data_17639 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of the Complete Internal Fusion Loop from Ebolavirus GP2 at pH 7.0 ; _BMRB_accession_number 17639 _BMRB_flat_file_name bmr17639.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" 302 "13C chemical shifts" 228 "15N chemical shifts" 58 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 17638 'Ebolavirus GP2 at pH 5.5"' 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 7.0' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Ebolavirus Fusion Loop pH 7.0' $Ebolavirus_Fusion_Loop_pH_7.0 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_7.0 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ebolavirus_Fusion_Loop_pH_7.0 _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 17638 Ebolavirus_Fusion_Loop_pH_5.5 100.00 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_7.0 . . . . . . 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_7.0 '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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Ebolavirus_Fusion_Loop_pH_7.0 . mM 0.5 1 '[U-13C; U-15N]' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type micelle _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Ebolavirus_Fusion_Loop_pH_7.0 . mM 0.5 1 [U-15N] H2O 90 % . . 'natural abundance' D2O 10 % . . '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_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_HNHA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _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 7.0 . 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 DSS P 31 'methyl protons' ppm 0.00 n/a indirect . . . 0.404808636 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 CBCA(CO)NH' '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 7.0' _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 4.274 0.014 1 2 507 1 ALA HB H 1.385 0.012 1 3 507 1 ALA C C 177.462 0.000 1 4 507 1 ALA CA C 52.846 0.066 1 5 507 1 ALA CB C 19.327 0.011 1 6 508 2 GLN H H 8.390 0.009 1 7 508 2 GLN HA H 4.637 0.003 1 8 508 2 GLN HB2 H 2.086 0.004 2 9 508 2 GLN HB3 H 1.952 0.006 2 10 508 2 GLN HG2 H 2.402 0.003 2 11 508 2 GLN HG3 H 2.402 0.003 2 12 508 2 GLN HE21 H 7.583 0.004 2 13 508 2 GLN HE22 H 6.888 0.003 2 14 508 2 GLN C C 176.901 0.000 1 15 508 2 GLN CA C 57.090 0.000 1 16 508 2 GLN CB C 30.048 0.103 1 17 508 2 GLN CG C 33.404 0.092 1 18 508 2 GLN N N 118.356 0.065 1 19 508 2 GLN NE2 N 112.074 0.235 1 20 509 3 PRO HA H 4.424 0.012 1 21 509 3 PRO HB2 H 2.277 0.010 2 22 509 3 PRO HB3 H 1.962 0.026 2 23 509 3 PRO HG2 H 1.903 0.000 2 24 509 3 PRO HG3 H 1.903 0.000 2 25 509 3 PRO HD2 H 3.795 0.012 2 26 509 3 PRO HD3 H 3.663 0.001 2 27 509 3 PRO C C 176.490 0.000 1 28 509 3 PRO CA C 63.160 0.129 1 29 509 3 PRO CB C 32.222 0.064 1 30 