data_5391 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The NMR Solution Structure of the RIP Death Domain and Characterization of the Interaction with TRADD ; _BMRB_accession_number 5391 _BMRB_flat_file_name bmr5391.str _Entry_type original _Submission_date 2002-06-10 _Accession_date 2002-06-10 _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 Sukits S. F. . 2 Telliez J. B. . 3 Malakian K. . . 4 Hsu S. . . 5 Lin L. L. . 6 Xu G. Y. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 536 "13C chemical shifts" 374 "15N chemical shifts" 104 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-07-30 original author . stop_ _Original_release_date 2003-07-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of the Tumor Necrosis Factor Receptor-1 Death Domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21348196 _PubMed_ID 11453696 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sukits S. F. . 2 Lin L. L. . 3 Hsu S. . . 4 Malakian K. . . 5 Powers R. . . 6 Xu G. Y. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 310 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 895 _Page_last 906 _Year 2001 _Details . loop_ _Keyword 'Receptor Interacting Protein (RIP)' 'Death Domain' 'Tumor Necrosis Factor Receptor-1 (TNFR-1)' 'TNFR-associated Death Domain Protein (TRADD)' stop_ save_ ################################## # Molecular system description # ################################## save_system_RISTPK-2 _Saveframe_category molecular_system _Mol_system_name 'Receptor-Interacting Serine/Threonine Protein Kinase 2' _Abbreviation_common RIP _Enzyme_commission_number 2.7.1.- loop_ _Mol_system_component_name _Mol_label 'Receptor-Interacting Serine/Threonine Protein Kinase 2' $RIP stop_ _System_molecular_weight . _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_RIP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Receptor-Interacting Serine/Threonine Protein Kinase 2' _Abbreviation_common RIP _Molecular_mass . _Mol_thiol_state 'all free' _Details ; The first seven residues (MHHHHHH) are HIS-tag. ; ############################## # Polymer residue sequence # ############################## _Residue_count 112 _Mol_residue_sequence ; MHHHHHHMAIFDNTTSLTDK HLDPIRENLGKHWKNCARKL GFTQSQIDEIDHDYERDGLK EKVYQMLQKWVMREGIKGAT VGKLAQALHQCSRIDLLSSL IYVSQNHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -7 MET 2 -6 HIS 3 -5 HIS 4 -4 HIS 5 -3 HIS 6 -2 HIS 7 -1 HIS 8 573 MET 9 574 ALA 10 575 ILE 11 576 PHE 12 577 ASP 13 578 ASN 14 579 THR 15 580 THR 16 581 SER 17 582 LEU 18 583 THR 19 584 ASP 20 585 LYS 21 586 HIS 22 587 LEU 23 588 ASP 24 589 PRO 25 590 ILE 26 591 ARG 27 592 GLU 28 593 ASN 29 594 LEU 30 595 GLY 31 596 LYS 32 597 HIS 33 598 TRP 34 599 LYS 35 600 ASN 36 601 CYS 37 602 ALA 38 603 ARG 39 604 LYS 40 605 LEU 41 606 GLY 42 607 PHE 43 608 THR 44 609 GLN 45 610 SER 46 611 GLN 47 612 ILE 48 613 ASP 49 614 GLU 50 615 ILE 51 616 ASP 52 617 HIS 53 618 ASP 54 619 TYR 55 620 GLU 56 621 ARG 57 622 ASP 58 623 GLY 59 624 LEU 60 625 LYS 61 626 GLU 62 627 LYS 63 628 VAL 64 629 TYR 65 630 GLN 66 631 MET 67 632 LEU 68 633 GLN 69 634 LYS 70 635 TRP 71 636 VAL 72 637 MET 73 638 ARG 74 639 GLU 75 640 GLY 76 641 ILE 77 642 LYS 78 643 GLY 79 644 ALA 80 645 THR 81 646 VAL 82 647 GLY 83 648 LYS 84 649 LEU 85 650 ALA 86 651 GLN 87 652 ALA 88 653 LEU 89 654 HIS 90 655 GLN 91 656 CYS 92 657 SER 93 658 ARG 94 659 ILE 95 660 ASP 96 661 LEU 97 662 LEU 98 663 SER 99 664 SER 100 665 LEU 101 666 ILE 102 667 TYR 103 668 VAL 104 669 SER 105 670 GLN 106 671 ASN 107 672 HIS 108 673 HIS 109 674 HIS 110 675 HIS 111 676 HIS 112 677 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 DBJ BAD92163 "receptor (TNFRSF)-interacting serine-threonine kinase 1 variant [Homo sapiens]" 89.29 519 98.00 99.00 4.90e-61 DBJ BAG36858 "unnamed protein product [Homo sapiens]" 89.29 671 98.00 99.00 2.61e-59 DBJ BAG53315 "unnamed protein product [Homo sapiens]" 89.29 273 98.00 99.00 8.94e-66 DBJ BAG65471 "unnamed protein product [Homo sapiens]" 89.29 584 98.00 99.00 4.71e-60 GB AAC32232 "RIP protein kinase [Homo sapiens]" 89.29 671 98.00 99.00 3.01e-59 GB AAC50137 "RIP, partial [Homo sapiens]" 89.29 372 98.00 99.00 1.81e-60 GB AAI26255 "Receptor (TNFRSF)-interacting serine-threonine kinase 1 [Homo sapiens]" 89.29 671 98.00 99.00 3.11e-59 GB AAI26257 "Receptor (TNFRSF)-interacting serine-threonine kinase 1 [Homo sapiens]" 89.29 671 98.00 99.00 3.11e-59 GB AAT74626 "receptor (TNFRSF)-interacting serine-threonine kinase 1 [Homo sapiens]" 89.29 671 98.00 99.00 3.11e-59 PRF 2112225A "death domain-containing protein RIP" 89.29 372 98.00 99.00 1.81e-60 REF NP_003795 "receptor-interacting serine/threonine-protein kinase 1 [Homo sapiens]" 89.29 671 98.00 99.00 3.11e-59 REF XP_001160973 "PREDICTED: receptor-interacting serine/threonine-protein kinase 1 [Pan troglodytes]" 89.29 671 98.00 99.00 3.66e-59 REF XP_002816403 "PREDICTED: