data_17638 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of the Complete Internal Fusion Loop from Ebolavirus GP2 at pH 5.5 ; _BMRB_accession_number 17638 _BMRB_flat_file_name bmr17638.str _Entry_type original _Submission_date 2011-05-12 _Accession_date 2011-05-12 _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 Gregory S. M. . 2 Harada E. . . 3 Liang B. . . 4 Tamm L. K. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 286 "13C chemical shifts" 137 "15N chemical shifts" 48 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-07-22 update BMRB 'update entry citation' 2011-06-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17639 'Ebolavirus GP2 at pH 7.0"' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and function of the complete internal fusion loop from Ebolavirus glycoprotein 2.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21690393 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gregory Sonia M. . 2 Harada Erisa . . 3 Liang Binyong . . 4 Delos Sue E. . 5 White Judith M. . 6 Tamm Lukas K. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 108 _Journal_issue 27 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11211 _Page_last 11216 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ebolavirus Fusion Loop pH 5.5' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Ebolavirus Fusion Loop pH 5.5' $Ebolavirus_Fusion_Loop_pH_5.5 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_Ebolavirus_Fusion_Loop_pH_5.5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ebolavirus_Fusion_Loop_pH_5.5 _Molecular_mass 5947.741 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 54 _Mol_residue_sequence ; AQPKCNPNLHYWTTQDEGAA IGLAWIPYFGPAAEGIYIEG LMHNQDGLICGLRQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 507 ALA 2 508 GLN 3 509 PRO 4 510 LYS 5 511 CYS 6 512 ASN 7 513 PRO 8 514 ASN 9 515 LEU 10 516 HIS 11 517 TYR 12 518 TRP 13 519 THR 14 520 THR 15 521 GLN 16 522 ASP 17 523 GLU 18 524 GLY 19 525 ALA 20 526 ALA 21 527 ILE 22 528 GLY 23 529 LEU 24 530 ALA 25 531 TRP 26 532 ILE 27 533 PRO 28 534 TYR 29 535 PHE 30 536 GLY 31 537 PRO 32 538 ALA 33 539 ALA 34 540 GLU 35 541 GLY 36 542 ILE 37 543 TYR 38 544 ILE 39 545 GLU 40 546 GLY 41 547 LEU 42 548 MET 43 549 HIS 44 550 ASN 45 551 GLN 46 552 ASP 47 553 GLY 48 554 LEU 49 555 ILE 50 556 CYS 51 557 GLY 52 558 LEU 53 559 ARG 54 560 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-24 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17639 Ebolavirus_Fusion_Loop_pH_7.0 100.00 54 100.00 100.00 1.60e-31 BMRB 19383 entity 100.00 54 98.15 98.15 9.20e-31 PDB 2LCY "Nmr Structure Of The Complete Internal Fusion Loop From Ebolavirus Gp2 At Ph 5.5" 100.00 54 100.00 