509 3 PRO CG C 27.649 0.000 1 31 509 3 PRO CD C 50.704 0.041 1 32 510 4 LYS H H 8.440 0.004 1 33 510 4 LYS HA H 4.320 0.011 1 34 510 4 LYS HB2 H 1.815 0.002 2 35 510 4 LYS HB3 H 1.745 0.015 2 36 510 4 LYS HG2 H 1.455 0.011 2 37 510 4 LYS HG3 H 1.421 0.004 2 38 510 4 LYS HD2 H 1.672 0.002 2 39 510 4 LYS HD3 H 1.672 0.002 2 40 510 4 LYS HE2 H 2.983 0.006 2 41 510 4 LYS HE3 H 2.983 0.006 2 42 510 4 LYS C C 176.265 0.059 1 43 510 4 LYS CA C 56.273 0.049 1 44 510 4 LYS CB C 33.270 0.089 1 45 510 4 LYS CG C 24.816 0.116 1 46 510 4 LYS CD C 29.101 0.117 1 47 510 4 LYS CE C 42.197 0.100 1 48 510 4 LYS N N 121.287 0.052 1 49 511 5 CYS H H 8.392 0.008 1 50 511 5 CYS HA H 4.671 0.003 1 51 511 5 CYS HB2 H 3.161 0.008 2 52 511 5 CYS HB3 H 3.013 0.021 2 53 511 5 CYS C C 173.370 0.007 1 54 511 5 CYS CA C 55.336 0.108 1 55 511 5 CYS CB C 42.049 0.161 1 56 511 5 CYS N N 119.297 0.095 1 57 512 6 ASN H H 8.723 0.003 1 58 512 6 ASN HA H 4.992 0.007 1 59 512 6 ASN HB2 H 2.737 0.000 2 60 512 6 ASN HB3 H 2.710 0.007 2 61 512 6 ASN HD21 H 7.675 0.009 2 62 512 6 ASN HD22 H 6.998 0.003 2 63 512 6 ASN C C 173.440 0.000 1 64 512 6 ASN CA C 51.162 0.099 1 65 512 6 ASN CB C 39.163 0.149 1 66 512 6 ASN N N 122.215 0.056 1 67 512 6 ASN ND2 N 112.561 0.217 1 68 513 7 PRO HA H 4.378 0.012 1 69 513 7 PRO HB2 H 2.195 0.010 2 70 513 7 PRO HB3 H 1.930 0.009 2 71 513 7 PRO HG2 H 1.961 0.010 2 72 513 7 PRO HG3 H 1.961 0.010 2 73 513 7 PRO HD2 H 3.788 0.014 2 74 513 7 PRO HD3 H 3.655 0.009 2 75 513 7 PRO C C 176.331 0.015 1 76 513 7 PRO CA C 63.631 0.169 1 77 513 7 PRO CB C 32.148 0.063 1 78 513 7 PRO CG C 27.326 0.173 1 79 513 7 PRO CD C 50.684 0.085 1 80 514 8 ASN H H 8.377 0.005 1 81 514 8 ASN HA H 4.652 0.017 1 82 514 8 ASN HB2 H 2.772 0.012 2 83 514 8 ASN HB3 H 2.710 0.008 2 84 514 8 ASN HD21 H 7.646 0.005 2 85 514 8 ASN HD22 H 6.946 0.003 2 86 514 8 ASN C C 174.976 0.006 1 87 514 8 ASN CA C 53.674 0.136 1 88 514 8 ASN CB C 38.811 0.077 1 89 514 8 ASN N N 117.511 0.042 1 90 514 8 ASN ND2 N 112.590 0.240 1 91 515 9 LEU H H 7.937 0.005 1 92 515 9 LEU HA H 4.290 0.013 1 93 515 9 LEU HB2 H 1.553 0.017 2 94 515 9 LEU HD1 H 0.848 0.010 2 95 515 9 LEU HD2 H 0.862 0.007 2 96 515 9 LEU C C 176.720 0.013 1 97 515 9 LEU CA C 55.633 0.187 1 98 515 9 LEU CB C 42.392 0.138 1 99 515 9 LEU CG C 27.155 0.000 1 100 515 9 LEU CD1 C 25.416 0.000 2 101 515 9 LEU CD2 C 23.908 0.049 2 102 515 9 LEU N N 120.909 0.060 1 103 516 10 HIS H H 8.100 0.009 1 104 516 10 HIS HA H 4.473 0.010 1 105 516 10 HIS HB2 H 2.929 0.012 2 106 516 10 HIS HD2 H 6.873 0.020 1 107 516 10 HIS HE1 H 7.923 0.018 1 108 516 10 HIS C C 175.332 0.017 1 109 516 10 HIS CA C 56.536 0.074 1 110 516 10 HIS CB C 30.425 0.105 1 111 516 10 HIS CD2 C 119.968 0.076 1 112 516 10 HIS CE1 C 137.825 0.076 1 113 516 10 HIS