LOW QUALITY PROTEIN: receptor-interacting serine/threonine-protein kinase 1 [Pongo abelii]" 89.29 671 97.00 99.00 1.10e-59 REF XP_003805603 "PREDICTED: receptor-interacting serine/threonine-protein kinase 1 isoform X1 [Pan paniscus]" 89.29 671 98.00 99.00 2.67e-59 REF XP_005249514 "PREDICTED: receptor-interacting serine/threonine-protein kinase 1 isoform X1 [Homo sapiens]" 89.29 841 98.00 99.00 1.58e-61 SP Q13546 "RecName: Full=Receptor-interacting serine/threonine-protein kinase 1; AltName: Full=Cell death protein RIP; AltName: Full=Recep" 89.29 671 98.00 99.00 3.11e-59 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RIP Human 9606 Eukaryota Metazoa Homo sapiens 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 $RIP 'recombinant technology' 'E. coli' Escherichia coli . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $RIP . mM 0.75 1 [U-15N] acetate 50 mM . . . NaCl 250 mM . . . DTT 20 mM . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $RIP . mM 0.75 1 '[U-13C; U-15N]' acetate 50 mM . . . NaCl 250 mM . . . DTT 20 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 98.0 loop_ _Task 'structure solution' stop_ _Details 'John Badger, R. Ajay Kumar, Ping Yip.' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version '2.1, Rev 2001.193.18.33' loop_ _Task processing stop_ _Details 'Delaglio, F.' save_ save_PIPP _Saveframe_category software _Name PIPP _Version '4.2.2, 1998' loop_ _Task 'data analysis' stop_ _Details 'Garrett, D.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITYplus _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.5 . n/a temperature 309 . K 'ionic strength' 250 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 . H 1 . ppm . . . . . . . N 15 . ppm . . . . . . . C 13 . ppm . . . . . . 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Receptor-Interacting Serine/Threonine Protein Kinase 2' _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 1 574 9 ALA CA C 51.5700 . . 2 574 9 ALA CB C 19.31 . . 3 575 10 ILE N N 120.0000 . . 4 575 10 ILE H H 8.3400 . . 5 575 10 ILE C C 175.500 . . 6 575 10 ILE CA C 61.3700 . . 7 575 10 ILE HA H 4.1500 . . 8 575 10 ILE CB C 38.6100 . . 9 575 10 ILE HB H 1.7900 . . 10 575 10 ILE CG1 C 27.2200 . . 11 575 10 ILE HG12 H 1.3900 . . 12 575 10 ILE HG13 H 1.1200 . . 13 575 10 ILE CG2 C 17.4200 . . 14 575 10 ILE HG2 H 0.8100 . . 15 575 10 ILE CD1 C 12.9800 . . 16 575 10 ILE HD1 H 0.8400 . . 17 576 11 PHE N N 123.2800 . . 18 576 11 PHE H H 8.1500 . . 19 576 11 PHE CA C 57.0800 . . 20 576 11 PHE HA H 4.7100 . . 21 576 11 PHE CB C 39.4100 . . 22 576 11 PHE HB2 H 3.1800 . . 23 576 11 PHE HB3 H 3.0400 . . 24 576 11 PHE HD1 H 7.2500 . . 25 576 11 PHE HD2 H 7.2500 . . 26 577 12 ASP N N 122.1100 . . 27 577 12 ASP H H 8.1500 . . 28 577 12 ASP CA C 53.7000 . . 29 577 12 ASP HA H 4.6400 . . 30 577 12 ASP CB C 40.9000 . . 31 577 12 ASP HB2 H 2.7200 . . 32 577 12 ASP HB3 H 2.6800 . . 33 578 13 ASN N N 119.8500 . . 34 578 13 ASN H H 8.3200 . . 35 578 13 ASN C C 175.600 . . 36 578 13 ASN CA C 53.2300 . . 37 578 13 ASN HA H 4.7700 . . 38 578 13 ASN CB C 38.5800 . . 39 578 13 ASN HB2 H 3.0300 . . 40 578 13 ASN HB3 H 2.8700 . . 41 578 13 ASN ND2 N 112.06 . . 42 578 13 ASN HD21 H 6.8500 . . 43 578 13 ASN HD22 H 7.5400 . . 44 579 14 THR N N 114.4000 . . 45 579 14 THR H H 8.2400 . . 46 579 14 THR C C 175.000 . . 47 579 14 THR CA C 62.4000 . . 48 579 14 THR HA H 4.3700 . . 49 579 14 THR CB C 69.3900 . . 50 579 14 THR HB H 4.1400 . . 51 579 14 THR CG2 C 21.6400 . . 52 579 14 THR HG2 H 1.2400 . . 53 580 15 THR N N 116.2000 . . 54 580 15 THR H H 8.0700 . . 55 580 15 THR CA C 62.0600 . . 56 580 15 THR HA H 4.4100 . . 57 580 15 THR CB C 69.4900 . . 58 580 15 THR HB H 4.2800 . . 59 580 15 THR CG2 C 21.6400 . . 60 580 15 THR HG2 H 1.2200 . . 61 581 16 SER N N 118.2600 . . 62 581 16 SER C C 174.500 . . 63 581 16 SER H H 8.2300 . . 64 581 16 SER CA C 58.2000 . . 65 581 16 SER HA H 4.5100 . . 66 581 16 SER CB C 63.5300 . . 67 581 16 SER HB2 H 3.9200 . . 68 582 17 LEU N N 124.1700 . . 69 582 17 LEU H H 8.2400 . . 70 582 17 LEU C C 177.600 . . 71 582 17 LEU CA C 55.4000 . . 72 582 17 LEU HA H 4.4200 . . 73 582 17 LEU CB C 42.0800 . . 74 582 17 LEU HB2 H 1.6900 . . 75 582 17 LEU CG C 27.0300 . . 76 582 17 LEU HG H 1.6700 . . 77 582 17 LEU CD1 C 25.0100 . . 78 582 17 LEU HD1 H 0.9200 . . 79 582 17 LEU CD2 C 23.4400 . . 80 582 17 LEU HD2 H 0.8800 . . 81 583 18 THR N N 113.4100 . . 82 583 18 THR H H 7.9800 . . 83 583 18 THR C C 174.200 . . 84 583 18 THR CA C 61.8000 . . 85 583 18 THR HA H 4.3200 . . 86 583 18 THR CB C 69.4500 . . 87 583 18 THR HB H 4.3900 . . 88 583 18 THR CG2 C 21.6000 . . 89 583 18 THR HG2 H 1.2000 . . 90 584 19 ASP N N 122.6300 . . 91 584 19 ASP H H 8.1500 . . 92 584 19 ASP CA C 53.8600 . . 93 584 19 ASP HA H 4.6300 . . 94 584 19 ASP CB C 40.8700 . . 95 584 19 ASP HB2 H 2.7200 . . 96 585 20 LYS N N 121.8600 . . 