data_19383 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of the Complete Internal Fusion Loop mutant I544A from Ebolavirus GP2 at pH 5.5 ; _BMRB_accession_number 19383 _BMRB_flat_file_name bmr19383.str _Entry_type original _Submission_date 2013-07-22 _Accession_date 2013-07-22 _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 Tamm Lukas K. . 2 Gregory Sonia M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 281 "13C chemical shifts" 190 "15N chemical shifts" 47 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-05 update BMRB 'update entry citation' 2014-04-07 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Ebolavirus Entry Requires a Compact Hydrophobic Fist at the Tip of the Fusion Loop.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24696482 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gregory Sonia M. . 2 Larsson Per . . 3 Nelson Elizabeth A. . 4 Kasson Peter M. . 5 White Judith M. . 6 Tamm Lukas K. . stop_ _Journal_abbreviation 'J. Virol.' _Journal_name_full 'Journal of virology' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Complete Internal Fusion Loop mutant I544A from Ebolavirus GP2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 5905.660 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 54 _Mol_residue_sequence ; AQPKCNPNLHYWTTQDEGAA IGLAWIPYFGPAAEGIYAEG 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 ALA 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 2015-04-23 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 98.15 98.15 9.20e-31 BMRB 17639 Ebolavirus_Fusion_Loop_pH_7.0 100.00 54 98.15 98.15 9.20e-31 BMRB 19052 Ebolavirus_Fusion_Loop_L529A/I544A 100.00 54 98.15 98.15 1.03e-30 PDB 2LCY "Nmr Structure Of The Complete Internal Fusion Loop From Ebolavirus Gp2 At Ph 5.5" 100.00 54 98.15 98.15 9.20e-31 PDB 2LCZ "Nmr Structure Of The Complete Internal Fusion Loop From Ebolavirus Gp2 At Ph 7.0" 100.00 54 98.15 98.15 9.20e-31 PDB 2M5F "Nmr Structure Of The Complete Internal Fusion Loop Mutant L529a/i544a From Ebolavirus Gp2 At Ph 5.5" 100.00 54 98.15 98.15 1.03e-30 PDB 2MB1 "Nmr Structure Of The Complete Internal Fusion Loop Mutant I544a From Ebolavirus Gp2 At Ph 5.5" 100.00 54 100.00 100.00 1.62e-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 5.57e-31 GB AAA96744 "envelope glycoprotein [Zaire ebolavirus]" 100.00 676 98.15 98.15 3.63e-31 GB AAB37095 "virion spike glycoprotein [Zaire ebolavirus]" 100.00 676 98.15 98.15 3.67e-31 GB AAB81004 "glycoprotein [Zaire ebolavirus]" 100.00 676 98.15 98.15 3.63e-31 GB AAC54887 "virion spike glycoprotein [Zaire ebolavirus]" 100.00 676 98.15 98.15 3.63e-31 GB AAC57989 "virion spike glycoprotein [Zaire ebolavirus]" 100.00 676 98.15 98.15 4.52e-31 