N N 118.536 0.078 1 114 517 11 TYR H H 7.996 0.021 1 115 517 11 TYR HA H 4.306 0.006 1 116 517 11 TYR HB2 H 2.780 0.015 2 117 517 11 TYR HD1 H 6.750 0.011 3 118 517 11 TYR HD2 H 6.750 0.011 3 119 517 11 TYR HE1 H 6.672 0.029 3 120 517 11 TYR HE2 H 6.672 0.029 3 121 517 11 TYR C C 175.435 0.008 1 122 517 11 TYR CA C 59.162 0.118 1 123 517 11 TYR CB C 38.878 0.045 1 124 517 11 TYR CD2 C 132.918 0.048 3 125 517 11 TYR CE2 C 118.175 0.056 3 126 517 11 TYR N N 119.784 0.142 1 127 518 12 TRP H H 7.843 0.005 1 128 518 12 TRP HA H 4.639 0.015 1 129 518 12 TRP HB2 H 3.269 0.016 2 130 518 12 TRP HB3 H 3.214 0.012 2 131 518 12 TRP HD1 H 7.249 0.009 1 132 518 12 TRP HE1 H 10.469 0.012 1 133 518 12 TRP HE3 H 7.531 0.008 1 134 518 12 TRP HZ2 H 7.382 0.011 1 135 518 12 TRP HZ3 H 7.047 0.005 1 136 518 12 TRP C C 175.767 0.018 1 137 518 12 TRP CA C 57.756 0.103 1 138 518 12 TRP CB C 29.967 0.122 1 139 518 12 TRP CD1 C 127.087 0.085 1 140 518 12 TRP CE3 C 121.462 0.093 1 141 518 12 TRP CZ2 C 114.664 0.039 1 142 518 12 TRP CZ3 C 120.794 0.164 1 143 518 12 TRP N N 118.566 0.061 1 144 518 12 TRP NE1 N 130.176 0.050 1 145 519 13 THR H H 7.939 0.004 1 146 519 13 THR HA H 4.440 0.008 1 147 519 13 THR HB H 4.246 0.014 1 148 519 13 THR HG2 H 1.144 0.004 2 149 519 13 THR C C 174.490 0.012 1 150 519 13 THR CA C 61.777 0.102 1 151 519 13 THR CB C 70.078 0.086 1 152 519 13 THR CG2 C 21.670 0.093 1 153 519 13 THR N N 112.383 0.067 1 154 520 14 THR H H 8.039 0.009 1 155 520 14 THR HA H 4.363 0.007 1 156 520 14 THR HB H 4.236 0.006 1 157 520 14 THR HG2 H 1.165 0.008 2 158 520 14 THR C C 174.515 0.013 1 159 520 14 THR CA C 61.934 0.044 1 160 520 14 THR CB C 69.893 0.043 1 161 520 14 THR CG2 C 21.783 0.077 1 162 520 14 THR N N 114.853 0.102 1 163 521 15 GLN H H 8.347 0.010 1 164 521 15 GLN HA H 4.307 0.018 1 165 521 15 GLN HB2 H 2.107 0.017 2 166 521 15 GLN HB3 H 1.942 0.015 2 167 521 15 GLN HG2 H 2.297 0.009 2 168 521 15 GLN HG3 H 2.297 0.009 2 169 521 15 GLN HE21 H 7.478 0.012 2 170 521 15 GLN HE22 H 6.766 0.009 2 171 521 15 GLN C C 175.701 0.014 1 172 521 15 GLN CA C 56.122 0.116 1 173 521 15 GLN CB C 29.736 0.220 1 174 521 15 GLN CG C 33.878 0.071 1 175 521 15 GLN N N 121.833 0.054 1 176 521 15 GLN NE2 N 112.142 0.194 1 177 522 16 ASP H H 8.278 0.007 1 178 522 16 ASP HA H 4.550 0.014 1 179 522 16 ASP HB2 H 2.644 0.019 2 180 522 16 ASP HB3 H 2.604 0.003 2 181 522 16 ASP C C 176.441 0.009 1 182 522 16 ASP CA C 54.858 0.111 1 183 522 16 ASP CB C 41.411 0.056 1 184 522 16 ASP N N 121.035 0.053 1 185 523 17 GLU H H 8.448 0.007 1 186 523 17 GLU HA H 4.200 0.011 1 187 523 17 GLU HB2 H 2.015 0.023 2 188 523 17 GLU HG2 H 2.264 0.012 2 189 523 17 GLU HG3 H 2.264 0.012 2 190 523 17 GLU C C 177.162 0.006 1 191 523 17 GLU CA C 57.436 0.073 1 192 523 17 GLU CB C 