100.00 1.60e-31 PDB 2LCZ "Nmr Structure Of The Complete Internal Fusion Loop From Ebolavirus Gp2 At Ph 7.0" 100.00 54 100.00 100.00 1.60e-31 PDB 2MB1 "Nmr Structure Of The Complete Internal Fusion Loop Mutant I544a From Ebolavirus Gp2 At Ph 5.5" 100.00 54 98.15 98.15 9.20e-31 PDB 3CSY "Crystal Structure Of The Trimeric Prefusion Ebola Virus Glycoprotein In Complex With A Neutralizing Antibody From A Human Survi" 100.00 131 98.15 98.15 8.30e-31 GB AAA96744 "envelope glycoprotein [Zaire ebolavirus]" 100.00 676 100.00 100.00 4.21e-32 GB AAB37095 "virion spike glycoprotein [Zaire ebolavirus]" 100.00 676 98.15 98.15 2.94e-31 GB AAB81004 "glycoprotein [Zaire ebolavirus]" 100.00 676 100.00 100.00 4.21e-32 GB AAC54887 "virion spike glycoprotein [Zaire ebolavirus]" 100.00 676 100.00 100.00 4.21e-32 GB AAC57989 "virion spike glycoprotein [Zaire ebolavirus]" 100.00 676 100.00 100.00 4.84e-32 REF NP_066246 "spike glycoprotein [Zaire ebolavirus]" 100.00 676 100.00 100.00 4.21e-32 SP O11457 "RecName: Full=Envelope glycoprotein; AltName: Full=GP1,2; Short=GP; Contains: RecName: Full=GP1; Contains: RecName: Full=GP2; C" 100.00 676 100.00 100.00 4.84e-32 SP P87666 "RecName: Full=Envelope glycoprotein; AltName: Full=GP1,2; Short=GP; Contains: RecName: Full=GP1; Contains: RecName: Full=GP2; C" 100.00 676 98.15 98.15 2.94e-31 SP Q05320 "RecName: Full=Envelope glycoprotein; AltName: Full=GP1,2; Short=GP; Contains: RecName: Full=GP1; Contains: RecName: Full=GP2; C" 100.00 676 100.00 100.00 4.21e-32 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Ebolavirus_Fusion_Loop_pH_5.5 . . . . . . 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 $Ebolavirus_Fusion_Loop_pH_5.5 'recombinant technology' . Escherichia coli . pET41 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ebolavirus_Fusion_Loop_pH_5.5 0.5-1 mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium phosphate' 30 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type micelle _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ebolavirus_Fusion_Loop_pH_5.5 0.5-1 mM [U-15N] H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium phosphate' 30 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model NMRS _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 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' 50 . mM pH 5.5 . 