REF NP_066246 "spike glycoprotein [Zaire ebolavirus]" 100.00 676 98.15 98.15 3.63e-31 SP O11457 "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 4.52e-31 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 3.67e-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 98.15 98.15 3.63e-31 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity Ebolavirus 186536 Viruses . Ebolavirus 'Zaire ebolavirus' 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 $entity 'recombinant technology' . Escherichia coli . pET41a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details '30 mM Phosphate buffer; 50 mM NaCl; pH 5.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 600 uM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 30 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 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 Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 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 C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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' '3D CBCA(CO)NH' '3D HNCO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 4.023 0.017 1 2 507 1 ALA HB H 1.399 0.017 1 3 507 1 ALA C C 180.691 0.000 1 4 507 1 ALA CA C 51.624 0.144 1 5 507 1 ALA CB C 19.230 0.064 1 6 508 2 GLN H H 8.575 0.003 1 7 508 2 GLN HA H 4.607 0.005 1 8 508 2 GLN HB2 H 1.849 0.000 2 9 508 2 GLN HB3 H 1.849 0.000 2 10 508 2 GLN CA C 53.627 0.000 1 11 508 2 GLN CB C 28.849 0.000 1 12 508 2 GLN N N 120.721 0.030 1 13 509 3 PRO HA H 4.329 0.013 1 14 509 3 PRO HB2 H 2.186 0.022 2 15 509 3 PRO HB3 H 2.186 0.022 2 16 509 3 PRO HG2 H 1.884 0.036 2 17 509 3 PRO HG3 H 1.884 0.036 2 18 509 3 PRO HD2 H 3.619 0.058 2 19 509 3 PRO HD3 H 3.619 0.058 2 20 509 3 PRO C C 177.740 0.000 1 21 509 3 PRO CA C 63.094 0.151 1 22 509 3 PRO CB C 32.083 0.382 1 23 509 3 PRO CG C 27.277 0.005 1 24 509 3 PRO CD C 50.569 0.097 1 25 510 4 LYS H H 8.330 0.009 1 26 510 4 LYS HA H 4.233 0.054 1 27 510 4 LYS HB2 H 1.706 0.022 2 28 510 4 LYS HB3 H 1.652 0.005 2 29 510 4 LYS HG2 H 1.358 0.023 2 30 510 4 LYS HG3 H 1.358 0.023 2 31 510 4 LYS HD2 H 1.588 0.005 2 32 510 4 LYS HD3 H 1.588 0.005 2 33 510 4 LYS HE2 H 3.057 0.006 2 34 510 4 LYS HE3 H 3.057 0.006 2 35 510 4 LYS C C 177.951 0.000 1 36 510 4 LYS CA C 55.910 0.215 1 37 510 4 LYS CB C 32.985 0.132 1 38 510 4 LYS CG C 24.667 0.147 1 39 510 4 LYS CD C 28.959 0.043 1 40 510 4 LYS CE C 41.970 0.184 1 41 510 4 LYS N N 121.228 0.040 1 42 511 5 CYS H H 8.284 0.014 1 43 511 5 CYS HA H 4.562 0.005 1 44 511 5 CYS HB2 H 2.940 0.042 2 45 511 5 CYS HB3 H 2.940 0.042 2 46 511 5 CYS C C 180.885 0.000 1 47 511 5 CYS CA C 55.085 0.160 1 48 511 5 CYS CB C 41.809 0.242 1 49 511 5 CYS