97 585 20 LYS H H 8.1400 . . 98 585 20 LYS CA C 56.2000 . . 99 585 20 LYS HA H 4.2700 . . 100 585 20 LYS CB C 32.4800 . . 101 585 20 LYS HB2 H 1.8300 . . 102 585 20 LYS HB3 H 1.7200 . . 103 585 20 LYS CG C 24.7000 . . 104 585 20 LYS HG2 H 1.4000 . . 105 585 20 LYS CD C 28.8900 . . 106 585 20 LYS HD2 H 1.6800 . . 107 585 20 LYS HD3 H 1.6800 . . 108 585 20 LYS CE C 42.1500 . . 109 585 20 LYS HE2 H 3.0100 . . 110 585 20 LYS HE3 H 3.0100 . . 111 586 21 HIS N N 118.9600 . . 112 586 21 HIS H H 8.4400 . . 113 586 21 HIS C C 174.100 . . 114 586 21 HIS CA C 55.3700 . . 115 586 21 HIS HA H 4.6600 . . 116 586 21 HIS CB C 28.4100 . . 117 586 21 HIS HB2 H 3.2700 . . 118 586 21 HIS HB3 H 3.3100 . . 119 586 21 HIS HD1 H 7.3200 . . 120 587 22 LEU N N 123.0300 . . 121 587 22 LEU H H 8.1300 . . 122 587 22 LEU C C 176.400 . . 123 587 22 LEU CA C 54.6700 . . 124 587 22 LEU HA H 4.3700 . . 125 587 22 LEU CB C 42.4100 . . 126 587 22 LEU HB2 H 1.6400 . . 127 587 22 LEU HB3 H 1.5500 . . 128 587 22 LEU CG C 26.9400 . . 129 587 22 LEU HG H 1.5500 . . 130 587 22 LEU CD1 C 25.0000 . . 131 587 22 LEU HD1 H 0.8700 . . 132 587 22 LEU CD2 C 23.5600 . . 133 587 22 LEU HD2 H 0.9100 . . 134 588 23 ASP N N 122.9100 . . 135 588 23 ASP H H 8.2900 . . 136 588 23 ASP CA C 52.3500 . . 137 588 23 ASP HA H 4.9200 . . 138 588 23 ASP CB C 40.7200 . . 139 588 23 ASP HB2 H 2.8100 . . 140 588 23 ASP HB3 H 2.6600 . . 141 589 24 PRO CA C 63.5900 . . 142 589 24 PRO HA H 4.4500 . . 143 589 24 PRO CB C 31.9500 . . 144 589 24 PRO HB2 H 2.3200 . . 145 589 24 PRO HB3 H 1.9600 . . 146 589 24 PRO CG C 27.2900 . . 147 589 24 PRO HG2 H 2.0500 . . 148 589 24 PRO CD C 50.7600 . . 149 589 24 PRO HD2 H 3.8300 . . 150 589 24 PRO HD3 H 3.8700 . . 151 590 25 ILE N N 120.0800 . . 152 590 25 ILE H H 8.0400 . . 153 590 25 ILE C C 176.900 . . 154 590 25 ILE CA C 61.8100 . . 155 590 25 ILE HA H 4.0600 . . 156 590 25 ILE CB C 37.7400 . . 157 590 25 ILE HB H 2.0000 . . 158 590 25 ILE CG1 C 27.6700 . . 159 590 25 ILE HG12 H 1.5300 . . 160 590 25 ILE HG13 H 1.2700 . . 161 590 25 ILE CG2 C 17.6700 . . 162 590 25 ILE HG2 H 0.8800 . . 163 590 25 ILE CD1 C 12.7800 . . 164 590 25 ILE HD1 H 0.9200 . . 165 591 26 ARG N N 123.6800 . . 166 591 26 ARG H H 8.1100 . . 167 591 26 ARG C C 176.700 . . 168 591 26 ARG CA C 56.5300 . . 169 591 26 ARG HA H 4.2900 . . 170 591 26 ARG CB C 30.4500 . . 171 591 26 ARG HB2 H 1.8600 . . 172 591 26 ARG CG C 27.4600 . . 173 591 26 ARG HG2 H 1.6900 . . 174 591 26 ARG HG3 H 1.6100 . . 175 591 26 ARG CD C 43.3400 . . 176 591 26 ARG HD2 H 3.2300 . . 177 591 26 ARG HD3 H 3.2300 . . 178 592 27 GLU N N 121.0900 . . 179 592 27 GLU H H 8.2500 . . 180 592 27 GLU CA C 56.8100 . . 181 592 27 GLU HA H 4.2800 . . 182 592 27 GLU CB C 30.3300 . . 183 592 27 GLU HB2 H 2.0600 . . 184 592 27 GLU CG C 36.0300 . . 185 592 27 GLU HG2 H 2.3100 . . 186 592 27 GLU HG3 H 2.3200 . . 187 593 28 ASN N N 120.1000 . . 188 593 28 ASN H H 8.4200 . . 189 593 28 ASN C C 176.300 . . 190 593 28 ASN CA C 53.1600 . . 191 593 28 ASN HA H 4.7700 . . 192 593 28 ASN CB C 38.2400 . . 193 593 28 ASN HB2 H 3.0500 . . 194 593 28 ASN HB3 H 2.8700 . . 195 593 28 ASN ND2 N 112.08 . . 196 593 28 ASN HD21 H 6.9300 . . 197 593 28 ASN HD22 H 7.6800 . . 198 594 29 LEU N N 123.3700 . . 199 594 29 LEU H H 8.3400 . . 200 594 29 LEU C C 178.100 . . 201 594 29 LEU CA C 56.7500 . . 202 594 29 LEU HA H 4.2600 . . 203 594 29 LEU CB C 41.3900 . . 204 594 29 LEU HB2 H 1.6400 . . 205 594 29 LEU HB3 H 1.7900 . . 206 594 29 LEU CG C 24.9500 . . 207 594 29 LEU CD1 C 23.2300 . . 208 594 29 LEU HD1 H 0.6900 . . 209 594 29 LEU CD2 C 24.9500 . . 210 594 29 LEU HD2 H 0.5900 . . 211 595 30 GLY N N 107.7100 . . 212 595 30 GLY H H 8.4000 . . 213 595 30 GLY C C 173.500 . . 214 595 30 GLY CA C 46.2000 . . 215 595 30 GLY HA2 H 4.3300 . . 216 595 30 GLY HA3 H 4.2300 . . 217 596 31 LYS N N 120.6300 . . 218 596 31 LYS H H 7.5100 . . 219 596 31 LYS C C 177.700 . . 220 596 31 LYS CA C 59.5600 . . 221 596 31 LYS HA H 4.0100 . . 222 596 31 LYS CB C 32.4600 . . 223 596 31 LYS HB2 H 2.0200 . . 224 596 31 LYS CG C 24.9800 . . 225 596 31 LYS HG2 H 1.8100 . . 226 596 31 LYS HG3 H 1.57 . . 227 597 32 HIS N N 117.4900 . . 228 597 32 HIS H H 8.7800 . . 229 597 32 HIS C C 177.300 . . 230 597 32 HIS CA C 60.2900 . . 231 597 32 HIS HA H 4.2500 . . 232 597 32 HIS CB C 28.3700 . . 233 597 32 HIS HB2 H 3.4000 . . 234 597 32 HIS HD1 H 8.0100 . . 235 597 32 HIS HE1 H 8.7700 . . 236 598 33 TRP N N 121.0900 . . 237 598 33 TRP H H 8.7500 . . 238 598 33 TRP CA C 65.8200 . . 239 598 33 TRP HA H 4.5700 . . 240 598 33 TRP CB C 29.2100 . . 241 598 33 TRP HB2 H 3.3200 . . 242 598 33 TRP HB3 H 3.00 . . 243 598 33 TRP CD1 C 126.3500 . . 244 598 33 TRP HD1 H 6.2700 . . 245 598 33 TRP NE1 N 131.3000 . . 246 598 33 TRP HE1 H 10.9000 . . 247 598 33 TRP CZ2 C 112.6900 . . 248 598 33 TRP HZ2 H 6.7800 . . 249 598 33 TRP CZ3 C 120.5700 . . 