAL HG1 H 0.626 0.012 1 264 623 41 VAL HG2 H 0.707 0.011 1 265 623 41 VAL C C 173.559 0 1 266 623 41 VAL CA C 61.388 0.063 1 267 623 41 VAL CB C 33.598 0.09 1 268 623 41 VAL CG1 C 21.133 0.027 1 269 623 41 VAL CG2 C 22.043 0.031 1 270 623 41 VAL N N 118.024 0.029 1 271 624 42 TYR H H 9.15 0.009 1 272 624 42 TYR HA H 4.747 0.018 1 273 624 42 TYR HB2 H 2.402 0.007 2 274 624 42 TYR HB3 H 2.084 0.013 2 275 624 42 TYR HE1 H 7.177 0.008 3 276 624 42 TYR HE2 H 7.177 0.008 3 277 624 42 TYR C C 171.914 0 1 278 624 42 TYR CA C 55.602 0.075 1 279 624 42 TYR CB C 43.029 0.103 1 280 624 42 TYR N N 132.424 0.038 1 281 625 43 ARG H H 8.149 0.01 1 282 625 43 ARG HA H 3.547 0.014 1 283 625 43 ARG HB2 H 1.144 0.018 2 284 625 43 ARG HB3 H 0.762 0.013 2 285 625 43 ARG HG2 H -0.155 0.01 2 286 625 43 ARG HG3 H -0.155 0.01 2 287 625 43 ARG HD2 H 3.049 0.014 2 288 625 43 ARG HD3 H 2.815 0.01 2 289 625 43 ARG HE H 6.861 0.008 1 290 625 43 ARG C C 175.655 0 1 291 625 43 ARG CA C 54.118 0.084 1 292 625 43 ARG CB C 34.516 0.052 1 293 625 43 ARG CG C 25.518 0.056 1 294 625 43 ARG CD C 43.378 0.088 1 295 625 43 ARG CZ C 159.441 0 1 296 625 43 ARG N N 127.953 0.055 1 297 625 43 ARG NE N 83.647 0.052 1 298 626 44 PHE H H 7.852 0.01 1 299 626 44 PHE HA H 4.702 0.018 1 300 626 44 PHE HB2 H 2.878 0.012 2 301 626 44 PHE HB3 H 2.274 0.007 2 302 626 44 PHE HD1 H 7.139 0.016 3 303 626 44 PHE HD2 H 7.139 0.016 3 304 626 44 PHE HE1 H 7.25 0 3 305 626 44 PHE HE2 H 7.25 0 3 306 626 44 PHE C C 176.83 0 1 307 626 44 PHE CA C 59.452 0.134 1 308 626 44 PHE CB C 39.883 0.072 1 309 626 44 PHE N N 123.496 0.054 1 310 627 45 ASN H H 8.763 0.011 1 311 627 45 ASN C C 175.664 0 1 312 627 45 ASN CA C 51.531 0.023 1 313 627 45 ASN CB C 37.537 0 1 314 627 45 ASN N N 120.536 0.072 1 315 628 46 PRO HA H 3.815 0.007 1 316 628 46 PRO HB2 H 2.21 0.024 2 317 628 46 PRO HB3 H 1.667 0.011 2 318 628 46 PRO HG2 H 1.982 0.003 2 319 628 46 PRO HG3 H 1.982 0.003 2 320 628 46 PRO C C 175.177 0 1 321 628 46 PRO CA C 65.17 0.028 1 322 628 46 PRO CB C 31.466 0.014 1 323 629 47 ASN H H 7.262 0.013 1 324 629 47 ASN HA H 4.581 0.007 1 325 629 47 ASN HB2 H 3.302 0.012 2 326 629 47 ASN HB3 H 2.74 0.011 2 327 629 47 ASN HD21 H 7.797 0.011 2 328 629 47 ASN HD22 H 7.132 0.004 2 329 629 47 ASN C C 175.83 0 1 330 629 47 ASN CA C 51.76 0.065 1 331 629 47 ASN CB C 37.163 0.128 1 332 629 47 ASN CG C 178.104 0.014 1 333 629 47 ASN N N 110.986 0.039 1 334 629 47 ASN ND2 N 112.272 0.098 1 335 630 48 TRP H H 7.799 0.006 1 336 630 48 TRP HA H 3.895 0.021 1 337 630 48 TRP HB2 H 3.614 0.014 2 338 630 48 TRP HB3 H 3.171 0.015 2 339 630 48 TRP HD1 H 6.959 0.006 1 340 630 48 TRP HE1 H 9.913 0.006 1 341 630 48 TRP HZ2 H 7.344 0.006 1 342 630 48 TRP HH2 H 7.082 0.002 1 343 630 48 TRP C C 177.669 0 1 344 630 48 TRP CA C 60.684 0.157 1 345 630 48 TRP CB C 25.55 0.06 1 346 630 48 TRP CD1 C 126.721 0.069 1 347 630 48 TRP CE2 C 138.867 0 1 348 630 48 TRP CZ2 C 114.62 0.098 1 349 630 48 TRP N N 111.153 0.039 1 350 630 48 TRP NE1 N 128.006 0.033 1 351 631 49 THR H H 6.971 0.017 1 352 631 49 THR HA H 4.745 0.007 1 353 631 49 THR HB H 4.439 0.006 1 354 631 49 THR HG2 H 1.212 0.009 1 355 631 49 THR C C 173.074 0 1 356 631 49 THR CA C 63.756 0.064 1 357 631 49 THR CB C 71.498 0.131 1 358 631 49 THR CG2 C 22.027 0.1 1 359 631 49 THR N N 105.096 0.035 1 360 632 50 GLY H H 7.039 0.016 1 361 632 50 GLY HA2 H 3.95 0.021 2 362 632 50 GLY HA3 H 3.606 0.011 2 363 632 50 GLY C C 170.641 0 1 364 632 50 GLY CA C 47.993 0.073 1 365 632 50 GLY N N 106.099 0.032 1 366 633 51 GLU H H 7.215 0.012 1 367 633 51 GLU HA H 4.762 0.013 1 368 633 51 GLU HB2 H 1.948 0.023 2 369 633 51 GLU HB3 H 1.948 0.023 2 370 633 51 GLU HG2 H 1.843 0.009 2 371 633 51 GLU HG3 H 1.843 0.009 2 372 633 51 GLU C C 174.534 0 1 373 633 51 GLU CA C 53.458 0.045 1 374 633 51 GLU CB C 33.957 0 1 375 633 51 GLU N N 114.035 0.064 1 376 634 52 PHE H H 8.604 0.015 1 377 634 52 PHE HA H 4.778 0.014 1 378 634 52 PHE HB2 H 2.617 0.023 2 379 634 52 PHE HB3 H 2.617 0.023 2 380 634 52 PHE HD1 H 7.241 0.012 3 381 634 52 PHE HD2 H 7.241 0.012 3 382 634 52 PHE HE1 H 7.203 0.017 3 383 634 52 PHE HE2 H 7.203 0.017 3 384 634 52 PHE C C 176.175 0 1 385 634 52 PHE CA C 59.574 0.102 1 386 634 52 PHE CB C 39.857 0.035 1 387 634 52 PHE CE1 C 131.338 0.137 3 388 634 52 PHE CE2 C 131.338 0.137 3 389 634 52 PHE N N 120.62 0.045 1 390 635 53 VAL H H 8.657 0.013 1 391 635 53 VAL HA H 4.641 0.013 1 392 635 53 VAL HB H 2.315 0.013 1 393 635 53 VAL HG1 H 0.838 0.012 1 394 635 53 VAL HG2 H 0.655 0.01 1 395 635 53 VAL C C 175.446 0 1 396 635 53 VAL CA C 61.03 0.052 1 397 635 53 VAL CB C 33.382 0.108 1 398 635 53 VAL CG1 C 22.571 0.083 1 399 635 53 VAL CG2 C 19.533 0.068 1 400 635 53 VAL N N 114.931 0.091 1 401 636 54 ALA H H 7.64 0.005 1 402 636 54 ALA HA H 4.74 0.014 1 403 636 54 ALA HB H 1.374 0.008 1 404 636 54 ALA C C 175.082 0 1 405 636 54 ALA CA C 51.956 0.159 1 406 636 54 ALA CB C 23.435 0.025 1 407 636 54 ALA N N 120.08 0.083 1 408 637 55 GLU H H 9.096 0.006 1 409 637 55 GLU HA H 4.378 0.006 1 410 637 55 GLU HB2 H 2.382 0.007 2 411 637 55 GLU HB3 H 1.829 0.012 2 412 637 55 GLU C C 174.653 0 1 413 637 55 GLU CA C 55.91 0.055 1 414 637 55 GLU CB C 32.889 0.147 1 415 637 55 GLU N N 116.39 0.047 1 416 638 56 SER H H 8.913 0.005 1 417 638 56 SER HA H 4.879 0.035 1 418 638 56 SER HB2 H 3.88 0.011 2 419 638 56 SER HB3 H 3.505 0.016 2 420 638 56 SER C C 173.364 0 1 421 638 56 SER CA C 56.888 0.109 1 422 638 56 SER CB C 63.989 0.196 1 423 638 56 SER N N 113.401 0.049 1 424 639 57 VAL H H 9.06 0.006 1 425 639 57 VAL HA H 5.263 0.012 1 426 639 57 VAL HB H 2.045 0.009 1 427 639 57 VAL HG1 H 0.987 0.01 1 428 639 57 VAL HG2 H 1.43 0.008 1 429 639 57 VAL C C 173.15 0 1 430 639 57 VAL CA C 59.077 0.07 1 431 639 57 VAL CB C 36.206 0.034 1 432 639 57 VAL CG1 C 19.087 0.056 1 433 639 57 VAL CG2 C 21.73 0.034 1 434 639 57 VAL N N 128.147 0.042 1 435 640 58 ALA H H 8.274 0.006 1 436 640 58 ALA HA H 4.56 0.017 1 437 640 58 ALA HB H 1.885 0.011 1 438 640 58 ALA C C 177.845 0 1 439 640 58 ALA CA C 52.544 0.067 1 440 640 58 ALA CB C 19.953 0.051 1 441 640 58 ALA N N 129.027 0.025 1 442 641 59 HIS H H 8.498 0.018 1 443 641 59 HIS HA H 4.446 0.005 1 444 641 59 HIS HB2 H 3.181 0.013 2 445 641 59 HIS HB3 H 3.181 0.013 2 446 641 59 HIS HD2 H 7.099 0.023 1 447 641 59 HIS C C 175.998 0 1 448 641 59 HIS CA C 58.616 0.178 1 449 641 59 HIS CB C 30.733 0.159 1 450 641 59 HIS N N 117.64 0 1 451 642 60 THR H H 7.251 0.015 1 452 642 60 THR HA H 3.707 0.013 1 453 642 60 THR HB H 3.372 0.011 1 454 642 60 THR HG2 H 0.51 0.006 1 455 642 60 THR C C 173.836 0 1 456 642 60 THR CA C 63.616 0.068 1 457 642 60 THR CB C 68.478 0.038 1 458 642 60 THR CG2 C 21.221 0.073 1 459 642 60 THR N N 110.857 0.095 1 460 643 61 TRP H H 6.666 0.069 1 461 