data_19187 ####################### # 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 Methanothermobacter thermautotrophicus ; _BMRB_accession_number 19187 _BMRB_flat_file_name bmr19187.str _Entry_type original _Submission_date 2013-04-24 _Accession_date 2013-04-24 _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" 539 "13C chemical shifts" 405 "15N chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-05 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 'Methanothermobacter thermautotrophicus MCM C-terminus' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Methanothermobacter thermautotrophicus MCM C-terminus' $C-terminus_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_MCM _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common C-terminus_MCM _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 88 _Mol_residue_sequence ; GAMGETGKIDIDKVEGRTPK SERDKFRLLLELIKEYEDDY GGRAPTNILITEMMDRYNVS EEKVEELIRILKDKGAIFEP ARGYLKIV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 579 GLY 2 580 ALA 3 581 MET 4 582 GLY 5 583 GLU 6 584 THR 7 585 GLY 8 586 LYS 9 587 ILE 10 588 ASP 11 589 ILE 12 590 ASP 13 591 LYS 14 592 VAL 15 593 GLU 16 594 GLY 17 595 ARG 18 596 THR 19 597 PRO 20 598 LYS 21 599 SER 22 600 GLU 23 601 ARG 24 602 ASP 25 603 LYS 26 604 PHE 27 605 ARG 28 606 LEU 29 607 LEU 30 608 LEU 31 609 GLU 32 610 LEU 33 611 ILE 34 612 LYS 35 613 GLU 36 614 TYR 37 615 GLU 38 616 ASP 39 617 ASP 40 618 TYR 41 619 GLY 42 620 GLY 43 621 ARG 44 622 ALA 45 623 PRO 46 624 THR 47 625 ASN 48 626 ILE 49 627 LEU 50 628 ILE 51 629 THR 52 630 GLU 53 631 MET 54 632 MET 55 633 ASP 56 634 ARG 57 635 TYR 58 636 ASN 59 637 VAL 60 638 SER 61 639 GLU 62 640 GLU 63 641 LYS 64 642 VAL 65 643 GLU 66 644 GLU 67 645 LEU 68 646 ILE 69 647 ARG 70 648 ILE 71 649 LEU 72 650 LYS 73 651 ASP 74 652 LYS 75 653 GLY 76 654 ALA 77 655 ILE 78 656 PHE 79 657 GLU 80 658 PRO 81 659 ALA 82 660 ARG 83 661 GLY 84 662 TYR 85 663 LEU 86 664 LYS 87 665 ILE 88 666 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 2MA3 "Nmr Solution Structure Of The C-terminus Of The Minichromosome Maintenance Protein Mcm From Methanothermobacter Thermautotrophi" 100.00 88 100.00 100.00 2.34e-53 GB AAB86236 "DNA replication initiator (Cdc21/Cdc54) [Methanothermobacter thermautotrophicus str. Delta H]" 95.45 666 100.00 100.00 1.67e-46 REF WP_048061327 "ATPase AAA [Methanothermobacter thermautotrophicus]" 95.45 665 100.00 100.00 1.49e-46 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_MCM 'Methanothermobacter thermautotrophicus' 145262 Archaea . Methanothermobacter thermautotrophicus 'ATCC 29096' 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_MCM 'recombinant technology' . Escherichia coli 'BL21-CodonPlus (DE3)-RILP' 'pPROEX HTa' 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_MCM 1 mM '[U-13C; U-15N]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' H20 90 % 'natural abundance' D2O 10 % '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_MCM 1 mM '[U-13C; U-15N]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 750 _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_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _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_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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 273 . 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' '2D 1H-13C HSQC' 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 'Methanothermobacter thermautotrophicus MCM C-terminus' _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 1 580 2 ALA HA H 4.373 0.020 1 2 580 2 ALA HB H 1.395 0.020 1 3 580 2 ALA CA C 52.465 0.300 1 4 580 2 ALA CB C 19.330 0.300 1 5 581 3 MET H H 8.515 0.020 1 6 581 3 MET HA H 4.476 0.020 1 7 581 3 MET HB2 H 2.113 0.020 2 8 581 3 MET HB3 H 2.037 0.020 2 9 581 3 MET HG2 H 2.628 0.020 2 10 581 3 MET HG3 H 2.569 0.020 2 11 581 3 MET HE H 2.102 0.020 1 12 581 3 MET C C 176.929 0.300 1 13 581 3 MET CA C 55.587 0.300 1 14 581 3 MET CB C 32.650 0.300 1 15 581 3 MET CG C 32.011 0.300 1 16 581 3 MET CE C 16.882 0.300 1 17 581 3 MET N N 119.702 0.250 1 18 582 4 GLY H H 8.372 0.020 1 19 582 4 GLY HA2 H 3.972 0.020 2 20 582 4 GLY HA3 H 3.971 0.020 2 21 582 4 GLY C C 174.358 0.300 1 22 582 4 GLY CA C 45.171 0.300 1 23 582 4 GLY N N 110.162 0.250 1 24 583 5 GLU H H 8.303 0.020 1 25 583 5 GLU HA H 4.372 0.020 1 26 583 5 GLU HB2 H 2.090 0.020 2 27 583 5 GLU HB3 H 1.964 0.020 2 28 583 5 GLU HG2 H 2.263 0.020 2 29 583 5 GLU HG3 H 2.263 0.020 2 30 583 5 GLU C C 177.188 0.300 1 31 583 5 GLU CA C 56.528 0.300 1 32 583 5 GLU CB C 30.227 0.300 1 33 583 5 GLU CG C 36.270 0.300 1 34 583 5 GLU N N 120.804 0.250 1 35 584 6 THR H H 8.251 0.020 1 36 584 6 THR HA H 4.335 0.020 1 37 584 6 THR HB H 4.253 0.020 1 38 584 6 THR HG2 H 1.223 0.020 1 39 584 6 THR C C 175.397 0.300 1 40 584 6 THR CA C 62.091 0.300 1 41 584 6 THR CB C 69.658 0.300 1 42 584 