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a 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' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D HNCO' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Ebolavirus Fusion Loop pH 5.5' _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 1 507 1 ALA HA H 4.101 0.004 1 2 507 1 ALA HB H 1.497 0.008 1 3 507 1 ALA CA C 51.725 0.034 1 4 507 1 ALA CB C 19.791 0.322 1 5 508 2 GLN H H 8.653 0.044 1 6 508 2 GLN HA H 4.647 0.016 1 7 508 2 GLN HB2 H 1.947 0.000 2 8 508 2 GLN HB3 H 1.956 0.003 2 9 508 2 GLN HG2 H 2.393 0.001 2 10 508 2 GLN HG3 H 2.393 0.001 2 11 508 2 GLN HE21 H 7.550 0.000 2 12 508 2 GLN HE22 H 6.866 0.000 2 13 508 2 GLN CA C 53.784 0.079 1 14 508 2 GLN CB C 29.282 0.000 1 15 508 2 GLN CG C 33.576 0.152 1 16 508 2 GLN N N 121.072 0.370 1 17 509 3 PRO HA H 4.418 0.006 1 18 509 3 PRO HB2 H 2.269 0.009 2 19 509 3 PRO HB3 H 1.930 0.008 2 20 509 3 PRO HG2 H 1.940 0.018 2 21 509 3 PRO HG3 H 1.940 0.018 2 22 509 3 PRO HD2 H 3.770 0.047 2 23 509 3 PRO HD3 H 3.651 0.013 2 24 509 3 PRO CA C 63.134 0.126 1 25 509 3 PRO CB C 32.527 0.739 1 26 509 3 PRO CD C 50.688 0.031 1 27 510 4 LYS H H 8.411 0.032 1 28 510 4 LYS HA H 4.294 0.015 1 29 510 4 LYS HB2 H 1.736 0.005 2 30 510 4 LYS HB3 H 1.729 0.012 2 31 510 4 LYS HG2 H 1.444 0.012 2 32 510 4 LYS HG3 H 1.444 0.012 2 33 510 4 LYS HD2 H 1.667 0.004 2 34 510 4 LYS HD3 H 1.667 0.004 2 35 510 4 LYS HE2 H 2.977 0.003 2 36 510 4 LYS HE3 H 2.977 0.003 2 37 510 4 LYS CA C 56.191 0.101 1 38 510 4 LYS CB C 33.280 0.079 1 39 510 4 LYS CG C 24.851 0.025 1 40 510 4 LYS CD C 29.036 0.062 1 41 510 4 LYS N N 121.601 0.318 1 42 511 5 CYS H H 8.354 0.035 1 43 511 5 CYS HA H 4.656 0.041 1 44 511 5 CYS HB2 H 3.074 0.000 2 45 511 5 CYS HB3 H 2.958 0.000 2 46 511 5 CYS CA C 55.144 0.110 1 47 511 5 CYS CB C 41.908 0.112 1 48 511 5 CYS N N 119.748 0.350 1 49 512 6 ASN H H 8.692 0.036 1 50 512 6 ASN HA H 4.981 0.011 1 51 512 6 ASN HB2 H 2.846 0.013 2 52 512 6 ASN HB3 H 2.706 0.013 2 53 512 6 ASN CA C 51.028 0.153 1 54 512 6 ASN CB C 39.064 0.084 1 55 512 6 ASN N N 122.726 0.365 1 56 513 7 PRO HA H 4.378 0.006 1 57 513 7 PRO HB2 H 2.179 0.006 2 58 513 7 PRO HG2 H 1.977 0.106 2 59 513 7 PRO HG3 H 1.977 0.106 2 60 513 7 PRO HD2 H 3.784 0.012 2 61 513 7 PRO HD3 H 3.784 0.012 2 62 513 7 PRO CA C 63.616 0.020 1 63 513 7 PRO CB C 32.060 0.148 1 64 513 7 PRO CD C 50.724 0.000 1 65 514 8 ASN H H 8.356 0.027 1 66 514 8 ASN HA H 4.631 0.036 1 67 514 8 ASN HB2 H 2.745 0.011 2 68 514 8 ASN HB3 H 2.682 0.010 2 69 514 8 ASN HD21 H 7.623 0.023 2 70 514 8 ASN HD22 H 6.943 0.014 2 71 514 8 ASN CA C 53.264 0.001 1 72 514 8 ASN CB C 38.940 0.086 1 73 514 8 ASN N N 117.652 0.283 1 74 515 9 LEU H H 7.845 0.032 1 75 515 9 LEU HA H 4.231 0.011 1 76 515 9 LEU HB2 H 1.483 0.003 2 77 515 9 LEU HD1 H 0.817 0.013 2 78 515 9 LEU HD2 H 0.817 0.013 2 79 515 9 LEU CA C 55.180 0.003 1 80 515 9 LEU CB C 42.448 0.052 1 81 515 9 LEU N N 121.298 0.303 1 82 516 10 HIS H H 8.194 0.033 1 83 516 10 HIS HA H 4.544 0.003 1 84 516 10 HIS HB2 H 2.946 0.013 2 85 516 