643 61 TRP HA H 5.193 0.01 1 462 643 61 TRP HB2 H 3.405 0.012 2 463 643 61 TRP HB3 H 2.847 0.016 2 464 643 61 TRP HD1 H 7.276 0.014 1 465 643 61 TRP HE1 H 10.218 0.025 1 466 643 61 TRP HE3 H 8.028 0.009 1 467 643 61 TRP C C 175.993 0 1 468 643 61 TRP CA C 54.48 0.08 1 469 643 61 TRP CB C 31.364 0.072 1 470 643 61 TRP CD1 C 128.324 0.05 1 471 643 61 TRP CE2 C 139.669 0 1 472 643 61 TRP N N 120.623 0.04 1 473 643 61 TRP NE1 N 129.416 0.037 1 474 644 62 VAL H H 9.661 0.015 1 475 644 62 VAL HA H 4.047 0.008 1 476 644 62 VAL HB H 2.154 0.006 1 477 644 62 VAL HG1 H 1.043 0.012 1 478 644 62 VAL HG2 H 1.043 0.012 1 479 644 62 VAL C C 175.397 0 1 480 644 62 VAL CA C 62.415 0.067 1 481 644 62 VAL CB C 32.504 0.051 1 482 644 62 VAL CG1 C 20.564 0.043 1 483 644 62 VAL CG2 C 20.564 0.043 1 484 644 62 VAL N N 121.763 0.042 1 485 645 63 LYS H H 8.474 0.012 1 486 645 63 LYS HA H 4.303 0.013 1 487 645 63 LYS HB2 H 1.82 0.021 2 488 645 63 LYS HB3 H 1.82 0.021 2 489 645 63 LYS HG2 H 1.463 0.015 2 490 645 63 LYS HG3 H 1.463 0.015 2 491 645 63 LYS HD2 H 1.695 0.01 2 492 645 63 LYS HD3 H 1.695 0.01 2 493 645 63 LYS HE2 H 3.003 0.014 2 494 645 63 LYS HE3 H 3.003 0.014 2 495 645 63 LYS C C 175.747 0 1 496 645 63 LYS CA C 56.452 0.089 1 497 645 63 LYS CB C 32.951 0.163 1 498 645 63 LYS CG C 24.728 0.173 1 499 645 63 LYS CD C 29.075 0.134 1 500 645 63 LYS CE C 42.133 0.057 1 501 645 63 LYS N N 124.877 0.028 1 502 646 64 LEU H H 10.384 0.009 1 503 646 64 LEU HA H 4.247 0.008 1 504 646 64 LEU HB2 H 1.164 0.015 2 505 646 64 LEU HB3 H 0.572 0.022 2 506 646 64 LEU HG H 1.181 0.012 1 507 646 64 LEU HD1 H -0.606 0.012 1 508 646 64 LEU HD2 H -0.132 0.011 1 509 646 64 LEU C C 177.981 0 1 510 646 64 LEU CA C 54.355 0.034 1 511 646 64 LEU CB C 43.001 0.096 1 512 646 64 LEU CG C 26.092 0.021 1 513 646 64 LEU CD1 C 23.1 0.04 1 514 646 64 LEU CD2 C 21.539 0.031 1 515 646 64 LEU N N 121.576 0.066 1 516 647 65 VAL H H 7.451 0.014 1 517 647 65 VAL HA H 4.408 0.011 1 518 647 65 VAL HB H 1.924 0.011 1 519 647 65 VAL HG1 H 0.896 0.009 1 520 647 65 VAL HG2 H 0.613 0.007 1 521 647 65 VAL C C 174.378 0 1 522 647 65 VAL CA C 60.353 0.073 1 523 647 65 VAL CB C 34.908 0.147 1 524 647 65 VAL CG1 C 21.19 0.091 1 525 647 65 VAL CG2 C 21.149 0.018 1 526 647 65 VAL N N 119.257 0.069 1 527 648 66 GLY H H 8.618 0.007 1 528 648 66 GLY HA2 H 4.311 0.013 2 529 648 66 GLY HA3 H 4.148 0.006 2 530 648 66 GLY C C 170.71 0 1 531 648 66 GLY CA C 45.094 0.049 1 532 648 66 GLY N N 115.444 0.054 1 533 649 67 PRO HA H 4.38 0.008 1 534 649 67 PRO HB2 H 2.359 0.003 2 535 649 67 PRO HB3 H 1.972 0.013 2 536 649 67 PRO HG2 H 2.091 0.005 2 537 649 67 PRO HG3 H 2.091 0.005 2 538 649 67 PRO HD2 H 3.653 0.012 2 539 649 67 PRO HD3 H 3.653 0.012 2 540 649 67 PRO C C 177.011 0 1 541 649 67 PRO CA C 64.641 0.061 1 542 649 67 PRO CB C 31.604 0.01 1 543 649 67 PRO CG C 29.378 0 1 544 649 67 PRO CD C 49.305 0.026 1 545 650 68 ASP H H 8.636 0.012 1 546 650 68 ASP HA H 4.645 0.022 1 547 650 68 ASP HB2 H 2.754 0.011 2 548 650 68 ASP HB3 H 2.754 0.011 2 549 650 68 ASP C C 175.079 0 1 550 650 68 ASP CA C 54.006 0.07 1 551 650 68 ASP CB C 40.991 0.135 1 552 650 68 ASP N N 115.198 0.054 1 553 651 69 ILE H H 7.436 0.007 1 554 651 69 ILE HA H 4.412 0.011 1 555 651 69 ILE HB H 1.489 0.008 1 556 651 69 ILE HG12 H 1.266 0.01 2 557 651 69 ILE HG13 H 0.823 0.007 2 558 651 69 ILE HG2 H 0.642 0.006 1 559 651 69 ILE HD1 H 0.592 0.005 1 560 651 69 ILE C C 174.289 0 1 561 651 69 ILE CA C 60.459 0.053 1 562 651 69 ILE CB C 41.561 0.097 1 563 651 69 ILE CG1 C 26.663 0.118 1 564 651 69 ILE CG2 C 17.308 0.067 1 565 651 69 ILE CD1 C 13.663 0.036 1 566 651 69 ILE N N 118.329 0.049 1 567 652 70 LYS H H 8.499 0.012 1 568 652 70 LYS HA H 4.712 0.011 1 569 652 70 LYS HB2 H 1.775 0.024 2 570 652 70 LYS HB3 H 1.775 0.024 2 571 652 70 LYS HG2 H 1.301 0.017 2 572 652 70 LYS HG3 H 1.301 0.017 2 573 652 70 LYS HD2 H 1.409 0.008 2 574 652 70 LYS HD3 H 1.409 0.008 2 575 652 70 LYS HE2 H 2.961 0.014 2 576 652 70 LYS HE3 H 2.961 0.014 2 577 652 70 LYS C C 175.281 0.006 1 578 652 70 LYS CA C 55.532 0.084 1 579 652 70 LYS CB C 34.243 0.075 1 580 652 70 LYS CE C 41.999 0.081 1 581 652 70 LYS N N 126.558 0.063 1 582 653 71 THR H H 8.948 0.011 1 583 653 71 THR HA H 4.542 0.029 1 584 653 71 THR HB H 4.121 0.009 1 585 653 71 THR HG2 H 1.252 0.007 1 586 653 71 THR C C 173.609 0 1 587 653 71 THR CA C 62.899 0.078 1 588 653 71 THR CB C 68.849 0.082 1 589 653 71 THR CG2 C 22.902 0.116 1 590 653 71 THR N N 123.826 0.01 1 591 654 72 VAL H H 8.87 0.008 1 592 654 72 VAL HA H 4.55 0.01 1 593 654 72 VAL HB H 2.214 0.016 1 594 654 72 VAL HG1 H 1.079 0.005 1 595 654 72 VAL HG2 H 1.032 0.011 1 596 654 72 VAL C C 175.437 0 1 597 654 72 VAL CA C 61.198 0.102 1 598 654 72 VAL CB C 33.975 0.107 1 599 654 72 VAL CG1 C 21.248 0.077 1 600 654 72 VAL CG2 C 20.617 0.038 1 601 654 72 VAL N N 127.201 0.04 1 602 655 73 TRP H H 8.647 0.01 1 603 655 73 TRP HA H 5.274 0.02 1 604 655 73 TRP HB2 H 3.195 0.015 2 605 655 73 TRP HB3 H 3.195 0.015 2 606 655 73 TRP HD1 H 6.959 0.015 1 607 655 73 TRP HE1 H 10.052 0.016 1 608 655 73 TRP HZ2 H 7.087 0.009 1 609 655 73 TRP C C 174.937 0 1 610 655 73 TRP CA C 56.021 0.124 1 611 655 73 TRP CB C 31.536 0.168 1 612 655 73 TRP CD1 C 122.236 0.009 1 613 655 73 TRP CE2 C 138.233 0 1 614 655 73 TRP CZ2 C 114.815 0.168 1 615 655 73 TRP N N 125.278 0.06 1 616 655 73 TRP NE1 N 128.532 0.035 1 617 656 74 GLU H H 9.888 0.011 1 618 656 74 GLU C C 173.177 0 1 619 656 74 GLU CA C 55.301 0 1 620 656 74 GLU CB C 28.51 0 1 621 656 74 GLU N N 129.727 0.06 1 622 657 75 ASP H H 9.091 0.012 1 623 657 75 ASP HA H 4.832 0.026 1 624 657 75 ASP HB2 H 2.778 0.017 2 625 657 75 ASP HB3 H 2.121 0.021 2 626 657 75 ASP C C 176.51 0 1 627 657 75 ASP CA C 54.317 0.032 1 628 657 75 ASP CB C 44.458 0.04 1 629 657 75 ASP N N 124.688 0.049 1 630 658 76 THR H H 7.324 0.009 1 631 658 76 THR HA H 4.144 0.016 1 632 658 76 THR HB H 3.916 0.014 1 633 658 76 THR HG2 H 1.256 0.012 1 634 658 76 THR C C 174.989 0 1 635 658 76 THR CA C 65.185 0.102 1 636 658 76 THR CB C 68.794 0.08 1 637 658 76 THR CG2 C 22.181 0.03 1 638 658 76 THR N N 120.086 0.092 1 639 659 77 HIS H H 6.698 0.016 1 640 659 77 HIS HD2 H 7.078 0.01 1 641 659 77 HIS HE1 H 6.092 0.011 1 642 659 77 HIS C C 178.643 0 1 643 659 77 HIS CA C 59.283 0.002 1 644 659 77 HIS CD2 C 124.572 0.095 1 645 659 77 HIS CE1 C 121.647 0.074 1 646 659 77 HIS N N 121.271 0.057 1 647 660 78 LEU H H 8.618 0.007 1 648 660 78 LEU HA H 3.269 0.016 1 649 660 78 LEU HB2 H 2.115 0.014 2 650 660 78 LEU HB3 H 1.106 0.016 2 651 660 78 LEU HG H 1.088 0.017 1 652 660 78 LEU HD1 H 0.495 0.011 1 653 660 78 LEU HD2 H 0.442 0.013 1 654 660 78 LEU C C 178.276 0 1 655 660 78 LEU CA C 57.746 0.073 1 656 660 78 LEU CB C 40.541 0.082 1 657 660 78 LEU CG C 