6 THR CG2 C 21.469 0.300 1 43 584 6 THR N N 114.703 0.250 1 44 585 7 GLY H H 8.423 0.020 1 45 585 7 GLY HA2 H 3.954 0.020 1 46 585 7 GLY HA3 H 3.954 0.020 1 47 585 7 GLY C C 174.002 0.300 1 48 585 7 GLY CA C 45.296 0.300 1 49 585 7 GLY N N 111.226 0.250 1 50 586 8 LYS H H 8.051 0.020 1 51 586 8 LYS HA H 4.354 0.020 1 52 586 8 LYS HB2 H 1.810 0.020 2 53 586 8 LYS HB3 H 1.723 0.020 2 54 586 8 LYS HG2 H 1.414 0.020 2 55 586 8 LYS HG3 H 1.357 0.020 2 56 586 8 LYS HD2 H 1.687 0.020 1 57 586 8 LYS HD3 H 1.687 0.020 1 58 586 8 LYS HE2 H 2.994 0.020 1 59 586 8 LYS HE3 H 2.994 0.020 1 60 586 8 LYS C C 176.541 0.300 1 61 586 8 LYS CA C 56.030 0.300 1 62 586 8 LYS CB C 33.109 0.300 1 63 586 8 LYS CG C 24.589 0.300 1 64 586 8 LYS CD C 29.008 0.300 1 65 586 8 LYS CE C 41.894 0.300 1 66 586 8 LYS N N 120.878 0.250 1 67 587 9 ILE H H 8.150 0.020 1 68 587 9 ILE HA H 4.172 0.020 1 69 587 9 ILE HB H 1.833 0.020 1 70 587 9 ILE HG12 H 1.448 0.020 2 71 587 9 ILE HG13 H 1.164 0.020 2 72 587 9 ILE HG2 H 0.873 0.020 1 73 587 9 ILE HD1 H 0.839 0.020 1 74 587 9 ILE C C 175.807 0.300 1 75 587 9 ILE CA C 60.821 0.300 1 76 587 9 ILE CB C 38.945 0.300 1 77 587 9 ILE CG1 C 27.235 0.300 1 78 587 9 ILE CG2 C 17.530 0.300 1 79 587 9 ILE CD1 C 12.964 0.300 1 80 587 9 ILE N N 122.189 0.250 1 81 588 10 ASP H H 8.386 0.020 1 82 588 10 ASP HA H 4.660 0.020 1 83 588 10 ASP HB2 H 2.728 0.020 2 84 588 10 ASP HB3 H 2.555 0.020 2 85 588 10 ASP C C 176.491 0.300 1 86 588 10 ASP CA C 53.935 0.300 1 87 588 10 ASP CB C 41.149 0.300 1 88 588 10 ASP N N 124.915 0.250 1 89 589 11 ILE H H 8.058 0.020 1 90 589 11 ILE HA H 4.096 0.020 1 91 589 11 ILE HB H 1.890 0.020 1 92 589 11 ILE HG12 H 1.442 0.020 2 93 589 11 ILE HG13 H 1.197 0.020 2 94 589 11 ILE HG2 H 0.913 0.020 1 95 589 11 ILE HD1 H 0.861 0.020 1 96 589 11 ILE C C 176.190 0.300 1 97 589 11 ILE CA C 61.594 0.300 1 98 589 11 ILE CB C 38.788 0.300 1 99 589 11 ILE CG1 C 27.300 0.300 1 100 589 11 ILE CG2 C 17.711 0.300 1 101 589 11 ILE CD1 C 13.309 0.300 1 102 589 11 ILE N N 121.024 0.250 1 103 590 12 ASP H H 8.309 0.020 1 104 590 12 ASP HA H 4.558 0.020 1 105 590 12 ASP HB2 H 2.669 0.020 2 106 590 12 ASP HB3 H 2.632 0.020 2 107 590 12 ASP C C 176.573 0.300 1 108 590 12 ASP CA C 54.869 0.300 1 109 590 12 ASP CB C 41.034 0.300 1 110 590 12 ASP N N 122.491 0.250 1 111 591 13 LYS H H 7.975 0.020 1 112 591 13 LYS HA H 4.301 0.020 1 113 591 13 LYS HB2 H 1.867 0.020 2 114 591 13 LYS HB3 H 1.772 0.020 2 115 591 13 LYS HG2 H 1.446 0.020 2 116 591 13 LYS HG3 H 1.367 0.020 2 117 591 13 LYS HD2 H 1.673 0.020 1 118 591 13 LYS HD3 H 1.673 0.020 1 119 591 13 LYS HE2 H 2.999 0.020 1 120 591 13 LYS HE3 H 2.999 0.020 1 121 591 13 LYS C C 176.915 0.300 1 122 591 13 LYS CA C 56.361 0.300 1 123 591 13 LYS CB C 32.851 0.300 1 124 591 13 LYS CG C 24.731 0.300 1 125 591 13 LYS CD C 28.963 0.300 1 126 591 13 LYS CE C 42.044 0.300 1 127 591 13 LYS N N 120.852 0.250 1 128 592 14 VAL H H 8.018 0.020 1 129 592 14 VAL HA H 4.023 0.020 1 130 592 14 VAL HB H 2.080 0.020 1 131 592 14 VAL HG1 H 0.942 0.020 2 132 592 14 VAL HG2 H 0.920 0.020 2 133 592 14 VAL C C 176.655 0.300 1 134 592 14 VAL CA C 62.836 0.300 1 135 592 14 VAL CB C 32.597 0.300 1 136 592 14 VAL CG1 C 20.911 0.300 2 137 592 14 VAL CG2 C 21.194 0.300 2 138 592 14 VAL N N 121.072 0.250 1 139 593 15 GLU H H 8.492 0.020 1 140 593 15 GLU HA H 4.263 0.020 1 141 593 15 GLU HB2 H 2.060 0.020 2 142 593 15 GLU HB3 H 1.964 0.020 2 143 593 15 GLU HG2 H 2.262 0.020 2 144 593 15 GLU HG3 H 2.260 0.020 2 145 593 15 GLU C C 177.270 0.300 1 146 593 15 GLU CA C 56.880 0.300 1 147 593 15 GLU CB C 30.082 0.300 1 148 593 15 GLU CG C 36.205 0.300 1 149 593 15 GLU N N 123.976 0.250 1 150 594 16 GLY H H 8.345 0.020 1 151 594 16 GLY HA2 H 3.961 0.020 1 152 594 16 GLY HA3 H 3.961 0.020 1 153 594 16 GLY C C 174.385 0.300 1 154 594 16 GLY CA C 45.436 0.300 1 155 594 16 GLY N N 109.652 0.250 1 156 595 17 ARG H H 8.118 0.020 1 157 595 17 ARG HA H 4.415 0.020 1 158 595 17 ARG HB2 H 1.900 0.020 2 159 595 17 ARG HB3 H 1.783 0.020 2 160 595 17 ARG HG2 H 1.654 0.020 2 161 595 17 ARG HG3 H 1.612 0.020 2 162 595 17 ARG HD2 H 3.197 0.020 1 163 595 17 ARG HD3 H 3.197 0.020 1 164 595 17 ARG C C 176.395 0.300 1 165 595 17 ARG CA C 55.943 0.300 1 166 595 17 ARG CB C 30.855 0.300 1 167 595 17 ARG CG C 27.132 0.300 1 168 595 17 ARG CD C 43.285 0.300 1 169 595 17 ARG N N 119.989 0.250 1 170 596 18 THR H H 8.117 0.020 1 171 596 18 THR HA H 4.619 0.020 1 172 596 18 THR HB H 4.133 0.020 1 173 596 18 THR HG2 H 1.255 0.020 1 174 596 18 THR C C 173.004 0.300 1 175 596 18 THR CA C 59.914 0.300 1 176 596 18 THR CB C 69.631 0.300 1 177 596 18 THR CG2 C 21.513 0.300 1 178 596 18 THR N N 117.446 0.250 1 179 597 19 PRO HA H 4.451 0.020 1 180 597 19 PRO HB2 H 2.306 0.020 2 181 597 19 PRO HB3 H 1.898 0.020 2 182 597 19 PRO HG2 H 2.035 0.020 2 183 597 19 PRO HG3 H 1.954 0.020 2 184 597 19 PRO HD2 H 3.908 0.020 2 185 597 19 PRO HD3 H 3.718 