data_18986 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for the C-terminus of the minichromosome maintenance protein MCM from Sulfolobus solfataricus ; _BMRB_accession_number 18986 _BMRB_flat_file_name bmr18986.str _Entry_type original _Submission_date 2013-01-29 _Accession_date 2013-01-29 _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 Wiedemann Christoph . . 2 Ohlenschlager Oliver . . 3 Medagli Barbara . . 4 Onesti Silvia . . 5 Gorlach Matthias . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 531 "13C chemical shifts" 391 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-17 update BMRB 'update entry citation' 2013-09-30 original author 'original release' stop_ 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 for the winged helix domains of two archeal MCM C-termini.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23934138 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wiedemann Christoph . . 2 Ohlenschlager Oliver . . 3 Medagli Barbara . . 4 Onesti Silvia . . 5 Gorlach Matthias . . 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 'C-terminus of the minichromosome maintenance protein MCM' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'C-terminus of the minichromosome maintenance protein MCM' $C-terminus_of_the_minichromosome_maintenance_protein_MCM stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_C-terminus_of_the_minichromosome_maintenance_protein_MCM _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common C-terminus_of_the_minichromosome_maintenance_protein_MCM _Molecular_mass 9674.474 _Mol_thiol_state 'all disulfide' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; GSHMGESGKIDIDTIMTGKP KSAREKMMKIIEIIDSLAVS SECAKVKDILKEAQQVGIEK SNIEKLLTDMRKSGIIYEAK PECYKKV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 600 GLY 2 601 SER 3 602 HIS 4 603 MET 5 604 GLY 6 605 GLU 7 606 SER 8 607 GLY 9 608 LYS 10 609 ILE 11 610 ASP 12 611 ILE 13 612 ASP 14 613 THR 15 614 ILE 16 615 MET 17 616 THR 18 617 GLY 19 618 LYS 20 619 PRO 21 620 LYS 22 621 SER 23 622 ALA 24 623 ARG 25 624 GLU 26 625 LYS 27 626 MET 28 627 MET 29 628 LYS 30 629 ILE 31 630 ILE 32 631 GLU 33 632 ILE 34 633 ILE 35 634 ASP 36 635 SER 37 636 LEU 38 637 ALA 39 638 VAL 40 639 SER 41 640 SER 42 641 GLU 43 642 CYS 44 643 ALA 45 644 LYS 46 645 VAL 47 646 LYS 48 647 ASP 49 648 ILE 50 649 LEU 51 650 LYS 52 651 GLU 53 652 ALA 54 653 GLN 55 654 GLN 56 655 VAL 57 656 GLY 58 657 ILE 59 658 GLU 60 659 LYS 61 660 SER 62 661 ASN 63 662 ILE 64 663 GLU 65 664 LYS 66 665 LEU 67 666 LEU 68 667 THR 69 668 ASP 70 669 MET 71 670 ARG 72 671 LYS 73 672 SER 74 673 GLY 75 674 ILE 76 675 ILE 77 676 TYR 78 677 GLU 79 678 ALA 80 679 LYS 81 680 PRO 82 681 GLU 83 682 CYS 84 683 TYR 85 684 LYS 86 685 LYS 87 686 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2M45 "Nmr Solution Structure Of The C-terminus Of The Minichromosome Maintenance Protein Mcm From Sulfolobus Solfataricus" 100.00 87 100.00 100.00 1.29e-52 PDB 4FDG "Crystal Structure Of An Archaeal Mcm Filament" 94.25 692 100.00 100.00 4.46e-44 EMBL CAB57529 "minichromosome maintenance (MCM) protein [Sulfolobus solfataricus P2]" 94.25 686 100.00 100.00 4.15e-44 GB AAK41071 "Minichromosome maintenance protein MCM [Sulfolobus solfataricus P2]" 94.25 686 100.00 100.00 4.15e-44 GB ACP35470 "MCM family protein [Sulfolobus islandicus L.S.2.15]" 94.25 686 98.78 100.00 7.86e-44 GB ACP38121 "MCM family protein [Sulfolobus islandicus M.14.25]" 94.25 686 98.78 100.00 7.86e-44 GB ACP45628 "MCM family protein [Sulfolobus islandicus Y.G.57.14]" 94.25 686 98.78 100.00 7.47e-44 GB ACP48570 "MCM family protein [Sulfolobus islandicus Y.N.15.51]" 94.25 686 98.78 100.00 7.62e-44 REF WP_009991364 "minichromosome maintenance protein MCM [Sulfolobus solfataricus]" 94.25 686 100.00 100.00 4.15e-44 REF WP_012711366 "MCM family protein [Sulfolobus islandicus]" 94.25 686 98.78 100.00 7.86e-44 REF WP_012713703 "MCM family protein [Sulfolobus islandicus]" 94.25 686 98.78 100.00 7.86e-44 REF WP_012716161 "MCM family protein [Sulfolobus islandicus]" 94.25 686 98.78 100.00 7.47e-44 REF WP_012717457 "MCM family protein [Sulfolobus islandicus]" 94.25 686 98.78 100.00 7.62e-44 SP Q9UXG1 "RecName: Full=Minichromosome maintenance protein MCM" 94.25 686 100.00 100.00 4.15e-44 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $C-terminus_of_the_minichromosome_maintenance_protein_MCM 'Sulfolobus solfataricus' 2287 Archaea . Sulfolobus solfataricus 'ATCC 35092' 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 $C-terminus_of_the_minichromosome_maintenance_protein_MCM 'recombinant technology' . Escherichia coli 'BL21-CodonPlus (DE3) RILP' pET-15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C-terminus_of_the_minichromosome_maintenance_protein_MCM 700 uM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 10 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium azide' 0.05 w/v 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C-terminus_of_the_minichromosome_maintenance_protein_MCM 700 uM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 10 