26.33 0.046 1 658 660 78 LEU CD1 C 26.001 0.059 1 659 660 78 LEU CD2 C 21.227 0.043 1 660 660 78 LEU N N 121.044 0.062 1 661 661 79 GLN H H 7.801 0.006 1 662 661 79 GLN HA H 4.266 0.012 1 663 661 79 GLN HB2 H 2.058 0.018 2 664 661 79 GLN HB3 H 2.058 0.018 2 665 661 79 GLN HG2 H 2.395 0.01 2 666 661 79 GLN HG3 H 2.395 0.01 2 667 661 79 GLN HE21 H 6.958 0.011 2 668 661 79 GLN HE22 H 6.58 0.01 2 669 661 79 GLN C C 178.742 0 1 670 661 79 GLN CA C 59.369 0.091 1 671 661 79 GLN CB C 30.531 0 1 672 661 79 GLN CG C 34.75 0.126 1 673 661 79 GLN CD C 180.174 0.012 1 674 661 79 GLN N N 115.363 0.043 1 675 661 79 GLN NE2 N 109.136 0.045 1 676 662 80 GLU H H 8.268 0.012 1 677 662 80 GLU HA H 3.946 0.012 1 678 662 80 GLU HB2 H 1.938 0.018 2 679 662 80 GLU HB3 H 1.938 0.018 2 680 662 80 GLU HG2 H 2.303 0.024 2 681 662 80 GLU HG3 H 2.303 0.024 2 682 662 80 GLU C C 178.113 0 1 683 662 80 GLU CA C 59.049 0.075 1 684 662 80 GLU CB C 29.714 0.072 1 685 662 80 GLU CG C 36.377 0.103 1 686 662 80 GLU N N 119.44 0.045 1 687 663 81 THR H H 7.254 0.008 1 688 663 81 THR HA H 4.102 0.014 1 689 663 81 THR HB H 4.068 0.005 1 690 663 81 THR HG2 H 0.838 0.014 1 691 663 81 THR C C 173.887 0 1 692 663 81 THR CA C 61.023 0.079 1 693 663 81 THR CB C 69.626 0.204 1 694 663 81 THR CG2 C 20.717 0.069 1 695 663 81 THR N N 104.795 0.049 1 696 664 82 GLN H H 6.948 0.027 1 697 664 82 GLN HA H 1.98 0.022 1 698 664 82 GLN HB2 H 0.922 0.009 2 699 664 82 GLN HB3 H 0.922 0.009 2 700 664 82 GLN HG2 H 1.871 0.003 2 701 664 82 GLN HG3 H 1.871 0.003 2 702 664 82 GLN HE21 H 7.376 0.001 2 703 664 82 GLN HE22 H 6.631 0.009 2 704 664 82 GLN C C 173.077 0.015 1 705 664 82 GLN CA C 55.978 0.056 1 706 664 82 GLN CB C 25.046 0.066 1 707 664 82 GLN CG C 34.168 0.078 1 708 664 82 GLN CD C 181.135 0.012 1 709 664 82 GLN N N 119.065 0.047 1 710 664 82 GLN NE2 N 111.815 0.023 1 711 665 83 GLY H H 7.959 0.006 1 712 665 83 GLY HA2 H 3.538 0.011 2 713 665 83 GLY HA3 H 2.418 0.013 2 714 665 83 GLY C C 173.371 0 1 715 665 83 GLY CA C 44.11 0.062 1 716 665 83 GLY N N 100.599 0.026 1 717 666 84 GLY H H 7.127 0.006 1 718 666 84 GLY HA2 H 3.543 0.014 2 719 666 84 GLY HA3 H 3.543 0.014 2 720 666 84 GLY C C 175.669 0 1 721 666 84 GLY CA C 45.663 0.083 1 722 666 84 GLY N N 106.115 0.034 1 723 667 85 ARG H H 9.05 0.006 1 724 667 85 ARG HA H 4.004 0.01 1 725 667 85 ARG HB2 H 1.527 0.04 2 726 667 85 ARG HB3 H 1.527 0.04 2 727 667 85 ARG HG2 H 0.13 0.013 2 728 667 85 ARG HG3 H 0.13 0.013 2 729 667 85 ARG HD2 H 2.412 0 2 730 667 85 ARG HD3 H 2.412 0 2 731 667 85 ARG C C 176.608 0 1 732 667 85 ARG CA C 56.913 0.111 1 733 667 85 ARG CB C 27.521 0.091 1 734 667 85 ARG CG C 25.889 0.056 1 735 667 85 ARG N N 123.193 0.093 1 736 668 86 TYR H H 7.059 0.009 1 737 668 86 TYR HA H 4.374 0.024 1 738 668 86 TYR HB2 H 2.932 0.015 2 739 668 86 TYR HB3 H 2.932 0.015 2 740 668 86 TYR HD1 H 7.27 0.017 3 741 668 86 TYR HD2 H 7.27 0.017 3 742 668 86 TYR HE1 H 6.865 0.022 3 743 668 86 TYR HE2 H 6.865 0.022 3 744 668 86 TYR C C 178.719 0 1 745 668 86 TYR CA C 58.708 0.089 1 746 668 86 TYR CB C 37.19 0.149 1 747 668 86 TYR CD1 C 131.304 0.029 3 748 668 86 TYR CD2 C 131.304 0.029 3 749 668 86 TYR N N 124.564 0.04 1 750 669 87 ALA H H 6.981 0.021 1 751 669 87 ALA HA H 4.185 0.008 1 752 669 87 ALA HB H 1.374 0.008 1 753 669 87 ALA C C 178.577 0 1 754 669 87 ALA CA C 54.509 0.064 1 755 669 87 ALA CB C 18.166 0.053 1 756 669 87 ALA N N 120.287 0.042 1 757 670 88 GLN H H 7.232 0.007 1 758 670 88 GLN HA H 4.538 0.013 1 759 670 88 GLN HB2 H 2.468 0.012 2 760 670 88 GLN HB3 H 2.075 0.01 2 761 670 88 GLN HG2 H 2.314 0.015 2 762 670 88 GLN HG3 H 2.314 0.015 2 763 670 88 GLN C C 176.219 0 1 764 670 88 GLN CA C 54.808 0.074 1 765 670 88 GLN CB C 28.45 0.109 1 766 670 88 GLN CG C 33.894 0.094 1 767 670 88 GLN N N 113.829 0.069 1 768 671 89 GLY H H 8.223 0.006 1 769 671 89 GLY HA2 H 4.332 0.007 2 770 671 89 GLY HA3 H 3.857 0.031 2 771 671 89 GLY C C 173.841 0 1 772 671 89 GLY CA C 45.79 0.155 1 773 671 89 GLY N N 106.945 0.038 1 774 672 90 GLU H H 7.294 0.01 1 775 672 90 GLU HA H 4.302 0.011 1 776 672 90 GLU HB2 H 2.08 0.007 2 777 672 90 GLU HB3 H 1.322 0.015 2 778 672 90 GLU HG2 H 2.213 0.008 2 779 672 90 GLU HG3 H 2.213 0.008 2 780 672 90 GLU C C 173.523 0 1 781 672 90 GLU CA C 56.488 0.072 1 782 672 90 GLU CB C 31.123 0.067 1 783 672 90 GLU CG C 36.591 0.088 1 784 672 90 GLU N N 120.765 0.057 1 785 673 91 ASN H H 7.93 0.011 1 786 673 91 ASN HA H 5.442 0.009 1 787 673 91 ASN HB2 H 2.761 0.012 2 788 673 91 ASN HB3 H 2.761 0.012 2 789 673 91 ASN HD21 H 7.23 0.006 2 790 673 91 ASN HD22 H 6.318 0.005 2 791 673 91 ASN C C 174.804 0 1 792 673 91 ASN CA C 51.189 0.091 1 793 673 91 ASN CB C 41.126 0.16 1 794 673 91 ASN CG C 175.1 0 1 795 673 91 ASN N N 113.265 0.046 1 796 673 91 ASN ND2 N 111.221 0.08 1 797 674 92 PHE H H 9.152 0.011 1 798 674 92 PHE HA H 5.169 0.021 1 799 674 92 PHE HB2 H 3.345 0.012 2 800 674 92 PHE HB3 H 3.345 0.012 2 801 674 92 PHE HD1 H 7.411 0.003 3 802 674 92 PHE HD2 H 7.411 0.003 3 803 674 92 PHE HE1 H 7.485 0.011 3 804 674 92 PHE HE2 H 7.485 0.011 3 805 674 92 PHE C C 173.205 0 1 806 674 92 PHE CA C 57.883 0.104 1 807 674 92 PHE CB C 46.078 0.079 1 808 674 92 PHE N N 120.633 0.039 1 809 675 93 VAL H H 7.618 0.007 1 810 675 93 VAL HA H 3.939 0.015 1 811 675 93 VAL HB H 1.864 0.011 1 812 675 93 VAL HG1 H 0.855 0.016 1 813 675 93 VAL HG2 H 0.855 0.016 1 814 675 93 VAL C C 174.208 0 1 815 675 93 VAL CA C 61.931 0.082 1 816 675 93 VAL CB C 34.17 0.057 1 817 675 93 VAL CG1 C 21.853 0.085 1 818 675 93 VAL CG2 C 21.853 0.085 1 819 675 93 VAL N N 126.112 0.025 1 820 676 94 VAL H H 9.014 0.016 1 821 676 94 VAL HA H 3.808 0.01 1 822 676 94 VAL HB H 0.743 0.015 1 823 676 94 VAL HG1 H 0.542 0.015 1 824 676 94 VAL HG2 H 0.1 0.01 1 825 676 94 VAL C C 175.353 0 1 826 676 94 VAL CA C 61.714 0.057 1 827 676 94 VAL CB C 33.926 0.099 1 828 676 94 VAL CG1 C 21.667 0.068 1 829 676 94 VAL CG2 C 23.573 0.031 1 830 676 94 VAL N N 128.667 0.035 1 831 677 95 ASN H H 8.868 0.006 1 832 677 95 ASN HA H 5.294 0.017 1 833 677 95 ASN HB2 H 2.956 0.011 2 834 677 95 ASN HB3 H 2.678 0.015 2 835 677 95 ASN HD21 H 7.314 0.005 2 836 677 95 ASN HD22 H 6.694 0.011 2 837 677 95 ASN C C 174.87 0 1 838 677 95 ASN CA C 54.607 0.138 1 839 677 95 ASN CB C 38.368 0.073 1 840 677 95 ASN CG C 176.953 0.001 1 841 677 95 ASN N N 129.791 0.051 1 842 677 95 ASN ND2 N 109.312 0.025 1 843 678 96 ASP H H 6.773 0.01 1 844 678 96 ASP HA H 4.899 0.006 1 845 678 96 ASP HB2 H 2.782 0.025 2 846 678 96 ASP HB3 H 2.556 0.016 2 847 678 96 ASP C C 178.516 0 1 848 678 96 ASP CA C 53.281 0.049 1 849 678 96 ASP CB C 42.474 0.071 1 850 678 96 ASP N N 114.002 0.026 1 851 679 97 ILE H H 7.587 0.008 1 852 679 97 ILE HA H 3.706 0.018 1 853 679 97 ILE HB H 1.69 0.012 1 854 679 97 ILE