0.020 2 186 597 19 PRO C C 177.301 0.300 1 187 597 19 PRO CA C 63.146 0.300 1 188 597 19 PRO CB C 32.195 0.300 1 189 597 19 PRO CG C 27.591 0.300 1 190 597 19 PRO CD C 51.089 0.300 1 191 598 20 LYS H H 8.573 0.020 1 192 598 20 LYS HA H 4.216 0.020 1 193 598 20 LYS HB2 H 1.854 0.020 2 194 598 20 LYS HB3 H 1.810 0.020 2 195 598 20 LYS HG2 H 1.474 0.020 2 196 598 20 LYS HG3 H 1.360 0.020 2 197 598 20 LYS HD2 H 1.676 0.020 1 198 598 20 LYS HD3 H 1.676 0.020 1 199 598 20 LYS HE2 H 2.991 0.020 1 200 598 20 LYS HE3 H 2.991 0.020 1 201 598 20 LYS C C 177.120 0.300 1 202 598 20 LYS CA C 57.144 0.300 1 203 598 20 LYS CB C 32.942 0.300 1 204 598 20 LYS CG C 24.697 0.300 1 205 598 20 LYS CD C 28.872 0.300 1 206 598 20 LYS CE C 41.993 0.300 1 207 598 20 LYS N N 122.117 0.250 1 208 599 21 SER H H 8.322 0.020 1 209 599 21 SER HA H 4.432 0.020 1 210 599 21 SER HB2 H 3.975 0.020 2 211 599 21 SER HB3 H 3.881 0.020 2 212 599 21 SER C C 175.231 0.300 1 213 599 21 SER CA C 58.385 0.300 1 214 599 21 SER CB C 63.837 0.300 1 215 599 21 SER N N 115.315 0.250 1 216 600 22 GLU H H 8.344 0.020 1 217 600 22 GLU HA H 4.203 0.020 1 218 600 22 GLU HB2 H 2.056 0.020 2 219 600 22 GLU HB3 H 1.935 0.020 2 220 600 22 GLU HG2 H 2.224 0.020 1 221 600 22 GLU HG3 H 2.224 0.020 1 222 600 22 GLU C C 177.202 0.300 1 223 600 22 GLU CA C 57.249 0.300 1 224 600 22 GLU CB C 29.917 0.300 1 225 600 22 GLU CG C 36.105 0.300 1 226 600 22 GLU N N 122.599 0.250 1 227 601 23 ARG H H 8.107 0.020 1 228 601 23 ARG HA H 4.155 0.020 1 229 601 23 ARG HB2 H 1.796 0.020 1 230 601 23 ARG HB3 H 1.796 0.020 1 231 601 23 ARG HG2 H 1.716 0.020 2 232 601 23 ARG HG3 H 1.624 0.020 2 233 601 23 ARG HD2 H 3.181 0.020 1 234 601 23 ARG HD3 H 3.181 0.020 1 235 601 23 ARG C C 177.412 0.300 1 236 601 23 ARG CA C 57.630 0.300 1 237 601 23 ARG CB C 30.556 0.300 1 238 601 23 ARG CG C 27.193 0.300 1 239 601 23 ARG CD C 43.349 0.300 1 240 601 23 ARG N N 120.031 0.250 1 241 602 24 ASP H H 8.182 0.020 1 242 602 24 ASP HA H 4.511 0.020 1 243 602 24 ASP HB2 H 2.729 0.020 2 244 602 24 ASP HB3 H 2.683 0.020 2 245 602 24 ASP C C 177.422 0.300 1 246 602 24 ASP CA C 55.169 0.300 1 247 602 24 ASP CB C 41.067 0.300 1 248 602 24 ASP N N 120.167 0.250 1 249 603 25 LYS H H 8.108 0.020 1 250 603 25 LYS HA H 3.698 0.020 1 251 603 25 LYS HB2 H 1.642 0.020 2 252 603 25 LYS HB3 H 1.546 0.020 2 253 603 25 LYS HG2 H 1.499 0.020 2 254 603 25 LYS HG3 H 1.180 0.020 2 255 603 25 LYS HD2 H 1.499 0.020 2 256 603 25 LYS HD3 H 1.450 0.020 2 257 603 25 LYS HE2 H 2.925 0.020 1 258 603 25 LYS HE3 H 2.926 0.020 1 259 603 25 LYS C C 177.995 0.300 1 260 603 25 LYS CA C 59.552 0.300 1 261 603 25 LYS CB C 32.569 0.300 1 262 603 25 LYS CG C 26.073 0.300 1 263 603 25 LYS CD C 29.226 0.300 1 264 603 25 LYS CE C 41.728 0.300 1 265 603 25 LYS N N 120.753 0.250 1 266 604 26 PHE H H 7.768 0.020 1 267 604 26 PHE HA H 4.127 0.020 1 268 604 26 PHE HB2 H 3.347 0.020 2 269 604 26 PHE HB3 H 3.068 0.020 2 270 604 26 PHE HD1 H 7.298 0.020 3 271 604 26 PHE HD2 H 7.298 0.020 3 272 604 26 PHE HE1 H 7.435 0.020 3 273 604 26 PHE HE2 H 7.435 0.020 3 274 604 26 PHE C C 177.653 0.300 1 275 604 26 PHE CA C 61.510 0.300 1 276 604 26 PHE CB C 38.308 0.300 1 277 604 26 PHE CD1 C 131.701 0.300 3 278 604 26 PHE CD2 C 131.700 0.300 3 279 604 26 PHE CE1 C 131.969 0.300 3 280 604 26 PHE CE2 C 131.969 0.300 3 281 604 26 PHE N N 115.926 0.250 1 282 605 27 ARG H H 7.661 0.020 1 283 605 27 ARG HA H 3.980 0.020 1 284 605 27 ARG HB2 H 1.953 0.020 2 285 605 27 ARG HB3 H 1.916 0.020 2 286 605 27 ARG HG2 H 1.705 0.020 2 287 605 27 ARG HG3 H 1.567 0.020 2 288 605 27 ARG HD2 H 3.254 0.020 2 289 605 27 ARG HD3 H 3.183 0.020 2 290 605 27 ARG C C 178.528 0.300 1 291 605 27 ARG CA C 59.194 0.300 1 292 605 27 ARG CB C 29.513 0.300 1 293 605 27 ARG CG C 27.033 0.300 1 294 605 27 ARG CD C 43.009 0.300 1 295 605 27 ARG N N 118.855 0.250 1 296 606 28 LEU H H 7.830 0.020 1 297 606 28 LEU HA H 3.879 0.020 1 298 606 28 LEU HB2 H 1.475 0.020 2 299 606 28 LEU HB3 H 0.930 0.020 2 300 606 28 LEU HG H 1.579 0.020 1 301 606 28 LEU HD1 H 0.431 0.020 2 302 606 28 LEU HD2 H 0.081 0.020 2 303 606 28 LEU C C 179.909 0.300 1 304 606 28 LEU CA C 57.460 0.300 1 305 606 28 LEU CB C 41.083 0.300 1 306 606 28 LEU CG C 25.550 0.300 1 307 606 28 LEU CD1 C 21.270 0.300 2 308 606 28 LEU CD2 C 24.099 0.300 2 309 606 28 LEU N N 116.982 0.250 1 310 607 29 LEU H H 7.593 0.020 1 311 607 29 LEU HA H 4.387 0.020 1 312 607 29 LEU HB2 H 2.005 0.020 2 313 607 29 LEU HB3 H 1.496 0.020 2 314 607 29 LEU HG H 1.563 0.020 1 315 607 29 LEU HD1 H 0.868 0.020 2 316 607 29 LEU HD2 H 0.950 0.020 2 317 607 29 LEU C C 178.419 0.300 1 318 607 29 LEU CA C 58.029 0.300 1 319 607 29 LEU CB C 41.552 0.300 1 320 607 29 LEU CG C 27.508 0.300 1 321 607 29 LEU CD1 C 27.810 0.300 2 322 607 29 LEU CD2 C 23.798 0.300 2 323 607 29 LEU N N 119.682 0.250 1 324 608 30 LEU H H 8.310 0.020 1 325 608 30 LEU HA H 3.928 0.020 1 326 608 30 LEU