N N 119.374 0.106 1 50 512 6 ASN H H 8.614 0.009 1 51 512 6 ASN HA H 4.898 0.007 1 52 512 6 ASN HB2 H 2.758 0.006 2 53 512 6 ASN HB3 H 2.616 0.029 2 54 512 6 ASN HD22 H 6.876 0.000 2 55 512 6 ASN CA C 50.921 0.122 1 56 512 6 ASN CB C 39.105 0.151 1 57 512 6 ASN N N 122.292 0.069 1 58 513 7 PRO HA H 4.294 0.018 1 59 513 7 PRO HB2 H 2.100 0.009 2 60 513 7 PRO HB3 H 2.100 0.009 2 61 513 7 PRO HG2 H 1.850 0.020 2 62 513 7 PRO HG3 H 1.850 0.020 2 63 513 7 PRO HD2 H 3.704 0.010 2 64 513 7 PRO HD3 H 3.704 0.010 2 65 513 7 PRO C C 177.920 0.000 1 66 513 7 PRO CA C 63.373 0.086 1 67 513 7 PRO CB C 31.880 0.116 1 68 513 7 PRO CG C 27.123 0.157 1 69 513 7 PRO CD C 50.698 0.150 1 70 514 8 ASN H H 8.285 0.006 1 71 514 8 ASN HA H 4.557 0.016 1 72 514 8 ASN HB2 H 2.749 0.008 2 73 514 8 ASN HB3 H 2.614 0.017 2 74 514 8 ASN HD21 H 7.560 0.001 2 75 514 8 ASN HD22 H 6.818 0.000 2 76 514 8 ASN C C 179.369 0.000 1 77 514 8 ASN CA C 53.454 0.257 1 78 514 8 ASN CB C 38.954 0.162 1 79 514 8 ASN N N 117.476 0.031 1 80 515 9 LEU H H 7.770 0.005 1 81 515 9 LEU HA H 4.154 0.006 1 82 515 9 LEU HB2 H 1.394 0.020 2 83 515 9 LEU HB3 H 1.394 0.020 2 84 515 9 LEU HG H 1.445 0.037 1 85 515 9 LEU HD1 H 0.749 0.016 1 86 515 9 LEU HD2 H 0.749 0.016 1 87 515 9 LEU C C 177.719 0.000 1 88 515 9 LEU CA C 55.268 0.242 1 89 515 9 LEU CB C 42.079 0.074 1 90 515 9 LEU CG C 27.318 0.279 1 91 515 9 LEU CD1 C 23.609 0.066 1 92 515 9 LEU N N 121.054 0.027 1 93 516 10 HIS H H 8.126 0.007 1 94 516 10 HIS HA H 4.451 0.004 1 95 516 10 HIS HB2 H 2.882 0.024 2 96 516 10 HIS HB3 H 2.882 0.024 2 97 516 10 HIS C C 179.871 0.000 1 98 516 10 HIS CA C 55.414 0.252 1 99 516 10 HIS CB C 28.867 0.080 1 100 516 10 HIS N N 117.461 0.086 1 101 517 11 TYR H H 8.101 0.011 1 102 517 11 TYR HA H 4.222 0.021 1 103 517 11 TYR HB3 H 2.708 0.017 1 104 517 11 TYR HD1 H 6.964 0.000 3 105 517 11 TYR HD2 H 6.964 0.000 3 106 517 11 TYR HE1 H 6.695 0.002 3 107 517 11 TYR HE2 H 6.695 0.002 3 108 517 11 TYR C C 178.883 0.000 1 109 517 11 TYR CA C 59.410 0.818 1 110 517 11 TYR CB C 38.843 0.181 1 111 517 11 TYR N N 120.302 0.135 1 112 518 12 TRP H H 7.665 0.005 1 113 518 12 TRP HA H 4.569 0.018 1 114 518 12 TRP HB2 H 3.193 0.025 2 115 518 12 TRP HB3 H 3.193 0.025 2 116 518 12 TRP HE3 H 7.411 0.014 1 117 518 12 TRP C C 178.468 0.000 1 118 518 12 TRP CA C 57.501 0.051 1 119 518 12 TRP CB C 29.619 0.247 1 120 518 12 TRP N N 118.660 0.066 1 121 519 13 THR H H 7.894 0.004 1 122 519 13 THR HA H 4.351 0.004 1 123 519 13 THR HB H 4.179 0.013 1 124 519 13 THR HG2 H 1.054 0.019 1 125 519 13 THR C C 179.594 0.000 1 126 519 13 THR CA C 61.654 0.195 1 127 519 13 THR CB C 69.859 0.153 1 128 519 13 THR CG2 C 21.440 0.118 1 129 519 13 THR N N 112.373 0.035 