HG12 H 0.742 0.01 2 855 679 97 ILE HG13 H 0.025 0.013 2 856 679 97 ILE HG2 H 0.944 0.01 1 857 679 97 ILE HD1 H 0.534 0.012 1 858 679 97 ILE C C 174.912 0 1 859 679 97 ILE CA C 64.712 0.036 1 860 679 97 ILE CB C 38.563 0.068 1 861 679 97 ILE CG1 C 25.292 0.069 1 862 679 97 ILE CG2 C 18.94 0.059 1 863 679 97 ILE CD1 C 15.065 0.018 1 864 679 97 ILE N N 119.423 0.045 1 865 680 98 TYR H H 8.293 0.007 1 866 680 98 TYR HA H 4.369 0.013 1 867 680 98 TYR HB2 H 3.31 0.009 2 868 680 98 TYR HB3 H 2.902 0.015 2 869 680 98 TYR HD1 H 7.333 0.018 3 870 680 98 TYR HD2 H 7.333 0.018 3 871 680 98 TYR HE1 H 6.796 0.012 3 872 680 98 TYR HE2 H 6.796 0.012 3 873 680 98 TYR C C 177.155 0 1 874 680 98 TYR CA C 59.827 0.12 1 875 680 98 TYR CB C 37.33 0.052 1 876 680 98 TYR N N 116.902 0.041 1 877 681 99 GLN H H 7.537 0.005 1 878 681 99 GLN HA H 4.684 0.01 1 879 681 99 GLN HB2 H 2.507 0.014 2 880 681 99 GLN HB3 H 1.812 0.009 2 881 681 99 GLN HG2 H 2.435 0.012 2 882 681 99 GLN HG3 H 2.23 0.008 2 883 681 99 GLN C C 176.345 0 1 884 681 99 GLN CA C 55.174 0.03 1 885 681 99 GLN CB C 30.144 0.111 1 886 681 99 GLN CG C 33.583 0.057 1 887 681 99 GLN N N 116.737 0.022 1 888 682 100 VAL H H 7.15 0.006 1 889 682 100 VAL HA H 4.331 0.008 1 890 682 100 VAL HB H 2.059 0.004 1 891 682 100 VAL HG1 H 0.626 0.01 1 892 682 100 VAL HG2 H 0.356 0.014 1 893 682 100 VAL C C 175.585 0 1 894 682 100 VAL CA C 61.809 0.086 1 895 682 100 VAL CB C 32.771 0.037 1 896 682 100 VAL CG1 C 21.087 0.029 1 897 682 100 VAL CG2 C 18.856 0.025 1 898 682 100 VAL N N 112.822 0.031 1 899 683 101 GLY H H 8.471 0.006 1 900 683 101 GLY HA2 H 4.085 0 2 901 683 101 GLY HA3 H 4.034 0.008 2 902 683 101 GLY C C 175.948 0 1 903 683 101 GLY CA C 46.141 0.032 1 904 683 101 GLY N N 112.545 0.037 1 905 684 102 HIS H H 8.79 0.007 1 906 684 102 HIS HA H 4.841 0.016 1 907 684 102 HIS HB2 H 2.989 0.019 2 908 684 102 HIS HB3 H 2.989 0.019 2 909 684 102 HIS HD2 H 7.227 0.019 1 910 684 102 HIS C C 176.094 0 1 911 684 102 HIS CA C 54.457 0.079 1 912 684 102 HIS CB C 29.713 0.067 1 913 684 102 HIS N N 119.466 0.057 1 914 685 103 SER H H 10.807 0.007 1 915 685 103 SER CA C 58.962 0.073 1 916 685 103 SER CB C 62.435 0 1 917 685 103 SER N N 121.402 0.046 1 918 686 104 PRO HA H 4.21 0.01 1 919 686 104 PRO HB2 H 2.416 0.015 2 920 686 104 PRO HB3 H 2.322 0 2 921 686 104 PRO HG2 H 2.124 0 2 922 686 104 PRO HG3 H 2.059 0 2 923 686 104 PRO CA C 66.749 0.069 1 924 686 104 PRO CB C 34.247 0.022 1 925 686 104 PRO CG C 29.438 0.044 1 926 687 105 CYS HA H 4.492 0.002 1 927 687 105 CYS C C 173.745 0 1 928 687 105 CYS CA C 58.16 0 1 929 688 106 HIS H H 7.232 0.009 1 930 688 106 HIS HA H 4.405 0.017 1 931 688 106 HIS HB2 H 3.39 0.005 2 932 688 106 HIS HB3 H 3.39 0.005 2 933 688 106 HIS HD1 H 12.013 0.021 1 934 688 106 HIS HD2 H 6.73 0.015 1 935 688 106 HIS HE1 H 7.793 0.004 1 936 688 106 HIS C C 176.513 0 1 937 688 106 HIS CA C 55.309 0.113 1 938 688 106 HIS CB C 31 0.048 1 939 688 106 HIS N N 124.647 0.053 1 940 688 106 HIS ND1 N 165.97 0 1 941 689 107 ILE H H 7.849 0.014 1 942 689 107 ILE HA H 3.402 0.011 1 943 689 107 ILE HB H 1.89 0.014 1 944 689 107 ILE HG12 H 1.42 0.009 2 945 689 107 ILE HG13 H 1.059 0.011 2 946 689 107 ILE HG2 H 0.867 0.013 1 947 689 107 ILE HD1 H 0.664 0.011 1 948 689 107 ILE C C 176.81 0 1 949 689 107 ILE CA C 63.566 0.075 1 950 689 107 ILE CB C 36.996 0.077 1 951 689 107 ILE CG1 C 28.081 0.063 1 952 689 107 ILE CG2 C 17.892 0.026 1 953 689 107 ILE CD1 C 11.295 0.021 1 954 689 107 ILE N N 118.838 0.044 1 955 690 108 GLU H H 7.754 0.007 1 956 690 108 GLU HA H 3.938 0.013 1 957 690 108 GLU HB2 H 2.121 0.035 2 958 690 108 GLU HB3 H 2.121 0.035 2 959 690 108 GLU HG2 H 2.353 0.044 2 960 690 108 GLU HG3 H 2.353 0.044 2 961 690 108 GLU C C 178.692 0 1 962 690 108 GLU CA C 59.879 0.093 1 963 690 108 GLU CB C 29.595 0.06 1 964 690 108 GLU CG C 36.267 0.064 1 965 690 108 GLU N N 115.754 0.053 1 966 691 109 ILE H H 6.793 0.012 1 967 691 109 ILE HA H 3.163 0.01 1 968 691 109 ILE HB H 1.265 0.017 1 969 691 109 ILE HG12 H 1.366 0.017 2 970 691 109 ILE HG13 H 0.629 0.008 2 971 691 109 ILE HG2 H -0.793 0.006 1 972 691 109 ILE HD1 H 0.394 0.009 1 973 691 109 ILE C C 176.756 0 1 974 691 109 ILE CA C 64.258 0.03 1 975 691 109 ILE CB C 37.96 0.049 1 976 691 109 ILE CG1 C 28.379 0.075 1 977 691 109 ILE CG2 C 16.119 0.033 1 978 691 109 ILE CD1 C 13.056 0.031 1 979 691 109 ILE N N 119.874 0.031 1 980 692 110 LEU H H 7.491 0.012 1 981 692 110 LEU HA H 3.549 0.014 1 982 692 110 LEU HB2 H 1.738 0.025 2 983 692 110 LEU HB3 H 1.068 0.011 2 984 692 110 LEU HG H 1.047 0.01 1 985 692 110 LEU HD1 H 0.567 0.012 1 986 692 110 LEU HD2 H 0.852 0.012 1 987 692 110 LEU C C 179.777 0 1 988 692 110 LEU CA C 58.254 0.074 1 989 692 110 LEU CB C 41.971 0.066 1 990 692 110 LEU CG C 27.957 0.031 1 991 692 110 LEU CD1 C 26.666 0.129 1 992 692 110 LEU CD2 C 21.842 0.079 1 993 692 110 LEU N N 118.95 0.047 1 994 693 111 GLU H H 8.653 0.01 1 995 693 111 GLU HA H 3.957 0.013 1 996 693 111 GLU HB2 H 1.944 0.003 2 997 693 111 GLU HB3 H 1.944 0.003 2 998 693 111 GLU C C 181.702 0 1 999 693 111 GLU CA C 59.162 0.006 1 1000 693 111 GLU CB C 29.392 0.002 1 1001 693 111 GLU N N 116.181 0.062 1 1002 694 112 GLN H H 7.736 0.006 1 1003 694 112 GLN HA H 3.957 0.01 1 1004 694 112 GLN HB2 H 2.009 0.018 2 1005 694 112 GLN HB3 H 2.009 0.018 2 1006 694 112 GLN HG2 H 2.311 0.012 2 1007 694 112 GLN HG3 H 2.311 0.012 2 1008 694 112 GLN HE21 H 7.014 0.002 2 1009 694 112 GLN HE22 H 6.659 0.002 2 1010 694 112 GLN C C 177.723 0 1 1011 694 112 GLN CA C 58.836 0.112 1 1012 694 112 GLN CB C 27.3 0.083 1 1013 694 112 GLN CG C 33.765 0.125 1 1014 694 112 GLN CD C 179.967 0.009 1 1015 694 112 GLN N N 122.778 0.036 1 1016 694 112 GLN NE2 N 110.506 0.027 1 1017 695 113 PHE H H 7.237 0.006 1 1018 695 113 PHE HA H 4.748 0.012 1 1019 695 113 PHE HB2 H 2.967 0.011 2 1020 695 113 PHE HB3 H 2.735 0.011 2 1021 695 113 PHE HD1 H 6.655 0.024 3 1022 695 113 PHE HD2 H 6.655 0.024 3 1023 695 113 PHE HE1 H 6.909 0.016 3 1024 695 113 PHE HE2 H 6.909 0.016 3 1025 695 113 PHE C C 174.314 0 1 1026 695 113 PHE CA C 54.361 0.109 1 1027 695 113 PHE CB C 37.473 0.099 1 1028 695 113 PHE CD1 C 130.343 0.073 3 1029 695 113 PHE CD2 C 130.343 0.073 3 1030 695 113 PHE CE1 C 128.475 0.065 3 1031 695 113 PHE CE2 C 128.475 0.065 3 1032 695 113 PHE N N 115.948 0.045 1 1033 696 114 GLU H H 7.814 0.008 1 1034 696 114 GLU HA H 3.763 0.015 1 1035 696 114 GLU HB2 H 2.479 0.019 2 1036 696 114 GLU HB3 H 2.138 0.021 2 1037 696 114 GLU HG2 H 2.148 0.016 2 1038 696 114 GLU HG3 H 2.148 0.016 2 1039 696 114 GLU C C 173.578 0 1 1040 696 114 GLU CA C 58.163 0.051 1 1041 696 114 GLU CB C 26.306 0.029 1 1042 696 114 GLU CG C 38.009 0.034 1 1043 696 114 GLU N N 114.937 0.059 1 1044 697 115 VAL H H 7.689 0.009 1 1045 697 