HB2 H 2.016 0.020 2 327 608 30 LEU HB3 H 1.501 0.020 2 328 608 30 LEU HG H 1.828 0.020 1 329 608 30 LEU HD1 H 0.890 0.020 2 330 608 30 LEU HD2 H 0.840 0.020 2 331 608 30 LEU C C 180.093 0.300 1 332 608 30 LEU CA C 58.841 0.300 1 333 608 30 LEU CB C 41.660 0.300 1 334 608 30 LEU CG C 27.131 0.300 1 335 608 30 LEU CD1 C 25.376 0.300 2 336 608 30 LEU CD2 C 24.237 0.300 2 337 608 30 LEU N N 119.662 0.250 1 338 609 31 GLU H H 8.485 0.020 1 339 609 31 GLU HA H 3.950 0.020 1 340 609 31 GLU HB2 H 2.118 0.020 1 341 609 31 GLU HB3 H 2.117 0.020 1 342 609 31 GLU HG2 H 2.540 0.020 2 343 609 31 GLU HG3 H 2.309 0.020 2 344 609 31 GLU C C 179.472 0.300 1 345 609 31 GLU CA C 59.511 0.300 1 346 609 31 GLU CB C 29.147 0.300 1 347 609 31 GLU CG C 37.207 0.300 1 348 609 31 GLU N N 117.769 0.250 1 349 610 32 LEU H H 7.862 0.020 1 350 610 32 LEU HA H 4.275 0.020 1 351 610 32 LEU HB2 H 2.086 0.020 2 352 610 32 LEU HB3 H 1.868 0.020 2 353 610 32 LEU HG H 1.892 0.020 1 354 610 32 LEU HD1 H 1.019 0.020 2 355 610 32 LEU HD2 H 0.972 0.020 2 356 610 32 LEU C C 178.925 0.300 1 357 610 32 LEU CA C 57.661 0.300 1 358 610 32 LEU CB C 43.023 0.300 1 359 610 32 LEU CG C 26.835 0.300 1 360 610 32 LEU CD1 C 25.682 0.300 2 361 610 32 LEU CD2 C 26.735 0.300 2 362 610 32 LEU N N 122.990 0.250 1 363 611 33 ILE H H 8.472 0.020 1 364 611 33 ILE HA H 3.493 0.020 1 365 611 33 ILE HB H 1.990 0.020 1 366 611 33 ILE HG12 H 2.040 0.020 2 367 611 33 ILE HG13 H 0.758 0.020 2 368 611 33 ILE HG2 H 0.934 0.020 1 369 611 33 ILE HD1 H 0.759 0.020 1 370 611 33 ILE C C 177.831 0.300 1 371 611 33 ILE CA C 66.719 0.300 1 372 611 33 ILE CB C 38.015 0.300 1 373 611 33 ILE CG1 C 30.672 0.300 1 374 611 33 ILE CG2 C 17.950 0.300 1 375 611 33 ILE CD1 C 14.854 0.300 1 376 611 33 ILE N N 118.879 0.250 1 377 612 34 LYS H H 7.726 0.020 1 378 612 34 LYS HA H 3.951 0.020 1 379 612 34 LYS HB2 H 1.970 0.020 2 380 612 34 LYS HB3 H 1.836 0.020 2 381 612 34 LYS HG2 H 1.522 0.020 2 382 612 34 LYS HG3 H 1.523 0.020 2 383 612 34 LYS HD2 H 1.757 0.020 2 384 612 34 LYS HD3 H 1.675 0.020 2 385 612 34 LYS HE2 H 2.974 0.020 2 386 612 34 LYS HE3 H 2.973 0.020 2 387 612 34 LYS C C 178.337 0.300 1 388 612 34 LYS CA C 58.953 0.300 1 389 612 34 LYS CB C 32.076 0.300 1 390 612 34 LYS CG C 24.688 0.300 1 391 612 34 LYS CD C 28.601 0.300 1 392 612 34 LYS CE C 41.836 0.300 1 393 612 34 LYS N N 118.356 0.250 1 394 613 35 GLU H H 7.975 0.020 1 395 613 35 GLU HA H 3.965 0.020 1 396 613 35 GLU HB2 H 2.184 0.020 2 397 613 35 GLU HB3 H 2.184 0.020 2 398 613 35 GLU HG2 H 2.219 0.020 2 399 613 35 GLU HG3 H 1.663 0.020 2 400 613 35 GLU C C 179.021 0.300 1 401 613 35 GLU CA C 59.069 0.300 1 402 613 35 GLU CB C 29.531 0.300 1 403 613 35 GLU CG C 35.342 0.300 1 404 613 35 GLU N N 119.285 0.250 1 405 614 36 TYR H H 8.081 0.020 1 406 614 36 TYR HA H 4.571 0.020 1 407 614 36 TYR HB2 H 3.230 0.020 2 408 614 36 TYR HB3 H 2.956 0.020 2 409 614 36 TYR HD1 H 7.334 0.020 3 410 614 36 TYR HD2 H 7.334 0.020 3 411 614 36 TYR HE1 H 6.712 0.020 3 412 614 36 TYR HE2 H 6.712 0.020 3 413 614 36 TYR C C 178.228 0.300 1 414 614 36 TYR CA C 61.855 0.300 1 415 614 36 TYR CB C 39.180 0.300 1 416 614 36 TYR CD1 C 132.425 0.300 3 417 614 36 TYR CD2 C 132.425 0.300 3 418 614 36 TYR CE1 C 118.369 0.300 3 419 614 36 TYR CE2 C 118.369 0.300 3 420 614 36 TYR N N 116.431 0.250 1 421 615 37 GLU H H 8.808 0.020 1 422 615 37 GLU HA H 4.015 0.020 1 423 615 37 GLU HB2 H 2.151 0.020 2 424 615 37 GLU HB3 H 1.991 0.020 2 425 615 37 GLU HG2 H 2.651 0.020 2 426 615 37 GLU HG3 H 1.999 0.020 2 427 615 37 GLU C C 179.718 0.300 1 428 615 37 GLU CA C 60.058 0.300 1 429 615 37 GLU CB C 30.120 0.300 1 430 615 37 GLU CG C 36.940 0.300 1 431 615 37 GLU N N 121.223 0.250 1 432 616 38 ASP H H 7.968 0.020 1 433 616 38 ASP HA H 4.535 0.020 1 434 616 38 ASP HB2 H 2.789 0.020 2 435 616 38 ASP HB3 H 2.738 0.020 2 436 616 38 ASP C C 178.419 0.300 1 437 616 38 ASP CA C 56.902 0.300 1 438 616 38 ASP CB C 40.285 0.300 1 439 616 38 ASP N N 117.814 0.250 1 440 617 39 ASP H H 7.846 0.020 1 441 617 39 ASP HA H 4.651 0.020 1 442 617 39 ASP HB2 H 2.700 0.020 2 443 617 39 ASP HB3 H 2.406 0.020 2 444 617 39 ASP C C 177.366 0.300 1 445 617 39 ASP CA C 55.845 0.300 1 446 617 39 ASP CB C 42.107 0.300 1 447 617 39 ASP N N 119.046 0.250 1 448 618 40 TYR H H 8.040 0.020 1 449 618 40 TYR HA H 4.725 0.020 1 450 618 40 TYR HB2 H 3.551 0.020 2 451 618 40 TYR HB3 H 3.486 0.020 2 452 618 40 TYR HD1 H 7.540 0.020 3 453 618 40 TYR HD2 H 7.540 0.020 3 454 618 40 TYR HE1 H 6.906 0.020 3 455 618 40 TYR HE2 H 6.906 0.020 3 456 618 40 TYR C C 176.846 0.300 1 457 618 40 TYR CA C 58.228 0.300 1 458 618 40 TYR CB C 37.833 0.300 1 459 618 40 TYR CD1 C 133.846 0.300 3 460 618 40 TYR CD2 C 133.846 0.300 3 461 618 40 TYR CE1 C 118.168 0.300 3 462 618 40 TYR CE2 C 118.168 0.300 3 463 618 40 TYR N N 117.546 0.250 1 464 619 41 GLY H H 8.099 0.020 1 465 619 41 GLY HA2 H 3.999 0.020 2 466 619 41 GLY HA3 H 