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium azide' 0.05 w/v 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'collection & processing' stop_ _Details . save_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_OPAL _Saveframe_category software _Name OPAL _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _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_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCACO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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' 160 . mM pH 6.2 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' 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 'C-terminus of the minichromosome maintenance protein MCM' _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 1 600 1 GLY HA2 H 3.853 0.020 1 2 600 1 GLY HA3 H 3.853 0.020 1 3 600 1 GLY CA C 43.756 0.300 1 4 601 2 SER HA H 4.475 0.020 1 5 601 2 SER HB2 H 3.790 0.020 1 6 601 2 SER HB3 H 3.790 0.020 1 7 601 2 SER CA C 58.228 0.300 1 8 601 2 SER CB C 63.940 0.300 1 9 602 3 HIS HA H 4.616 0.020 1 10 602 3 HIS HB2 H 3.098 0.020 2 11 602 3 HIS HB3 H 3.064 0.020 2 12 602 3 HIS HD2 H 6.987 0.020 1 13 602 3 HIS HE1 H 7.812 0.020 1 14 602 3 HIS C C 175.040 0.300 1 15 602 3 HIS CA C 56.574 0.300 1 16 602 3 HIS CB C 30.803 0.300 1 17 602 3 HIS CD2 C 119.886 0.300 1 18 602 3 HIS CE1 C 138.450 0.300 1 19 603 4 MET H H 8.394 0.020 1 20 603 4 MET HA H 4.425 0.020 1 21 603 4 MET HB2 H 1.931 0.020 1 22 603 4 MET HB3 H 1.931 0.020 1 23 603 4 MET HG2 H 2.407 0.020 2 24 603 4 MET HG3 H 2.487 0.020 2 25 603 4 MET HE H 2.011 0.020 1 26 603 4 MET C C 176.668 0.300 1 27 603 4 MET CA C 55.828 0.300 1 28 603 4 MET CB C 32.769 0.300 1 29 603 4 MET CG C 31.950 0.300 1 30 603 4 MET CE C 17.511 0.300 1 31 603 4 MET N N 121.862 0.250 1 32 604 5 GLY H H 8.411 0.020 1 33 604 5 GLY HA2 H 3.945 0.020 1 34 604 5 GLY HA3 H 3.945 0.020 1 35 604 5 GLY C C 174.310 0.300 1 36 604 5 GLY CA C 45.337 0.300 1 37 604 5 GLY N N 110.382 0.250 1 38 605 6 GLU H H 8.282 0.020 1 39 605 6 GLU HA H 4.307 0.020 1 40 605 6 GLU HB2 H 2.064 0.020 2 41 605 6 GLU HB3 H 1.926 0.020 2 42 605 6 GLU HG2 H 2.232 0.020 1 43 605 6 GLU HG3 H 2.232 0.020 1 44 605 6 GLU C C 176.940 0.300 1 45 605 6 GLU CA C 56.686 0.300 1 46 605 6 GLU CB C 30.331 0.300 1 47 605 6 GLU CG C 36.298 0.300 1 48 605 6 GLU N N 120.709 0.250 1 49 606 7 SER H H 8.420 0.020 1 50 606 7 SER HA H 4.405 0.020 1 51 606 7 SER HB2 H 3.865 0.020 1 52 606 7 SER HB3 H 3.865 0.020 1 53 606 7 SER C C 175.175 0.300 1 54 606 7 SER CA C 58.748 0.300 1 55 606 7 SER CB C 63.759 0.300 1 56 606 7 SER N N 116.679 0.250 1 57 607 8 GLY H H 8.386 0.020 1 58 607 8 GLY HA2 H 3.925 0.020 1 59 607 8 GLY HA3 H 3.925 0.020 1 60 607 8 GLY C C 173.893 0.300 1 61 607 8 GLY CA C 45.361 0.300 1 62 607 8 GLY N N 110.716 0.250 1 63 608 9 LYS H H 8.008 0.020 1 64 608 9 LYS HA H 4.339 0.020 1 65 608 9 LYS HB2 H 1.707 0.020 2 66 608 9 LYS HB3 H 1.791 0.020 2 67 608 9 LYS HG2 H 1.394 0.020 2 68 608 9 LYS HG3 H 1.329 0.020 2 69 608 9 LYS HD2 H 1.654 0.020 1 70 608 9 LYS HD3 H 1.654 0.020 1 71 608 9 LYS HE2 H 2.905 0.020 1 72 608 9 LYS HE3 H 2.905 0.020 1 73 608 9 LYS C C 176.393 0.300 1 74 608 9 LYS CA C 56.085 0.300 1 75 608 9 LYS CB C 33.251 0.300 1 76 608 9 LYS CG C 24.729 0.300 1 77 608 9 LYS CD C 28.932 0.300 1 78 608 9 LYS CE C 42.065 0.300 1 79 608 9 LYS N N 120.785 0.250 1 80 609 10 ILE H H 8.186 0.020 1 81 609 10 ILE HA H 4.149 0.020 1 82 609 10 ILE HB H 1.813 0.020 1 83 609 10 ILE HG12 H 1.441 0.020 2 84 609 10 ILE HG13 H 1.160 0.020 2 85 609 10 ILE HG2 H 0.844 0.020 1 86 609 10 ILE HD1 H 0.817 0.020 1 87 609 10 ILE C C 175.395 0.300 1 88 609 10 ILE CA C 60.723 0.300 1 89 609 10 ILE CB C 38.924 0.300 1 90 609 10 ILE CG1 C 27.330 0.300 1 91 609 10 ILE CG2 C 17.605 0.300 1 92 609 10 ILE CD1 C 12.979 0.300 1 93 609 10 ILE N N 122.404 0.250 1 94 610 11 ASP H H 8.369 0.020 1 95 610 11 ASP HA H 4.703 0.020 1 96 610 11 ASP HB2 H 2.608 0.020 2 97 610 11 ASP HB3 H 2.788 0.020 2 98 610 11 ASP C C 176.388 0.300 1 99 610 11 ASP CA C 53.422 0.300 1 100 610 11 ASP CB C 41.410 0.300 1 101 610 11 ASP N N 125.357 0.250 1 102 611 12 ILE H H 8.284 0.020 1 103 611 12 ILE HA H 3.909 0.020 1 104 611 12 ILE HB H 1.871 0.020 1 105 611 12 ILE HG12 H 1.212 0.020 2 106 611 12 ILE HG13 H 1.473 0.020 2 107 611 12 ILE HG2 H 0.914 0.020 1 108 611 12 ILE HD1 H 0.856 0.020 1 109 611 12 ILE C C 176.338 0.300 1 110 611 12 ILE CA C 62.760 0.300 1 111 611 12 ILE CB C 38.518 0.300 1 112 611 12 ILE CG1 C 28.271 0.300 1 113 611 12 ILE CG2 C 17.660 0.300 1 114 611 12 ILE CD1 C 13.527 0.300 1 115 611 12 ILE N N 122.494 0.250 1 116 612 13 ASP H H 8.279 0.020 1 117 612 13 ASP HA H 4.434 0.020 1 118 612 13 ASP HB2 H 2.640 0.020 1 119 612 13 ASP HB3 H 2.640 0.020 1 120 612 13 ASP C C 177.849 0.300 1 121 612 13 ASP CA C 56.486 0.300 1 122 612 13 ASP CB C 40.858 0.300 1 123 612 13 ASP N N 121.440 0.250 1 124 613 14 THR H H 7.866 0.020 1 125 613 14 THR HA H 4.106 0.020 1 126 613 14 THR HB H 4.210 0.020 1 127 613 14 THR HG2 H 1.193 0.020 1 128 613 14 THR C C 176.058 0.300 1 129 613 14 THR CA C 64.265 0.300 1 130 