115 VAL HA H 3.542 0.011 1 1046 697 115 VAL HB H 1.73 0.009 1 1047 697 115 VAL HG1 H 1.192 0.008 1 1048 697 115 VAL HG2 H 0.582 0.007 1 1049 697 115 VAL C C 176.808 0 1 1050 697 115 VAL CA C 64.419 0.107 1 1051 697 115 VAL CB C 33.553 0.053 1 1052 697 115 VAL CG1 C 24.491 0.038 1 1053 697 115 VAL CG2 C 23.27 0.029 1 1054 697 115 VAL N N 118.123 0.026 1 1055 698 116 LYS H H 9.216 0.005 1 1056 698 116 LYS HA H 4.669 0.014 1 1057 698 116 LYS C C 176.815 0 1 1058 698 116 LYS CA C 56.277 0.08 1 1059 698 116 LYS CB C 33.822 0 1 1060 698 116 LYS N N 121.105 0.056 1 1061 699 117 ALA H H 8.691 0.019 1 1062 699 117 ALA HA H 4.54 0.01 1 1063 699 117 ALA HB H 1.847 0.01 1 1064 699 117 ALA C C 175.798 0 1 1065 699 117 ALA CA C 53.017 0.093 1 1066 699 117 ALA CB C 22.845 5.297 1 1067 699 117 ALA N N 124.89 0.041 1 1068 700 118 TYR H H 9.773 0.011 1 1069 700 118 TYR HA H 6 0.068 1 1070 700 118 TYR HB2 H 3.457 0.021 2 1071 700 118 TYR HB3 H 2.882 0.012 2 1072 700 118 TYR HD1 H 6.736 0.019 3 1073 700 118 TYR HD2 H 6.736 0.019 3 1074 700 118 TYR HE1 H 6.811 0.017 3 1075 700 118 TYR HE2 H 6.811 0.017 3 1076 700 118 TYR C C 170.819 0 1 1077 700 118 TYR CA C 57.803 0.075 1 1078 700 118 TYR CB C 42.323 0.088 1 1079 700 118 TYR N N 119.275 0.046 1 1080 701 119 VAL H H 8.591 0.018 1 1081 701 119 VAL HA H 4.657 0.02 1 1082 701 119 VAL HB H 1.008 0.01 1 1083 701 119 VAL HG1 H 0.536 0.017 1 1084 701 119 VAL HG2 H -0.562 0.007 1 1085 701 119 VAL C C 174.11 0 1 1086 701 119 VAL CA C 60.304 0.081 1 1087 701 119 VAL CB C 35.621 0.049 1 1088 701 119 VAL CG1 C 22.399 0.09 1 1089 701 119 VAL CG2 C 20.213 0.018 1 1090 701 119 VAL N N 118.29 0.052 1 1091 702 120 ILE H H 9.038 0.015 1 1092 702 120 ILE HA H 4.784 0.014 1 1093 702 120 ILE HB H 1.983 0.013 1 1094 702 120 ILE HG12 H 1.733 0.012 2 1095 702 120 ILE HG13 H 1.049 0.005 2 1096 702 120 ILE HG2 H 0.355 0.011 1 1097 702 120 ILE HD1 H 0.74 0.01 1 1098 702 120 ILE C C 175.388 0 1 1099 702 120 ILE CA C 60.147 0.098 1 1100 702 120 ILE CB C 41.084 0.087 1 1101 702 120 ILE CG1 C 27.917 0.072 1 1102 702 120 ILE CG2 C 20.995 0.046 1 1103 702 120 ILE CD1 C 14.59 0.017 1 1104 702 120 ILE N N 124.203 0.061 1 1105 703 121 VAL H H 8.881 0.015 1 1106 703 121 VAL HA H 5.446 0.012 1 1107 703 121 VAL HB H 2.446 0.014 1 1108 703 121 VAL HG1 H 0.806 0.007 1 1109 703 121 VAL HG2 H 0.902 0.009 1 1110 703 121 VAL C C 172.997 0 1 1111 703 121 VAL CA C 56.826 0.099 1 1112 703 121 VAL CB C 32.094 0.127 1 1113 703 121 VAL CG1 C 20.482 0.06 1 1114 703 121 VAL CG2 C 20.03 0.037 1 1115 703 121 VAL N N 118.2 0.022 1 1116 704 122 PRO HA H 3.969 0.005 1 1117 704 122 PRO C C 177.908 0 1 1118 704 122 PRO CA C 61.879 0 1 1119 705 123 VAL H H 8.062 0.012 1 1120 705 123 VAL HA H 4.191 0.01 1 1121 705 123 VAL HB H 1.933 0.017 1 1122 705 123 VAL HG1 H 0.766 0.008 1 1123 705 123 VAL HG2 H 0.766 0.008 1 1124 705 123 VAL C C 174.682 0 1 1125 705 123 VAL CA C 61.931 0.113 1 1126 705 123 VAL CB C 33.449 0.127 1 1127 705 123 VAL CG1 C 20.783 0.022 1 1128 705 123 VAL CG2 C 20.783 0.022 1 1129 705 123 VAL N N 119.714 0.02 1 1130 706 124 PHE H H 9.481 0.007 1 1131 706 124 PHE HA H 5.099 0.028 1 1132 706 124 PHE HB2 H 3.116 0.024 2 1133 706 124 PHE HB3 H 2.998 0.013 2 1134 706 124 PHE HD1 H 7.179 0.024 3 1135 706 124 PHE HD2 H 7.179 0.024 3 1136 706 124 PHE HE1 H 7.407 0.018 3 1137 706 124 PHE HE2 H 7.407 0.018 3 1138 706 124 PHE C C 175.267 0 1 1139 706 124 PHE CA C 58.091 0.109 1 1140 706 124 PHE CB C 40.424 0.023 1 1141 706 124 PHE CD1 C 131.445 0.077 3 1142 706 124 PHE CD2 C 131.445 0.077 3 1143 706 124 PHE N N 128.113 0.043 1 1144 707 125 ALA H H 8.896 0.006 1 1145 707 125 ALA HA H 4.723 0.01 1 1146 707 125 ALA HB H 1.245 0.012 1 1147 707 125 ALA C C 177.162 0 1 1148 707 125 ALA CA C 50.109 0.089 1 1149 707 125 ALA CB C 19.529 0.035 1 1150 707 125 ALA N N 125.748 0.026 1 1151 708 126 GLY H H 8.855 0.01 1 1152 708 126 GLY HA2 H 4.047 0.012 2 1153 708 126 GLY HA3 H 3.632 0.019 2 1154 708 126 GLY C C 174.861 0 1 1155 708 126 GLY CA C 46.729 0.118 1 1156 708 126 GLY N N 114.805 0.046 1 1157 709 127 GLU H H 9.026 0.016 1 1158 709 127 GLU HA H 4.288 0.007 1 1159 709 127 GLU HB2 H 2.288 0.006 2 1160 709 127 GLU HB3 H 2.031 0.02 2 1161 709 127 GLU C C 175.963 0 1 1162 709 127 GLU CA C 56.912 0.11 1 1163 709 127 GLU CB C 29.757 0.044 1 1164 709 127 GLU N N 123.66 0.022 1 1165 710 128 GLN H H 7.778 0.005 1 1166 710 128 GLN HA H 4.672 0.013 1 1167 710 128 GLN HB2 H 2.365 0.014 2 1168 710 128 GLN HB3 H 2.365 0.014 2 1169 710 128 GLN C C 174.955 0 1 1170 710 128 GLN CA C 54.79 0.054 1 1171 710 128 GLN CB C 31.077 0 1 1172 710 128 GLN N N 119.033 0.03 1 1173 711 129 LEU H H 9.065 0.013 1 1174 711 129 LEU HA H 3.795 0.015 1 1175 711 129 LEU HB2 H 2.117 0.011 2 1176 711 129 LEU HB3 H 1.106 0.015 2 1177 711 129 LEU HG H 1.626 0.021 1 1178 711 129 LEU HD1 H 0.578 0.009 1 1179 711 129 LEU HD2 H 0.799 0.01 1 1180 711 129 LEU C C 173.488 0 1 1181 711 129 LEU CA C 55.773 0.063 1 1182 711 129 LEU CB C 40.476 0.08 1 1183 711 129 LEU CG C 27.165 0.108 1 1184 711 129 LEU CD1 C 23.321 0.033 1 1185 711 129 LEU CD2 C 27.709 0.032 1 1186 711 129 LEU N N 128.138 0.051 1 1187 712 130 TRP H H 9.123 0.014 1 1188 712 130 TRP HA H 4.423 0.011 1 1189 712 130 TRP HB2 H 3.21 0.017 2 1190 712 130 TRP HB3 H 3.21 0.017 2 1191 712 130 TRP HD1 H 7.289 0.015 1 1192 712 130 TRP HE1 H 10.263 0.006 1 1193 712 130 TRP HZ2 H 7.508 0.011 1 1194 712 130 TRP HZ3 H 6.808 0.013 1 1195 712 130 TRP HH2 H 7.119 0.025 1 1196 712 130 TRP C C 177.377 0 1 1197 712 130 TRP CA C 59.618 0.084 1 1198 712 130 TRP CB C 31.744 0.111 1 1199 712 130 TRP CD1 C 127.601 0.107 1 1200 712 130 TRP CE2 C 139.188 0 1 1201 712 130 TRP CZ2 C 114.404 0.059 1 1202 712 130 TRP CZ3 C 123.191 0.177 1 1203 712 130 TRP N N 132.542 0.072 1 1204 712 130 TRP NE1 N 129.609 0.027 1 1205 713 131 GLY H H 8.467 0.004 1 1206 713 131 GLY HA2 H 4.455 0.013 2 1207 713 131 GLY HA3 H 3.893 0.013 2 1208 713 131 GLY C C 169.759 0 1 1209 713 131 GLY CA C 46.941 0.059 1 1210 713 131 GLY N N 105.335 0.029 1 1211 714 132 LEU H H 9.238 0.022 1 1212 714 132 LEU HA H 4.951 0.015 1 1213 714 132 LEU HB2 H 1.027 0.026 2 1214 714 132 LEU HB3 H 1.027 0.026 2 1215 714 132 LEU HG H 1.126 0.014 1 1216 714 132 LEU HD1 H -0.067 0.009 1 1217 714 132 LEU HD2 H 0.529 0.009 1 1218 714 132 LEU C C 173.731 0 1 1219 714 132 LEU CA C 53.197 0.062 1 1220 714 132 LEU CB C 45.463 0.016 1 1221 714 132 LEU CG C 27 0 1 1222 714 132 LEU CD1 C 24.148 0.031 1 1223 714 132 LEU CD2 C 23.067 0.082 1 1224 714 132 LEU N N 117.632 0.037 1 1225 715 133 LEU H H 8.75 0.018 1 1226 715 133 LEU HA H 5.042 0.014 1 1227 715 133 LEU HB2 H 1.722 0.014 2 1228 715 133 LEU HB3 H 0.861 0.017 2 1229 715 133 LEU HG H 1.226 0.012 1 1230 715 133 LEU HD1 H 0.67 0.006 1 1231 715 133 LEU HD2 H 0.637 