29.957 0.020 1 193 523 17 GLU CG C 36.485 0.049 1 194 523 17 GLU N N 121.067 0.070 1 195 524 18 GLY H H 8.415 0.007 1 196 524 18 GLY HA2 H 3.902 0.017 2 197 524 18 GLY HA3 H 3.902 0.017 2 198 524 18 GLY C C 174.034 0.012 1 199 524 18 GLY CA C 45.665 0.082 1 200 524 18 GLY N N 109.045 0.040 1 201 525 19 ALA H H 7.991 0.006 1 202 525 19 ALA HA H 4.287 0.011 1 203 525 19 ALA HB H 1.377 0.008 1 204 525 19 ALA C C 177.309 0.009 1 205 525 19 ALA CA C 52.619 0.031 1 206 525 19 ALA CB C 19.508 0.082 1 207 525 19 ALA N N 123.260 0.028 1 208 526 20 ALA H H 8.172 0.007 1 209 526 20 ALA HA H 4.313 0.019 1 210 526 20 ALA HB H 1.383 0.007 1 211 526 20 ALA C C 177.771 0.014 1 212 526 20 ALA CA C 52.690 0.059 1 213 526 20 ALA CB C 19.395 0.090 1 214 526 20 ALA N N 122.303 0.075 1 215 527 21 ILE H H 8.120 0.006 1 216 527 21 ILE HA H 4.038 0.006 1 217 527 21 ILE HB H 1.852 0.017 1 218 527 21 ILE HG12 H 1.515 0.001 2 219 527 21 ILE HG13 H 1.154 0.014 2 220 527 21 ILE HG2 H 0.881 0.002 2 221 527 21 ILE HD1 H 0.856 0.006 2 222 527 21 ILE C C 176.200 0.008 1 223 527 21 ILE CA C 61.768 0.051 1 224 527 21 ILE CB C 38.987 0.285 1 225 527 21 ILE CG1 C 27.808 0.073 1 226 527 21 ILE CG2 C 17.880 0.120 1 227 527 21 ILE CD1 C 13.832 0.000 1 228 527 21 ILE N N 118.716 0.063 1 229 528 22 GLY H H 8.262 0.007 1 230 528 22 GLY HA2 H 3.954 0.022 2 231 528 22 GLY HA3 H 3.954 0.022 2 232 528 22 GLY C C 173.960 0.008 1 233 528 22 GLY CA C 45.886 0.064 1 234 528 22 GLY N N 110.095 0.085 1 235 529 23 LEU H H 8.247 0.007 1 236 529 23 LEU HA H 4.222 0.017 1 237 529 23 LEU HB2 H 1.577 0.021 2 238 529 23 LEU HB3 H 1.425 0.000 2 239 529 23 LEU HG H 1.401 0.002 1 240 529 23 LEU HD1 H 0.843 0.007 2 241 529 23 LEU HD2 H 0.831 0.000 2 242 529 23 LEU C C 177.357 0.048 1 243 529 23 LEU CA C 55.425 0.095 1 244 529 23 LEU CB C 42.489 0.041 1 245 529 23 LEU CG C 27.040 0.000 1 246 529 23 LEU CD1 C 25.748 0.000 2 247 529 23 LEU CD2 C 23.625 0.105 2 248 529 23 LEU N N 119.671 0.067 1 249 530 24 ALA H H 8.163 0.012 1 250 530 24 ALA HA H 4.004 0.015 1 251 530 24 ALA HB H 1.388 0.007 1 252 530 24 ALA C C 176.989 0.019 1 253 530 24 ALA CA C 53.935 0.148 1 254 530 24 ALA CB C 18.875 0.120 1 255 530 24 ALA N N 120.726 0.045 1 256 531 25 TRP H H 7.477 0.010 1 257 531 25 TRP HA H 4.475 0.005 1 258 531 25 TRP HB2 H 3.423 0.014 2 259 531 25 TRP HB3 H 3.227 0.008 2 260 531 25 TRP HD1 H 7.324 0.008 1 261 531 25 TRP HE1 H 10.362 0.007 1 262 531 25 TRP HE3 H 7.473 0.006 1 263 531 25 TRP HZ2 H 7.402 0.002 1 264 531 25 TRP HZ3 H 6.926 0.001 1 265 531 25 TRP HH2 H 7.064 0.008 1 266 531 25 TRP C C 175.923 0.014 1 267 531 25 TRP CA C 56.497 0.051 1 268 531 25 TRP CB C 29.517 0.047 1 269 531 25 TRP CD1 C 126.974 0.119 1 270 531 25 TRP CE3 C 121.425 0.058 1 271 531 25 TRP CZ2 C 114.521 0.041 1 