613 14 THR CB C 68.987 0.300 1 131 613 14 THR CG2 C 21.778 0.300 1 132 613 14 THR N N 114.422 0.250 1 133 614 15 ILE H H 7.819 0.020 1 134 614 15 ILE HA H 4.029 0.020 1 135 614 15 ILE HB H 1.907 0.020 1 136 614 15 ILE HG12 H 1.544 0.020 2 137 614 15 ILE HG13 H 1.205 0.020 2 138 614 15 ILE HG2 H 0.738 0.020 1 139 614 15 ILE HD1 H 0.824 0.020 1 140 614 15 ILE C C 177.191 0.300 1 141 614 15 ILE CA C 62.893 0.300 1 142 614 15 ILE CB C 38.535 0.300 1 143 614 15 ILE CG1 C 28.174 0.300 1 144 614 15 ILE CG2 C 17.029 0.300 1 145 614 15 ILE CD1 C 13.448 0.300 1 146 614 15 ILE N N 121.654 0.250 1 147 615 16 MET H H 8.188 0.020 1 148 615 16 MET HA H 4.478 0.020 1 149 615 16 MET HB2 H 2.094 0.020 2 150 615 16 MET HB3 H 2.037 0.020 2 151 615 16 MET HG2 H 2.668 0.020 2 152 615 16 MET HG3 H 2.529 0.020 2 153 615 16 MET HE H 2.060 0.020 1 154 615 16 MET C C 176.795 0.300 1 155 615 16 MET CA C 55.484 0.300 1 156 615 16 MET CB C 32.057 0.300 1 157 615 16 MET CG C 32.831 0.300 1 158 615 16 MET CE C 16.705 0.300 1 159 615 16 MET N N 119.713 0.250 1 160 616 17 THR H H 7.722 0.020 1 161 616 17 THR HA H 4.099 0.020 1 162 616 17 THR HB H 4.213 0.020 1 163 616 17 THR HG2 H 1.220 0.020 1 164 616 17 THR C C 175.255 0.300 1 165 616 17 THR CA C 63.832 0.300 1 166 616 17 THR CB C 69.337 0.300 1 167 616 17 THR CG2 C 21.327 0.300 1 168 616 17 THR N N 114.770 0.250 1 169 617 18 GLY H H 8.431 0.020 1 170 617 18 GLY HA2 H 3.965 0.020 1 171 617 18 GLY HA3 H 3.965 0.020 1 172 617 18 GLY C C 174.157 0.300 1 173 617 18 GLY CA C 45.162 0.300 1 174 617 18 GLY N N 111.384 0.250 1 175 618 19 LYS H H 7.821 0.020 1 176 618 19 LYS HA H 4.667 0.020 1 177 618 19 LYS HB2 H 1.807 0.020 2 178 618 19 LYS HB3 H 1.710 0.020 2 179 618 19 LYS HG2 H 1.451 0.020 1 180 618 19 LYS HG3 H 1.451 0.020 1 181 618 19 LYS HD2 H 1.645 0.020 1 182 618 19 LYS HD3 H 1.645 0.020 1 183 618 19 LYS HE2 H 2.979 0.020 1 184 618 19 LYS HE3 H 2.979 0.020 1 185 618 19 LYS CA C 53.548 0.300 1 186 618 19 LYS CB C 32.197 0.300 1 187 618 19 LYS CG C 24.960 0.300 1 188 618 19 LYS CD C 29.002 0.300 1 189 618 19 LYS CE C 41.937 0.300 1 190 618 19 LYS N N 120.996 0.250 1 191 619 20 PRO HA H 4.469 0.020 1 192 619 20 PRO HB2 H 1.900 0.020 2 193 619 20 PRO HB3 H 2.331 0.020 2 194 619 20 PRO HG2 H 2.034 0.020 1 195 619 20 PRO HG3 H 2.034 0.020 1 196 619 20 PRO HD2 H 3.881 0.020 2 197 619 20 PRO HD3 H 3.612 0.020 2 198 619 20 PRO C C 177.173 0.300 1 199 619 20 PRO CA C 62.912 0.300 1 200 619 20 PRO CB C 32.300 0.300 1 201 619 20 PRO CG C 27.805 0.300 1 202 619 20 PRO CD C 50.533 0.300 1 203 620 21 LYS H H 8.728 0.020 1 204 620 21 LYS HA H 4.046 0.020 1 205 620 21 LYS HB2 H 1.853 0.020 1 206 620 21 LYS HB3 H 1.853 0.020 1 207 620 21 LYS HG2 H 1.487 0.020 2 208 620 21 LYS HG3 H 1.412 0.020 2 209 620 21 LYS HD2 H 1.731 0.020 2 210 620 21 LYS HD3 H 1.691 0.020 2 211 620 21 LYS HE2 H 2.978 0.020 2 212 620 21 LYS HE3 H 2.911 0.020 2 213 620 21 LYS C C 177.615 0.300 1 214 620 21 LYS CA C 59.009 0.300 1 215 620 21 LYS CB C 33.174 0.300 1 216 620 21 LYS CG C 24.944 0.300 1 217 620 21 LYS CD C 29.313 0.300 1 218 620 21 LYS CE C 41.922 0.300 1 219 620 21 LYS N N 123.464 0.250 1 220 621 22 SER H H 8.531 0.020 1 221 621 22 SER HA H 4.336 0.020 1 222 621 22 SER HB2 H 3.937 0.020 2 223 621 22 SER HB3 H 4.037 0.020 2 224 621 22 SER C C 175.869 0.300 1 225 621 22 SER CA C 59.411 0.300 1 226 621 22 SER CB C 63.409 0.300 1 227 621 22 SER N N 113.921 0.250 1 228 622 23 ALA H H 7.835 0.020 1 229 622 23 ALA HA H 4.168 0.020 1 230 622 23 ALA HB H 1.486 0.020 1 231 622 23 ALA C C 179.524 0.300 1 232 622 23 ALA CA C 55.088 0.300 1 233 622 23 ALA CB C 18.574 0.300 1 234 622 23 ALA N N 124.177 0.250 1 235 623 24 ARG H H 8.148 0.020 1 236 623 24 ARG HA H 3.950 0.020 1 237 623 24 ARG HB2 H 1.923 0.020 2 238 623 24 ARG HB3 H 1.844 0.020 2 239 623 24 ARG HG2 H 1.651 0.020 2 240 623 24 ARG HG3 H 1.547 0.020 2 241 623 24 ARG HD2 H 3.210 0.020 1 242 623 24 ARG HD3 H 3.210 0.020 1 243 623 24 ARG C C 178.403 0.300 1 244 623 24 ARG CA C 59.883 0.300 1 245 623 24 ARG CB C 30.171 0.300 1 246 623 24 ARG CG C 27.822 0.300 1 247 623 24 ARG CD C 43.497 0.300 1 248 623 24 ARG N N 118.263 0.250 1 249 624 25 GLU H H 8.143 0.020 1 250 624 25 GLU HA H 3.968 0.020 1 251 624 25 GLU HB2 H 2.160 0.020 2 252 624 25 GLU HB3 H 1.987 0.020 2 253 624 25 GLU HG2 H 2.388 0.020 2 254 624 25 GLU HG3 H 2.246 0.020 2 255 624 25 GLU C C 179.924 0.300 1 256 624 25 GLU CA C 59.577 0.300 1 257 624 25 GLU CB C 29.687 0.300 1 258 624 25 GLU CG C 36.955 0.300 1 259 624 25 GLU N N 117.953 0.250 1 260 625 26 LYS H H 7.772 0.020 1 261 625 26 LYS HA H 3.857 0.020 1 262 625 26 LYS HB2 H 1.573 0.020 2 263 625 26 LYS HB3 H 1.954 0.020 2 264 625 26 LYS HG2 H 1.721 0.020 2 265 625 26 LYS HG3 H 1.260 0.020 2 266 625 26 LYS HD2 H 1.595 0.020 2 267 625 26 LYS HD3 H 1.717 0.020 2 268 625 26 LYS HE2 H 2.984 0.020 2 269 625 26 LYS HE3 H 2.905 0.020 2 270 625 26 LYS C C 178.200 0.300 1 271 625 26 LYS CA C 60.207 0.300 1 272 625 26 LYS CB C 33.383 0.300 1 273 625 26 LYS CG C 26.517 0.300 1 274 625 26 LYS CD C 29.148 0.300 1 275 625 26 LYS CE C 41.907 0.300 1 276 