0.008 1 1232 715 133 LEU C C 172.545 0 1 1233 715 133 LEU CA C 53.558 0.03 1 1234 715 133 LEU CB C 43.858 0.155 1 1235 715 133 LEU CG C 27.503 0.031 1 1236 715 133 LEU CD1 C 23.683 0.037 1 1237 715 133 LEU CD2 C 27.311 0.102 1 1238 715 133 LEU N N 124.598 0.044 1 1239 716 134 ALA H H 8.793 0.009 1 1240 716 134 ALA HA H 5.501 0.01 1 1241 716 134 ALA HB H 0.992 0.007 1 1242 716 134 ALA C C 174.595 0 1 1243 716 134 ALA CA C 49.763 0.066 1 1244 716 134 ALA CB C 25.754 0.035 1 1245 716 134 ALA N N 128.686 0.041 1 1246 717 135 ALA H H 8.671 0.006 1 1247 717 135 ALA HA H 5.11 0.015 1 1248 717 135 ALA HB H 1.172 0.01 1 1249 717 135 ALA C C 174.937 0 1 1250 717 135 ALA CA C 49.884 0.08 1 1251 717 135 ALA CB C 22.875 0.093 1 1252 717 135 ALA N N 123.332 0.039 1 1253 718 136 TYR H H 9.341 0.01 1 1254 718 136 TYR HA H 5.74 0.013 1 1255 718 136 TYR HB2 H 3.212 0.013 2 1256 718 136 TYR HB3 H 2.848 0.015 2 1257 718 136 TYR HD1 H 7.01 0.014 3 1258 718 136 TYR HD2 H 7.01 0.014 3 1259 718 136 TYR HE1 H 6.463 0.018 3 1260 718 136 TYR HE2 H 6.463 0.018 3 1261 718 136 TYR C C 175.839 0 1 1262 718 136 TYR CA C 56.314 0.076 1 1263 718 136 TYR CB C 42.015 0.027 1 1264 718 136 TYR N N 116.156 0.064 1 1265 719 137 GLN H H 9.735 0.009 1 1266 719 137 GLN HA H 4.537 0.004 1 1267 719 137 GLN HG2 H 2.334 0.009 2 1268 719 137 GLN HG3 H 2.334 0.009 2 1269 719 137 GLN HE21 H 6.932 0.007 2 1270 719 137 GLN HE22 H 6.453 0.011 2 1271 719 137 GLN C C 173.701 0 1 1272 719 137 GLN CA C 55.798 0.094 1 1273 719 137 GLN CB C 30.531 0 1 1274 719 137 GLN CG C 33.8 0 1 1275 719 137 GLN CD C 178.374 0.013 1 1276 719 137 GLN N N 126.779 0.034 1 1277 719 137 GLN NE2 N 109.795 0.067 1 1278 720 138 ASN H H 11.279 0.011 1 1279 720 138 ASN HA H 5.158 0.009 1 1280 720 138 ASN HB2 H 1.504 0.006 2 1281 720 138 ASN HB3 H 0.587 0.006 2 1282 720 138 ASN C C 176.381 0 1 1283 720 138 ASN CA C 52.349 0.066 1 1284 720 138 ASN CB C 36.471 0.032 1 1285 720 138 ASN N N 128.88 0.031 1 1286 721 139 SER H H 8.154 0.006 1 1287 721 139 SER HA H 4.388 0.012 1 1288 721 139 SER HB2 H 3.873 0.001 2 1289 721 139 SER HB3 H 3.873 0.001 2 1290 721 139 SER C C 174.465 0 1 1291 721 139 SER CA C 59.473 0.107 1 1292 721 139 SER CB C 63.749 0.106 1 1293 721 139 SER N N 114.3 0.035 1 1294 722 140 GLY H H 7.166 0.013 1 1295 722 140 GLY HA2 H 4.134 0.011 2 1296 722 140 GLY HA3 H 4.04 0.015 2 1297 722 140 GLY C C 170.701 0 1 1298 722 140 GLY CA C 44.656 0.044 1 1299 722 140 GLY N N 107.801 0.027 1 1300 723 141 THR H H 7.608 0.007 1 1301 723 141 THR HA H 4.024 0.01 1 1302 723 141 THR HB H 4.574 0.006 1 1303 723 141 THR HG2 H 1.371 0.008 1 1304 723 141 THR C C 173.539 0 1 1305 723 141 THR CA C 62.347 0.078 1 1306 723 141 THR CB C 69.426 0.1 1 1307 723 141 THR CG2 C 22.567 0.053 1 1308 723 141 THR N N 106.536 0.043 1 1309 724 142 ARG H H 8.068 0.009 1 1310 724 142 ARG HA H 3.975 0.009 1 1311 724 142 ARG HB2 H 0.767 0.012 2 1312 724 142 ARG HB3 H 0.518 0.015 2 1313 724 142 ARG HG2 H 0.594 0.014 2 1314 724 142 ARG HG3 H -0.293 0.009 2 1315 724 142 ARG HD2 H 2.206 0.013 2 1316 724 142 ARG HD3 H 0.944 0.015 2 1317 724 142 ARG HE H 7.18 0.006 1 1318 724 142 ARG C C 171.716 0 1 1319 724 142 ARG CA C 55.766 0.055 1 1320 724 142 ARG CB C 33.155 0.126 1 1321 724 142 ARG CG C 25.614 0.09 1 1322 724 142 ARG CD C 42.662 0.085 1 1323 724 142 ARG CZ C 158.715 0 1 1324 724 142 ARG N N 120.562 0.034 1 1325 724 142 ARG NE N 87.986 0.026 1 1326 725 143 ASP H H 8.141 0.004 1 1327 725 143 ASP HA H 4.731 0.008 1 1328 725 143 ASP HB2 H 2.527 0.009 2 1329 725 143 ASP HB3 H 2.372 0.007 2 1330 725 143 ASP C C 176.169 0 1 1331 725 143 ASP CA C 51.576 0.038 1 1332 725 143 ASP CB C 38.899 0.044 1 1333 725 143 ASP N N 125.326 0.026 1 1334 726 144 TRP H H 7.201 0.013 1 1335 726 144 TRP HA H 4.434 0.011 1 1336 726 144 TRP HB2 H 2.92 0.023 2 1337 726 144 TRP HB3 H 2.715 0.012 2 1338 726 144 TRP HD1 H 7.266 0.015 1 1339 726 144 TRP HE1 H 8.631 0.007 1 1340 726 144 TRP HE3 H 7.444 0.004 1 1341 726 144 TRP HZ2 H 6.997 0.012 1 1342 726 144 TRP HH2 H 6.75 0.014 1 1343 726 144 TRP C C 176.198 0 1 1344 726 144 TRP CA C 57.181 0.088 1 1345 726 144 TRP CB C 29.528 0.113 1 1346 726 144 TRP CD1 C 130.142 0.24 1 1347 726 144 TRP CE2 C 138.996 0 1 1348 726 144 TRP CZ2 C 112.714 0.171 1 1349 726 144 TRP CH2 C 123.746 0.162 1 1350 726 144 TRP N N 126.878 0.036 1 1351 726 144 TRP NE1 N 128.022 0.034 1 1352 727 145 ASP H H 9.579 0.008 1 1353 727 145 ASP HA H 4.918 0.012 1 1354 727 145 ASP HB2 H 2.87 0.013 2 1355 727 145 ASP HB3 H 2.592 0.011 2 1356 727 145 ASP C C 177.368 0 1 1357 727 145 ASP CA C 53.197 0.066 1 1358 727 145 ASP CB C 44.189 0.07 1 1359 727 145 ASP N N 126.419 0.036 1 1360 728 146 GLU H H 9.003 0.009 1 1361 728 146 GLU HA H 4.057 0.013 1 1362 728 146 GLU HB2 H 2.099 0.025 2 1363 728 146 GLU HB3 H 2.099 0.025 2 1364 728 146 GLU HG2 H 2.346 0.021 2 1365 728 146 GLU HG3 H 2.346 0.021 2 1366 728 146 GLU C C 178.706 0 1 1367 728 146 GLU CA C 60.125 0.108 1 1368 728 146 GLU CB C 29.569 0.025 1 1369 728 146 GLU CG C 36.097 0.007 1 1370 728 146 GLU N N 124.781 0.031 1 1371 729 147 SER H H 8.905 0.01 1 1372 729 147 SER HA H 4.207 0.004 1 1373 729 147 SER HB2 H 3.994 0.027 2 1374 729 147 SER HB3 H 3.994 0.027 2 1375 729 147 SER C C 177.203 0 1 1376 729 147 SER CA C 61.715 0.067 1 1377 729 147 SER CB C 62.507 0.059 1 1378 729 147 SER N N 115.577 0.04 1 1379 730 148 GLU H H 7.725 0.015 1 1380 730 148 GLU HA H 4.029 0.01 1 1381 730 148 GLU HB2 H 1.803 0.008 2 1382 730 148 GLU HB3 H 1.803 0.008 2 1383 730 148 GLU C C 177.455 0 1 1384 730 148 GLU CA C 59.057 0.072 1 1385 730 148 GLU CB C 29.614 0.061 1 1386 730 148 GLU N N 125.11 0.034 1 1387 731 149 VAL H H 7.656 0.014 1 1388 731 149 VAL HA H 3.346 0.009 1 1389 731 149 VAL HB H 2.152 0.007 1 1390 731 149 VAL HG1 H 0.813 0.011 1 1391 731 149 VAL HG2 H 0.948 0.01 1 1392 731 149 VAL C C 177.716 0 1 1393 731 149 VAL CA C 66.9 0.064 1 1394 731 149 VAL CB C 31.94 0.051 1 1395 731 149 VAL CG1 C 20.503 0.048 1 1396 731 149 VAL CG2 C 22.329 0.052 1 1397 731 149 VAL N N 119.722 0.079 1 1398 732 150 THR H H 8.428 0.007 1 1399 732 150 THR HA H 3.894 0.012 1 1400 732 150 THR HB H 4.192 0.014 1 1401 732 150 THR HG2 H 1.269 0.01 1 1402 732 150 THR C C 176.739 0 1 1403 732 150 THR CA C 66.451 0.132 1 1404 732 150 THR CB C 68.831 0.151 1 1405 732 150 THR CG2 C 22.049 0.067 1 1406 732 150 THR N N 114.317 0.054 1 1407 733 151 LEU H H 7.567 0.013 1 1408 733 151 LEU HA H 4.093 0.021 1 1409 733 151 LEU HB2 H 1.871 0.011 2 1410 733 151 LEU HB3 H 1.871 0.011 2 1411 733 151 LEU HG H 0.947 0.008 1 1412 733 151 LEU HD1 H 0.923 0.017 1 1413 733 151 LEU HD2 H 0.923 0.017 1 1414 733 151 LEU C C 178.112 0 1 1415 733 151 LEU CA C 58.758 0.068 1 1416 733 151 LEU CB C 41.524 0.12 1 1417 733 151 LEU CG C 25 0.115 1 1418 733 151 LEU