3.937 0.020 2 467 619 41 GLY C C 176.450 0.300 1 468 619 41 GLY CA C 47.145 0.300 1 469 619 41 GLY N N 108.026 0.250 1 470 620 42 GLY H H 9.028 0.020 1 471 620 42 GLY HA2 H 4.344 0.020 2 472 620 42 GLY HA3 H 3.752 0.020 2 473 620 42 GLY C C 172.908 0.300 1 474 620 42 GLY CA C 45.407 0.300 1 475 620 42 GLY N N 107.855 0.250 1 476 621 43 ARG H H 7.480 0.020 1 477 621 43 ARG HA H 4.767 0.020 1 478 621 43 ARG HB2 H 1.757 0.020 2 479 621 43 ARG HB3 H 1.522 0.020 2 480 621 43 ARG HG2 H 1.454 0.020 2 481 621 43 ARG HG3 H 1.311 0.020 2 482 621 43 ARG HD2 H 2.641 0.020 2 483 621 43 ARG HD3 H 2.368 0.020 2 484 621 43 ARG C C 172.197 0.300 1 485 621 43 ARG CA C 54.130 0.300 1 486 621 43 ARG CB C 32.639 0.300 1 487 621 43 ARG CG C 25.148 0.300 1 488 621 43 ARG CD C 43.363 0.300 1 489 621 43 ARG N N 115.468 0.250 1 490 622 44 ALA H H 9.372 0.020 1 491 622 44 ALA HA H 5.151 0.020 1 492 622 44 ALA HB H 1.426 0.020 1 493 622 44 ALA C C 174.481 0.300 1 494 622 44 ALA CA C 48.320 0.300 1 495 622 44 ALA CB C 22.493 0.300 1 496 622 44 ALA N N 121.332 0.250 1 497 623 45 PRO HA H 4.408 0.020 1 498 623 45 PRO HB2 H 1.888 0.020 2 499 623 45 PRO HB3 H 1.798 0.020 2 500 623 45 PRO HG2 H 1.549 0.020 2 501 623 45 PRO HG3 H 1.493 0.020 2 502 623 45 PRO HD2 H 3.571 0.020 2 503 623 45 PRO HD3 H 2.992 0.020 2 504 623 45 PRO C C 177.937 0.300 1 505 623 45 PRO CA C 61.592 0.300 1 506 623 45 PRO CB C 31.081 0.300 1 507 623 45 PRO CG C 27.715 0.300 1 508 623 45 PRO CD C 50.981 0.300 1 509 624 46 THR H H 8.591 0.020 1 510 624 46 THR HA H 3.405 0.020 1 511 624 46 THR HB H 3.735 0.020 1 512 624 46 THR HG2 H 1.010 0.020 1 513 624 46 THR C C 175.616 0.300 1 514 624 46 THR CA C 66.384 0.300 1 515 624 46 THR CB C 67.569 0.300 1 516 624 46 THR CG2 C 22.985 0.300 1 517 624 46 THR N N 123.626 0.250 1 518 625 47 ASN H H 8.564 0.020 1 519 625 47 ASN HA H 4.157 0.020 1 520 625 47 ASN HB2 H 2.710 0.020 2 521 625 47 ASN HB3 H 2.653 0.020 2 522 625 47 ASN C C 177.653 0.300 1 523 625 47 ASN CA C 56.656 0.300 1 524 625 47 ASN CB C 36.529 0.300 1 525 625 47 ASN N N 117.166 0.250 1 526 626 48 ILE H H 6.798 0.020 1 527 626 48 ILE HA H 3.809 0.020 1 528 626 48 ILE HB H 1.505 0.020 1 529 626 48 ILE HG12 H 1.317 0.020 2 530 626 48 ILE HG13 H 1.069 0.020 2 531 626 48 ILE HG2 H 0.435 0.020 1 532 626 48 ILE HD1 H 0.679 0.020 1 533 626 48 ILE C C 177.038 0.300 1 534 626 48 ILE CA C 62.812 0.300 1 535 626 48 ILE CB C 37.643 0.300 1 536 626 48 ILE CG1 C 28.194 0.300 1 537 626 48 ILE CG2 C 16.664 0.300 1 538 626 48 ILE CD1 C 12.060 0.300 1 539 626 48 ILE N N 120.138 0.250 1 540 627 49 LEU H H 7.246 0.020 1 541 627 49 LEU HA H 3.726 0.020 1 542 627 49 LEU HB2 H 1.832 0.020 2 543 627 49 LEU HB3 H 1.211 0.020 2 544 627 49 LEU HG H 1.673 0.020 1 545 627 49 LEU HD1 H 0.725 0.020 2 546 627 49 LEU HD2 H 0.637 0.020 2 547 627 49 LEU C C 178.829 0.300 1 548 627 49 LEU CA C 57.655 0.300 1 549 627 49 LEU CB C 41.443 0.300 1 550 627 49 LEU CG C 25.872 0.300 1 551 627 49 LEU CD1 C 27.298 0.300 2 552 627 49 LEU CD2 C 23.626 0.300 2 553 627 49 LEU N N 119.593 0.250 1 554 628 50 ILE H H 8.156 0.020 1 555 628 50 ILE HA H 3.422 0.020 1 556 628 50 ILE HB H 1.816 0.020 1 557 628 50 ILE HG12 H 1.701 0.020 2 558 628 50 ILE HG13 H 0.864 0.020 2 559 628 50 ILE HG2 H 0.888 0.020 1 560 628 50 ILE HD1 H 0.765 0.020 1 561 628 50 ILE C C 178.542 0.300 1 562 628 50 ILE CA C 66.269 0.300 1 563 628 50 ILE CB C 38.197 0.300 1 564 628 50 ILE CG1 C 30.146 0.300 1 565 628 50 ILE CG2 C 17.407 0.300 1 566 628 50 ILE CD1 C 13.547 0.300 1 567 628 50 ILE N N 117.405 0.250 1 568 629 51 THR H H 7.527 0.020 1 569 629 51 THR HA H 3.954 0.020 1 570 629 51 THR HB H 4.207 0.020 1 571 629 51 THR HG2 H 1.251 0.020 1 572 629 51 THR C C 176.833 0.300 1 573 629 51 THR CA C 66.511 0.300 1 574 629 51 THR CB C 68.523 0.300 1 575 629 51 THR CG2 C 21.893 0.300 1 576 629 51 THR N N 115.137 0.250 1 577 630 52 GLU H H 8.573 0.020 1 578 630 52 GLU HA H 4.133 0.020 1 579 630 52 GLU HB2 H 2.112 0.020 2 580 630 52 GLU HB3 H 1.933 0.020 2 581 630 52 GLU HG2 H 2.458 0.020 2 582 630 52 GLU HG3 H 2.416 0.020 2 583 630 52 GLU C C 179.171 0.300 1 584 630 52 GLU CA C 59.265 0.300 1 585 630 52 GLU CB C 30.192 0.300 1 586 630 52 GLU CG C 36.140 0.300 1 587 630 52 GLU N N 120.956 0.250 1 588 631 53 MET H H 8.441 0.020 1 589 631 53 MET HA H 4.386 0.020 1 590 631 53 MET HB2 H 2.280 0.020 2 591 631 53 MET HB3 H 1.853 0.020 2 592 631 53 MET HG2 H 2.815 0.020 2 593 631 53 MET HG3 H 2.429 0.020 2 594 631 53 MET HE H 1.855 0.020 1 595 631 53 MET C C 179.527 0.300 1 596 631 53 MET CA C 57.407 0.300 1 597 631 53 MET CB C 30.912 0.300 1 598 631 53 MET CG C 33.420 0.300 1 599 631 53 MET CE C 16.262 0.300 1 600 631 53 MET N N 118.646 0.250 1 601 632 54 MET H H 7.593 0.020 1 602 632 54 MET HA H 4.314 0.020 1 603 632 54 MET HB2 H 2.293 0.020 2 604 632 54 MET HB3 H 2.293 0.020 2 605 632 54 MET HG2 H 2.769 0.020 2 606 632 54 MET HG3 H 2.526 0.020 2 607 632 54 MET HE