625 26 LYS N N 119.222 0.250 1 277 626 27 MET H H 8.367 0.020 1 278 626 27 MET HA H 3.807 0.020 1 279 626 27 MET HB2 H 2.054 0.020 2 280 626 27 MET HB3 H 2.249 0.020 2 281 626 27 MET HG2 H 2.891 0.020 2 282 626 27 MET HG3 H 2.442 0.020 2 283 626 27 MET HE H 1.892 0.020 1 284 626 27 MET C C 177.998 0.300 1 285 626 27 MET CA C 60.502 0.300 1 286 626 27 MET CB C 33.377 0.300 1 287 626 27 MET CG C 34.063 0.300 1 288 626 27 MET CE C 17.572 0.300 1 289 626 27 MET N N 117.883 0.250 1 290 627 28 MET H H 8.197 0.020 1 291 627 28 MET HA H 4.152 0.020 1 292 627 28 MET HB2 H 2.130 0.020 1 293 627 28 MET HB3 H 2.130 0.020 1 294 627 28 MET HG2 H 2.741 0.020 2 295 627 28 MET HG3 H 2.648 0.020 2 296 627 28 MET HE H 2.045 0.020 1 297 627 28 MET C C 179.113 0.300 1 298 627 28 MET CA C 58.079 0.300 1 299 627 28 MET CB C 31.523 0.300 1 300 627 28 MET CG C 32.339 0.300 1 301 627 28 MET CE C 16.930 0.300 1 302 627 28 MET N N 116.185 0.250 1 303 628 29 LYS H H 7.700 0.020 1 304 628 29 LYS HA H 4.200 0.020 1 305 628 29 LYS HB2 H 1.985 0.020 2 306 628 29 LYS HB3 H 1.888 0.020 2 307 628 29 LYS HG2 H 1.459 0.020 2 308 628 29 LYS HG3 H 1.573 0.020 2 309 628 29 LYS HD2 H 1.741 0.020 1 310 628 29 LYS HD3 H 1.741 0.020 1 311 628 29 LYS HE2 H 2.971 0.020 2 312 628 29 LYS HE3 H 2.908 0.020 2 313 628 29 LYS C C 178.605 0.300 1 314 628 29 LYS CA C 57.797 0.300 1 315 628 29 LYS CB C 31.251 0.300 1 316 628 29 LYS CG C 24.708 0.300 1 317 628 29 LYS CD C 27.830 0.300 1 318 628 29 LYS CE C 41.990 0.300 1 319 628 29 LYS N N 119.859 0.250 1 320 629 30 ILE H H 7.970 0.020 1 321 629 30 ILE HA H 3.548 0.020 1 322 629 30 ILE HB H 1.926 0.020 1 323 629 30 ILE HG12 H 0.913 0.020 2 324 629 30 ILE HG13 H 1.650 0.020 2 325 629 30 ILE HG2 H 0.654 0.020 1 326 629 30 ILE HD1 H 0.664 0.020 1 327 629 30 ILE C C 177.611 0.300 1 328 629 30 ILE CA C 64.985 0.300 1 329 629 30 ILE CB C 36.569 0.300 1 330 629 30 ILE CG1 C 29.596 0.300 1 331 629 30 ILE CG2 C 18.059 0.300 1 332 629 30 ILE CD1 C 14.040 0.300 1 333 629 30 ILE N N 119.001 0.250 1 334 630 31 ILE H H 8.213 0.020 1 335 630 31 ILE HA H 3.467 0.020 1 336 630 31 ILE HB H 1.982 0.020 1 337 630 31 ILE HG12 H 0.921 0.020 2 338 630 31 ILE HG13 H 1.636 0.020 2 339 630 31 ILE HG2 H 0.874 0.020 1 340 630 31 ILE HD1 H 0.756 0.020 1 341 630 31 ILE C C 176.595 0.300 1 342 630 31 ILE CA C 65.474 0.300 1 343 630 31 ILE CB C 36.997 0.300 1 344 630 31 ILE CG1 C 29.647 0.300 1 345 630 31 ILE CG2 C 17.865 0.300 1 346 630 31 ILE CD1 C 12.900 0.300 1 347 630 31 ILE N N 120.737 0.250 1 348 631 32 GLU H H 7.742 0.020 1 349 631 32 GLU HA H 4.065 0.020 1 350 631 32 GLU HB2 H 2.205 0.020 2 351 631 32 GLU HB3 H 2.241 0.020 2 352 631 32 GLU HG2 H 2.466 0.020 1 353 631 32 GLU HG3 H 2.466 0.020 1 354 631 32 GLU C C 180.020 0.300 1 355 631 32 GLU CA C 59.700 0.300 1 356 631 32 GLU CB C 29.713 0.300 1 357 631 32 GLU CG C 36.450 0.300 1 358 631 32 GLU N N 119.546 0.250 1 359 632 33 ILE H H 8.013 0.020 1 360 632 33 ILE HA H 3.683 0.020 1 361 632 33 ILE HB H 2.015 0.020 1 362 632 33 ILE HG12 H 1.049 0.020 2 363 632 33 ILE HG13 H 1.870 0.020 2 364 632 33 ILE HG2 H 0.892 0.020 1 365 632 33 ILE HD1 H 0.692 0.020 1 366 632 33 ILE C C 178.174 0.300 1 367 632 33 ILE CA C 65.376 0.300 1 368 632 33 ILE CB C 38.550 0.300 1 369 632 33 ILE CG1 C 29.269 0.300 1 370 632 33 ILE CG2 C 18.476 0.300 1 371 632 33 ILE CD1 C 13.389 0.300 1 372 632 33 ILE N N 121.547 0.250 1 373 633 34 ILE H H 8.594 0.020 1 374 633 34 ILE HA H 3.335 0.020 1 375 633 34 ILE HB H 1.910 0.020 1 376 633 34 ILE HG12 H 1.821 0.020 2 377 633 34 ILE HG13 H 0.673 0.020 2 378 633 34 ILE HG2 H 0.822 0.020 1 379 633 34 ILE HD1 H 0.566 0.020 1 380 633 34 ILE C C 177.278 0.300 1 381 633 34 ILE CA C 66.639 0.300 1 382 633 34 ILE CB C 38.004 0.300 1 383 633 34 ILE CG1 C 30.410 0.300 1 384 633 34 ILE CG2 C 15.797 0.300 1 385 633 34 ILE CD1 C 14.971 0.300 1 386 633 34 ILE N N 121.605 0.250 1 387 634 35 ASP H H 8.724 0.020 1 388 634 35 ASP HA H 4.435 0.020 1 389 634 35 ASP HB2 H 2.747 0.020 2 390 634 35 ASP HB3 H 2.579 0.020 2 391 634 35 ASP C C 179.294 0.300 1 392 634 35 ASP CA C 57.291 0.300 1 393 634 35 ASP CB C 40.634 0.300 1 394 634 35 ASP N N 118.706 0.250 1 395 635 36 SER H H 7.992 0.020 1 396 635 36 SER HA H 4.232 0.020 1 397 635 36 SER HB2 H 3.988 0.020 1 398 635 36 SER HB3 H 3.988 0.020 1 399 635 36 SER C C 177.207 0.300 1 400 635 36 SER CA C 61.260 0.300 1 401 635 36 SER CB C 63.039 0.300 1 402 635 36 SER N N 114.064 0.250 1 403 636 37 LEU H H 8.169 0.020 1 404 636 37 LEU HA H 4.254 0.020 1 405 636 37 LEU HB2 H 1.938 0.020 2 406 636 37 LEU HB3 H 1.555 0.020 2 407 636 37 LEU HG H 1.875 0.020 1 408 636 37 LEU HD1 H 0.930 0.020 2 409 636 37 LEU HD2 H 0.736 0.020 2 410 636 37 LEU C C 178.914 0.300 1 411 636 37 LEU CA C 56.815 0.300 1 412 636 37 LEU CB C 42.426 0.300 1 413 636 37 LEU CG C 27.437 0.300 1 414 636 37 LEU CD1 C 22.481 0.300 2 415 636 37 LEU CD2 C 27.312 0.300 2 416 636 37 LEU N N 122.493 0.250 1 417 637 38 ALA H H 8.482 0.020 1 418 637 38 ALA HA H 4.089 0.020 1 419 637 38 ALA HB H 1.474 0.020 1 420 637 38 ALA C C 177.851 0.300 1 421 637 38 ALA CA C 53.056 0.300 