CD1 C 25.232 0.048 1 1419 733 151 LEU CD2 C 25.232 0.048 1 1420 733 151 LEU N N 123.366 0.03 1 1421 734 152 LEU H H 7.967 0.011 1 1422 734 152 LEU HA H 3.803 0.014 1 1423 734 152 LEU HB2 H 1.765 0.015 2 1424 734 152 LEU HB3 H 1.479 0.007 2 1425 734 152 LEU HG H 1.586 0.025 1 1426 734 152 LEU HD1 H 0.689 0.005 1 1427 734 152 LEU HD2 H 0.627 0.007 1 1428 734 152 LEU C C 178.433 0 1 1429 734 152 LEU CA C 58.227 0.063 1 1430 734 152 LEU CB C 41.784 0.131 1 1431 734 152 LEU CG C 26.658 0.165 1 1432 734 152 LEU CD1 C 25.099 0.038 1 1433 734 152 LEU CD2 C 26.217 0.035 1 1434 734 152 LEU N N 120.336 0.067 1 1435 735 153 ALA H H 8.816 0.013 1 1436 735 153 ALA HA H 4.127 0.01 1 1437 735 153 ALA HB H 1.611 0.01 1 1438 735 153 ALA C C 181.022 0 1 1439 735 153 ALA CA C 55.241 0.054 1 1440 735 153 ALA CB C 17.931 0.018 1 1441 735 153 ALA N N 121.132 0.044 1 1442 736 154 ARG H H 8.385 0.013 1 1443 736 154 ARG HA H 4.205 0.012 1 1444 736 154 ARG HB2 H 2.28 0.007 2 1445 736 154 ARG HB3 H 2.28 0.007 2 1446 736 154 ARG C C 179.75 0 1 1447 736 154 ARG CA C 59.551 0.116 1 1448 736 154 ARG CB C 29.593 0.129 1 1449 736 154 ARG N N 120.552 0.043 1 1450 737 155 ILE H H 8.439 0.01 1 1451 737 155 ILE HA H 3.801 0.022 1 1452 737 155 ILE HB H 2.082 0.008 1 1453 737 155 ILE HG12 H 1.58 0.016 2 1454 737 155 ILE HG13 H 1.503 0.006 2 1455 737 155 ILE HG2 H 0.77 0.005 1 1456 737 155 ILE HD1 H 0.736 0.01 1 1457 737 155 ILE C C 178.661 0.011 1 1458 737 155 ILE CA C 63.757 0.056 1 1459 737 155 ILE CB C 35.727 0.075 1 1460 737 155 ILE CG1 C 28.25 0.13 1 1461 737 155 ILE CG2 C 17.944 0.044 1 1462 737 155 ILE CD1 C 10.948 0.032 1 1463 737 155 ILE N N 122.34 0.013 1 1464 738 156 GLY H H 9.072 0.016 1 1465 738 156 GLY HA2 H 3.685 0.02 2 1466 738 156 GLY HA3 H 3.685 0.02 2 1467 738 156 GLY C C 175.151 0 1 1468 738 156 GLY CA C 48.2 0.088 1 1469 738 156 GLY N N 109.331 0.043 1 1470 739 157 ASN H H 8.052 0.011 1 1471 739 157 ASN HA H 4.931 0.023 1 1472 739 157 ASN HB2 H 3.057 0.013 2 1473 739 157 ASN HB3 H 3.057 0.013 2 1474 739 157 ASN HD21 H 7.684 0.001 2 1475 739 157 ASN HD22 H 6.991 0.001 2 1476 739 157 ASN C C 178.056 0 1 1477 739 157 ASN CA C 56.42 0.073 1 1478 739 157 ASN CB C 38.966 0.092 1 1479 739 157 ASN CG C 175.761 0.009 1 1480 739 157 ASN N N 119.956 0.048 1 1481 739 157 ASN ND2 N 112.806 0.016 1 1482 740 158 GLN H H 8.314 0.016 1 1483 740 158 GLN HA H 4.025 0.009 1 1484 740 158 GLN HB2 H 2.252 0.018 2 1485 740 158 GLN HB3 H 2.252 0.018 2 1486 740 158 GLN HG2 H 2.511 0.017 2 1487 740 158 GLN HG3 H 2.511 0.017 2 1488 740 158 GLN C C 179.188 0 1 1489 740 158 GLN CA C 59.076 0.051 1 1490 740 158 GLN CB C 28.611 0.076 1 1491 740 158 GLN CG C 33.955 0.083 1 1492 740 158 GLN N N 120.851 0.043 1 1493 741 159 LEU H H 8.9 0.011 1 1494 741 159 LEU HA H 4.029 0.018 1 1495 741 159 LEU HB2 H 1.824 0.016 2 1496 741 159 LEU HB3 H 1.58 0.011 2 1497 741 159 LEU HG H 1.646 0.022 1 1498 741 159 LEU HD1 H 0.79 0.008 1 1499 741 159 LEU HD2 H 0.816 0.01 1 1500 741 159 LEU C C 178.068 0 1 1501 741 159 LEU CA C 57.803 0.056 1 1502 741 159 LEU CB C 41.415 0.097 1 1503 741 159 LEU CG C 26.451 0.082 1 1504 741 159 LEU CD1 C 24.694 0.07 1 1505 741 159 LEU CD2 C 24.276 0.071 1 1506 741 159 LEU N N 121.882 0.024 1 1507 742 160 GLY H H 8.044 0.011 1 1508 742 160 GLY HA2 H 4.354 0.011 2 1509 742 160 GLY HA3 H 3.347 0.018 2 1510 742 160 GLY C C 176.438 0 1 1511 742 160 GLY CA C 47.86 0.043 1 1512 742 160 GLY N N 106.272 0.042 1 1513 743 161 LEU H H 7.906 0.015 1 1514 743 161 LEU HA H 4.214 0.013 1 1515 743 161 LEU HB2 H 1.881 0.011 2 1516 743 161 LEU HB3 H 1.583 0.01 2 1517 743 161 LEU HG H 1.85 0.024 1 1518 743 161 LEU HD1 H 0.935 0.009 1 1519 743 161 LEU HD2 H 0.935 0.009 1 1520 743 161 LEU C C 179.993 0 1 1521 743 161 LEU CA C 57.896 0.043 1 1522 743 161 LEU CB C 41.847 0.108 1 1523 743 161 LEU CG C 26.766 0 1 1524 743 161 LEU CD1 C 23.572 0.038 1 1525 743 161 LEU CD2 C 23.572 0.038 1 1526 743 161 LEU N N 121.195 0.064 1 1527 744 162 ALA H H 7.873 0.012 1 1528 744 162 ALA HA H 4.132 0.007 1 1529 744 162 ALA HB H 1.452 0.013 1 1530 744 162 ALA C C 180.637 0 1 1531 744 162 ALA CA C 54.73 0.061 1 1532 744 162 ALA CB C 17.768 0.031 1 1533 744 162 ALA N N 122.378 0.041 1 1534 745 163 LEU H H 8.001 0.016 1 1535 745 163 LEU HA H 3.833 0.018 1 1536 745 163 LEU HB2 H 1.667 0.013 2 1537 745 163 LEU HB3 H 0.92 0.01 2 1538 745 163 LEU HG H 1.358 0.017 1 1539 745 163 LEU HD1 H -0.639 0.007 1 1540 745 163 LEU HD2 H 0.307 0.01 1 1541 745 163 LEU C C 178.981 0 1 1542 745 163 LEU CA C 57.138 0.091 1 1543 745 163 LEU CB C 41.87 0.057 1 1544 745 163 LEU CG C 26.068 0.068 1 1545 745 163 LEU CD1 C 23.232 0.045 1 1546 745 163 LEU CD2 C 22.262 0.043 1 1547 745 163 LEU N N 118.602 0.048 1 1548 746 164 GLN H H 7.908 0.005 1 1549 746 164 GLN HA H 4.155 0.003 1 1550 746 164 GLN HB2 H 2.279 0.016 2 1551 746 164 GLN HB3 H 2.279 0.016 2 1552 746 164 GLN HG2 H 2.496 0.007 2 1553 746 164 GLN HG3 H 2.496 0.007 2 1554 746 164 GLN HE21 H 7.512 0.008 2 1555 746 164 GLN HE22 H 6.906 0.007 2 1556 746 164 GLN C C 177.179 0 1 1557 746 164 GLN CA C 58.093 0.069 1 1558 746 164 GLN CB C 29.513 0.049 1 1559 746 164 GLN CG C 34.085 0.092 1 1560 746 164 GLN CD C 179.974 0.146 1 1561 746 164 GLN N N 118.565 0.032 1 1562 746 164 GLN NE2 N 111.459 0.102 1 1563 747 165 GLN H H 7.935 0.009 1 1564 747 165 GLN HA H 4.302 0.008 1 1565 747 165 GLN HB2 H 2.191 0.021 2 1566 747 165 GLN HB3 H 2.191 0.021 2 1567 747 165 GLN HG2 H 2.479 0.009 2 1568 747 165 GLN HG3 H 2.479 0.009 2 1569 747 165 GLN C C 176.919 0 1 1570 747 165 GLN CA C 56.814 0.092 1 1571 747 165 GLN CB C 29.002 0 1 1572 747 165 GLN CG C 33.94 0 1 1573 747 165 GLN N N 117.762 0.079 1 1574 748 166 THR H H 7.881 0.011 1 1575 748 166 THR HA H 4.277 0.011 1 1576 748 166 THR HB H 4.204 0.018 1 1577 748 166 THR HG2 H 1.197 0.006 1 1578 748 166 THR C C 175.299 0 1 1579 748 166 THR CA C 63.528 0.159 1 1580 748 166 THR CB C 69.91 0.119 1 1581 748 166 THR CG2 C 21.716 0.045 1 1582 748 166 THR N N 113.083 0.047 1 1583 749 167 GLU H H 8.323 0.008 1 1584 749 167 GLU HA H 4.217 0.014 1 1585 749 167 GLU HB2 H 2.036 0.021 2 1586 749 167 GLU HB3 H 2.036 0.021 2 1587 749 167 GLU C C 177.303 0 1 1588 749 167 GLU CA C 57.984 0.089 1 1589 749 167 GLU CB C 29.518 0.114 1 1590 749 167 GLU N N 121.896 0.043 1 1591 750 168 TYR H H 8.036 0.014 1 1592 750 168 TYR HA H 4.474 0.007 1 1593 750 168 TYR HB2 H 3.077 0.011 2 1594 750 168 TYR HB3 H 3.077 0.011 2 1595 750 168 TYR HD1 H 7.124 0.013 3 1596 750 168 TYR HD2 H 7.124 0.013 3 1597 750 168 TYR HE1 H 6.861 0.012 3 1598 750 168 TYR HE2 H 6.861 0.012 3 1599 750 168 TYR C C 176.498 0 1 1600 750 168 TYR CA C 59.249 0.097 1 1601 750 168 TYR CB C 38.605 0.128 1 1602 750 168 TYR CD1 C 133.079 0.09 3 1603 750 168 TYR CD2 C 133.079 0.09 3 1604 750 168 