H 2.062 0.020 1 608 632 54 MET C C 178.775 0.300 1 609 632 54 MET CA C 58.491 0.300 1 610 632 54 MET CB C 32.234 0.300 1 611 632 54 MET CG C 31.765 0.300 1 612 632 54 MET CE C 16.949 0.300 1 613 632 54 MET N N 118.707 0.250 1 614 633 55 ASP H H 8.642 0.020 1 615 633 55 ASP HA H 4.299 0.020 1 616 633 55 ASP HB2 H 2.611 0.020 2 617 633 55 ASP HB3 H 2.555 0.020 2 618 633 55 ASP C C 178.654 0.300 1 619 633 55 ASP CA C 57.504 0.300 1 620 633 55 ASP CB C 41.242 0.300 1 621 633 55 ASP N N 120.363 0.250 1 622 634 56 ARG H H 8.737 0.020 1 623 634 56 ARG HA H 3.960 0.020 1 624 634 56 ARG HB2 H 0.843 0.020 2 625 634 56 ARG HB3 H 0.633 0.020 2 626 634 56 ARG HG2 H 1.760 0.020 2 627 634 56 ARG HG3 H 1.348 0.020 2 628 634 56 ARG HD2 H 3.055 0.020 2 629 634 56 ARG HD3 H 2.486 0.020 2 630 634 56 ARG C C 179.130 0.300 1 631 634 56 ARG CA C 58.457 0.300 1 632 634 56 ARG CB C 29.768 0.300 1 633 634 56 ARG CG C 27.066 0.300 1 634 634 56 ARG CD C 43.910 0.300 1 635 634 56 ARG N N 114.195 0.250 1 636 635 57 TYR H H 6.667 0.020 1 637 635 57 TYR HA H 5.115 0.020 1 638 635 57 TYR HB2 H 3.387 0.020 2 639 635 57 TYR HB3 H 2.962 0.020 2 640 635 57 TYR HD1 H 7.325 0.020 3 641 635 57 TYR HD2 H 7.325 0.020 3 642 635 57 TYR HE1 H 6.734 0.020 3 643 635 57 TYR HE2 H 6.734 0.020 3 644 635 57 TYR C C 175.397 0.300 1 645 635 57 TYR CA C 55.745 0.300 1 646 635 57 TYR CB C 39.947 0.300 1 647 635 57 TYR CD1 C 133.830 0.300 3 648 635 57 TYR CD2 C 133.830 0.300 3 649 635 57 TYR CE1 C 118.632 0.300 3 650 635 57 TYR CE2 C 118.632 0.300 3 651 635 57 TYR N N 112.533 0.250 1 652 636 58 ASN H H 8.193 0.020 1 653 636 58 ASN HA H 4.820 0.020 1 654 636 58 ASN HB2 H 3.215 0.020 2 655 636 58 ASN HB3 H 2.698 0.020 2 656 636 58 ASN C C 174.604 0.300 1 657 636 58 ASN CA C 54.437 0.300 1 658 636 58 ASN CB C 37.706 0.300 1 659 636 58 ASN N N 117.751 0.250 1 660 637 59 VAL H H 7.367 0.020 1 661 637 59 VAL HA H 4.233 0.020 1 662 637 59 VAL HB H 1.729 0.020 1 663 637 59 VAL HG1 H 0.919 0.020 2 664 637 59 VAL HG2 H 0.801 0.020 2 665 637 59 VAL C C 174.754 0.300 1 666 637 59 VAL CA C 61.170 0.300 1 667 637 59 VAL CB C 32.869 0.300 1 668 637 59 VAL CG1 C 22.569 0.300 2 669 637 59 VAL CG2 C 21.417 0.300 2 670 637 59 VAL N N 117.543 0.250 1 671 638 60 SER H H 8.250 0.020 1 672 638 60 SER HA H 4.360 0.020 1 673 638 60 SER HB2 H 4.291 0.020 2 674 638 60 SER HB3 H 3.998 0.020 2 675 638 60 SER C C 174.743 0.300 1 676 638 60 SER CA C 58.069 0.300 1 677 638 60 SER CB C 64.864 0.300 1 678 638 60 SER N N 121.191 0.250 1 679 639 61 GLU H H 8.679 0.020 1 680 639 61 GLU HA H 3.846 0.020 1 681 639 61 GLU HB2 H 2.133 0.020 2 682 639 61 GLU HB3 H 1.955 0.020 2 683 639 61 GLU HG2 H 2.187 0.020 1 684 639 61 GLU HG3 H 2.187 0.020 1 685 639 61 GLU C C 178.159 0.300 1 686 639 61 GLU CA C 60.562 0.300 1 687 639 61 GLU CB C 29.647 0.300 1 688 639 61 GLU CG C 35.729 0.300 1 689 639 61 GLU N N 123.131 0.250 1 690 640 62 GLU H H 8.838 0.020 1 691 640 62 GLU HA H 4.114 0.020 1 692 640 62 GLU HB2 H 2.038 0.020 2 693 640 62 GLU HB3 H 1.967 0.020 2 694 640 62 GLU HG2 H 2.316 0.020 2 695 640 62 GLU HG3 H 2.280 0.020 2 696 640 62 GLU C C 179.595 0.300 1 697 640 62 GLU CA C 59.171 0.300 1 698 640 62 GLU CB C 28.657 0.300 1 699 640 62 GLU CG C 36.274 0.300 1 700 640 62 GLU N N 117.596 0.250 1 701 641 63 LYS H H 7.517 0.020 1 702 641 63 LYS HA H 4.237 0.020 1 703 641 63 LYS HB2 H 1.915 0.020 2 704 641 63 LYS HB3 H 1.918 0.020 2 705 641 63 LYS HG2 H 1.474 0.020 2 706 641 63 LYS HG3 H 1.285 0.020 2 707 641 63 LYS HD2 H 1.707 0.020 2 708 641 63 LYS HD3 H 1.705 0.020 2 709 641 63 LYS HE2 H 2.927 0.020 2 710 641 63 LYS HE3 H 2.820 0.020 2 711 641 63 LYS C C 178.993 0.300 1 712 641 63 LYS CA C 57.260 0.300 1 713 641 63 LYS CB C 30.738 0.300 1 714 641 63 LYS CG C 24.724 0.300 1 715 641 63 LYS CD C 27.497 0.300 1 716 641 63 LYS CE C 41.704 0.300 1 717 641 63 LYS N N 120.963 0.250 1 718 642 64 VAL H H 8.382 0.020 1 719 642 64 VAL HA H 3.387 0.020 1 720 642 64 VAL HB H 2.217 0.020 1 721 642 64 VAL HG1 H 0.988 0.020 2 722 642 64 VAL HG2 H 0.895 0.020 2 723 642 64 VAL C C 177.954 0.300 1 724 642 64 VAL CA C 67.592 0.300 1 725 642 64 VAL CB C 30.787 0.300 1 726 642 64 VAL CG1 C 25.212 0.300 2 727 642 64 VAL CG2 C 23.363 0.300 2 728 642 64 VAL N N 120.825 0.250 1 729 643 65 GLU H H 8.385 0.020 1 730 643 65 GLU HA H 3.932 0.020 1 731 643 65 GLU HB2 H 2.129 0.020 2 732 643 65 GLU HB3 H 2.010 0.020 2 733 643 65 GLU HG2 H 2.457 0.020 2 734 643 65 GLU HG3 H 2.128 0.020 2 735 643 65 GLU C C 179.540 0.300 1 736 643 65 GLU CA C 60.124 0.300 1 737 643 65 GLU CB C 29.119 0.300 1 738 643 65 GLU CG C 36.336 0.300 1 739 643 65 GLU N N 117.568 0.250 1 740 644 66 GLU H H 7.505 0.020 1 741 644 66 GLU HA H 4.111 0.020 1 742 644 66 GLU HB2 H 2.295 0.020 2 743 644 66 GLU HB3 H 2.161 0.020 2 744 644 66 GLU HG2 H 2.369 0.020 2 745 644 66 GLU HG3 H 2.211 0.020 2 746 644 66 GLU C C 177.804 0.300 1 747 644 66 GLU CA C 59.419 0.300 1 748 644 66 