1 130 520 14 THR H H 7.957 0.008 1 131 520 14 THR HA H 4.256 0.049 1 132 520 14 THR HB H 4.156 0.025 1 133 520 14 THR HG2 H 1.080 0.014 1 134 520 14 THR C C 179.419 0.000 1 135 520 14 THR CA C 62.019 0.068 1 136 520 14 THR CB C 69.709 0.084 1 137 520 14 THR CG2 C 21.636 0.091 1 138 520 14 THR N N 114.438 0.041 1 139 521 15 GLN H H 8.224 0.005 1 140 521 15 GLN HA H 4.175 0.022 1 141 521 15 GLN HB2 H 1.853 0.020 2 142 521 15 GLN HB3 H 1.853 0.020 2 143 521 15 GLN HG2 H 2.202 0.016 2 144 521 15 GLN HG3 H 2.202 0.016 2 145 521 15 GLN HE21 H 6.669 0.016 2 146 521 15 GLN HE22 H 7.381 0.000 2 147 521 15 GLN C C 178.345 0.000 1 148 521 15 GLN CA C 56.302 0.158 1 149 521 15 GLN CB C 29.118 0.157 1 150 521 15 GLN CG C 34.128 0.243 1 151 521 15 GLN N N 121.453 0.053 1 152 522 16 ASP H H 8.155 0.022 1 153 522 16 ASP HA H 4.461 0.038 1 154 522 16 ASP HB2 H 2.567 0.018 2 155 522 16 ASP HB3 H 2.567 0.018 2 156 522 16 ASP C C 177.838 0.000 1 157 522 16 ASP CA C 54.741 0.134 1 158 522 16 ASP CB C 40.847 0.088 1 159 522 16 ASP N N 120.227 0.092 1 160 523 17 GLU H H 8.250 0.010 1 161 523 17 GLU HA H 4.102 0.020 1 162 523 17 GLU HB2 H 1.970 0.042 2 163 523 17 GLU HB3 H 1.970 0.042 2 164 523 17 GLU HG2 H 2.217 0.013 2 165 523 17 GLU HG3 H 2.217 0.013 2 166 523 17 GLU C C 177.165 0.000 1 167 523 17 GLU CA C 57.161 0.141 1 168 523 17 GLU CB C 29.153 0.234 1 169 523 17 GLU CG C 34.970 0.231 1 170 523 17 GLU N N 120.511 0.061 1 171 524 18 GLY H H 8.308 0.008 1 172 524 18 GLY HA2 H 3.784 0.016 2 173 524 18 GLY HA3 H 3.784 0.016 2 174 524 18 GLY C C 179.999 0.000 1 175 524 18 GLY CA C 45.791 0.143 1 176 524 18 GLY N N 108.395 0.068 1 177 525 19 ALA H H 7.884 0.005 1 178 525 19 ALA HA H 4.139 0.018 1 179 525 19 ALA HB H 1.293 0.021 1 180 525 19 ALA C C 176.642 0.000 1 181 525 19 ALA CA C 52.706 0.207 1 182 525 19 ALA CB C 19.148 0.128 1 183 525 19 ALA N N 123.026 0.082 1 184 526 20 ALA H H 8.027 0.007 1 185 526 20 ALA HA H 4.164 0.009 1 186 526 20 ALA HB H 1.298 0.024 1 187 526 20 ALA C C 176.320 0.000 1 188 526 20 ALA CA C 52.788 0.087 1 189 526 20 ALA CB C 19.055 0.064 1 190 526 20 ALA N N 121.593 0.053 1 191 527 21 ILE H H 7.913 0.016 1 192 527 21 ILE HA H 3.874 0.017 1 193 527 21 ILE HB H 1.754 0.019 1 194 527 21 ILE HG12 H 1.410 0.015 2 195 527 21 ILE HG13 H 1.050 0.010 2 196 527 21 ILE HG2 H 0.775 0.004 1 197 527 21 ILE HD1 H 0.740 0.021 1 198 527 21 ILE C C 177.983 0.000 1 199 527 21 ILE CA C 61.894 0.142 1 200 527 21 ILE CB C 38.485 0.201 1 201 527 21 ILE CG1 C 27.787 0.135 1 202 527 21 ILE CG2 C 17.624 0.065 1 203 527 21 ILE CD1 C 13.276 0.124 1 204 527 21 ILE N N 117.907 0.045 1 205 528 22 GLY H H 8.045 0.009 1 206 528 22 GLY HA2 H 3.822 0.021 2 207 528 22 GLY HA3 H 3.822 0.021 