TYR N N 120.07 0.02 1 1605 751 169 LEU H H 7.956 0.009 1 1606 751 169 LEU HA H 4.182 0.009 1 1607 751 169 LEU HB2 H 1.651 0.028 2 1608 751 169 LEU HB3 H 1.651 0.028 2 1609 751 169 LEU HG H 1.609 0.014 1 1610 751 169 LEU HD1 H 0.914 0.006 1 1611 751 169 LEU HD2 H 0.876 0.007 1 1612 751 169 LEU C C 177.908 0 1 1613 751 169 LEU CA C 56.117 0.079 1 1614 751 169 LEU CB C 42.038 0.058 1 1615 751 169 LEU CG C 27.117 0.118 1 1616 751 169 LEU CD1 C 25.136 0.045 1 1617 751 169 LEU CD2 C 23.565 0.032 1 1618 751 169 LEU N N 120.964 0.044 1 1619 752 170 GLN H H 8.08 0.007 1 1620 752 170 GLN HA H 4.235 0.008 1 1621 752 170 GLN HB2 H 2.089 0.014 2 1622 752 170 GLN HB3 H 2.089 0.014 2 1623 752 170 GLN HG2 H 2.417 0.018 2 1624 752 170 GLN HG3 H 2.417 0.018 2 1625 752 170 GLN C C 176.776 0 1 1626 752 170 GLN CA C 56.748 0.023 1 1627 752 170 GLN CB C 29.09 0.053 1 1628 752 170 GLN CG C 33.962 0.046 1 1629 752 170 GLN N N 118.99 0.083 1 1630 753 171 GLN H H 8.166 0.022 1 1631 753 171 GLN HA H 4.298 0.012 1 1632 753 171 GLN HB2 H 2.108 0.02 2 1633 753 171 GLN HB3 H 2.108 0.02 2 1634 753 171 GLN HG2 H 2.392 0.011 2 1635 753 171 GLN HG3 H 2.392 0.011 2 1636 753 171 GLN C C 176.702 0 1 1637 753 171 GLN CA C 56.634 0.122 1 1638 753 171 GLN CB C 29.225 0.042 1 1639 753 171 GLN CG C 33.823 0.031 1 1640 753 171 GLN N N 120.356 0.036 1 1641 754 172 VAL H H 8.087 0.007 1 1642 754 172 VAL HA H 4.053 0.012 1 1643 754 172 VAL HB H 2.054 0.006 1 1644 754 172 VAL HG1 H 0.899 0.008 1 1645 754 172 VAL HG2 H 0.899 0.008 1 1646 754 172 VAL C C 176.648 0 1 1647 754 172 VAL CA C 62.89 0.131 1 1648 754 172 VAL CB C 32.513 0.028 1 1649 754 172 VAL CG1 C 20.957 0.087 1 1650 754 172 VAL CG2 C 20.957 0.087 1 1651 754 172 VAL N N 120.262 0.056 1 1652 755 173 GLN H H 8.375 0.009 1 1653 755 173 GLN HA H 4.289 0.074 1 1654 755 173 GLN HB2 H 2.073 0.017 2 1655 755 173 GLN HB3 H 2.073 0.017 2 1656 755 173 GLN HG2 H 2.403 0.008 2 1657 755 173 GLN HG3 H 2.403 0.008 2 1658 755 173 GLN C C 176.771 0 1 1659 755 173 GLN CA C 56.458 0.074 1 1660 755 173 GLN CB C 29.228 0.044 1 1661 755 173 GLN CG C 33.865 0.011 1 1662 755 173 GLN N N 122.948 0.093 1 1663 756 174 GLY H H 8.376 0.004 1 1664 756 174 GLY HA2 H 3.976 0.005 2 1665 756 174 GLY HA3 H 3.976 0.005 2 1666 756 174 GLY C C 174.267 0 1 1667 756 174 GLY CA C 45.482 0.026 1 1668 756 174 GLY N N 109.71 0 1 1669 757 175 GLN H H 8.218 0.001 1 1670 757 175 GLN HA H 4.387 0.004 1 1671 757 175 GLN HB2 H 2.141 0.013 2 1672 757 175 GLN HB3 H 2.014 0.012 2 1673 757 175 GLN HG2 H 2.375 0.004 2 1674 757 175 GLN HG3 H 2.375 0.004 2 1675 757 175 GLN C C 176.14 0 1 1676 757 175 GLN CA C 55.88 0.047 1 1677 757 175 GLN CB C 29.462 0.075 1 1678 757 175 GLN CG C 33.818 0.002 1 1679 757 175 GLN N N 119.803 0 1 1680 758 176 SER H H 8.358 0.005 1 1681 758 176 SER HA H 4.434 0.004 1 1682 758 176 SER HB2 H 3.878 0.009 2 1683 758 176 SER HB3 H 3.878 0.009 2 1684 758 176 SER C C 174.068 0 1 1685 758 176 SER CA C 58.428 0.018 1 1686 758 176 SER CB C 63.882 0.059 1 1687 758 176 SER N N 116.921 0.045 1 1688 759 177 ALA H H 8.301 0.018 1 1689 759 177 ALA HA H 4.338 0.004 1 1690 759 177 ALA HB H 1.382 0.015 1 1691 759 177 ALA C C 177.313 0.023 1 1692 759 177 ALA CA C 52.485 0.157 1 1693 759 177 ALA CB C 19.342 0.021 1 1694 759 177 ALA N N 125.764 0.009 1 1695 760 178 LYS H H 8.306 0.006 1 1696 760 178 LYS HA H 4.613 0.002 1 1697 760 178 LYS HB2 H 1.838 0 2 1698 760 178 LYS HB3 H 1.733 0 2 1699 760 178 LYS HG2 H 1.476 0.001 2 1700 760 178 LYS HG3 H 1.476 0.001 2 1701 760 178 LYS HD2 H 1.706 0.005 2 1702 760 178 LYS HD3 H 1.706 0.005 2 1703 760 178 LYS HE2 H 3.013 0.002 1 1704 760 178 LYS HE3 H 3.013 0.002 1 1705 760 178 LYS C C 174.58 0 1 1706 760 178 LYS CA C 54.149 0.03 1 1707 760 178 LYS CB C 32.698 0.053 1 1708 760 178 LYS CG C 24.469 0 1 1709 760 178 LYS CD C 29.198 0 1 1710 760 178 LYS CE C 42.229 0 1 1711 760 178 LYS N N 122.17 0.005 1 1712 761 179 PRO HA H 4.443 0.001 1 1713 761 179 PRO HB2 H 2.299 0.002 2 1714 761 179 PRO HB3 H 1.996 0.007 2 1715 761 179 PRO HG2 H 2.055 0 2 1716 761 179 PRO HG3 H 2.055 0 2 1717 761 179 PRO HD2 H 3.799 0.024 2 1718 761 179 PRO HD3 H 3.693 0.014 2 1719 761 179 PRO C C 176.422 0 1 1720 761 179 PRO CA C 63.429 0.007 1 1721 761 179 PRO CB C 32.147 0.021 1 1722 761 179 PRO CG C 32.142 0 1 1723 761 179 PRO CD C 50.697 0.016 1 1724 762 180 GLY H H 8.013 0.007 1 1725 762 180 GLY HA2 H 3.774 0.013 2 1726 762 180 GLY HA3 H 3.774 0.013 2 1727 762 180 GLY C C 179.035 0 1 1728 762 180 GLY CA C 46.136 0.024 1 1729 762 180 GLY N N 115.579 0.041 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N TOCSY' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HNCACO' '3D HBHA(CO)NH' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '2D 1H-13C HSQC' '3D H(CCO)NH' '3D HCA(CO)N' 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 Phycocyanobilin _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 1 800 1 CYC H2C H 2.732 0.006 1 2 800 1 CYC H3C H 3.526 0.007 1 3 800 1 CYC HA H 10.967 0.005 1 4 800 1 CYC HAB1 H 0.85 0.01 2 5 800 1 CYC HAB2 H 2.129 0.012 2 6 800 1 CYC HAC H 3.2 0.01 1 7 800 1 CYC HAD1 H 2.164 0.003 2 8 800 1 CYC HAD2 H 2.822 0.006 2 9 800 1 CYC HB H 11.417 0.019 1 10 800 1 CYC HBA1 H 2 0.05 2 11 800 1 CYC HBA2 H 2.646 0.002 2 12 800 1 CYC HBB1 H 0.321 0.009 1 13 800 1 CYC HBB2 H 0.321 0.009 1 14 800 1 CYC HBB3 H 0.321 0.009 1 15 800 1 CYC HBC1 H 1.885 0.012 1 16 800 1 CYC HBC2 H 1.885 0.012 1 17 800 1 CYC HBC3 H 1.885 0.012 1 18 800 1 CYC HBD1 H 2.146 0.004 2 19 800 1 CYC HBD2 H 2.872 0.017 2 20 800 1 CYC HC H 11.195 0 1 21 800 1 CYC HD H 12.716 0.005 1 22 800 1 CYC HHA H 6.444 0.018 1 23 800 1 CYC HHB H 4.395 0.029 1 24 800 1 CYC HHD H 5.876 0.024 1 25 800 1 CYC HMA1 H 1.932 0.016 1 26 800 1 CYC HMA2 H 1.932 0.016 1 27 800 1 CYC HMA3 H 1.932 0.016 1 28 800 1 CYC HMB1 H -0.101 0.008 1 29 800 1 CYC HMB2 H -0.101 0.008 1 30 800 1 CYC HMB3 H -0.101 0.008 1 31 800 1 CYC HMC1 H 1.477 0.009 1 32 800 1 CYC HMC2 H 1.477 0.009 1 33 800 1 CYC HMC3 H 1.477 0.009 1 34 800 1 CYC HMD1 H 2.181 0.01 1 35 800 1 CYC HMD2 H 2.181 0.01 1 36 800 1 CYC HMD3 H 2.181 0.01 1 37 800 1 CYC C2C C 43.198 0.047 1 38 800 1 CYC C3C C 58.343 0.046 1 39 800 1 CYC CAB C 20.102 0.095 1 40 800 1 CYC CAC C 46.074 0.068 1 41 800 1 CYC CAD C 23.928 0 1 42 800 1 CYC CBA C 42.738 0.025 1 43 800 1 CYC CBB C 15.949 0.021 1 44 800 1 CYC CBC C 27.259 0.143 1 45 800 1 CYC CBD C 43.89 0 1 46 800 1 CYC CHA C 116.71 0.059 1 47 800 1 CYC CHB C 97.629 0.138 1 48 800 1 CYC CHD C 92.293 0.05 1 49 800 1 CYC CMA C 13.197 0.027 1 50 800 1 CYC CMB C 9.417 0.019 1 51 800 1 CYC CMC C 15.461 0.024 1 52 800 1 CYC CMD C 11.704 0.032 1 53 800 1 CYC NA N 153.564 0.083 1 54 800 1 CYC NB N 139.037 0.059 1 55 800 1 CYC NC N 155.948 0 1 56 800 1 CYC ND N 148.864 0 1 stop_ save_