250 598 33 TRP HZ3 H 6.7500 . . 251 598 33 TRP HE3 H 7.0400 . . 252 598 33 TRP CH2 C 123.0600 . . 253 598 33 TRP HH2 H 7.5100 . . 254 599 34 LYS N N 121.0900 . . 255 599 34 LYS H H 8.1600 . . 256 599 34 LYS C C 177.900 . . 257 599 34 LYS CA C 60.1200 . . 258 599 34 LYS HA H 3.2700 . . 259 599 34 LYS CB C 32.0600 . . 260 599 34 LYS HB2 H 1.8800 . . 261 599 34 LYS CG C 25.2500 . . 262 599 34 LYS HG2 H 1.4900 . . 263 599 34 LYS HG3 H 1.3000 . . 264 599 34 LYS HE2 H 3.2500 . . 265 599 34 LYS HE3 H 3.2500 . . 266 600 35 ASN N N 115.6900 . . 267 600 35 ASN H H 8.0800 . . 268 600 35 ASN C C 177.400 . . 269 600 35 ASN CA C 55.6300 . . 270 600 35 ASN HA H 4.3200 . . 271 600 35 ASN CB C 37.7800 . . 272 600 35 ASN HB2 H 2.8600 . . 273 600 35 ASN HB3 H 2.6700 . . 274 600 35 ASN ND2 N 112.057 . . 275 600 35 ASN HD21 H 6.8800 . . 276 600 35 ASN HD22 H 7.6100 . . 277 601 36 CYS N N 122.1100 . . 278 601 36 CYS H H 8.0200 . . 279 601 36 CYS C C 175.900 . . 280 601 36 CYS CA C 61.9700 . . 281 601 36 CYS HA H 3.8500 . . 282 601 36 CYS CB C 26.1700 . . 283 601 36 CYS HB2 H 2.6700 . . 284 602 37 ALA N N 121.0900 . . 285 602 37 ALA H H 8.5100 . . 286 602 37 ALA C C 180.100 . . 287 602 37 ALA CA C 54.4000 . . 288 602 37 ALA HA H 3.4400 . . 289 602 37 ALA CB C 15.7100 . . 290 602 37 ALA HB H 0.2100 . . 291 603 38 ARG N N 119.0300 . . 292 603 38 ARG H H 8.1000 . . 293 603 38 ARG C C 181.000 . . 294 603 38 ARG CA C 58.7200 . . 295 603 38 ARG HA H 4.3800 . . 296 603 38 ARG CB C 29.0800 . . 297 603 38 ARG HB2 H 1.8800 . . 298 603 38 ARG HB3 H 1.8300 . . 299 603 38 ARG CG C 27.0700 . . 300 603 38 ARG HG2 H 1.7500 . . 301 603 38 ARG HG3 H 1.8200 . . 302 603 38 ARG CD C 42.8400 . . 303 603 38 ARG HD2 H 3.3000 . . 304 603 38 ARG HD3 H 3.1100 . . 305 604 39 LYS N N 122.1100 . . 306 604 39 LYS H H 7.6200 . . 307 604 39 LYS C C 178.300 . . 308 604 39 LYS CA C 59.0100 . . 309 604 39 LYS HA H 4.0300 . . 310 604 39 LYS CB C 31.4600 . . 311 604 39 LYS HB2 H 1.9900 . . 312 604 39 LYS CG C 25.3100 . . 313 604 39 LYS HG2 H 1.6700 . . 314 604 39 LYS HG3 H 1.6100 . . 315 604 39 LYS CD C 29.0500 . . 316 604 39 LYS HD2 H 1.4600 . . 317 604 39 LYS HD3 H 1.4600 . . 318 605 40 LEU N N 118.0000 . . 319 605 40 LEU H H 7.5300 . . 320 605 40 LEU C C 176.400 . . 321 605 40 LEU CA C 55.0100 . . 322 605 40 LEU HA H 4.2200 . . 323 605 40 LEU CB C 42.0700 . . 324 605 40 LEU HB2 H 1.9700 . . 325 605 40 LEU HB3 H 1.5900 . . 326 605 40 LEU CG C 25.8300 . . 327 605 40 LEU HG H 1.8900 . . 328 605 40 LEU CD1 C 25.8300 . . 329 605 40 LEU HD1 H 0.7500 . . 330 605 40 LEU CD2 C 22.3800 . . 331 605 40 LEU HD2 H 0.8300 . . 332 606 41 GLY N N 105.4900 . . 333 606 41 GLY H H 7.6700 . . 334 606 41 GLY C C 174.700 . . 335 606 41 GLY CA C 44.7800 . . 336 606 41 GLY HA2 H 4.1500 . . 337 606 41 GLY HA3 H 3.6000 . . 338 607 42 PHE N N 120.0800 . . 339 607 42 PHE H H 7.9200 . . 340 607 42 PHE C C 176.500 . . 341 607 42 PHE CA C 57.9400 . . 342 607 42 PHE HA H 4.7100 . . 343 607 42 PHE CB C 39.0100 . . 344 607 42 PHE HB2 H 2.8800 . . 345 607 42 PHE HB3 H 2.4400 . . 346 607 42 PHE HD1 H 7.2400 . . 347 607 42 PHE HD2 H 7.2400 . . 348 607 42 PHE HE1 H 7.1900 . . 349 607 42 PHE HE2 H 7.1900 . . 350 607 42 PHE HZ H 6.8900 . . 351 608 43 THR N N 112.9200 . . 352 608 43 THR H H 8.6500 . . 353 608 43 THR C C 175.400 . . 354 608 43 THR CA C 59.8900 . . 355 608 43 THR HA H 4.4600 . . 356 608 43 THR CB C 70.6700 . . 357 608 43 THR HB H 4.7600 . . 358 608 43 THR CG2 C 21.9300 . . 359 608 43 THR HG2 H 1.2900 . . 360 609 44 GLN N N 121.3400 . . 361 609 44 GLN H H 9.0100 . . 362 609 44 GLN C C 177.600 . . 363 609 44 GLN CA C 58.9600 . . 364 609 44 GLN HA H 3.8700 . . 365 609 44 GLN CB C 28.0100 . . 366 609 44 GLN HB2 H 2.2600 . . 367 609 44 GLN HB3 H 2.1100 . . 368 609 44 GLN CG C 33.3900 . . 369 609 44 GLN HG2 H 2.4600 . . 370 609 44 GLN HG3 H 2.3100 . . 371 609 44 GLN HE21 H 7.56 . . 372 609 44 GLN HE22 H 6.28 . . 373 610 45 SER N N 112.7200 . . 374 610 45 SER H H 8.4100 . . 375 610 45 SER C C 177.700 . . 376 610 45 SER CA C 61.1800 . . 377 610 45 SER HA H 4.3300 . . 378 610 45 SER CB C 62.3800 . . 379 610 45 SER HB2 H 3.9500 . . 380 611 46 GLN N N 121.8600 . . 381 611 46 GLN H H 7.6100 . . 382 611 46 GLN HA H 4.2300 . . 383 611 46 GLN HB2 H 2.6900 . . 384 612 47 ILE N N 121.4400 . . 385 612 47 ILE H H 8.1500 . . 386 612 47 ILE CA C 65.7900 . . 387 612 47 ILE HA H 3.3100 . . 388 612 47 ILE CB C 38.1000 . . 389 612 47 ILE HB H 1.8100 . . 390 612 47 ILE HG12 H 1.6000 . . 391 612 47 ILE HG13 H 1.8000 . . 392 612 47 ILE CG2 C 16.7300 . . 393 612 47 ILE HG2 H 0.3200 . . 394 612 47 ILE CD1 C 13.5000 . . 395 612 47 ILE HD1 H 0.4500 . . 396 613 48 ASP CA C 57.6600 . . 397 613 48 ASP HA H 4.6600 . . 398 613 48 ASP CB C 39.8500 . . 399 613 48 ASP HB2 H 2.7300 . . 400 614 49 GLU N N 124.9600 . . 401 614 49 GLU H H 8.1700 . . 402 614 49 GLU CA C 59.5800 . . 403 614 49 GLU HA H 4.0500 . . 