1 422 637 38 ALA CB C 18.208 0.300 1 423 637 38 ALA N N 121.891 0.250 1 424 638 39 VAL H H 7.291 0.020 1 425 638 39 VAL HA H 3.935 0.020 1 426 638 39 VAL HB H 2.159 0.020 1 427 638 39 VAL HG1 H 1.075 0.020 2 428 638 39 VAL HG2 H 0.974 0.020 2 429 638 39 VAL C C 177.432 0.300 1 430 638 39 VAL CA C 64.721 0.300 1 431 638 39 VAL CB C 32.071 0.300 1 432 638 39 VAL CG1 C 21.793 0.300 2 433 638 39 VAL CG2 C 21.100 0.300 2 434 638 39 VAL N N 117.140 0.250 1 435 639 40 SER H H 7.918 0.020 1 436 639 40 SER HA H 4.481 0.020 1 437 639 40 SER HB2 H 3.941 0.020 1 438 639 40 SER HB3 H 3.941 0.020 1 439 639 40 SER C C 174.842 0.300 1 440 639 40 SER CA C 58.722 0.300 1 441 639 40 SER CB C 63.641 0.300 1 442 639 40 SER N N 114.143 0.250 1 443 640 41 SER H H 7.765 0.020 1 444 640 41 SER HA H 4.711 0.020 1 445 640 41 SER HB2 H 3.959 0.020 1 446 640 41 SER HB3 H 3.959 0.020 1 447 640 41 SER C C 173.905 0.300 1 448 640 41 SER CA C 57.729 0.300 1 449 640 41 SER CB C 64.694 0.300 1 450 640 41 SER N N 115.370 0.250 1 451 641 42 GLU H H 8.363 0.020 1 452 641 42 GLU HA H 4.044 0.020 1 453 641 42 GLU HB2 H 2.168 0.020 2 454 641 42 GLU HB3 H 2.081 0.020 2 455 641 42 GLU HG2 H 2.285 0.020 2 456 641 42 GLU HG3 H 2.165 0.020 2 457 641 42 GLU C C 175.887 0.300 1 458 641 42 GLU CA C 59.371 0.300 1 459 641 42 GLU CB C 30.204 0.300 1 460 641 42 GLU CG C 36.556 0.300 1 461 641 42 GLU N N 119.994 0.250 1 462 642 43 CYS H H 7.881 0.020 1 463 642 43 CYS HA H 4.459 0.020 1 464 642 43 CYS HB2 H 2.816 0.020 2 465 642 43 CYS HB3 H 2.955 0.020 2 466 642 43 CYS C C 170.778 0.300 1 467 642 43 CYS CA C 53.666 0.300 1 468 642 43 CYS CB C 44.081 0.300 1 469 642 43 CYS N N 110.257 0.250 1 470 643 44 ALA H H 9.787 0.020 1 471 643 44 ALA HA H 4.638 0.020 1 472 643 44 ALA HB H 1.475 0.020 1 473 643 44 ALA C C 175.237 0.300 1 474 643 44 ALA CA C 50.340 0.300 1 475 643 44 ALA CB C 22.164 0.300 1 476 643 44 ALA N N 123.922 0.250 1 477 644 45 LYS H H 9.809 0.020 1 478 644 45 LYS HA H 4.511 0.020 1 479 644 45 LYS HB2 H 2.037 0.020 2 480 644 45 LYS HB3 H 1.870 0.020 2 481 644 45 LYS HG2 H 1.565 0.020 2 482 644 45 LYS HG3 H 1.405 0.020 2 483 644 45 LYS HD2 H 1.797 0.020 2 484 644 45 LYS HD3 H 1.474 0.020 2 485 644 45 LYS HE2 H 3.065 0.020 2 486 644 45 LYS HE3 H 2.995 0.020 2 487 644 45 LYS C C 179.665 0.300 1 488 644 45 LYS CA C 57.058 0.300 1 489 644 45 LYS CB C 32.662 0.300 1 490 644 45 LYS CG C 24.639 0.300 1 491 644 45 LYS CD C 26.248 0.300 1 492 644 45 LYS CE C 41.810 0.300 1 493 644 45 LYS N N 128.479 0.250 1 494 645 46 VAL H H 8.458 0.020 1 495 645 46 VAL HA H 3.648 0.020 1 496 645 46 VAL HB H 2.211 0.020 1 497 645 46 VAL HG1 H 1.117 0.020 2 498 645 46 VAL HG2 H 0.997 0.020 2 499 645 46 VAL C C 176.716 0.300 1 500 645 46 VAL CA C 67.582 0.300 1 501 645 46 VAL CB C 31.921 0.300 1 502 645 46 VAL CG1 C 23.723 0.300 2 503 645 46 VAL CG2 C 20.811 0.300 2 504 645 46 VAL N N 124.257 0.250 1 505 646 47 LYS H H 8.706 0.020 1 506 646 47 LYS HA H 4.007 0.020 1 507 646 47 LYS HB2 H 1.837 0.020 2 508 646 47 LYS HB3 H 1.735 0.020 2 509 646 47 LYS HG2 H 1.499 0.020 2 510 646 47 LYS HG3 H 1.395 0.020 2 511 646 47 LYS HD2 H 1.743 0.020 2 512 646 47 LYS HD3 H 1.676 0.020 2 513 646 47 LYS HE2 H 2.987 0.020 2 514 646 47 LYS HE3 H 2.907 0.020 2 515 646 47 LYS C C 178.767 0.300 1 516 646 47 LYS CA C 59.965 0.300 1 517 646 47 LYS CB C 32.118 0.300 1 518 646 47 LYS CG C 24.880 0.300 1 519 646 47 LYS CD C 29.286 0.300 1 520 646 47 LYS CE C 41.872 0.300 1 521 646 47 LYS N N 117.598 0.250 1 522 647 48 ASP H H 7.012 0.020 1 523 647 48 ASP HA H 4.618 0.020 1 524 647 48 ASP HB2 H 2.861 0.020 2 525 647 48 ASP HB3 H 2.774 0.020 2 526 647 48 ASP C C 177.931 0.300 1 527 647 48 ASP CA C 57.043 0.300 1 528 647 48 ASP CB C 41.458 0.300 1 529 647 48 ASP N N 119.229 0.250 1 530 648 49 ILE H H 8.152 0.020 1 531 648 49 ILE HA H 3.381 0.020 1 532 648 49 ILE HB H 1.894 0.020 1 533 648 49 ILE HG12 H 1.731 0.020 2 534 648 49 ILE HG13 H 0.531 0.020 2 535 648 49 ILE HG2 H 0.900 0.020 1 536 648 49 ILE HD1 H 0.775 0.020 1 537 648 49 ILE C C 177.963 0.300 1 538 648 49 ILE CA C 65.761 0.300 1 539 648 49 ILE CB C 38.682 0.300 1 540 648 49 ILE CG1 C 28.700 0.300 1 541 648 49 ILE CG2 C 17.930 0.300 1 542 648 49 ILE CD1 C 15.091 0.300 1 543 648 49 ILE N N 121.939 0.250 1 544 649 50 LEU H H 8.638 0.020 1 545 649 50 LEU HA H 3.873 0.020 1 546 649 50 LEU HB2 H 1.853 0.020 2 547 649 50 LEU HB3 H 1.445 0.020 2 548 649 50 LEU HG H 1.776 0.020 1 549 649 50 LEU HD1 H 0.861 0.020 2 550 649 50 LEU HD2 H 0.827 0.020 2 551 649 50 LEU C C 179.159 0.300 1 552 649 50 LEU CA C 58.605 0.300 1 553 649 50 LEU CB C 42.026 0.300 1 554 649 50 LEU CG C 27.587 0.300 1 555 649 50 LEU CD1 C 25.677 0.300 2 556 649 50 LEU CD2 C 24.163 0.300 2 557 649 50 LEU N N 117.310 0.250 1 558 650 51 LYS H H 7.296 0.020 1 559 650 51 LYS HA H 4.046 0.020 1 560 650 51 LYS HB2 H 2.037 0.020 2 561 650 51 LYS HB3 H 1.887 0.020 2 562 650 51 LYS HG2 H 1.565 0.020 2 563 650 51 LYS HG3 H 1.416 0.020 2 564 650 51 LYS HD2 H 1.674 0.020 1 565 650 51 LYS HD3 H 1.674 0.020 1 566 650 51 LYS HE2 H 2.974 0.020 1 567 650 51 LYS HE3 H 2.974 0.020 1 