10 HIS HD2 H 7.080 0.003 1 86 516 10 HIS HE1 H 8.464 0.000 1 87 516 10 HIS CA C 55.221 0.171 1 88 516 10 HIS CB C 29.246 0.030 1 89 516 10 HIS CD2 C 120.202 0.098 1 90 516 10 HIS CE1 C 136.505 0.000 1 91 516 10 HIS N N 117.846 0.324 1 92 517 11 TYR H H 8.193 0.040 1 93 517 11 TYR HA H 4.359 0.071 1 94 517 11 TYR HB2 H 2.792 0.019 2 95 517 11 TYR HD1 H 6.805 0.011 3 96 517 11 TYR HD2 H 6.805 0.011 3 97 517 11 TYR HE1 H 6.703 0.037 3 98 517 11 TYR HE2 H 6.703 0.037 3 99 517 11 TYR CA C 59.137 0.072 1 100 517 11 TYR CB C 38.922 0.061 1 101 517 11 TYR CD2 C 133.014 0.050 3 102 517 11 TYR CE2 C 118.230 0.112 3 103 517 11 TYR N N 120.459 0.321 1 104 518 12 TRP H H 7.748 0.030 1 105 518 12 TRP HA H 4.637 0.036 1 106 518 12 TRP HB2 H 3.235 0.013 2 107 518 12 TRP HD1 H 7.244 0.006 1 108 518 12 TRP HE1 H 10.470 0.018 1 109 518 12 TRP HE3 H 7.519 0.015 1 110 518 12 TRP HZ2 H 7.375 0.010 1 111 518 12 TRP HZ3 H 7.052 0.008 1 112 518 12 TRP HH2 H 7.057 0.002 1 113 518 12 TRP CA C 57.611 0.073 1 114 518 12 TRP CB C 30.051 0.038 1 115 518 12 TRP CD1 C 127.114 0.143 1 116 518 12 TRP CE3 C 121.090 0.317 1 117 518 12 TRP CZ2 C 114.546 0.049 1 118 518 12 TRP CH2 C 124.075 0.025 1 119 518 12 TRP N N 118.827 0.303 1 120 519 13 THR H H 7.988 0.031 1 121 519 13 THR HA H 4.452 0.009 1 122 519 13 THR HB H 4.226 0.015 1 123 519 13 THR HG2 H 1.138 0.008 1 124 519 13 THR CA C 61.626 0.097 1 125 519 13 THR CB C 69.871 0.119 1 126 519 13 THR CG2 C 21.640 0.035 1 127 519 13 THR N N 112.779 0.348 1 128 520 14 THR H H 8.048 0.031 1 129 520 14 THR HA H 4.348 0.030 1 130 520 14 THR HB H 4.251 0.008 1 131 520 14 THR HG2 H 1.155 0.019 1 132 520 14 THR CA C 62.066 0.068 1 133 520 14 THR CB C 69.564 0.323 1 134 520 14 THR CG2 C 21.790 0.021 1 135 520 14 THR N N 114.805 0.348 1 136 521 15 GLN H H 8.326 0.028 1 137 521 15 GLN HA H 4.279 0.010 1 138 521 15 GLN HB2 H 2.017 0.010 2 139 521 15 GLN HB3 H 2.092 0.024 2 140 521 15 GLN HG2 H 2.290 0.008 2 141 521 15 GLN HG3 H 2.290 0.008 2 142 521 15 GLN HE21 H 7.519 0.032 2 143 521 15 GLN HE22 H 6.774 0.000 2 144 521 15 GLN CA C 56.320 0.037 1 145 521 15 GLN CB C 29.362 0.105 1 146 521 15 GLN CG C 34.097 0.123 1 147 521 15 GLN N N 121.797 0.314 1 148 522 16 ASP H H 8.226 0.033 1 149 522 16 ASP HA H 4.538 0.009 1 150 522 16 ASP HB2 H 2.389 0.374 2 151 522 16 ASP CA C 54.767 0.094 1 152 522 16 ASP CB C 41.162 0.029 1 153 522 16 ASP N N 120.779 0.304 1 154 523 17 GLU H H 8.364 0.028 1 155 523 17 GLU HA H 4.183 0.012 1 156 523 17 GLU HB2 H 2.022 0.033 2 157 523 17 GLU HB3 H 1.877 0.101 2 158 523 17 GLU HG2 H 2.284 0.013 2 159 523 17 GLU HG3 H 2.284 0.013 2 160 523 17 GLU CA C 57.350 0.027 1 161 523 17 GLU CB C 29.647 0.158 1 162 523 17 GLU CG C 