272 531 25 TRP CZ3 C 120.950 0.017 1 273 531 25 TRP CH2 C 124.131 0.087 1 274 531 25 TRP N N 115.003 0.056 1 275 531 25 TRP NE1 N 130.395 0.025 1 276 532 26 ILE H H 7.303 0.014 1 277 532 26 ILE HA H 3.900 0.011 1 278 532 26 ILE HB H 1.719 0.010 1 279 532 26 ILE HG12 H 1.144 0.003 2 280 532 26 ILE HG13 H 1.144 0.003 2 281 532 26 ILE HG2 H 0.830 0.007 2 282 532 26 ILE HD1 H 0.660 0.013 2 283 532 26 ILE C C 175.964 0.000 1 284 532 26 ILE CA C 61.358 0.051 1 285 532 26 ILE CB C 37.651 0.025 1 286 532 26 ILE CG2 C 17.359 0.046 1 287 532 26 ILE CD1 C 13.436 0.064 1 288 532 26 ILE N N 121.632 0.014 1 289 533 27 PRO HA H 4.263 0.003 1 290 533 27 PRO HB2 H 2.188 0.014 2 291 533 27 PRO HB3 H 1.917 0.008 2 292 533 27 PRO HG2 H 1.644 0.015 2 293 533 27 PRO HG3 H 1.644 0.015 2 294 533 27 PRO HD2 H 3.929 0.008 2 295 533 27 PRO HD3 H 3.453 0.006 2 296 533 27 PRO C C 176.688 0.000 1 297 533 27 PRO CA C 64.103 0.070 1 298 533 27 PRO CB C 31.802 0.063 1 299 533 27 PRO CG C 27.234 0.000 1 300 533 27 PRO CD C 50.704 0.056 1 301 534 28 TYR H H 8.003 0.008 1 302 534 28 TYR HA H 4.052 0.007 1 303 534 28 TYR HB2 H 2.922 0.007 2 304 534 28 TYR HD1 H 6.829 0.006 3 305 534 28 TYR HD2 H 6.829 0.006 3 306 534 28 TYR HE1 H 6.740 0.005 3 307 534 28 TYR HE2 H 6.740 0.005 3 308 534 28 TYR C C 176.172 0.000 1 309 534 28 TYR CA C 61.137 0.158 1 310 534 28 TYR CB C 38.298 0.110 1 311 534 28 TYR CD2 C 132.729 0.083 3 312 534 28 TYR CE2 C 118.199 0.034 3 313 534 28 TYR N N 115.767 0.090 1 314 535 29 PHE H H 8.510 0.016 1 315 535 29 PHE HA H 4.462 0.010 1 316 535 29 PHE HB2 H 3.156 0.008 2 317 535 29 PHE HB3 H 2.888 0.017 2 318 535 29 PHE HD1 H 7.250 0.010 3 319 535 29 PHE HD2 H 7.250 0.010 3 320 535 29 PHE HE1 H 7.255 0.001 3 321 535 29 PHE HE2 H 7.255 0.001 3 322 535 29 PHE HZ H 7.117 0.002 1 323 535 29 PHE C C 175.740 0.005 1 324 535 29 PHE CA C 58.654 0.122 1 325 535 29 PHE CB C 40.421 0.062 1 326 535 29 PHE CD1 C 131.713 0.131 3 327 535 29 PHE CE1 C 131.289 0.210 3 328 535 29 PHE CZ C 129.220 0.000 1 329 535 29 PHE N N 118.580 0.022 1 330 536 30 GLY H H 7.932 0.007 1 331 536 30 GLY HA2 H 4.174 0.026 2 332 536 30 GLY HA3 H 3.782 0.018 2 333 536 30 GLY C C 173.073 0.000 1 334 536 30 GLY CA C 47.035 0.108 1 335 536 30 GLY N N 107.115 0.123 1 336 537 31 PRO HA H 4.353 0.005 1 337 537 31 PRO HB2 H 2.319 0.013 2 338 537 31 PRO HB3 H 2.061 0.013 2 339 537 31 PRO HG2 H 1.973 0.027 2 340 537 31 PRO HG3 H 1.921 0.004 2 341 537 31 PRO HD2 H 3.618 0.011 2 342 537 31 PRO HD3 H 3.469 0.015 2 343 537 31 PRO C C 178.231 0.000 1 344 537 31 PRO CA C 64.466 0.105 1 345 537 31 PRO CB C 31.972 0.132 1 346 537 31 PRO CG C 27.856 0.086 1 347 537 31 PRO CD C 50.382 0.033 1 348 538 32 ALA H H 7.964 0.011 1 349 538 32 ALA HA H 4.233 0.003 1 350 538 32 ALA HB H 1.416 0.009 1 351 