568 650 51 LYS C C 179.521 0.300 1 569 650 51 LYS CA C 59.771 0.300 1 570 650 51 LYS CB C 32.784 0.300 1 571 650 51 LYS CG C 24.590 0.300 1 572 650 51 LYS CD C 29.125 0.300 1 573 650 51 LYS CE C 42.087 0.300 1 574 650 51 LYS N N 118.810 0.250 1 575 651 52 GLU H H 8.036 0.020 1 576 651 52 GLU HA H 4.108 0.020 1 577 651 52 GLU HB2 H 2.077 0.020 2 578 651 52 GLU HB3 H 1.946 0.020 2 579 651 52 GLU HG2 H 2.447 0.020 2 580 651 52 GLU HG3 H 2.320 0.020 2 581 651 52 GLU C C 179.623 0.300 1 582 651 52 GLU CA C 58.530 0.300 1 583 651 52 GLU CB C 30.168 0.300 1 584 651 52 GLU CG C 35.765 0.300 1 585 651 52 GLU N N 117.713 0.250 1 586 652 53 ALA H H 8.973 0.020 1 587 652 53 ALA HA H 3.998 0.020 1 588 652 53 ALA HB H 1.325 0.020 1 589 652 53 ALA C C 179.486 0.300 1 590 652 53 ALA CA C 54.454 0.300 1 591 652 53 ALA CB C 18.036 0.300 1 592 652 53 ALA N N 121.206 0.250 1 593 653 54 GLN H H 8.059 0.020 1 594 653 54 GLN HA H 4.477 0.020 1 595 653 54 GLN HB2 H 2.183 0.020 1 596 653 54 GLN HB3 H 2.183 0.020 1 597 653 54 GLN HG2 H 2.593 0.020 2 598 653 54 GLN HG3 H 2.369 0.020 2 599 653 54 GLN C C 180.108 0.300 1 600 653 54 GLN CA C 58.780 0.300 1 601 653 54 GLN CB C 29.489 0.300 1 602 653 54 GLN CG C 35.485 0.300 1 603 653 54 GLN N N 117.768 0.250 1 604 654 55 GLN H H 7.495 0.020 1 605 654 55 GLN HA H 4.177 0.020 1 606 654 55 GLN HB2 H 2.271 0.020 1 607 654 55 GLN HB3 H 2.271 0.020 1 608 654 55 GLN HG2 H 2.549 0.020 2 609 654 55 GLN HG3 H 2.491 0.020 2 610 654 55 GLN C C 177.554 0.300 1 611 654 55 GLN CA C 58.138 0.300 1 612 654 55 GLN CB C 28.697 0.300 1 613 654 55 GLN CG C 34.226 0.300 1 614 654 55 GLN N N 117.979 0.250 1 615 655 56 VAL H H 7.197 0.020 1 616 655 56 VAL HA H 4.527 0.020 1 617 655 56 VAL HB H 2.508 0.020 1 618 655 56 VAL HG1 H 0.998 0.020 2 619 655 56 VAL HG2 H 0.945 0.020 2 620 655 56 VAL C C 176.089 0.300 1 621 655 56 VAL CA C 60.787 0.300 1 622 655 56 VAL CB C 30.904 0.300 1 623 655 56 VAL CG1 C 19.836 0.300 2 624 655 56 VAL CG2 C 21.467 0.300 2 625 655 56 VAL N N 110.080 0.250 1 626 656 57 GLY H H 7.541 0.020 1 627 656 57 GLY HA2 H 3.710 0.020 2 628 656 57 GLY HA3 H 4.161 0.020 2 629 656 57 GLY C C 174.359 0.300 1 630 656 57 GLY CA C 46.031 0.300 1 631 656 57 GLY N N 107.089 0.250 1 632 657 58 ILE H H 7.633 0.020 1 633 657 58 ILE HA H 4.134 0.020 1 634 657 58 ILE HB H 1.392 0.020 1 635 657 58 ILE HG12 H 1.571 0.020 2 636 657 58 ILE HG13 H 0.760 0.020 2 637 657 58 ILE HG2 H 0.857 0.020 1 638 657 58 ILE HD1 H 0.724 0.020 1 639 657 58 ILE C C 174.605 0.300 1 640 657 58 ILE CA C 60.950 0.300 1 641 657 58 ILE CB C 37.911 0.300 1 642 657 58 ILE CG1 C 27.664 0.300 1 643 657 58 ILE CG2 C 18.632 0.300 1 644 657 58 ILE CD1 C 13.412 0.300 1 645 657 58 ILE N N 121.266 0.250 1 646 658 59 GLU H H 8.690 0.020 1 647 658 59 GLU HA H 4.203 0.020 1 648 658 59 GLU HB2 H 2.197 0.020 2 649 658 59 GLU HB3 H 2.006 0.020 2 650 658 59 GLU HG2 H 2.410 0.020 2 651 658 59 GLU HG3 H 2.373 0.020 2 652 658 59 GLU C C 178.036 0.300 1 653 658 59 GLU CA C 57.080 0.300 1 654 658 59 GLU CB C 30.330 0.300 1 655 658 59 GLU CG C 36.516 0.300 1 656 658 59 GLU N N 127.252 0.250 1 657 659 60 LYS H H 8.706 0.020 1 658 659 60 LYS HA H 3.788 0.020 1 659 659 60 LYS HB2 H 1.882 0.020 2 660 659 60 LYS HB3 H 1.813 0.020 2 661 659 60 LYS HG2 H 1.443 0.020 2 662 659 60 LYS HG3 H 1.340 0.020 2 663 659 60 LYS HD2 H 1.651 0.020 1 664 659 60 LYS HD3 H 1.651 0.020 1 665 659 60 LYS HE2 H 2.909 0.020 1 666 659 60 LYS HE3 H 2.909 0.020 1 667 659 60 LYS C C 177.890 0.300 1 668 659 60 LYS CA C 60.891 0.300 1 669 659 60 LYS CB C 32.837 0.300 1 670 659 60 LYS CG C 24.725 0.300 1 671 659 60 LYS CD C 29.171 0.300 1 672 659 60 LYS CE C 42.098 0.300 1 673 659 60 LYS N N 124.533 0.250 1 674 660 61 SER H H 8.777 0.020 1 675 660 61 SER HA H 4.273 0.020 1 676 660 61 SER HB2 H 3.912 0.020 1 677 660 61 SER HB3 H 3.912 0.020 1 678 660 61 SER C C 176.659 0.300 1 679 660 61 SER CA C 61.070 0.300 1 680 660 61 SER CB C 62.224 0.300 1 681 660 61 SER N N 113.137 0.250 1 682 661 62 ASN H H 7.486 0.020 1 683 661 62 ASN HA H 4.706 0.020 1 684 661 62 ASN HB2 H 2.887 0.020 2 685 661 62 ASN HB3 H 2.815 0.020 2 686 661 62 ASN C C 177.236 0.300 1 687 661 62 ASN CA C 54.768 0.300 1 688 661 62 ASN CB C 39.463 0.300 1 689 661 62 ASN N N 119.986 0.250 1 690 662 63 ILE H H 7.999 0.020 1 691 662 63 ILE HA H 3.446 0.020 1 692 662 63 ILE HB H 1.949 0.020 1 693 662 63 ILE HG12 H 0.723 0.020 2 694 662 63 ILE HG13 H 1.596 0.020 2 695 662 63 ILE HG2 H 0.705 0.020 1 696 662 63 ILE HD1 H 0.771 0.020 1 697 662 63 ILE C C 176.972 0.300 1 698 662 63 ILE CA C 65.326 0.300 1 699 662 63 ILE CB C 37.143 0.300 1 700 662 63 ILE CG1 C 27.661 0.300 1 701 662 63 ILE CG2 C 18.004 0.300 1 702 662 63 ILE CD1 C 15.664 0.300 1 703 662 63 ILE N N 120.639 0.250 1 704 663 64 GLU H H 8.190 0.020 1 705 663 64 GLU HA H 3.790 0.020 1 706 663 64 GLU HB2 H 2.080 0.020 2 707 663 64 GLU HB3 H 1.990 0.020 2 708 663 64 GLU HG2 H 2.374 0.020 2 709 663 64 GLU HG3 H 2.083 0.020 2 710 663 64 GLU C C 179.229 0.300 1 711 663 64 GLU CA C 60.428 0.300 1 712 663 64 GLU CB C 29.475 0.300 1 713 663 64 GLU CG C 37.327 0.300 1 