35.599 0.058 1 163 523 17 GLU N N 120.946 0.262 1 164 524 18 GLY H H 8.386 0.025 1 165 524 18 GLY HA2 H 3.874 0.011 2 166 524 18 GLY HA3 H 3.874 0.011 2 167 524 18 GLY CA C 45.848 0.121 1 168 524 18 GLY N N 108.758 0.287 1 169 525 19 ALA H H 7.968 0.026 1 170 525 19 ALA HA H 4.252 0.012 1 171 525 19 ALA HB H 1.367 0.009 1 172 525 19 ALA CA C 52.751 0.048 1 173 525 19 ALA CB C 19.538 0.392 1 174 525 19 ALA N N 123.267 0.268 1 175 526 20 ALA H H 8.121 0.031 1 176 526 20 ALA HA H 4.263 0.013 1 177 526 20 ALA HB H 1.365 0.009 1 178 526 20 ALA CA C 52.826 0.018 1 179 526 20 ALA CB C 19.305 0.142 1 180 526 20 ALA N N 122.058 0.313 1 181 527 21 ILE H H 8.020 0.031 1 182 527 21 ILE HA H 4.034 0.062 1 183 527 21 ILE HB H 1.850 0.017 1 184 527 21 ILE HG12 H 1.378 0.040 2 185 527 21 ILE HG13 H 1.138 0.013 2 186 527 21 ILE HD1 H 0.837 0.013 1 187 527 21 ILE CA C 61.968 0.087 1 188 527 21 ILE CB C 38.781 0.403 1 189 527 21 ILE CG1 C 27.871 0.083 1 190 527 21 ILE N N 118.402 0.278 1 191 528 22 GLY H H 8.181 0.029 1 192 528 22 GLY HA2 H 3.920 0.007 2 193 528 22 GLY HA3 H 3.920 0.007 2 194 528 22 GLY CA C 45.851 0.036 1 195 528 22 GLY N N 109.880 0.279 1 196 529 23 LEU H H 8.168 0.032 1 197 529 23 LEU HA H 4.188 0.015 1 198 529 23 LEU HB2 H 1.572 0.009 2 199 529 23 LEU HD1 H 0.830 0.018 2 200 529 23 LEU HD2 H 0.830 0.018 2 201 529 23 LEU CA C 55.459 0.100 1 202 529 23 LEU CB C 42.475 0.222 1 203 529 23 LEU N N 119.616 0.292 1 204 530 24 ALA H H 8.137 0.030 1 205 530 24 ALA HA H 4.008 0.031 1 206 530 24 ALA HB H 1.366 0.004 1 207 530 24 ALA CA C 53.894 0.060 1 208 530 24 ALA CB C 19.147 0.244 1 209 530 24 ALA N N 120.798 0.307 1 210 531 25 TRP H H 7.481 0.026 1 211 531 25 TRP HA H 4.478 0.009 1 212 531 25 TRP HB2 H 3.375 0.021 2 213 531 25 TRP HB3 H 3.223 0.027 2 214 531 25 TRP HD1 H 7.334 0.009 1 215 531 25 TRP HE1 H 10.381 0.002 1 216 531 25 TRP HE3 H 7.476 0.012 1 217 531 25 TRP HZ2 H 7.408 0.009 1 218 531 25 TRP HZ3 H 6.916 0.014 1 219 531 25 TRP HH2 H 7.046 0.013 1 220 531 25 TRP CA C 56.503 0.088 1 221 531 25 TRP CB C 29.814 0.007 1 222 531 25 TRP CD1 C 127.054 0.067 1 223 531 25 TRP CE3 C 121.492 0.235 1 224 531 25 TRP CZ2 C 114.619 0.086 1 225 531 25 TRP CZ3 C 120.971 0.006 1 226 531 25 TRP CH2 C 124.139 0.035 1 227 531 25 TRP N N 115.166 0.328 1 228 532 26 ILE H H 7.282 0.025 1 229 532 26 ILE HA H 3.899 0.026 1 230 532 26 ILE HB H 1.697 0.000 1 231 532 26 ILE HG12 H 1.409 0.000 2 232 532 26 ILE HG2 H 0.806 0.013 1 233 532 26 ILE HD1 H 0.716 0.125 1 234 532 26 ILE CA C 61.736 0.047 1 235 532 26 ILE N N 121.710 0.242 1 236 533 27 PRO HA H 4.258 0.005 1 237 533 27 PRO HB2 H 2.176 0.000 2 238 533 27 PRO HG2 H 1.928 0.000 2 239 533 27 PRO HG3 H 1.928 0.000 2 