data_19052 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of the Complete Internal Fusion Loop mutant L529A/I544A from Ebolavirus GP2 at pH 5.5 ; _BMRB_accession_number 19052 _BMRB_flat_file_name bmr19052.str _Entry_type original _Submission_date 2013-02-22 _Accession_date 2013-02-22 _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 Gregory Sonia M. . 2 Tamm Lukas K. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 292 "13C chemical shifts" 209 "15N chemical shifts" 49 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-05 update BMRB 'update entry citation' 2014-02-24 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 Ebolavirus_Fusion_Loop_L529A/I544A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Ebolavirus_Fusion_Loop_L529A/I544A $Ebolavirus_Fusion_Loop_L529A-I544A 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_L529A-I544A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ebolavirus_Fusion_Loop_L529A/I544A _Molecular_mass 5863.580 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 54 _Mol_residue_sequence ; AQPKCNPNLHYWTTQDEGAA IGAAWIPYFGPAAEGIYAEG 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 ALA 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 2014-05-11 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 19383 entity 100.00 54 98.15 98.15 7.10e-31 PDB 2M5F "Nmr Structure Of The Complete Internal Fusion Loop Mutant L529a/i544a From Ebolavirus Gp2 At Ph 5.5" 100.00 54 100.00 100.00 1.39e-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 7.10e-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 $Ebolavirus_Fusion_Loop_L529A-I544A Enterobacteria 562 Bacteria . Escherichia coli 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_L529A-I544A '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 $Ebolavirus_Fusion_Loop_L529A-I544A 600 uM [U-15N] 'Phosphate buffer' 30 mM 'natural abundance' NaCl 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _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 $Ebolavirus_Fusion_Loop_L529A-I544A 600 uM '[U-13C; U-15N]' 'Phosphate buffer' 30 mM 'natural abundance' NaCl 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_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 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 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCO' '3D H(CCO)NH' '3D C(CO)NH' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Ebolavirus_Fusion_Loop_L529A/I544A _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 H H 7.936 0.000 1 2 507 1 ALA HA H 4.003 0.007 1 3 507 1 ALA HB H 1.397 0.007 1 4 507 1 ALA C C 176.655 0.000 1 5 507 1 ALA CA C 51.870 0.236 1 6 507 1 ALA CB C 19.392 0.165 1 7 508 2 GLN H H 8.558 0.011 1 8 508 2 GLN HA H 4.590 0.010 1 9 508 2 GLN HB2 H 1.836 0.000 2 10 508 2 GLN HB3 H 1.836 0.000 2 11 