714 663 64 GLU N N 117.706 0.250 1 715 664 65 LYS H H 7.590 0.020 1 716 664 65 LYS HA H 4.053 0.020 1 717 664 65 LYS HB2 H 1.933 0.020 1 718 664 65 LYS HB3 H 1.933 0.020 1 719 664 65 LYS HG2 H 1.538 0.020 2 720 664 65 LYS HG3 H 1.441 0.020 2 721 664 65 LYS HD2 H 1.669 0.020 1 722 664 65 LYS HD3 H 1.669 0.020 1 723 664 65 LYS HE2 H 2.974 0.020 2 724 664 65 LYS HE3 H 2.909 0.020 2 725 664 65 LYS C C 178.661 0.300 1 726 664 65 LYS CA C 59.301 0.300 1 727 664 65 LYS CB C 32.543 0.300 1 728 664 65 LYS CG C 25.125 0.300 1 729 664 65 LYS CD C 29.019 0.300 1 730 664 65 LYS CE C 41.933 0.300 1 731 664 65 LYS N N 119.586 0.250 1 732 665 66 LEU H H 8.075 0.020 1 733 665 66 LEU HA H 4.080 0.020 1 734 665 66 LEU HB2 H 1.807 0.020 2 735 665 66 LEU HB3 H 1.183 0.020 2 736 665 66 LEU HG H 1.804 0.020 1 737 665 66 LEU HD1 H 0.873 0.020 2 738 665 66 LEU HD2 H 0.716 0.020 2 739 665 66 LEU C C 179.420 0.300 1 740 665 66 LEU CA C 58.105 0.300 1 741 665 66 LEU CB C 41.912 0.300 1 742 665 66 LEU CG C 27.156 0.300 1 743 665 66 LEU CD1 C 23.423 0.300 2 744 665 66 LEU CD2 C 26.704 0.300 2 745 665 66 LEU N N 119.756 0.250 1 746 666 67 LEU H H 8.550 0.020 1 747 666 67 LEU HA H 3.764 0.020 1 748 666 67 LEU HB2 H 1.867 0.020 2 749 666 67 LEU HB3 H 0.927 0.020 2 750 666 67 LEU HG H 1.658 0.020 1 751 666 67 LEU HD1 H 0.595 0.020 2 752 666 67 LEU HD2 H 0.253 0.020 2 753 666 67 LEU C C 179.204 0.300 1 754 666 67 LEU CA C 58.378 0.300 1 755 666 67 LEU CB C 41.331 0.300 1 756 666 67 LEU CG C 26.575 0.300 1 757 666 67 LEU CD1 C 26.215 0.300 2 758 666 67 LEU CD2 C 23.167 0.300 2 759 666 67 LEU N N 118.788 0.250 1 760 667 68 THR H H 7.662 0.020 1 761 667 68 THR HA H 3.839 0.020 1 762 667 68 THR HB H 4.367 0.020 1 763 667 68 THR HG2 H 1.257 0.020 1 764 667 68 THR C C 176.460 0.300 1 765 667 68 THR CA C 67.098 0.300 1 766 667 68 THR CB C 68.468 0.300 1 767 667 68 THR CG2 C 21.924 0.300 1 768 667 68 THR N N 115.244 0.250 1 769 668 69 ASP H H 8.291 0.020 1 770 668 69 ASP HA H 4.383 0.020 1 771 668 69 ASP HB2 H 2.767 0.020 2 772 668 69 ASP HB3 H 2.593 0.020 2 773 668 69 ASP C C 179.912 0.300 1 774 668 69 ASP CA C 57.851 0.300 1 775 668 69 ASP CB C 40.606 0.300 1 776 668 69 ASP N N 122.862 0.250 1 777 669 70 MET H H 8.809 0.020 1 778 669 70 MET HA H 3.917 0.020 1 779 669 70 MET HB2 H 2.171 0.020 2 780 669 70 MET HB3 H 1.892 0.020 2 781 669 70 MET HG2 H 2.992 0.020 2 782 669 70 MET HG3 H 2.238 0.020 2 783 669 70 MET HE H 2.023 0.020 1 784 669 70 MET C C 178.134 0.300 1 785 669 70 MET CA C 59.954 0.300 1 786 669 70 MET CB C 34.808 0.300 1 787 669 70 MET CG C 33.652 0.300 1 788 669 70 MET CE C 17.952 0.300 1 789 669 70 MET N N 119.640 0.250 1 790 670 71 ARG H H 8.450 0.020 1 791 670 71 ARG HA H 4.517 0.020 1 792 670 71 ARG HB2 H 2.160 0.020 2 793 670 71 ARG HB3 H 1.905 0.020 2 794 670 71 ARG HG2 H 1.891 0.020 2 795 670 71 ARG HG3 H 1.819 0.020 2 796 670 71 ARG HD2 H 3.488 0.020 2 797 670 71 ARG HD3 H 3.342 0.020 2 798 670 71 ARG C C 180.648 0.300 1 799 670 71 ARG CA C 58.942 0.300 1 800 670 71 ARG CB C 30.024 0.300 1 801 670 71 ARG CG C 27.448 0.300 1 802 670 71 ARG CD C 43.581 0.300 1 803 670 71 ARG N N 122.614 0.250 1 804 671 72 LYS H H 8.609 0.020 1 805 671 72 LYS HA H 4.113 0.020 1 806 671 72 LYS HB2 H 1.995 0.020 1 807 671 72 LYS HB3 H 1.995 0.020 1 808 671 72 LYS HG2 H 1.699 0.020 2 809 671 72 LYS HG3 H 1.511 0.020 2 810 671 72 LYS HD2 H 1.699 0.020 1 811 671 72 LYS HD3 H 1.699 0.020 1 812 671 72 LYS HE2 H 2.951 0.020 1 813 671 72 LYS HE3 H 2.951 0.020 1 814 671 72 LYS C C 178.863 0.300 1 815 671 72 LYS CA C 59.806 0.300 1 816 671 72 LYS CB C 32.224 0.300 1 817 671 72 LYS CG C 25.690 0.300 1 818 671 72 LYS CD C 29.084 0.300 1 819 671 72 LYS CE C 41.787 0.300 1 820 671 72 LYS N N 121.976 0.250 1 821 672 73 SER H H 7.884 0.020 1 822 672 73 SER HA H 4.469 0.020 1 823 672 73 SER HB2 H 4.003 0.020 2 824 672 73 SER HB3 H 3.917 0.020 2 825 672 73 SER C C 174.412 0.300 1 826 672 73 SER CA C 59.510 0.300 1 827 672 73 SER CB C 64.063 0.300 1 828 672 73 SER N N 111.655 0.250 1 829 673 74 GLY H H 7.774 0.020 1 830 673 74 GLY HA2 H 3.939 0.020 2 831 673 74 GLY HA3 H 4.139 0.020 2 832 673 74 GLY C C 174.212 0.300 1 833 673 74 GLY CA C 45.995 0.300 1 834 673 74 GLY N N 108.029 0.250 1 835 674 75 ILE H H 8.026 0.020 1 836 674 75 ILE HA H 4.101 0.020 1 837 674 75 ILE HB H 1.738 0.020 1 838 674 75 ILE HG12 H 1.136 0.020 2 839 674 75 ILE HG13 H 1.523 0.020 2 840 674 75 ILE HG2 H 0.953 0.020 1 841 674 75 ILE HD1 H 0.840 0.020 1 842 674 75 ILE C C 176.700 0.300 1 843 674 75 ILE CA C 62.962 0.300 1 844 674 75 ILE CB C 39.524 0.300 1 845 674 75 ILE CG1 C 28.267 0.300 1 846 674 75 ILE CG2 C 17.959 0.300 1 847 674 75 ILE CD1 C 13.738 0.300 1 848 674 75 ILE N N 116.193 0.250 1 849 675 76 ILE H H 7.120 0.020 1 850 675 76 ILE HA H 5.358 0.020 1 851 675 76 ILE HB H 1.878 0.020 1 852 675 76 ILE HG12 H 1.025 0.020 2 853 675 76 ILE HG13 H 0.627 0.020 2 854 675 76 ILE HG2 H 0.755 0.020 1 855 675 76 ILE HD1 H 0.388 0.020 1 856 675 76 ILE C C 173.517 0.300 1 857 675 76 ILE CA C 58.744 0.300 1 858 675 76 ILE CB C 42.206 0.300 1 859 675 76 ILE CG1 C 24.153 0.300 