240 533 27 PRO CA C 64.199 0.025 1 241 534 28 TYR H H 7.935 0.038 1 242 534 28 TYR HA H 4.072 0.022 1 243 534 28 TYR HB2 H 2.916 0.016 2 244 534 28 TYR HD1 H 6.858 0.004 3 245 534 28 TYR HD2 H 6.858 0.004 3 246 534 28 TYR HE1 H 6.780 0.030 3 247 534 28 TYR HE2 H 6.780 0.030 3 248 534 28 TYR CA C 60.802 0.000 1 249 534 28 TYR CD2 C 132.935 0.044 3 250 534 28 TYR CE2 C 118.233 0.016 3 251 534 28 TYR N N 115.671 0.283 1 252 535 29 PHE H H 8.186 0.201 1 253 535 29 PHE HA H 4.403 0.111 1 254 535 29 PHE HB2 H 2.902 0.000 2 255 535 29 PHE HB3 H 2.940 0.000 2 256 535 29 PHE HD1 H 7.248 0.012 3 257 535 29 PHE HD2 H 7.248 0.012 3 258 535 29 PHE HZ H 7.115 0.008 1 259 535 29 PHE CA C 58.756 0.095 1 260 535 29 PHE CD1 C 131.132 0.067 3 261 535 29 PHE CZ C 129.351 0.095 1 262 536 30 GLY H H 7.977 0.023 1 263 536 30 GLY HA2 H 3.612 0.003 2 264 536 30 GLY HA3 H 3.612 0.003 2 265 536 30 GLY CA C 46.913 0.000 1 266 536 30 GLY N N 107.210 0.243 1 267 537 31 PRO HA H 4.332 0.003 1 268 537 31 PRO HB2 H 2.313 0.007 2 269 537 31 PRO HG2 H 1.918 0.022 2 270 537 31 PRO HG3 H 1.918 0.022 2 271 537 31 PRO CA C 64.489 0.128 1 272 537 31 PRO CB C 32.000 0.000 1 273 538 32 ALA H H 7.957 0.031 1 274 538 32 ALA HA H 4.217 0.006 1 275 538 32 ALA HB H 1.404 0.018 1 276 538 32 ALA CA C 53.829 0.048 1 277 538 32 ALA CB C 19.177 0.291 1 278 538 32 ALA N N 120.906 0.302 1 279 539 33 ALA H H 8.139 0.035 1 280 539 33 ALA HA H 4.077 0.007 1 281 539 33 ALA HB H 1.365 0.013 1 282 539 33 ALA CA C 53.882 0.049 1 283 539 33 ALA CB C 19.360 0.386 1 284 539 33 ALA N N 120.550 0.307 1 285 540 34 GLU H H 8.105 0.040 1 286 540 34 GLU HA H 4.083 0.008 1 287 540 34 GLU HB2 H 2.035 0.020 2 288 540 34 GLU HG2 H 2.312 0.010 2 289 540 34 GLU HG3 H 2.312 0.010 2 290 540 34 GLU CA C 58.411 0.103 1 291 540 34 GLU CB C 29.460 0.087 1 292 540 34 GLU CG C 35.548 0.000 1 293 540 34 GLU N N 117.055 0.327 1 294 541 35 GLY H H 8.142 0.027 1 295 541 35 GLY HA2 H 3.914 0.034 2 296 541 35 GLY HA3 H 3.914 0.034 2 297 541 35 GLY CA C 46.338 0.024 1 298 541 35 GLY N N 106.976 0.288 1 299 542 36 ILE H H 7.787 0.026 1 300 542 36 ILE HA H 3.965 0.003 1 301 542 36 ILE HB H 1.849 0.009 1 302 542 36 ILE HG12 H 1.526 0.000 2 303 542 36 ILE HG13 H 1.362 0.002 2 304 542 36 ILE HG2 H 1.083 0.000 1 305 542 36 ILE HD1 H 0.813 0.015 1 306 542 36 ILE CA C 62.756 0.254 1 307 542 36 ILE CB C 38.501 0.031 1 308 542 36 ILE N N 119.923 0.273 1 309 543 37 TYR H H 8.102 0.036 1 310 543 37 TYR HA H 4.361 0.057 1 311 543 37 TYR HB2 H 3.061 0.035 2 312 543 37 TYR HD1 H 7.044 0.015 3 313 543 37 TYR HD2 H 7.044 0.015 3 314 543 37 TYR HE1 H 6.774 0.014 3 315 543 37 TYR HE2 H 6.774 0.014 3 316 543 37 TYR CA C 59.915 0.074 1 317 543 37 TYR CB