538 32 ALA C C 178.222 0.013 1 352 538 32 ALA CA C 53.588 0.084 1 353 538 32 ALA CB C 18.897 0.066 1 354 538 32 ALA N N 120.681 0.062 1 355 539 33 ALA H H 8.086 0.008 1 356 539 33 ALA HA H 4.121 0.014 1 357 539 33 ALA HB H 1.370 0.011 1 358 539 33 ALA C C 177.829 0.006 1 359 539 33 ALA CA C 53.489 0.109 1 360 539 33 ALA CB C 19.078 0.134 1 361 539 33 ALA N N 120.127 0.028 1 362 540 34 GLU H H 8.024 0.011 1 363 540 34 GLU HA H 4.089 0.008 1 364 540 34 GLU HB2 H 2.048 0.013 2 365 540 34 GLU HG2 H 2.271 0.010 2 366 540 34 GLU HG3 H 2.271 0.010 2 367 540 34 GLU C C 177.433 0.006 1 368 540 34 GLU CA C 58.200 0.047 1 369 540 34 GLU CB C 30.042 0.013 1 370 540 34 GLU CG C 36.539 0.138 1 371 540 34 GLU N N 117.522 0.062 1 372 541 35 GLY H H 8.197 0.017 1 373 541 35 GLY HA2 H 3.923 0.005 2 374 541 35 GLY HA3 H 3.923 0.005 2 375 541 35 GLY C C 174.539 0.016 1 376 541 35 GLY CA C 46.040 0.115 1 377 541 35 GLY N N 107.393 0.044 1 378 542 36 ILE H H 7.754 0.012 1 379 542 36 ILE HA H 4.050 0.010 1 380 542 36 ILE HB H 1.865 0.007 1 381 542 36 ILE HG12 H 1.507 0.006 2 382 542 36 ILE HG13 H 1.141 0.008 2 383 542 36 ILE HG2 H 0.872 0.000 2 384 542 36 ILE HD1 H 0.831 0.009 2 385 542 36 ILE C C 175.882 0.009 1 386 542 36 ILE CA C 62.173 0.134 1 387 542 36 ILE CB C 38.554 0.103 1 388 542 36 ILE CG1 C 27.868 0.085 1 389 542 36 ILE CG2 C 17.795 0.000 1 390 542 36 ILE CD1 C 13.292 0.050 1 391 542 36 ILE N N 119.328 0.049 1 392 543 37 TYR H H 8.164 0.009 1 393 543 37 TYR HA H 4.503 0.008 1 394 543 37 TYR HB2 H 2.962 0.018 2 395 543 37 TYR HB3 H 3.091 0.011 2 396 543 37 TYR HD1 H 7.056 0.006 3 397 543 37 TYR HD2 H 7.056 0.006 3 398 543 37 TYR HE1 H 6.784 0.010 3 399 543 37 TYR HE2 H 6.784 0.010 3 400 543 37 TYR C C 176.009 0.032 1 401 543 37 TYR CA C 59.031 0.110 1 402 543 37 TYR CB C 38.890 0.103 1 403 543 37 TYR CD2 C 133.004 0.047 3 404 543 37 TYR CE2 C 118.304 0.099 3 405 543 37 TYR N N 122.539 0.069 1 406 544 38 ILE H H 8.066 0.012 1 407 544 38 ILE HA H 3.941 0.014 1 408 544 38 ILE HB H 1.887 0.010 1 409 544 38 ILE HG12 H 1.582 0.017 2 410 544 38 ILE HG13 H 1.205 0.014 2 411 544 38 ILE HG2 H 0.891 0.000 2 412 544 38 ILE HD1 H 0.862 0.008 2 413 544 38 ILE C C 176.620 0.024 1 414 544 38 ILE CA C 62.238 0.114 1 415 544 38 ILE CB C 38.498 0.137 1 416 544 38 ILE CG1 C 27.842 0.029 1 417 544 38 ILE CG2 C 18.010 0.000 1 418 544 38 ILE N N 120.761 0.070 1 419 545 39 GLU H H 8.432 0.007 1 420 545 39 GLU HA H 4.033 0.009 1 421 545 39 GLU HB2 H 2.006 0.004 2 422 545 39 GLU HG2 H 2.254 0.006 2 423 545 39 GLU HG3 H 2.254 0.006 2 424 545 39 GLU C C 177.860 0.007 1 425 545 39 GLU CA C 58.554 0.087 1 426 545 39 GLU CB C 29.808 0.123 1 427 545 39 GLU CG C 36.417 0.072 1 428 545 39 GLU N N 122.322 0.103 1 429 546 40 GLY H H 8.147 0.006 1 430 546 40 GLY HA2 