GLU CB C 29.787 0.300 1 749 644 66 GLU CG C 36.015 0.300 1 750 644 66 GLU N N 121.061 0.250 1 751 645 67 LEU H H 8.089 0.020 1 752 645 67 LEU HA H 4.016 0.020 1 753 645 67 LEU HB2 H 2.093 0.020 2 754 645 67 LEU HB3 H 1.158 0.020 2 755 645 67 LEU HG H 1.977 0.020 1 756 645 67 LEU HD1 H 0.585 0.020 2 757 645 67 LEU HD2 H 0.162 0.020 2 758 645 67 LEU C C 179.445 0.300 1 759 645 67 LEU CA C 58.195 0.300 1 760 645 67 LEU CB C 42.310 0.300 1 761 645 67 LEU CG C 25.844 0.300 1 762 645 67 LEU CD1 C 26.609 0.300 2 763 645 67 LEU CD2 C 22.169 0.300 2 764 645 67 LEU N N 118.516 0.250 1 765 646 68 ILE H H 8.371 0.020 1 766 646 68 ILE HA H 3.400 0.020 1 767 646 68 ILE HB H 1.890 0.020 1 768 646 68 ILE HG12 H 1.891 0.020 2 769 646 68 ILE HG13 H 0.634 0.020 2 770 646 68 ILE HG2 H 0.885 0.020 1 771 646 68 ILE HD1 H 0.724 0.020 1 772 646 68 ILE C C 177.380 0.300 1 773 646 68 ILE CA C 66.082 0.300 1 774 646 68 ILE CB C 38.564 0.300 1 775 646 68 ILE CG1 C 30.550 0.300 1 776 646 68 ILE CG2 C 17.301 0.300 1 777 646 68 ILE CD1 C 14.356 0.300 1 778 646 68 ILE N N 117.585 0.250 1 779 647 69 ARG H H 7.889 0.020 1 780 647 69 ARG HA H 3.903 0.020 1 781 647 69 ARG HB2 H 2.103 0.020 2 782 647 69 ARG HB3 H 2.017 0.020 2 783 647 69 ARG HG2 H 1.806 0.020 2 784 647 69 ARG HG3 H 1.655 0.020 2 785 647 69 ARG HD2 H 3.289 0.020 2 786 647 69 ARG HD3 H 3.258 0.020 2 787 647 69 ARG C C 179.308 0.300 1 788 647 69 ARG CA C 60.186 0.300 1 789 647 69 ARG CB C 30.089 0.300 1 790 647 69 ARG CG C 27.318 0.300 1 791 647 69 ARG CD C 43.351 0.300 1 792 647 69 ARG N N 119.714 0.250 1 793 648 70 ILE H H 8.321 0.020 1 794 648 70 ILE HA H 3.838 0.020 1 795 648 70 ILE HB H 2.078 0.020 1 796 648 70 ILE HG12 H 1.971 0.020 2 797 648 70 ILE HG13 H 1.218 0.020 2 798 648 70 ILE HG2 H 0.897 0.020 1 799 648 70 ILE HD1 H 1.065 0.020 1 800 648 70 ILE C C 178.952 0.300 1 801 648 70 ILE CA C 65.272 0.300 1 802 648 70 ILE CB C 38.606 0.300 1 803 648 70 ILE CG1 C 29.389 0.300 1 804 648 70 ILE CG2 C 17.607 0.300 1 805 648 70 ILE CD1 C 14.213 0.300 1 806 648 70 ILE N N 119.713 0.250 1 807 649 71 LEU H H 8.469 0.020 1 808 649 71 LEU HA H 4.021 0.020 1 809 649 71 LEU HB2 H 2.093 0.020 2 810 649 71 LEU HB3 H 1.313 0.020 2 811 649 71 LEU HG H 2.074 0.020 1 812 649 71 LEU HD1 H 0.976 0.020 2 813 649 71 LEU HD2 H 0.741 0.020 2 814 649 71 LEU C C 180.325 0.300 1 815 649 71 LEU CA C 58.092 0.300 1 816 649 71 LEU CB C 42.181 0.300 1 817 649 71 LEU CG C 27.062 0.300 1 818 649 71 LEU CD1 C 26.348 0.300 2 819 649 71 LEU CD2 C 22.500 0.300 2 820 649 71 LEU N N 119.049 0.250 1 821 650 72 LYS H H 8.726 0.020 1 822 650 72 LYS HA H 4.373 0.020 1 823 650 72 LYS HB2 H 2.025 0.020 2 824 650 72 LYS HB3 H 2.025 0.020 2 825 650 72 LYS HG2 H 1.721 0.020 2 826 650 72 LYS HG3 H 1.231 0.020 2 827 650 72 LYS HD2 H 1.672 0.020 1 828 650 72 LYS HD3 H 1.673 0.020 1 829 650 72 LYS HE2 H 2.821 0.020 2 830 650 72 LYS HE3 H 2.766 0.020 2 831 650 72 LYS C C 181.263 0.300 1 832 650 72 LYS CA C 59.802 0.300 1 833 650 72 LYS CB C 32.863 0.300 1 834 650 72 LYS CG C 26.540 0.300 1 835 650 72 LYS CD C 30.229 0.300 1 836 650 72 LYS CE C 41.725 0.300 1 837 650 72 LYS N N 121.283 0.250 1 838 651 73 ASP H H 8.453 0.020 1 839 651 73 ASP HA H 4.446 0.020 1 840 651 73 ASP HB2 H 2.955 0.020 2 841 651 73 ASP HB3 H 2.754 0.020 2 842 651 73 ASP C C 178.829 0.300 1 843 651 73 ASP CA C 57.580 0.300 1 844 651 73 ASP CB C 40.515 0.300 1 845 651 73 ASP N N 123.494 0.250 1 846 652 74 LYS H H 8.137 0.020 1 847 652 74 LYS HA H 4.287 0.020 1 848 652 74 LYS HB2 H 1.980 0.020 2 849 652 74 LYS HB3 H 1.857 0.020 2 850 652 74 LYS HG2 H 1.590 0.020 2 851 652 74 LYS HG3 H 1.593 0.020 2 852 652 74 LYS HD2 H 1.533 0.020 2 853 652 74 LYS HD3 H 1.487 0.020 2 854 652 74 LYS HE2 H 2.821 0.020 2 855 652 74 LYS HE3 H 2.820 0.020 2 856 652 74 LYS C C 177.352 0.300 1 857 652 74 LYS CA C 56.442 0.300 1 858 652 74 LYS CB C 32.854 0.300 1 859 652 74 LYS CG C 25.018 0.300 1 860 652 74 LYS CD C 28.920 0.300 1 861 652 74 LYS CE C 41.546 0.300 1 862 652 74 LYS N N 115.866 0.250 1 863 653 75 GLY H H 7.974 0.020 1 864 653 75 GLY HA2 H 4.129 0.020 2 865 653 75 GLY HA3 H 3.914 0.020 2 866 653 75 GLY C C 174.207 0.300 1 867 653 75 GLY CA C 45.486 0.300 1 868 653 75 GLY N N 108.007 0.250 1 869 654 76 ALA H H 8.143 0.020 1 870 654 76 ALA HA H 4.456 0.020 1 871 654 76 ALA HB H 1.512 0.020 1 872 654 76 ALA C C 178.788 0.300 1 873 654 76 ALA CA C 53.391 0.300 1 874 654 76 ALA CB C 20.958 0.300 1 875 654 76 ALA N N 119.402 0.250 1 876 655 77 ILE H H 7.177 0.020 1 877 655 77 ILE HA H 5.512 0.020 1 878 655 77 ILE HB H 1.870 0.020 1 879 655 77 ILE HG12 H 1.109 0.020 2 880 655 77 ILE HG13 H 0.746 0.020 2 881 655 77 ILE HG2 H 0.852 0.020 1 882 655 77 ILE HD1 H 0.935 0.020 1 883 655 77 ILE C C 173.346 0.300 1 884 655 77 ILE CA C 58.284 0.300 1 885 655 77 ILE CB C 42.901 0.300 1 886 655 77 ILE CG1 C 24.232 0.300 1 887 655 77 ILE CG2 C 18.165 0.300 1 888 655 77 ILE CD1 C 15.200 