C 38.681 0.116 1 318 543 37 TYR CD2 C 132.997 0.119 3 319 543 37 TYR CE2 C 118.361 0.141 3 320 543 37 TYR N N 122.099 0.335 1 321 544 38 ILE H H 8.135 0.036 1 322 544 38 ILE HA H 3.915 0.217 1 323 544 38 ILE HB H 1.915 0.006 1 324 544 38 ILE HG12 H 1.594 0.017 2 325 544 38 ILE HG13 H 1.256 0.016 2 326 544 38 ILE HD1 H 0.849 0.016 1 327 544 38 ILE CA C 63.016 0.043 1 328 544 38 ILE CB C 37.894 0.060 1 329 544 38 ILE CG1 C 28.216 0.020 1 330 544 38 ILE N N 119.747 0.293 1 331 545 39 GLU H H 8.253 0.046 1 332 545 39 GLU HA H 4.042 0.010 1 333 545 39 GLU HB2 H 2.037 0.029 2 334 545 39 GLU HG2 H 2.322 0.020 2 335 545 39 GLU HG3 H 2.322 0.020 2 336 545 39 GLU CA C 58.666 0.062 1 337 545 39 GLU CB C 29.338 0.061 1 338 545 39 GLU CG C 35.535 0.065 1 339 545 39 GLU N N 120.770 0.310 1 340 546 40 GLY H H 8.041 0.029 1 341 546 40 GLY HA2 H 3.833 0.011 2 342 546 40 GLY HA3 H 3.833 0.011 2 343 546 40 GLY CA C 46.273 0.024 1 344 546 40 GLY N N 107.062 0.264 1 345 547 41 LEU H H 7.830 0.031 1 346 547 41 LEU HA H 4.256 0.031 1 347 547 41 LEU HB2 H 1.586 0.019 2 348 547 41 LEU HG H 1.588 0.000 1 349 547 41 LEU HD1 H 0.843 0.021 2 350 547 41 LEU HD2 H 0.843 0.021 2 351 547 41 LEU CA C 56.456 0.008 1 352 547 41 LEU CB C 42.692 0.029 1 353 547 41 LEU N N 120.564 0.307 1 354 548 42 MET H H 7.945 0.032 1 355 548 42 MET HA H 4.280 0.021 1 356 548 42 MET HB2 H 1.967 0.015 2 357 548 42 MET HG2 H 2.492 0.046 2 358 548 42 MET HG3 H 2.413 0.010 2 359 548 42 MET HE H 2.003 0.007 1 360 548 42 MET CA C 56.185 0.014 1 361 548 42 MET CB C 32.407 0.127 1 362 548 42 MET CG C 32.562 0.060 1 363 548 42 MET CE C 17.202 0.035 1 364 548 42 MET N N 115.645 0.321 1 365 549 43 HIS H H 8.056 0.033 1 366 549 43 HIS HA H 4.299 0.000 1 367 549 43 HIS HB2 H 3.179 0.054 2 368 549 43 HIS HB3 H 3.162 0.002 2 369 549 43 HIS HD2 H 7.295 0.004 1 370 549 43 HIS HE1 H 7.916 0.635 1 371 549 43 HIS CA C 55.951 0.003 1 372 549 43 HIS CB C 29.265 0.092 1 373 549 43 HIS CD2 C 120.171 0.108 1 374 549 43 HIS CE1 C 136.274 0.278 1 375 549 43 HIS N N 116.850 0.288 1 376 550 44 ASN H H 8.251 0.033 1 377 550 44 ASN HA H 4.686 0.025 1 378 550 44 ASN HB2 H 2.820 0.013 2 379 550 44 ASN HD21 H 7.654 0.000 2 380 550 44 ASN HD22 H 6.957 0.003 2 381 550 44 ASN CA C 53.703 0.020 1 382 550 44 ASN CB C 39.012 0.087 1 383 550 44 ASN N N 118.729 0.311 1 384 551 45 GLN H H 8.404 0.033 1 385 551 45 GLN HA H 4.305 0.009 1 386 551 45 GLN HB2 H 1.947 0.000 2 387 551 45 GLN HB3 H 2.021 0.000 2 388 551 45 GLN HG2 H 2.331 0.020 2 389 551 45 GLN HG3 H 2.331 0.020 2 390 551 45 GLN HE21 H 7.479 0.000 2 391 551 45 GLN HE22 H 6.784 0.000 2 392 551 45 GLN CA C 56.486 0.071 1 393 551 45 GLN CB C 29.224 0.070 1 394 551 45 GLN CG C 33.794 