H 3.901 0.008 2 431 546 40 GLY HA3 H 3.901 0.008 2 432 546 40 GLY C C 174.685 0.032 1 433 546 40 GLY CA C 46.095 0.110 1 434 546 40 GLY N N 107.479 0.075 1 435 547 41 LEU H H 7.825 0.006 1 436 547 41 LEU HA H 4.282 0.016 1 437 547 41 LEU HB2 H 1.627 0.014 2 438 547 41 LEU HG H 1.641 0.000 1 439 547 41 LEU HD1 H 0.866 0.006 2 440 547 41 LEU HD2 H 0.855 0.006 2 441 547 41 LEU C C 177.290 0.003 1 442 547 41 LEU CA C 56.170 0.013 1 443 547 41 LEU CB C 42.853 0.051 1 444 547 41 LEU CG C 27.166 0.068 1 445 547 41 LEU CD1 C 25.495 0.000 2 446 547 41 LEU CD2 C 24.138 0.027 2 447 547 41 LEU N N 120.035 0.050 1 448 548 42 MET H H 7.989 0.004 1 449 548 42 MET HA H 4.345 0.019 1 450 548 42 MET HB2 H 1.989 0.008 2 451 548 42 MET HG2 H 2.514 0.005 2 452 548 42 MET HG3 H 2.465 0.010 2 453 548 42 MET HE H 2.013 0.004 2 454 548 42 MET C C 176.201 0.015 1 455 548 42 MET CA C 55.759 0.119 1 456 548 42 MET CB C 32.842 0.175 1 457 548 42 MET CG C 32.481 0.062 1 458 548 42 MET CE C 17.221 0.044 1 459 548 42 MET N N 115.999 0.059 1 460 549 43 HIS H H 8.070 0.009 1 461 549 43 HIS HA H 4.636 0.011 1 462 549 43 HIS HB2 H 3.161 0.019 2 463 549 43 HIS HB3 H 3.095 0.004 2 464 549 43 HIS HD2 H 7.064 0.007 1 465 549 43 HIS HE1 H 7.985 0.014 1 466 549 43 HIS C C 175.236 0.029 1 467 549 43 HIS CA C 56.676 0.084 1 468 549 43 HIS CB C 30.633 0.083 1 469 549 43 HIS CD2 C 119.955 0.248 1 470 549 43 HIS CE1 C 137.931 0.140 1 471 549 43 HIS N N 118.429 0.079 1 472 550 44 ASN H H 8.264 0.009 1 473 550 44 ASN HA H 4.681 0.014 1 474 550 44 ASN HB2 H 2.837 0.000 2 475 550 44 ASN HB3 H 2.776 0.000 2 476 550 44 ASN HD21 H 7.576 0.000 2 477 550 44 ASN HD22 H 6.882 0.000 2 478 550 44 ASN C C 175.490 0.006 1 479 550 44 ASN CA C 53.654 0.172 1 480 550 44 ASN CB C 39.012 0.048 1 481 550 44 ASN N N 118.991 0.023 1 482 550 44 ASN ND2 N 111.980 0.011 1 483 551 45 GLN H H 8.476 0.008 1 484 551 45 GLN HA H 4.308 0.009 1 485 551 45 GLN HB2 H 2.171 0.033 2 486 551 45 GLN HB3 H 1.973 0.025 2 487 551 45 GLN HG2 H 2.330 0.017 2 488 551 45 GLN HG3 H 2.330 0.017 2 489 551 45 GLN HE21 H 7.487 0.005 2 490 551 45 GLN HE22 H 6.771 0.005 2 491 551 45 GLN C C 175.822 0.030 1 492 551 45 GLN CA C 56.643 0.139 1 493 551 45 GLN CB C 29.066 0.034 1 494 551 45 GLN CG C 33.643 0.099 1 495 551 45 GLN N N 120.293 0.049 1 496 551 45 GLN NE2 N 111.677 0.077 1 497 552 46 ASP H H 8.313 0.004 1 498 552 46 ASP HA H 4.561 0.009 1 499 552 46 ASP HB2 H 2.691 0.016 2 500 552 46 ASP C C 176.791 0.011 1 501 552 46 ASP CA C 55.323 0.124 1 502 552 46 ASP CB C 41.312 0.111 1 503 552 46 ASP N N 119.795 0.043 1 504 553 47 GLY H H 8.188 0.004 1 505 553 47 GLY HA2 H 3.938 0.009 2 506 553 47 GLY HA3 H 3.938 0.009 2 507 553 47 GLY C C 174.488 0.017 1 508 553 47 GLY CA C 45.853 0.065 1 509 553 47 GLY N N 108.046 0.070 