2 208 528 22 GLY C C 180.040 0.000 1 209 528 22 GLY CA C 45.877 0.067 1 210 528 22 GLY N N 109.328 0.060 1 211 529 23 LEU H H 8.083 0.013 1 212 529 23 LEU HA H 4.076 0.004 1 213 529 23 LEU HB2 H 1.476 0.003 2 214 529 23 LEU HB3 H 1.476 0.003 2 215 529 23 LEU HD1 H 0.746 0.004 1 216 529 23 LEU HD2 H 0.746 0.004 1 217 529 23 LEU C C 177.413 0.000 1 218 529 23 LEU CA C 55.759 0.225 1 219 529 23 LEU CB C 42.321 0.267 1 220 529 23 LEU CD1 C 25.309 0.000 1 221 529 23 LEU N N 119.297 0.071 1 222 530 24 ALA H H 8.015 0.004 1 223 530 24 ALA HA H 4.035 0.005 1 224 530 24 ALA HB H 1.289 0.016 1 225 530 24 ALA C C 177.142 0.000 1 226 530 24 ALA CA C 53.814 0.291 1 227 530 24 ALA CB C 18.780 0.244 1 228 530 24 ALA N N 120.355 0.080 1 229 531 25 TRP H H 7.398 0.005 1 230 531 25 TRP HA H 4.589 0.020 1 231 531 25 TRP HB2 H 3.363 0.010 2 232 531 25 TRP HB3 H 3.162 0.012 2 233 531 25 TRP HE3 H 7.417 0.000 1 234 531 25 TRP C C 177.968 0.000 1 235 531 25 TRP CA C 56.378 0.008 1 236 531 25 TRP CB C 29.409 0.185 1 237 531 25 TRP N N 114.575 0.041 1 238 532 26 ILE H H 7.197 0.011 1 239 532 26 ILE HA H 3.768 0.015 1 240 532 26 ILE HG12 H 1.648 0.005 2 241 532 26 ILE HG13 H 0.999 0.000 2 242 532 26 ILE HG2 H 0.773 0.041 1 243 532 26 ILE HD1 H 0.601 0.087 1 244 532 26 ILE CA C 63.813 0.079 1 245 532 26 ILE CG2 C 17.424 0.086 1 246 532 26 ILE CD1 C 13.313 0.089 1 247 532 26 ILE N N 121.501 0.047 1 248 533 27 PRO HA H 4.169 0.010 1 249 533 27 PRO HB2 H 2.255 0.002 2 250 533 27 PRO HB3 H 2.084 0.000 2 251 533 27 PRO HG2 H 1.830 0.003 2 252 533 27 PRO HG3 H 1.830 0.003 2 253 533 27 PRO HD2 H 3.554 0.011 2 254 533 27 PRO HD3 H 3.554 0.011 2 255 533 27 PRO CA C 64.431 0.148 1 256 533 27 PRO CB C 32.238 0.000 1 257 533 27 PRO CG C 27.527 0.000 1 258 533 27 PRO CD C 50.594 0.171 1 259 534 28 TYR H H 8.066 0.000 1 260 534 28 TYR HA H 4.086 0.011 1 261 534 28 TYR HB2 H 2.902 0.020 2 262 534 28 TYR HB3 H 2.902 0.020 2 263 534 28 TYR HE1 H 6.908 0.000 3 264 534 28 TYR HE2 H 6.908 0.000 3 265 534 28 TYR CA C 60.819 0.095 1 266 534 28 TYR CB C 38.437 0.240 1 267 535 29 PHE H H 8.123 0.045 1 268 535 29 PHE HA H 4.316 0.002 1 269 535 29 PHE HB2 H 3.063 0.000 2 270 535 29 PHE HB3 H 2.879 0.000 2 271 535 29 PHE HD1 H 7.171 0.000 3 272 535 29 PHE HD2 H 7.171 0.000 3 273 535 29 PHE C C 175.669 0.000 1 274 535 29 PHE CA C 58.885 0.197 1 275 535 29 PHE CB C 40.304 0.000 1 276 536 30 GLY H H 8.031 0.005 1 277 536 30 GLY CA C 46.510 0.000 1 278 536 30 GLY N N 107.103 0.107 1 279 537 31 PRO HA H 4.210 0.007 1 280 537 31 PRO HB2 H 2.258 0.015 2 281 537 31 PRO HB3 H 2.025 0.000 2 282 537 31 PRO HG2 H 1.821 0.021 2 283 537 31 PRO HG3 H 1.821 0.021 2 284 537 31 PRO HD2 H 3.404 0.052 2 285 537 31 PRO HD3 H 3.404 