0.110 1 395 551 45 GLN N N 120.189 0.325 1 396 552 46 ASP H H 8.255 0.033 1 397 552 46 ASP HA H 4.537 0.008 1 398 552 46 ASP HB2 H 2.186 0.364 2 399 552 46 ASP CA C 55.230 0.017 1 400 552 46 ASP CB C 41.088 0.066 1 401 552 46 ASP N N 119.802 0.325 1 402 553 47 GLY H H 8.196 0.027 1 403 553 47 GLY HA2 H 3.911 0.001 2 404 553 47 GLY HA3 H 3.911 0.001 2 405 553 47 GLY CA C 45.821 0.007 1 406 553 47 GLY N N 108.145 0.275 1 407 554 48 LEU H H 8.162 0.029 1 408 554 48 LEU HA H 4.254 0.019 1 409 554 48 LEU HB2 H 1.686 0.030 2 410 554 48 LEU HG H 1.606 0.010 1 411 554 48 LEU HD1 H 0.855 0.011 2 412 554 48 LEU HD2 H 0.855 0.011 2 413 554 48 LEU CA C 56.388 0.117 1 414 554 48 LEU CB C 42.671 0.116 1 415 554 48 LEU N N 121.767 0.275 1 416 555 49 ILE H H 8.049 0.041 1 417 555 49 ILE HA H 4.027 0.019 1 418 555 49 ILE HB H 1.894 0.010 1 419 555 49 ILE HG12 H 1.537 0.000 2 420 555 49 ILE HG13 H 1.150 0.017 2 421 555 49 ILE HD1 H 0.845 0.013 1 422 555 49 ILE CA C 62.043 0.097 1 423 555 49 ILE CB C 38.210 0.088 1 424 555 49 ILE N N 117.672 0.379 1 425 556 50 CYS H H 8.285 0.043 1 426 556 50 CYS HA H 4.539 0.004 1 427 556 50 CYS HB2 H 2.930 0.016 2 428 556 50 CYS HB3 H 3.144 0.011 2 429 556 50 CYS CA C 56.069 0.198 1 430 556 50 CYS CB C 41.071 0.017 1 431 556 50 CYS N N 119.628 0.289 1 432 557 51 GLY H H 8.196 0.033 1 433 557 51 GLY HA2 H 3.894 0.020 2 434 557 51 GLY HA3 H 3.894 0.020 2 435 557 51 GLY CA C 45.823 0.139 1 436 557 51 GLY N N 108.767 0.299 1 437 558 52 LEU H H 7.902 0.025 1 438 558 52 LEU HA H 4.325 0.013 1 439 558 52 LEU HB2 H 1.683 0.019 2 440 558 52 LEU HG H 1.573 0.008 1 441 558 52 LEU HD1 H 0.845 0.014 2 442 558 52 LEU HD2 H 0.845 0.014 2 443 558 52 LEU CA C 55.658 0.183 1 444 558 52 LEU CB C 42.719 0.036 1 445 558 52 LEU N N 120.550 0.276 1 446 559 53 ARG H H 8.073 0.031 1 447 559 53 ARG HA H 4.339 0.011 1 448 559 53 ARG HB2 H 1.897 0.018 2 449 559 53 ARG HG2 H 1.669 0.009 2 450 559 53 ARG HG3 H 1.639 0.011 2 451 559 53 ARG HD2 H 3.157 0.011 2 452 559 53 ARG HD3 H 3.157 0.011 2 453 559 53 ARG HH11 H 7.360 0.000 2 454 559 53 ARG HH21 H 6.778 0.000 2 455 559 53 ARG CA C 55.843 0.093 1 456 559 53 ARG CB C 31.135 0.177 1 457 559 53 ARG CG C 27.147 0.048 1 458 559 53 ARG CD C 43.504 0.071 1 459 559 53 ARG N N 119.963 0.305 1 460 560 54 GLN H H 7.906 0.025 1 461 560 54 GLN HA H 4.120 0.019 1 462 560 54 GLN HB2 H 2.053 0.004 2 463 560 54 GLN HB3 H 1.909 0.007 2 464 560 54 GLN HG2 H 2.272 0.011 2 465 560 54 GLN HG3 H 2.272 0.011 2 466 560 54 GLN HE21 H 7.465 0.000 2 467 560 54 GLN HE22 H 6.789 0.000 2 468 560 54 GLN CA C 57.460 0.036 1 469 560 54 GLN CB C 30.490 0.131 1 470 560 54 GLN CG C 34.236 0.186 1 471 560 54 GLN N N 126.021 0.263 1 stop_ save_