1 510 554 48 LEU H H 8.208 0.014 1 511 554 48 LEU HA H 4.294 0.019 1 512 554 48 LEU HB2 H 1.704 0.004 2 513 554 48 LEU HG H 1.632 0.016 1 514 554 48 LEU HD1 H 0.872 0.008 2 515 554 48 LEU C C 177.482 0.014 1 516 554 48 LEU CA C 56.499 0.042 1 517 554 48 LEU CB C 42.804 0.043 1 518 554 48 LEU CG C 27.176 0.070 1 519 554 48 LEU CD1 C 24.706 0.000 2 520 554 48 LEU N N 121.617 0.024 1 521 555 49 ILE H H 8.122 0.005 1 522 555 49 ILE HA H 4.065 0.016 1 523 555 49 ILE HB H 1.934 0.024 1 524 555 49 ILE HG12 H 1.542 0.007 2 525 555 49 ILE HG13 H 1.159 0.014 2 526 555 49 ILE HG2 H 0.862 0.005 2 527 555 49 ILE HD1 H 0.821 0.005 2 528 555 49 ILE C C 176.531 0.008 1 529 555 49 ILE CA C 62.080 0.128 1 530 555 49 ILE CB C 38.160 0.038 1 531 555 49 ILE CG1 C 28.423 0.000 1 532 555 49 ILE CG2 C 18.092 0.000 1 533 555 49 ILE CD1 C 13.360 0.037 1 534 555 49 ILE N N 117.777 0.050 1 535 556 50 CYS H H 8.330 0.008 1 536 556 50 CYS HA H 4.554 0.010 1 537 556 50 CYS HB2 H 3.178 0.008 2 538 556 50 CYS HB3 H 3.020 0.036 2 539 556 50 CYS C C 175.354 0.009 1 540 556 50 CYS CA C 56.208 0.098 1 541 556 50 CYS CB C 41.139 0.152 1 542 556 50 CYS N N 119.677 0.073 1 543 557 51 GLY H H 8.236 0.004 1 544 557 51 GLY HA2 H 3.937 0.010 2 545 557 51 GLY HA3 H 3.937 0.010 2 546 557 51 GLY C C 173.846 0.016 1 547 557 51 GLY CA C 45.777 0.063 1 548 557 51 GLY N N 108.585 0.085 1 549 558 52 LEU H H 7.934 0.010 1 550 558 52 LEU HA H 4.299 0.003 1 551 558 52 LEU HB2 H 1.696 0.008 2 552 558 52 LEU HG H 1.659 0.025 1 553 558 52 LEU HD1 H 0.870 0.007 2 554 558 52 LEU C C 176.883 0.007 1 555 558 52 LEU CA C 55.460 0.081 1 556 558 52 LEU CB C 42.753 0.067 1 557 558 52 LEU CG C 27.133 0.034 1 558 558 52 LEU CD1 C 25.361 0.132 2 559 558 52 LEU CD2 C 23.812 0.000 2 560 558 52 LEU N N 120.509 0.030 1 561 559 53 ARG H H 8.109 0.005 1 562 559 53 ARG HA H 4.356 0.006 1 563 559 53 ARG HB2 H 1.915 0.014 2 564 559 53 ARG HB3 H 1.759 0.002 2 565 559 53 ARG HG2 H 1.675 0.014 2 566 559 53 ARG HG3 H 1.608 0.031 2 567 559 53 ARG HD2 H 3.165 0.007 2 568 559 53 ARG HD3 H 3.165 0.007 2 569 559 53 ARG C C 175.184 0.004 1 570 559 53 ARG CA C 55.918 0.080 1 571 559 53 ARG CB C 31.046 0.187 1 572 559 53 ARG CG C 27.296 0.063 1 573 559 53 ARG CD C 43.463 0.066 1 574 559 53 ARG N N 120.139 0.098 1 575 560 54 GLN H H 7.922 0.004 1 576 560 54 GLN HA H 4.139 0.010 1 577 560 54 GLN HB2 H 2.110 0.024 2 578 560 54 GLN HB3 H 1.907 0.007 2 579 560 54 GLN HG2 H 2.286 0.008 2 580 560 54 GLN HG3 H 2.286 0.008 2 581 560 54 GLN HE21 H 7.510 0.004 2 582 560 54 GLN HE22 H 6.809 0.004 2 583 560 54 GLN C C 180.427 0.000 1 584 560 54 GLN CA C 57.450 0.156 1 585 560 54 GLN CB C 30.768 0.232 1 586 560 54 GLN CG C 34.731 0.277 1 587 560 54 GLN N N 126.050 0.059 1 588 560 54 GLN NE2 N 111.968 0.218 1 stop_ save_