508 2 GLN CA C 53.781 0.128 1 12 508 2 GLN CB C 29.074 0.246 1 13 508 2 GLN N N 120.688 0.011 1 14 509 3 PRO HA H 4.322 0.008 1 15 509 3 PRO HB2 H 2.176 0.006 2 16 509 3 PRO HB3 H 2.176 0.006 2 17 509 3 PRO HG2 H 1.873 0.029 2 18 509 3 PRO HG3 H 1.873 0.029 2 19 509 3 PRO HD2 H 3.571 0.014 2 20 509 3 PRO HD3 H 3.571 0.014 2 21 509 3 PRO C C 173.716 0.000 1 22 509 3 PRO CA C 63.284 0.271 1 23 509 3 PRO CB C 32.273 0.295 1 24 509 3 PRO CG C 27.728 0.253 1 25 509 3 PRO CD C 50.880 0.118 1 26 510 4 LYS H H 8.322 0.003 1 27 510 4 LYS HA H 4.205 0.003 1 28 510 4 LYS HB2 H 1.702 0.014 2 29 510 4 LYS HB3 H 1.633 0.012 2 30 510 4 LYS HG2 H 1.353 0.006 2 31 510 4 LYS HG3 H 1.353 0.006 2 32 510 4 LYS HD2 H 1.575 0.005 2 33 510 4 LYS HD3 H 1.575 0.005 2 34 510 4 LYS C C 173.988 0.000 1 35 510 4 LYS CA C 56.301 0.235 1 36 510 4 LYS CB C 33.419 0.228 1 37 510 4 LYS CG C 24.978 0.157 1 38 510 4 LYS CD C 29.239 0.186 1 39 510 4 LYS CE C 41.724 0.000 1 40 510 4 LYS N N 121.212 0.033 1 41 511 5 CYS H H 8.269 0.003 1 42 511 5 CYS HA H 4.558 0.010 1 43 511 5 CYS HB2 H 3.080 0.007 2 44 511 5 CYS HB3 H 2.957 0.039 2 45 511 5 CYS C C 176.901 0.000 1 46 511 5 CYS CA C 55.516 0.149 1 47 511 5 CYS CB C 41.836 0.063 1 48 511 5 CYS N N 119.342 0.097 1 49 512 6 ASN H H 8.605 0.009 1 50 512 6 ASN HA H 4.890 0.012 1 51 512 6 ASN HB2 H 2.751 0.010 2 52 512 6 ASN HB3 H 2.608 0.018 2 53 512 6 ASN HD21 H 7.535 0.000 2 54 512 6 ASN HD22 H 6.852 0.000 2 55 512 6 ASN CA C 51.259 0.240 1 56 512 6 ASN CB C 39.388 0.180 1 57 512 6 ASN N N 122.311 0.048 1 58 513 7 PRO HA H 4.295 0.012 1 59 513 7 PRO HB2 H 2.087 0.015 2 60 513 7 PRO HB3 H 2.087 0.015 2 61 513 7 PRO HG2 H 1.852 0.010 2 62 513 7 PRO HG3 H 1.852 0.010 2 63 513 7 PRO HD2 H 3.685 0.010 2 64 513 7 PRO HD3 H 3.685 0.010 2 65 513 7 PRO C C 173.951 0.000 1 66 513 7 PRO CA C 63.657 0.329 1 67 513 7 PRO CB C 32.188 0.177 1 68 513 7 PRO CG C 27.314 0.261 1 69 513 7 PRO CD C 51.022 0.156 1 70 514 8 ASN H H 8.288 0.006 1 71 514 8 ASN HA H 4.539 0.014 1 72 514 8 ASN HB2 H 2.747 0.013 2 73 514 8 ASN HB3 H 2.595 0.025 2 74 514 8 ASN HD21 H 7.537 0.009 2 75 514 8 ASN HD22 H 6.843 0.012 2 76 514 8 ASN C C 175.348 0.000 1 77 514 8 ASN CA C 53.557 0.263 1 78 514 8 ASN CB C 39.195 0.318 1 79 514 8 ASN N N 117.512 0.041 1 80 515 9 LEU H H 7.773 0.013 1 81 515 9 LEU HA H 4.157 0.005 1 82 515 9 LEU HB2 H 1.436 0.025 2 83 515 9 LEU HB3 H 1.436 0.025 2 84 515 9 LEU HG H 1.426 0.012 1 85 515 9 LEU HD1 H 0.767 0.016 2 86 515 9 LEU HD2 H 0.767 0.016 2 87 515 9 LEU C C 173.686 0.000 1 88 515 9 LEU CA C 55.344 0.289 1 89 515 9 LEU CB C 42.525 0.341 1 90 515 9 LEU CG C 27.296 0.405 1 91 515 9 LEU CD1 C 25.481 0.119 2 92 515 9 LEU CD2 C 25.329 0.230 2 93 515 9 LEU N N 121.066 0.054 1 94 516 10 HIS H H 8.109 0.002 1 95 516 10 HIS HA H 4.438 0.027 1 96 516 10 