404 614 49 GLU CB C 29.3500 . . 405 614 49 GLU HB2 H 2.4300 . . 406 614 49 GLU HB3 H 2.2400 . . 407 614 49 GLU CG C 35.0900 . . 408 614 49 GLU HG2 H 2.5400 . . 409 615 50 ILE N N 120.8300 . . 410 615 50 ILE H H 8.1100 . . 411 615 50 ILE C C 177.100 . . 412 615 50 ILE CA C 65.6800 . . 413 615 50 ILE HA H 3.5200 . . 414 615 50 ILE CB C 37.0400 . . 415 615 50 ILE HB H 1.9000 . . 416 615 50 ILE HG12 H 0.7700 . . 417 615 50 ILE HG13 H 0.7700 . . 418 615 50 ILE CG2 C 17.0000 . . 419 615 50 ILE HG2 H 0.4700 . . 420 615 50 ILE CD1 C 12.9900 . . 421 615 50 ILE HD1 H 0.5000 . . 422 616 51 ASP N N 118.0000 . . 423 616 51 ASP H H 7.4500 . . 424 616 51 ASP C C 178.300 . . 425 616 51 ASP CA C 58.4200 . . 426 616 51 ASP HA H 4.2500 . . 427 616 51 ASP CB C 42.5700 . . 428 616 51 ASP HB2 H 2.8500 . . 429 616 51 ASP HB3 H 2.6800 . . 430 617 52 HIS N N 116.7100 . . 431 617 52 HIS H H 8.5300 . . 432 617 52 HIS C C 177.500 . . 433 617 52 HIS CA C 58.1000 . . 434 617 52 HIS HA H 4.5100 . . 435 617 52 HIS CB C 27.4400 . . 436 617 52 HIS HB2 H 3.5300 . . 437 617 52 HIS HD2 H 7.4400 . . 438 617 52 HIS HE1 H 8.6300 . . 439 618 53 ASP N N 123.1400 . . 440 618 53 ASP H H 8.7200 . . 441 618 53 ASP C C 177.400 . . 442 618 53 ASP CA C 56.2300 . . 443 618 53 ASP HA H 4.5100 . . 444 618 53 ASP CB C 36.7500 . . 445 618 53 ASP HB2 H 3.6000 . . 446 618 53 ASP HB3 H 3.2000 . . 447 619 54 TYR N N 121.3400 . . 448 619 54 TYR H H 8.9300 . . 449 619 54 TYR C C 180.200 . . 450 619 54 TYR CA C 58.2700 . . 451 619 54 TYR HA H 3.9000 . . 452 619 54 TYR CB C 37.5400 . . 453 619 54 TYR HB2 H 3.7500 . . 454 619 54 TYR HB3 H 2.6000 . . 455 619 54 TYR CD1 C 129.5400 . . 456 619 54 TYR CD2 C 129.5400 . . 457 619 54 TYR HD1 H 6.1900 . . 458 619 54 TYR HD2 H 6.1900 . . 459 619 54 TYR CE1 C 117.5700 . . 460 619 54 TYR CE2 C 117.5700 . . 461 619 54 TYR HE1 H 6.0500 . . 462 619 54 TYR HE2 H 6.0500 . . 463 620 55 GLU N N 119.5300 . . 464 620 55 GLU H H 8.1200 . . 465 620 55 GLU C C 179.500 . . 466 620 55 GLU CA C 58.8200 . . 467 620 55 GLU HA H 4.3500 . . 468 620 55 GLU CB C 28.9600 . . 469 620 55 GLU HB2 H 2.3900 . . 470 620 55 GLU HB3 H 2.2400 . . 471 620 55 GLU CG C 35.8400 . . 472 620 55 GLU HG2 H 2.5100 . . 473 620 55 GLU HG3 H 2.37 . . 474 621 56 ARG N N 123.5000 . . 475 621 56 ARG H H 8.7600 . . 476 621 56 ARG C C 177.900 . . 477 621 56 ARG CA C 58.8600 . . 478 621 56 ARG HA H 4.0800 . . 479 621 56 ARG CB C 30.0400 . . 480 621 56 ARG HB2 H 2.2100 . . 481 621 56 ARG HB3 H 1.9400 . . 482 621 56 ARG CG C 26.0900 . . 483 621 56 ARG HG2 H 1.65 . . 484 621 56 ARG HG3 H 1.89 . . 485 621 56 ARG CD C 43.5900 . . 486 621 56 ARG HD2 H 3.40 . . 487 621 56 ARG HD3 H 3.19 . . 488 622 57 ASP N N 115.9400 . . 489 622 57 ASP H H 7.7100 . . 490 622 57 ASP C C 176.200 . . 491 622 57 ASP CA C 53.7700 . . 492 622 57 ASP HA H 4.9800 . . 493 622 57 ASP CB C 40.2800 . . 494 622 57 ASP HB2 H 3.1300 . . 495 622 57 ASP HB3 H 2.8000 . . 496 623 58 GLY N N 109.7600 . . 497 623 58 GLY H H 7.8800 . . 498 623 58 GLY CA C 46.7100 . . 499 623 58 GLY HA2 H 4.2200 . . 500 623 58 GLY HA3 H 3.9800 . . 501 624 59 LEU N N 119.6400 . . 502 624 59 LEU H H 7.9300 . . 503 624 59 LEU C C 178.400 . . 504 624 59 LEU CA C 58.1800 . . 505 624 59 LEU HA H 3.7000 . . 506 624 59 LEU CB C 42.1700 . . 507 624 59 LEU HB2 H 0.7900 . . 508 624 59 LEU CG C 26.56 . . 509 624 59 LEU HG H 0.8700 . . 510 624 59 LEU CD1 C 22.65 . . 511 624 59 LEU HD1 H -0.14 . . 512 624 59 LEU CD2 C 22.77 . . 513 624 59 LEU HD2 H -0.17 . . 514 625 60 LYS N N 114.9300 . . 515 625 60 LYS H H 7.7600 . . 516 625 60 LYS C C 178.500 . . 517 625 60 LYS CA C 60.2200 . . 518 625 60 LYS HA H 3.6300 . . 519 625 60 LYS CB C 32.0900 . . 520 625 60 LYS HB2 H 1.9000 . . 521 625 60 LYS HB3 H 1.54 . . 522 626 61 GLU N N 119.8000 . . 523 626 61 GLU H H 7.7300 . . 524 626 61 GLU C C 178.00 . . 525 626 61 GLU CA C 58.5300 . . 526 626 61 GLU HA H 4.2000 . . 527 626 61 GLU CB C 28.47 . . 528 626 61 GLU HB2 H 2.0800 . . 529 626 61 GLU HB3 H 1.9700 . . 530 626 61 GLU CG C 34.67 . . 531 626 61 GLU HG2 H 2.4900 . . 532 626 61 GLU HG3 H 2.3400 . . 533 627 62 LYS N N 120.3100 . . 534 627 62 LYS H H 8.3900 . . 535 627 62 LYS C C 180.000 . . 536 627 62 LYS CA C 59.4700 . . 537 627 62 LYS HA H 4.0300 . . 538 627 62 LYS CB C 32.4100 . . 539 627 62 LYS HB2 H 1.8900 . . 540 627 62 LYS HB3 H 1.6500 . . 541 627 62 LYS CG C 25.7400 . . 542 627 62 LYS HG2 H 1.44 . . 543 627 62 LYS CE C 42.1300 . . 544 627 62 LYS HE2 H 3.0300 . . 545 627 62 LYS HE3 H 3.0300 . . 546 628 63 VAL N N 120.0600 . . 547 628 63 VAL H H 7.9100 . . 548 628 63 VAL CA C 66.7500 . . 549 628 63 VAL HA H 3.5100 . . 550 628 63 VAL CB C 31.2600 . . 551 628 63 VAL HB H 1.9800 . . 552 628 63 VAL CG1 C 23.1000 . . 553 628 63 VAL HG1 H 0.9700 . . 554 628 63 VAL CG2 C 23.10 . . 555 628 63 VAL HG2 H 0.7800 . . 556 629 64 TYR N N 120.8300 . . 557 629 64 TYR H H 8.2700 . . 558 629 64 TYR C C 177.0000 . . 