0.300 1 889 655 77 ILE N N 106.763 0.250 1 890 656 78 PHE H H 9.474 0.020 1 891 656 78 PHE HA H 4.877 0.020 1 892 656 78 PHE HB2 H 3.118 0.020 2 893 656 78 PHE HB3 H 2.991 0.020 2 894 656 78 PHE HD1 H 7.097 0.020 3 895 656 78 PHE HD2 H 7.097 0.020 3 896 656 78 PHE HE1 H 7.218 0.020 3 897 656 78 PHE HE2 H 7.218 0.020 3 898 656 78 PHE C C 171.349 0.300 1 899 656 78 PHE CA C 55.189 0.300 1 900 656 78 PHE CB C 41.190 0.300 1 901 656 78 PHE CD1 C 132.599 0.300 3 902 656 78 PHE CD2 C 132.599 0.300 3 903 656 78 PHE CE1 C 131.198 0.300 3 904 656 78 PHE CE2 C 131.198 0.300 3 905 656 78 PHE N N 119.405 0.250 1 906 657 79 GLU H H 8.741 0.020 1 907 657 79 GLU HA H 5.510 0.020 1 908 657 79 GLU HB2 H 2.115 0.020 2 909 657 79 GLU HB3 H 1.668 0.020 2 910 657 79 GLU HG2 H 2.585 0.020 2 911 657 79 GLU HG3 H 2.108 0.020 2 912 657 79 GLU C C 174.727 0.300 1 913 657 79 GLU CA C 51.854 0.300 1 914 657 79 GLU CB C 31.685 0.300 1 915 657 79 GLU CG C 36.471 0.300 1 916 657 79 GLU N N 122.205 0.250 1 917 658 80 PRO HA H 4.306 0.020 1 918 658 80 PRO HB2 H 2.045 0.020 2 919 658 80 PRO HB3 H 1.874 0.020 2 920 658 80 PRO HG2 H 1.466 0.020 2 921 658 80 PRO HG3 H 1.468 0.020 2 922 658 80 PRO HD2 H 3.855 0.020 2 923 658 80 PRO HD3 H 2.664 0.020 2 924 658 80 PRO C C 175.562 0.300 1 925 658 80 PRO CA C 63.476 0.300 1 926 658 80 PRO CB C 31.574 0.300 1 927 658 80 PRO CG C 26.773 0.300 1 928 658 80 PRO CD C 49.866 0.300 1 929 659 81 ALA H H 7.191 0.020 1 930 659 81 ALA HA H 4.361 0.020 1 931 659 81 ALA HB H 1.285 0.020 1 932 659 81 ALA C C 175.649 0.300 1 933 659 81 ALA CA C 50.500 0.300 1 934 659 81 ALA CB C 21.828 0.300 1 935 659 81 ALA N N 118.508 0.250 1 936 660 82 ARG H H 8.551 0.020 1 937 660 82 ARG HA H 4.116 0.020 1 938 660 82 ARG HB2 H 1.806 0.020 2 939 660 82 ARG HB3 H 1.776 0.020 2 940 660 82 ARG HG2 H 1.703 0.020 2 941 660 82 ARG HG3 H 1.592 0.020 2 942 660 82 ARG HD2 H 3.221 0.020 1 943 660 82 ARG HD3 H 3.221 0.020 1 944 660 82 ARG C C 178.132 0.300 1 945 660 82 ARG CA C 58.041 0.300 1 946 660 82 ARG CB C 29.520 0.300 1 947 660 82 ARG CG C 26.749 0.300 1 948 660 82 ARG CD C 43.140 0.300 1 949 660 82 ARG N N 121.005 0.250 1 950 661 83 GLY H H 9.130 0.020 1 951 661 83 GLY HA2 H 4.014 0.020 2 952 661 83 GLY HA3 H 3.527 0.020 2 953 661 83 GLY C C 174.084 0.300 1 954 661 83 GLY CA C 44.882 0.300 1 955 661 83 GLY N N 113.192 0.250 1 956 662 84 TYR H H 8.167 0.020 1 957 662 84 TYR HA H 5.249 0.020 1 958 662 84 TYR HB2 H 2.548 0.020 1 959 662 84 TYR HB3 H 2.548 0.020 1 960 662 84 TYR HD1 H 6.597 0.020 3 961 662 84 TYR HD2 H 6.597 0.020 3 962 662 84 TYR HE1 H 6.709 0.020 3 963 662 84 TYR HE2 H 6.709 0.020 3 964 662 84 TYR C C 174.276 0.300 1 965 662 84 TYR CA C 57.179 0.300 1 966 662 84 TYR CB C 43.237 0.300 1 967 662 84 TYR CD1 C 133.074 0.300 3 968 662 84 TYR CD2 C 133.074 0.300 3 969 662 84 TYR CE1 C 118.035 0.300 3 970 662 84 TYR CE2 C 118.024 0.300 3 971 662 84 TYR N N 118.749 0.250 1 972 663 85 LEU H H 8.994 0.020 1 973 663 85 LEU HA H 5.191 0.020 1 974 663 85 LEU HB2 H 1.515 0.020 2 975 663 85 LEU HB3 H 1.204 0.020 2 976 663 85 LEU HG H 1.772 0.020 1 977 663 85 LEU HD1 H 0.761 0.020 2 978 663 85 LEU HD2 H 0.764 0.020 2 979 663 85 LEU C C 175.798 0.300 1 980 663 85 LEU CA C 52.824 0.300 1 981 663 85 LEU CB C 47.685 0.300 1 982 663 85 LEU CG C 26.260 0.300 1 983 663 85 LEU CD1 C 26.023 0.300 2 984 663 85 LEU CD2 C 22.641 0.300 2 985 663 85 LEU N N 117.976 0.250 1 986 664 86 LYS H H 8.323 0.020 1 987 664 86 LYS HA H 4.822 0.020 1 988 664 86 LYS HB2 H 1.183 0.020 2 989 664 86 LYS HB3 H 1.077 0.020 2 990 664 86 LYS HG2 H 1.687 0.020 2 991 664 86 LYS HG3 H 1.486 0.020 2 992 664 86 LYS HD2 H 1.716 0.020 2 993 664 86 LYS HD3 H 1.564 0.020 2 994 664 86 LYS HE2 H 3.224 0.020 2 995 664 86 LYS HE3 H 3.222 0.020 2 996 664 86 LYS C C 174.987 0.300 1 997 664 86 LYS CA C 54.875 0.300 1 998 664 86 LYS CB C 37.562 0.300 1 999 664 86 LYS CG C 24.815 0.300 1 1000 664 86 LYS CD C 29.381 0.300 1 1001 664 86 LYS CE C 41.790 0.300 1 1002 664 86 LYS N N 119.350 0.250 1 1003 665 87 ILE H H 9.233 0.020 1 1004 665 87 ILE HA H 4.258 0.020 1 1005 665 87 ILE HB H 1.967 0.020 1 1006 665 87 ILE HG12 H 1.707 0.020 2 1007 665 87 ILE HG13 H 1.205 0.020 2 1008 665 87 ILE HG2 H 1.101 0.020 1 1009 665 87 ILE HD1 H 0.982 0.020 1 1010 665 87 ILE C C 176.655 0.300 1 1011 665 87 ILE CA C 62.394 0.300 1 1012 665 87 ILE CB C 38.623 0.300 1 1013 665 87 ILE CG1 C 29.267 0.300 1 1014 665 87 ILE CG2 C 17.777 0.300 1 1015 665 87 ILE CD1 C 13.455 0.300 1 1016 665 87 ILE N N 126.308 0.250 1 1017 666 88 VAL H H 7.616 0.020 1 1018 666 88 VAL HA H 3.699 0.020 1 1019 666 88 VAL HB H 1.833 0.020 1 1020 666 88 VAL HG1 H 0.857 0.020 2 1021 666 88 VAL HG2 H 0.743 0.020 2 1022 666 88 VAL C C 181.235 0.300 1 1023 666 88 VAL CA C 66.348 0.300 1 1024 666 88 VAL CB C 32.229 0.300 1 1025 666 88 VAL CG1 C 21.320 0.300 2 1026 666 88 VAL CG2 C 22.368 0.300 2 1027 666 88 VAL N N 132.603 0.250 1 stop_ save_