0.052 2 286 537 31 PRO C C 175.183 0.000 1 287 537 31 PRO CA C 64.563 0.432 1 288 537 31 PRO CB C 31.618 0.039 1 289 537 31 PRO CG C 27.489 0.032 1 290 537 31 PRO CD C 50.474 0.121 1 291 538 32 ALA H H 7.799 0.103 1 292 538 32 ALA HA H 4.095 0.019 1 293 538 32 ALA HB H 1.330 0.022 1 294 538 32 ALA C C 175.268 0.000 1 295 538 32 ALA CA C 54.373 0.134 1 296 538 32 ALA CB C 18.694 0.208 1 297 538 32 ALA N N 120.228 0.120 1 298 539 33 ALA H H 8.208 0.028 1 299 539 33 ALA HA H 3.883 0.009 1 300 539 33 ALA HB H 1.285 0.024 1 301 539 33 ALA C C 175.516 0.000 1 302 539 33 ALA CA C 54.526 0.144 1 303 539 33 ALA CB C 18.780 0.244 1 304 539 33 ALA N N 120.412 0.069 1 305 540 34 GLU H H 8.162 0.013 1 306 540 34 GLU HA H 3.933 0.023 1 307 540 34 GLU HB2 H 2.005 0.013 2 308 540 34 GLU HB3 H 2.005 0.013 2 309 540 34 GLU HG2 H 2.296 0.025 2 310 540 34 GLU HG3 H 2.296 0.025 2 311 540 34 GLU C C 176.525 0.000 1 312 540 34 GLU CA C 58.522 0.511 1 313 540 34 GLU CB C 28.907 0.178 1 314 540 34 GLU CG C 33.647 0.393 1 315 540 34 GLU N N 116.209 0.036 1 316 541 35 GLY H H 8.033 0.005 1 317 541 35 GLY HA2 H 3.807 0.002 2 318 541 35 GLY HA3 H 3.807 0.002 2 319 541 35 GLY C C 178.784 0.000 1 320 541 35 GLY CA C 45.692 0.191 1 321 541 35 GLY N N 107.297 0.069 1 322 542 36 ILE H H 7.870 0.004 1 323 542 36 ILE HA H 3.765 0.018 1 324 542 36 ILE HB H 1.786 0.009 1 325 542 36 ILE HG12 H 1.539 0.034 2 326 542 36 ILE HG13 H 1.030 0.019 2 327 542 36 ILE HD1 H 0.729 0.014 1 328 542 36 ILE C C 176.804 0.000 1 329 542 36 ILE CA C 63.871 0.130 1 330 542 36 ILE CB C 38.075 0.287 1 331 542 36 ILE CG1 C 28.651 0.385 1 332 542 36 ILE CG2 C 17.761 0.000 1 333 542 36 ILE CD1 C 13.284 0.234 1 334 542 36 ILE N N 121.066 0.081 1 335 543 37 TYR H H 8.066 0.006 1 336 543 37 TYR HA H 4.144 0.017 1 337 543 37 TYR HB2 H 2.912 0.019 2 338 543 37 TYR HB3 H 2.912 0.019 2 339 543 37 TYR HD1 H 6.953 0.000 3 340 543 37 TYR HD2 H 6.953 0.000 3 341 543 37 TYR HE1 H 6.844 0.000 3 342 543 37 TYR HE2 H 6.844 0.000 3 343 543 37 TYR C C 179.780 0.000 1 344 543 37 TYR CA C 60.629 0.179 1 345 543 37 TYR CB C 38.425 0.232 1 346 543 37 TYR N N 120.347 0.082 1 347 544 38 ALA H H 7.910 0.006 1 348 544 38 ALA HA H 3.926 0.021 1 349 544 38 ALA HB H 1.414 0.011 1 350 544 38 ALA C C 175.014 0.000 1 351 544 38 ALA CA C 54.262 0.149 1 352 544 38 ALA CB C 18.991 0.198 1 353 544 38 ALA N N 119.787 0.132 1 354 545 39 GLU H H 7.866 0.009 1 355 545 39 GLU HA H 4.056 0.032 1 356 545 39 GLU HB2 H 2.003 0.015 2 357 545 39 GLU HB3 H 2.003 0.015 2 358 545 39 GLU HG2 H 2.285 0.032 2 359 545 39 GLU HG3 H 2.285 0.032 2 360 545 39 GLU C C 176.541 0.000 1 361 545 39 GLU CA C 56.978 0.435 1 362 545 39 GLU CB C 29.625 0.470 1 363 545 39 GLU CG C 34.604 