559 629 64 TYR CA C 60.7700 . . 560 629 64 TYR HA H 4.0500 . . 561 629 64 TYR CB C 38.4900 . . 562 629 64 TYR HB2 H 3.3400 . . 563 629 64 TYR HB3 H 2.9800 . . 564 629 64 TYR CD1 C 133.0200 . . 565 629 64 TYR CD2 C 133.0200 . . 566 629 64 TYR HD1 H 7.1000 . . 567 629 64 TYR HD2 H 7.1000 . . 568 629 64 TYR CE1 C 118.7 . . 569 629 64 TYR CE2 C 118.7 . . 570 629 64 TYR HE1 H 6.8500 . . 571 629 64 TYR HE2 H 6.8500 . . 572 630 65 GLN N N 117.4900 . . 573 630 65 GLN H H 8.8400 . . 574 630 65 GLN CA C 58.7300 . . 575 630 65 GLN HA H 3.8500 . . 576 630 65 GLN CB C 27.7800 . . 577 630 65 GLN HB2 H 2.6700 . . 578 630 65 GLN HB3 H 2.5300 . . 579 630 65 GLN CG C 33.8800 . . 580 630 65 GLN HG2 H 2.6700 . . 581 630 65 GLN HG3 H 2.5300 . . 582 630 65 GLN NE2 N 111.8600 . . 583 630 65 GLN HE21 H 7.7500 . . 584 630 65 GLN HE22 H 7.7500 . . 585 631 66 MET N N 120.8300 . . 586 631 66 MET H H 7.8300 . . 587 631 66 MET CA C 59.3200 . . 588 631 66 MET HA H 4.0600 . . 589 631 66 MET CB C 32.4000 . . 590 631 66 MET HB2 H 2.2600 . . 591 631 66 MET HG2 H 2.4100 . . 592 631 66 MET HG3 H 2.7300 . . 593 631 66 MET CE C 16.9900 . . 594 631 66 MET HE H 1.92 . . 595 632 67 LEU N N 120.8300 . . 596 632 67 LEU H H 8.1200 . . 597 632 67 LEU C C 178.300 . . 598 632 67 LEU CA C 57.9800 . . 599 632 67 LEU HA H 4.0200 . . 600 632 67 LEU CB C 41.8300 . . 601 632 67 LEU HB2 H 1.7900 . . 602 632 67 LEU HB3 H 1.3500 . . 603 632 67 LEU HG H 1.6300 . . 604 632 67 LEU CD1 C 23.1100 . . 605 632 67 LEU HD1 H 0.4100 . . 606 632 67 LEU CD2 C 25.3600 . . 607 632 67 LEU HD2 H 0.6100 . . 608 633 68 GLN N N 118.5100 . . 609 633 68 GLN H H 8.5600 . . 610 633 68 GLN C C 177.6000 . . 611 633 68 GLN CA C 60.1500 . . 612 633 68 GLN HA H 3.6600 . . 613 633 68 GLN CB C 28.8900 . . 614 633 68 GLN HB2 H 1.9500 . . 615 633 68 GLN HB3 H 1.8000 . . 616 633 68 GLN CG C 34.3400 . . 617 633 68 GLN HG2 H 2.1200 . . 618 633 68 GLN HG3 H 1.8600 . . 619 633 68 GLN NE2 N 108.9300 . . 620 633 68 GLN HE21 H 6.60 . . 621 633 68 GLN HE22 H 5.95 . . 622 634 69 LYS N N 117.7400 . . 623 634 69 LYS H H 8.1800 . . 624 634 69 LYS C C 178.900 . . 625 634 69 LYS CA C 59.4400 . . 626 634 69 LYS HA H 3.9500 . . 627 634 69 LYS CB C 32.1500 . . 628 634 69 LYS HB2 H 1.9300 . . 629 634 69 LYS CG C 25.7200 . . 630 634 69 LYS HG2 H 1.4900 . . 631 634 69 LYS CE C 42.2100 . . 632 634 69 LYS HE2 H 3.0000 . . 633 634 69 LYS HE3 H 3.0000 . . 634 635 70 TRP N N 121.8600 . . 635 635 70 TRP H H 7.9400 . . 636 635 70 TRP C C 177.5000 . . 637 635 70 TRP CA C 62.5700 . . 638 635 70 TRP HA H 4.0700 . . 639 635 70 TRP CB C 28.8300 . . 640 635 70 TRP HB2 H 3.5800 . . 641 635 70 TRP HB3 H 3.2500 . . 642 635 70 TRP CD1 C 126.8900 . . 643 635 70 TRP HD1 H 7.2700 . . 644 635 70 TRP NE1 N 131.7500 . . 645 635 70 TRP HE1 H 11.2300 . . 646 635 70 TRP CZ2 C 113.3400 . . 647 635 70 TRP HZ2 H 7.2800 . . 648 635 70 TRP HZ3 H 6.8800 . . 649 635 70 TRP HE3 H 7.5200 . . 650 635 70 TRP CH2 C 123.200 . . 651 635 70 TRP HH2 H 7.0600 . . 652 636 71 VAL N N 119.2200 . . 653 636 71 VAL H H 8.7800 . . 654 636 71 VAL C C 178.1000 . . 655 636 71 VAL CA C 66.2700 . . 656 636 71 VAL HA H 3.2400 . . 657 636 71 VAL CB C 31.4700 . . 658 636 71 VAL HB H 2.3500 . . 659 636 71 VAL CG2 C 23.3100 . . 660 636 71 VAL HG2 H 1.4300 . . 661 636 71 VAL CG1 C 22.5100 . . 662 636 71 VAL HG1 H 0.9900 . . 663 637 72 MET N N 115.9400 . . 664 637 72 MET H H 8.2000 . . 665 637 72 MET C C 178.700 . . 666 637 72 MET CA C 57.7000 . . 667 637 72 MET HA H 4.1200 . . 668 637 72 MET CB C 31.6900 . . 669 637 72 MET HB2 H 2.0800 . . 670 637 72 MET CG C 32.36 . . 671 637 72 MET HG2 H 2.7700 . . 672 637 72 MET HG3 H 2.6500 . . 673 637 72 MET HE H 2.0900 . . 674 638 73 ARG N N 119.5400 . . 675 638 73 ARG H H 7.7700 . . 676 638 73 ARG C C 178.5000 . . 677 638 73 ARG CA C 58.4300 . . 678 638 73 ARG HA H 4.1000 . . 679 638 73 ARG CB C 30.2600 . . 680 638 73 ARG HB2 H 1.8600 . . 681 638 73 ARG HB3 H 1.6900 . . 682 638 73 ARG CG C 27.1900 . . 683 638 73 ARG HG2 H 1.4900 . . 684 638 73 ARG CD C 43.4700 . . 685 638 73 ARG HD2 H 3.1900 . . 686 638 73 ARG HD3 H 3.1900 . . 687 639 74 GLU N N 118.5100 . . 688 639 74 GLU H H 8.3400 . . 689 639 74 GLU C C 179.1000 . . 690 639 74 GLU CA C 56.7900 . . 691 639 74 GLU HA H 3.8800 . . 692 639 74 GLU CB C 28.0100 . . 693 639 74 GLU HB2 H 1.4500 . . 694 639 74 GLU HB3 H 0.9300 . . 695 639 74 GLU CG C 33.88 . . 696 639 74 GLU HG2 H 1.54 . . 697 639 74 GLU HG3 H 1.33 . . 698 640 75 GLY N N 108.8900 . . 699 640 75 GLY H H 8.3900 . . 700 640 75 GLY C C 174.1000 . . 701 640 75 GLY CA C 45.5200 . . 702 640 75 GLY HA2 H 3.8400 . . 703 640 75 GLY HA3 H 3.660 . . 704 641 76 ILE N N 117.23 . . 705 641 76 ILE H H 6.91 . . 706 641 76 ILE C C 176.7000 . . 707 641 76 ILE CA C 62.1500 . . 708 641 76 ILE HA H 4.0900 . . 709 641 76 ILE CB C 38.0600 . . 710 641 76 ILE HB H 1.9400 . . 711 641 76 ILE CG1 C 27.7100 . . 