1 860 675 76 ILE CG2 C 17.246 0.300 1 861 675 76 ILE CD1 C 14.466 0.300 1 862 675 76 ILE N N 108.928 0.250 1 863 676 77 TYR H H 9.380 0.020 1 864 676 77 TYR HA H 4.995 0.020 1 865 676 77 TYR HB2 H 3.010 0.020 2 866 676 77 TYR HB3 H 2.814 0.020 2 867 676 77 TYR HD1 H 6.843 0.020 1 868 676 77 TYR HD2 H 6.843 0.020 1 869 676 77 TYR HE1 H 6.686 0.020 1 870 676 77 TYR HE2 H 6.686 0.020 1 871 676 77 TYR C C 172.740 0.300 1 872 676 77 TYR CA C 55.613 0.300 1 873 676 77 TYR CB C 41.236 0.300 1 874 676 77 TYR CD1 C 133.790 0.300 1 875 676 77 TYR CD2 C 133.790 0.300 1 876 676 77 TYR CE1 C 117.747 0.300 1 877 676 77 TYR CE2 C 117.747 0.300 1 878 676 77 TYR N N 118.062 0.250 1 879 677 78 GLU H H 8.951 0.020 1 880 677 78 GLU HA H 3.826 0.020 1 881 677 78 GLU HB2 H 1.998 0.020 2 882 677 78 GLU HB3 H 1.522 0.020 2 883 677 78 GLU HG2 H 1.622 0.020 2 884 677 78 GLU HG3 H 1.520 0.020 2 885 677 78 GLU C C 174.866 0.300 1 886 677 78 GLU CA C 55.196 0.300 1 887 677 78 GLU CB C 29.332 0.300 1 888 677 78 GLU CG C 38.126 0.300 1 889 677 78 GLU N N 123.578 0.250 1 890 678 79 ALA H H 7.912 0.020 1 891 678 79 ALA HA H 4.041 0.020 1 892 678 79 ALA HB H 1.137 0.020 1 893 678 79 ALA C C 177.939 0.300 1 894 678 79 ALA CA C 54.321 0.300 1 895 678 79 ALA CB C 19.319 0.300 1 896 678 79 ALA N N 133.220 0.250 1 897 679 80 LYS H H 8.215 0.020 1 898 679 80 LYS HA H 4.435 0.020 1 899 679 80 LYS HB2 H 1.913 0.020 2 900 679 80 LYS HB3 H 1.356 0.020 2 901 679 80 LYS HG2 H 1.415 0.020 2 902 679 80 LYS HG3 H 1.319 0.020 2 903 679 80 LYS HD2 H 1.575 0.020 1 904 679 80 LYS HD3 H 1.575 0.020 1 905 679 80 LYS HE2 H 2.914 0.020 1 906 679 80 LYS HE3 H 2.914 0.020 1 907 679 80 LYS CA C 53.736 0.300 1 908 679 80 LYS CB C 33.715 0.300 1 909 679 80 LYS CG C 25.294 0.300 1 910 679 80 LYS CD C 29.275 0.300 1 911 679 80 LYS CE C 41.991 0.300 1 912 679 80 LYS N N 115.687 0.250 1 913 680 81 PRO HA H 4.019 0.020 1 914 680 81 PRO HB2 H 2.205 0.020 2 915 680 81 PRO HB3 H 1.751 0.020 2 916 680 81 PRO HG2 H 2.076 0.020 2 917 680 81 PRO HG3 H 1.872 0.020 2 918 680 81 PRO HD2 H 3.641 0.020 2 919 680 81 PRO HD3 H 3.440 0.020 2 920 680 81 PRO C C 177.224 0.300 1 921 680 81 PRO CA C 65.238 0.300 1 922 680 81 PRO CB C 31.035 0.300 1 923 680 81 PRO CG C 28.070 0.300 1 924 680 81 PRO CD C 49.560 0.300 1 925 681 82 GLU H H 10.003 0.020 1 926 681 82 GLU HA H 3.438 0.020 1 927 681 82 GLU HB2 H 2.224 0.020 2 928 681 82 GLU HB3 H 2.146 0.020 2 929 681 82 GLU HG2 H 2.160 0.020 2 930 681 82 GLU HG3 H 2.115 0.020 2 931 681 82 GLU C C 175.610 0.300 1 932 681 82 GLU CA C 57.201 0.300 1 933 681 82 GLU CB C 27.509 0.300 1 934 681 82 GLU CG C 37.120 0.300 1 935 681 82 GLU N N 118.851 0.250 1 936 682 83 CYS H H 7.860 0.020 1 937 682 83 CYS HA H 5.027 0.020 1 938 682 83 CYS HB2 H 2.830 0.020 2 939 682 83 CYS HB3 H 2.715 0.020 2 940 682 83 CYS C C 174.625 0.300 1 941 682 83 CYS CA C 56.964 0.300 1 942 682 83 CYS CB C 48.015 0.300 1 943 682 83 CYS N N 120.934 0.250 1 944 683 84 TYR H H 9.297 0.020 1 945 683 84 TYR HA H 5.224 0.020 1 946 683 84 TYR HB2 H 2.734 0.020 2 947 683 84 TYR HB3 H 2.628 0.020 2 948 683 84 TYR HD1 H 6.713 0.020 1 949 683 84 TYR HD2 H 6.713 0.020 1 950 683 84 TYR HE1 H 6.466 0.020 1 951 683 84 TYR HE2 H 6.466 0.020 1 952 683 84 TYR C C 175.728 0.300 1 953 683 84 TYR CA C 59.288 0.300 1 954 683 84 TYR CB C 43.672 0.300 1 955 683 84 TYR CD1 C 132.580 0.300 1 956 683 84 TYR CD2 C 132.580 0.300 1 957 683 84 TYR CE1 C 117.333 0.300 1 958 683 84 TYR CE2 C 117.333 0.300 1 959 683 84 TYR N N 126.183 0.250 1 960 684 85 LYS H H 8.630 0.020 1 961 684 85 LYS HA H 4.437 0.020 1 962 684 85 LYS HB2 H 1.701 0.020 2 963 684 85 LYS HB3 H 1.107 0.020 2 964 684 85 LYS HG2 H 1.469 0.020 2 965 684 85 LYS HG3 H 1.269 0.020 2 966 684 85 LYS HD2 H 1.722 0.020 1 967 684 85 LYS HD3 H 1.722 0.020 1 968 684 85 LYS HE2 H 3.069 0.020 2 969 684 85 LYS HE3 H 3.004 0.020 2 970 684 85 LYS C C 174.348 0.300 1 971 684 85 LYS CA C 55.023 0.300 1 972 684 85 LYS CB C 37.397 0.300 1 973 684 85 LYS CG C 25.613 0.300 1 974 684 85 LYS CD C 29.376 0.300 1 975 684 85 LYS CE C 41.575 0.300 1 976 684 85 LYS N N 118.604 0.250 1 977 685 86 LYS H H 8.969 0.020 1 978 685 86 LYS HA H 4.644 0.020 1 979 685 86 LYS HB2 H 1.920 0.020 2 980 685 86 LYS HB3 H 1.721 0.020 2 981 685 86 LYS HG2 H 1.677 0.020 2 982 685 86 LYS HG3 H 1.531 0.020 2 983 685 86 LYS HD2 H 1.756 0.020 2 984 685 86 LYS HD3 H 1.693 0.020 2 985 685 86 LYS HE2 H 3.013 0.020 2 986 685 86 LYS HE3 H 2.926 0.020 2 987 685 86 LYS C C 176.057 0.300 1 988 685 86 LYS CA C 56.973 0.300 1 989 685 86 LYS CB C 33.647 0.300 1 990 685 86 LYS CG C 24.738 0.300 1 991 685 86 LYS CD C 29.469 0.300 1 992 685 86 LYS CE C 41.320 0.300 1 993 685 86 LYS N N 122.869 0.250 1 994 686 87 VAL H H 7.687 0.020 1 995 686 87 VAL HA H 3.773 0.020 1 996 686 87 VAL HB H 1.888 0.020 1 997 686 87 VAL HG1 H 0.892 0.020 2 998 686 87 VAL HG2 H 0.804 0.020 2 999 686 87 VAL C C 181.323 0.300 1 1000 686 87 VAL CA C 66.279 0.300 1 1001 686 87 VAL CB C 32.073 0.300 1 1002 686 87 VAL CG1 C 21.595 0.300 2 1003 686 87 VAL CG2 C 22.517 0.300 2 1004 686 87 VAL N N 129.560 0.250 1 stop_ save_