0.236 1 364 545 39 GLU N N 115.906 0.097 1 365 546 40 GLY H H 8.019 0.006 1 366 546 40 GLY HA2 H 3.813 0.014 2 367 546 40 GLY HA3 H 3.813 0.014 2 368 546 40 GLY C C 180.358 0.000 1 369 546 40 GLY CA C 45.645 0.274 1 370 546 40 GLY N N 107.293 0.084 1 371 547 41 LEU H H 7.892 0.005 1 372 547 41 LEU HA H 4.147 0.004 1 373 547 41 LEU HB2 H 1.487 0.024 2 374 547 41 LEU HB3 H 1.487 0.024 2 375 547 41 LEU HG H 1.439 0.014 1 376 547 41 LEU HD1 H 0.754 0.020 1 377 547 41 LEU HD2 H 0.754 0.020 1 378 547 41 LEU C C 176.730 0.000 1 379 547 41 LEU CA C 55.851 0.347 1 380 547 41 LEU CB C 42.514 0.064 1 381 547 41 LEU CG C 27.732 0.000 1 382 547 41 LEU CD1 C 25.057 0.000 2 383 547 41 LEU CD2 C 25.078 0.000 2 384 547 41 LEU N N 121.469 0.113 1 385 548 42 MET H H 7.995 0.006 1 386 548 42 MET HA H 4.218 0.023 1 387 548 42 MET HB2 H 1.908 0.020 2 388 548 42 MET HB3 H 1.908 0.020 2 389 548 42 MET HG2 H 2.412 0.071 2 390 548 42 MET HG3 H 2.412 0.071 2 391 548 42 MET C C 177.832 0.000 1 392 548 42 MET CA C 55.861 0.193 1 393 548 42 MET CB C 32.338 0.150 1 394 548 42 MET CG C 32.209 0.000 1 395 548 42 MET CE C 19.173 0.000 1 396 548 42 MET N N 116.092 0.089 1 397 549 43 HIS H H 8.074 0.004 1 398 549 43 HIS HA H 4.577 0.030 1 399 549 43 HIS HB2 H 3.048 0.023 2 400 549 43 HIS HB3 H 3.048 0.023 2 401 549 43 HIS C C 179.852 0.000 1 402 549 43 HIS CA C 55.656 0.102 1 403 549 43 HIS CB C 28.847 0.102 1 404 549 43 HIS N N 116.959 0.038 1 405 550 44 ASN H H 8.235 0.013 1 406 550 44 ASN HA H 4.611 0.015 1 407 550 44 ASN HB2 H 2.730 0.020 2 408 550 44 ASN HB3 H 2.730 0.020 2 409 550 44 ASN C C 178.753 0.000 1 410 550 44 ASN CA C 53.651 0.397 1 411 550 44 ASN CB C 38.884 0.153 1 412 550 44 ASN N N 118.599 0.076 1 413 551 45 GLN H H 8.359 0.006 1 414 551 45 GLN HA H 4.203 0.016 1 415 551 45 GLN HB2 H 1.883 0.007 2 416 551 45 GLN HB3 H 1.883 0.007 2 417 551 45 GLN HG2 H 2.227 0.031 2 418 551 45 GLN HG3 H 2.227 0.031 2 419 551 45 GLN HE21 H 6.674 0.000 2 420 551 45 GLN HE22 H 7.388 0.000 2 421 551 45 GLN C C 178.390 0.000 1 422 551 45 GLN CA C 56.276 0.167 1 423 551 45 GLN CB C 28.931 0.109 1 424 551 45 GLN CG C 33.863 0.242 1 425 551 45 GLN N N 119.902 0.038 1 426 552 46 ASP H H 8.190 0.012 1 427 552 46 ASP HA H 4.448 0.016 1 428 552 46 ASP HB2 H 2.604 0.018 2 429 552 46 ASP HB3 H 2.604 0.018 2 430 552 46 ASP C C 177.522 0.000 1 431 552 46 ASP CA C 54.856 0.214 1 432 552 46 ASP CB C 40.814 0.090 1 433 552 46 ASP N N 119.524 0.084 1 434 553 47 GLY H H 8.130 0.004 1 435 553 47 GLY HA2 H 3.832 0.021 2 436 553 47 GLY HA3 H 3.832 0.021 2 437 553 47 GLY C C 179.757 0.000 1 438 553 47 GLY CA C 45.626 0.099 1 439 553 47 GLY N N 108.043 0.084 1 440 554 48 LEU H H 8.081 0.014 1 441 554 48 LEU HA H 