712 641 76 ILE HG12 H 1.5400 . . 713 641 76 ILE HG13 H 1.3000 . . 714 641 76 ILE CG2 C 17.6100 . . 715 641 76 ILE HG2 H 0.94 . . 716 641 76 ILE CD1 C 13.4300 . . 717 641 76 ILE HD1 H 0.9100 . . 718 642 77 LYS N N 118.6100 . . 719 642 77 LYS H H 7.5400 . . 720 642 77 LYS C C 176.7000 . . 721 642 77 LYS CA C 56.4100 . . 722 642 77 LYS HA H 4.2900 . . 723 642 77 LYS CB C 32.8000 . . 724 642 77 LYS HB2 H 1.9800 . . 725 642 77 LYS HB3 H 1.8400 . . 726 642 77 LYS CG C 25.2000 . . 727 642 77 LYS HG2 H 1.4100 . . 728 642 77 LYS CD C 29.1700 . . 729 642 77 LYS HD2 H 1.4100 . . 730 642 77 LYS HD3 H 1.4100 . . 731 642 77 LYS CE C 42.1000 . . 732 642 77 LYS HE2 H 2.9400 . . 733 642 77 LYS HE3 H 2.9400 . . 734 643 78 GLY N N 107.1200 . . 735 643 78 GLY H H 7.5800 . . 736 643 78 GLY C C 173.5000 . . 737 643 78 GLY CA C 45.3100 . . 738 643 78 GLY HA2 H 4.1000 . . 739 644 79 ALA N N 124.9400 . . 740 644 79 ALA H H 8.5400 . . 741 644 79 ALA C C 179.3000 . . 742 644 79 ALA CA C 54.0400 . . 743 644 79 ALA HA H 4.2300 . . 744 644 79 ALA CB C 18.8100 . . 745 644 79 ALA HB H 1.5800 . . 746 645 80 THR N N 119.0900 . . 747 645 80 THR H H 8.5600 . . 748 645 80 THR C C 175.9000 . . 749 645 80 THR HA H 3.9600 . . 750 645 80 THR CB C 67.5600 . . 751 645 80 THR HB H 4.2000 . . 752 645 80 THR CG2 C 23.7300 . . 753 645 80 THR HG2 H 1.2500 . . 754 646 81 VAL N N 120.5700 . . 755 646 81 VAL H H 8.7300 . . 756 646 81 VAL C C 177.9000 . . 757 646 81 VAL CA C 65.9800 . . 758 646 81 VAL HA H 3.8100 . . 759 646 81 VAL CB C 30.5900 . . 760 646 81 VAL HB H 1.8800 . . 761 646 81 VAL CG1 C 24.4000 . . 762 646 81 VAL HG1 H 0.96 . . 763 646 81 VAL CG2 C 24.0200 . . 764 646 81 VAL HG2 H 1.1100 . . 765 647 82 GLY N N 110.3200 . . 766 647 82 GLY H H 8.1300 . . 767 647 82 GLY C C 176.100 . . 768 647 82 GLY CA C 47.8400 . . 769 647 82 GLY HA2 H 3.8700 . . 770 647 82 GLY HA3 H 3.66 . . 771 648 83 LYS N N 123.5400 . . 772 648 83 LYS H H 7.8600 . . 773 648 83 LYS C C 179.4000 . . 774 648 83 LYS CA C 59.1100 . . 775 648 83 LYS HA H 4.1900 . . 776 648 83 LYS CB C 31.8800 . . 777 648 83 LYS HB2 H 2.1400 . . 778 648 83 LYS HB3 H 2.0100 . . 779 648 83 LYS CG C 25.2100 . . 780 648 83 LYS HG2 H 1.4900 . . 781 648 83 LYS HG3 H 1.4900 . . 782 649 84 LEU N N 122.5900 . . 783 649 84 LEU H H 7.8800 . . 784 649 84 LEU C C 177.4000 . . 785 649 84 LEU CA C 57.8300 . . 786 649 84 LEU HA H 4.4200 . . 787 649 84 LEU CB C 41.1600 . . 788 649 84 LEU HB2 H 2.4200 . . 789 649 84 LEU HB3 H 1.5200 . . 790 649 84 LEU CD1 C 22.2000 . . 791 649 84 LEU HD1 H 1.0300 . . 792 649 84 LEU CD2 C 26.3200 . . 793 649 84 LEU HD2 H 1.1000 . . 794 650 85 ALA N N 121.3400 . . 795 650 85 ALA H H 8.6200 . . 796 650 85 ALA C C 180.3000 . . 797 650 85 ALA CA C 55.2900 . . 798 650 85 ALA HA H 3.9700 . . 799 650 85 ALA CB C 17.6100 . . 800 650 85 ALA HB H 1.5900 . . 801 651 86 GLN N N 116.2000 . . 802 651 86 GLN H H 7.6300 . . 803 651 86 GLN C C 177.2000 . . 804 651 86 GLN CA C 57.7900 . . 805 651 86 GLN HA H 4.2300 . . 806 651 86 GLN CB C 28.5000 . . 807 651 86 GLN HB2 H 2.2800 . . 808 651 86 GLN CG C 33.7700 . . 809 651 86 GLN HG2 H 2.62 . . 810 651 86 GLN HG3 H 2.52 . . 811 651 86 GLN NE2 N 111.5500 . . 812 651 86 GLN HE21 H 7.4000 . . 813 651 86 GLN HE22 H 6.800 . . 814 652 87 ALA N N 121.4200 . . 815 652 87 ALA H H 7.9400 . . 816 652 87 ALA C C 179.0000 . . 817 652 87 ALA CA C 52.4400 . . 818 652 87 ALA HA H 4.5900 . . 819 652 87 ALA CB C 19.5100 . . 820 652 87 ALA HB H 1.7200 . . 821 653 88 LEU N N 119.8400 . . 822 653 88 LEU H H 7.6800 . . 823 653 88 LEU C C 179.2000 . . 824 653 88 LEU CA C 58.4500 . . 825 653 88 LEU HA H 4.1100 . . 826 653 88 LEU CB C 41.8200 . . 827 653 88 LEU HB2 H 1.9800 . . 828 653 88 LEU HB3 H 1.6400 . . 829 653 88 LEU CD1 C 25.6500 . . 830 653 88 LEU HD1 H 0.9800 . . 831 653 88 LEU CD2 C 24.8000 . . 832 653 88 LEU HD2 H 0.9500 . . 833 654 89 HIS N N 113.3700 . . 834 654 89 HIS H H 8.3600 . . 835 654 89 HIS C C 175.0000 . . 836 654 89 HIS CA C 56.7700 . . 837 654 89 HIS HA H 4.7400 . . 838 654 89 HIS CB C 27.5500 . . 839 654 89 HIS HB2 H 3.4200 . . 840 654 89 HIS HB3 H 3.4200 . . 841 655 90 GLN N N 117.4900 . . 842 655 90 GLN H H 8.1100 . . 843 655 90 GLN C C 175.4000 . . 844 655 90 GLN CA C 55.7000 . . 845 655 90 GLN HA H 4.4700 . . 846 655 90 GLN CB C 30.0700 . . 847 655 90 GLN HB2 H 2.1600 . . 848 655 90 GLN HB3 H 2.3300 . . 849 655 90 GLN CG C 34.1900 . . 850 655 90 GLN HG2 H 2.2900 . . 851 655 90 GLN HG3 H 2.1300 . . 852 656 91 CYS N N 117.5000 . . 853 656 91 CYS H H 7.6900 . . 854 656 91 CYS C C 174.0000 . . 855 656 91 CYS CA C 58.1000 . . 856 656 91 CYS HA H 4.9200 . . 857 656 91 CYS CB C 29.1500 . . 858 656 91 CYS HB2 H 3.3300 . . 859 656 91 CYS HB3 H 3.0000 . . 860 657 92 SER N N 121.3400 . . 861 657 92 SER H H 9.4100 . . 862 657 92 SER CA C 57.1200 . . 863 657 92 SER HA H 4.6800 . . 864 657 92 SER CB C 65.3100 . . 865 657 92 SER HB2 H 4.3700 . . 866 657 92 SER HB3 H 4.05 . . 867 658 93 ARG N N 121.3400 . . 868 658 93 ARG H H 8.5600 . . 869 658 93 ARG C C 178.1000 . . 870 658 93 ARG CA C 59.9200 . . 871 658 93 ARG HA H 3.6500 . . 872 658 93 ARG CB C 30.2100 . . 873 658 93 ARG HB2 H 1.6400 . . 874 658 93 ARG HB3 H 1.3500 . . 875 658 93 ARG HG2 H 1.0000 . . 876 658 93 ARG HG3 H 0.8300 . . 877 658 93 ARG CD C 43.5600 . . 878 658 93 ARG HD2 H 2.7800 . . 879 658 93 ARG HD3 H 2.7800 . . 880 659 94 ILE N N 117.7400 . . 881 659 94 ILE H H 7.9700 . . 882 659 94 ILE C C 177.0000 . . 883 659 94 ILE CA C 64.1600 . . 884 659 94 ILE HA H 3.7000 . . 885 659 94 ILE CB C 37.1200 . . 886 659 94 ILE HB H 1.8000 . . 887 659 94 ILE CG1 C 29.9000 . . 888 659 94 ILE HG12 H 1.5000 . . 889 659 94 ILE HG13 H 1.2100 . . 890 659 94 ILE CG2 C 17.200 . . 891 659 94 ILE HG2 H 0.7600 . . 892 659 94 ILE CD1 C 13.1000 . . 893 659 94 ILE HD1 H 0.8000 . . 894 660 95 ASP N N 121.0900 . . 895 660 95 ASP H H 7.8000 . . 896 660 95 ASP CA C 57.8900 . . 897 660 95 ASP HA H 4.4200 . . 898 660 95 ASP CB C 40.8400 . . 899 660 95 ASP HB2 H 3.2100 . . 900 661 96 LEU N N 120.0600 . . 901 661 96 LEU H H 8.0600 . . 902 661 96 LEU CA C 57.4900 . . 903 661 96 LEU HA H 4.2600 . . 904 661 96 LEU CB C 41.4800 . . 905 661 96 LEU HB2 H 2.0400 . . 906 661 96 LEU HB3 H 1.6800 . . 907 661 96 LEU HD1 H 0.9100 . . 908 661 96 LEU HD2 H 0.9100 . . 909 662 97 LEU N N 121.0900 . . 910 662 97 LEU H H 8.7700 . . 911 662 97 LEU C C 179.1000 . . 912 662 97 LEU CA C 58.4000 . . 913 662 97 LEU HA H 3.8000 . . 914 662 97 LEU CB C 41.2500 . . 915 662 97 LEU HB2 H 1.1000 . . 916 662 97 LEU HB3 H 1.9000 . . 917 662 97 LEU HD1 H 0.7700 . . 918 662 97 LEU HD2 H 0.7700 . . 919 663 98 SER N N 114.4000 . . 920 663 98 SER H H 8.3300 . . 921 663 98 SER C C 176.1000 . . 922 663 98 SER HA H 4.0300 . . 923 663 98 SER CB C 61.6400 . . 924 663 98 SER HB2 H 4.3300 . . 925 663 98 SER HB3 H 4.1500 . . 926 664 99 SER N N 121.0900 . . 927 664 99 SER H H 7.3100 . . 928 664 99 SER C C 175.4000 . . 929 664 99 SER CA C 60.4500 . . 930 664 99 SER HA H 3.2600 . . 931 664 99 SER HB2 H 2.4500 . . 932 665 100 LEU N N 119.3400 . . 933 665 100 LEU H H 7.4200 . . 934 665 100 LEU C C 176.9000 . . 935 665 100 LEU CA C 56.2700 . . 936 665 100 LEU HA H 3.9200 . . 937 665 100 LEU CB C 42.5400 . . 938 665 100 LEU HB2 H 1.9100 . . 939 665 100 LEU HB3 H 1.3000 . . 940 665 100 LEU CD1 C 26.4500 . . 941 665 100 LEU HD1 H 0.7700 . . 942 665 100 LEU CD2 C 22.3600 . . 943 665 100 LEU HD2 H 0.4100 . . 944 666 101 ILE N N 108.7400 . . 945 666 101 ILE H H 6.9600 . . 946 666 101 ILE C C 173.6000 . . 947 666 101 ILE CA C 59.8600 . . 948 666 101 ILE HA H 4.1900 . . 949 666 101 ILE CB C 36.8900 . . 950 666 101 ILE HB H 2.1500 . . 951 666 101 ILE CG1 C 26.7000 . . 952 666 101 ILE HG12 H 1.3800 . . 953 666 101 ILE HG13 H 1.2200 . . 954 666 101 ILE CG2 C 18.7600 . . 955 666 101 ILE HG2 H 0.7700 . . 956 666 101 ILE CD1 C 14.0300 . . 957 666 101 ILE HD1 H 0.8300 . . 958 667 102 TYR N N 120.0600 . . 959 667 102 TYR H H 6.6300 . . 960 667 102 TYR C C 173.2000 . . 961 667 102 TYR CA C 59.1600 . . 962 667 102 TYR HA H 4.1300 . . 963 667 102 TYR CB C 39.2100 . . 964 667 102 TYR HB2 H 3.1200 . . 965 667 102 TYR HB3 H 3.0100 . . 966 667 102 TYR CD1 C 133.4700 . . 967 667 102 TYR CD2 C 133.4700 . . 968 667 102 TYR HD1 H 7.2400 . . 969 667 102 TYR HD2 H 7.2400 . . 970 667 102 TYR CE1 C 117.6800 . . 971 667 102 TYR CE2 C 117.6800 . . 972 667 102 TYR HE1 H 6.6500 . . 973 667 102 TYR HE2 H 6.6500 . . 974 668 103 VAL N N 124.9400 . . 975 668 103 VAL H H 6.5400 . . 976 668 103 VAL CA C 60.4200 . . 977 668 103 VAL HA H 4.0700 . . 978 668 103 VAL CB C 34.5700 . . 979 668 103 VAL HB H 1.6900 . . 980 668 103 VAL CG1 C 20.85000 . . 981 668 103 VAL CG2 C 20.85000 . . 982 668 103 VAL HG1 H 0.7700 . . 983 668 103 VAL HG2 H 0.7700 . . 984 669 104 SER N N 121.0900 . . 985 669 104 SER H H 8.0800 . . 986 669 104 SER C C 174.9000 . . 987 669 104 SER CA C 57.9600 . . 988 669 104 SER HA H 4.1800 . . 989 669 104 SER CB C 64.1400 . . 990 669 104 SER HB2 H 3.9800 . . 991 669 104 SER HB3 H 3.9000 . . 992 670 105 GLN N N 122.6300 . . 993 670 105 GLN H H 8.4500 . . 994 670 105 GLN CA C 55.6800 . . 995 670 105 GLN HA H 4.3000 . . 996 670 105 GLN CB C 29.2900 . . 997 670 105 GLN HB2 H 2.0800 . . 998 670 105 GLN HB3 H 1.9300 . . 999 670 105 GLN CG C 33.6900 . . 1000 670 105 GLN HG2 H 2.3200 . . 1001 670 105 GLN HG3 H 2.3200 . . 1002 671 106 ASN N N 119.2900 . . 1003 671 106 ASN H H 8.2600 . . 1004 671 106 ASN CA C 52.9900 . . 1005 671 106 ASN HA H 4.6300 . . 1006 671 106 ASN CB C 38.5500 . . 1007 671 106 ASN HB2 H 2.7600 . . 1008 672 107 HIS N N 119.2900 . . 1009 672 107 HIS H H 8.3500 . . 1010 672 107 HIS CA C 55.0400 . . 1011 672 107 HIS HA H 4.6400 . . 1012 672 107 HIS CB C 28.8000 . . 1013 672 107 HIS HB2 H 3.2200 . . 1014 672 107 HIS HB3 H 3.0500 . . stop_ save_