4.168 0.007 1 442 554 48 LEU HB2 H 1.502 0.049 2 443 554 48 LEU HB3 H 1.502 0.049 2 444 554 48 LEU HG H 1.576 0.006 1 445 554 48 LEU HD1 H 0.798 0.009 1 446 554 48 LEU HD2 H 0.798 0.009 1 447 554 48 LEU C C 176.732 0.000 1 448 554 48 LEU CA C 56.145 0.080 1 449 554 48 LEU CB C 42.513 0.143 1 450 554 48 LEU CG C 26.862 0.216 1 451 554 48 LEU CD1 C 24.913 0.064 1 452 554 48 LEU N N 121.485 0.077 1 453 555 49 ILE H H 7.976 0.012 1 454 555 49 ILE HA H 3.954 0.009 1 455 555 49 ILE HB H 1.817 0.010 1 456 555 49 ILE HG12 H 1.551 0.037 2 457 555 49 ILE HG13 H 1.065 0.028 2 458 555 49 ILE HG2 H 0.781 0.002 1 459 555 49 ILE HD1 H 0.749 0.025 1 460 555 49 ILE C C 178.242 0.000 1 461 555 49 ILE CA C 61.929 0.094 1 462 555 49 ILE CB C 38.317 0.243 1 463 555 49 ILE CG1 C 28.497 0.278 1 464 555 49 ILE CG2 C 17.721 0.150 1 465 555 49 ILE CD1 C 13.273 0.074 1 466 555 49 ILE N N 117.390 0.073 1 467 556 50 CYS H H 8.214 0.009 1 468 556 50 CYS HA H 4.411 0.037 1 469 556 50 CYS HB2 H 3.328 0.000 2 470 556 50 CYS HB3 H 2.930 0.036 2 471 556 50 CYS C C 178.872 0.000 1 472 556 50 CYS CA C 56.233 0.114 1 473 556 50 CYS CB C 41.438 0.572 1 474 556 50 CYS N N 119.495 0.068 1 475 557 51 GLY H H 8.141 0.006 1 476 557 51 GLY HA2 H 3.834 0.025 2 477 557 51 GLY HA3 H 3.834 0.025 2 478 557 51 GLY C C 180.393 0.000 1 479 557 51 GLY CA C 45.701 0.227 1 480 557 51 GLY N N 108.419 0.051 1 481 558 52 LEU H H 7.837 0.015 1 482 558 52 LEU HA H 4.237 0.022 1 483 558 52 LEU HB2 H 1.599 0.018 2 484 558 52 LEU HB3 H 1.599 0.018 2 485 558 52 LEU HG H 1.534 0.018 1 486 558 52 LEU HD1 H 0.772 0.015 1 487 558 52 LEU HD2 H 0.772 0.015 1 488 558 52 LEU C C 177.398 0.000 1 489 558 52 LEU CA C 55.730 0.199 1 490 558 52 LEU CB C 42.585 0.071 1 491 558 52 LEU CG C 27.012 0.083 1 492 558 52 LEU CD1 C 24.318 0.838 1 493 558 52 LEU N N 120.318 0.034 1 494 559 53 ARG H H 8.007 0.007 1 495 559 53 ARG HA H 4.245 0.011 1 496 559 53 ARG HB2 H 1.805 0.019 2 497 559 53 ARG HB3 H 1.805 0.019 2 498 559 53 ARG HG2 H 1.572 0.016 2 499 559 53 ARG HG3 H 1.572 0.016 2 500 559 53 ARG HD2 H 3.081 0.022 2 501 559 53 ARG HD3 H 3.081 0.022 2 502 559 53 ARG C C 179.052 0.000 1 503 559 53 ARG CA C 55.773 0.065 1 504 559 53 ARG CB C 31.191 0.537 1 505 559 53 ARG CG C 26.998 0.108 1 506 559 53 ARG CD C 43.458 0.129 1 507 559 53 ARG N N 119.828 0.070 1 508 560 54 GLN H H 7.835 0.002 1 509 560 54 GLN HA H 4.274 0.011 1 510 560 54 GLN HB2 H 1.809 0.000 2 511 560 54 GLN HB3 H 1.809 0.000 2 512 560 54 GLN HG2 H 2.212 0.010 2 513 560 54 GLN HG3 H 2.212 0.010 2 514 560 54 GLN HE21 H 6.696 0.000 2 515 560 54 GLN HE22 H 7.258 0.000 2 516 560 54 GLN CA C 57.119 0.000 1 517 560 54 GLN CB C 30.376 0.000 1 518 560 54 GLN N N 125.774 0.026 1 stop_ save_