HIS HB2 H 2.900 0.014 2 97 516 10 HIS HB3 H 2.900 0.014 2 98 516 10 HIS HD2 H 6.976 0.009 1 99 516 10 HIS HE1 H 8.399 0.037 1 100 516 10 HIS C C 175.736 0.000 1 101 516 10 HIS CA C 55.806 0.245 1 102 516 10 HIS CB C 28.903 0.189 1 103 516 10 HIS CD2 C 120.579 0.002 1 104 516 10 HIS CE1 C 136.823 0.062 1 105 516 10 HIS N N 117.512 0.022 1 106 517 11 TYR H H 8.070 0.008 1 107 517 11 TYR HA H 4.206 0.006 1 108 517 11 TYR HB3 H 2.686 0.009 2 109 517 11 TYR HD1 H 6.662 0.008 3 110 517 11 TYR HD2 H 6.662 0.008 3 111 517 11 TYR HE1 H 6.666 0.015 3 112 517 11 TYR HE2 H 6.666 0.015 3 113 517 11 TYR C C 174.847 0.000 1 114 517 11 TYR CA C 59.252 0.181 1 115 517 11 TYR CB C 39.066 0.238 1 116 517 11 TYR CD1 C 133.416 0.161 3 117 517 11 TYR CE1 C 118.728 0.046 3 118 517 11 TYR N N 120.068 0.043 1 119 518 12 TRP H H 7.641 0.007 1 120 518 12 TRP HA H 4.549 0.027 1 121 518 12 TRP HB2 H 3.157 0.027 2 122 518 12 TRP HB3 H 3.157 0.027 2 123 518 12 TRP HD1 H 7.146 0.018 1 124 518 12 TRP HE1 H 10.342 0.006 1 125 518 12 TRP HE3 H 7.391 0.033 1 126 518 12 TRP HZ2 H 7.276 0.007 1 127 518 12 TRP C C 174.443 0.000 1 128 518 12 TRP CA C 57.822 0.241 1 129 518 12 TRP CB C 29.912 0.229 1 130 518 12 TRP CD1 C 127.440 0.137 1 131 518 12 TRP CE3 C 121.484 0.080 1 132 518 12 TRP CZ2 C 114.952 0.055 1 133 518 12 TRP N N 118.503 0.028 1 134 519 13 THR H H 7.887 0.011 1 135 519 13 THR HA H 4.340 0.011 1 136 519 13 THR HB H 4.160 0.013 1 137 519 13 THR HG2 H 1.044 0.006 1 138 519 13 THR C C 175.579 0.000 1 139 519 13 THR CA C 61.791 0.227 1 140 519 13 THR CB C 70.049 0.245 1 141 519 13 THR CG2 C 21.869 0.156 1 142 519 13 THR N N 112.242 0.022 1 143 520 14 THR H H 7.936 0.006 1 144 520 14 THR HA H 4.245 0.016 1 145 520 14 THR HB H 4.157 0.014 1 146 520 14 THR HG2 H 1.068 0.009 1 147 520 14 THR C C 175.402 0.000 1 148 520 14 THR CA C 62.140 0.246 1 149 520 14 THR CB C 69.994 0.296 1 150 520 14 THR CG2 C 22.022 0.163 1 151 520 14 THR N N 114.383 0.027 1 152 521 15 GLN H H 8.238 0.014 1 153 521 15 GLN HA H 4.167 0.011 1 154 521 15 GLN HB2 H 1.894 0.025 2 155 521 15 GLN HB3 H 1.894 0.025 2 156 521 15 GLN HG2 H 2.202 0.010 2 157 521 15 GLN HG3 H 2.202 0.010 2 158 521 15 GLN HE21 H 7.363 0.000 2 159 521 15 GLN C C 174.280 0.000 1 160 521 15 GLN CA C 56.569 0.243 1 161 521 15 GLN CB C 29.357 0.194 1 162 521 15 GLN CG C 34.057 0.162 1 163 521 15 GLN N N 121.482 0.019 1 164 522 16 ASP H H 8.151 0.002 1 165 522 16 ASP HA H 4.436 0.009 1 166 522 16 ASP HB2 H 2.567 0.018 2 167 522 16 ASP HB3 H 2.567 0.018 2 168 522 16 ASP C C 173.622 0.000 1 169 522 16 ASP CA C 55.067 0.321 1 170 522 16 ASP CB C 41.079 0.325 1 171 522 16 ASP N N 120.331 0.040 1 172 523 17 GLU H H 8.261 0.004 1 173 523 17 GLU HA H 4.086 0.006 1 174 523 17 GLU HB2 H 1.950 0.018 2 175 523 17 GLU HB3 H 1.950 0.018 2 176 523 17 GLU HG2 H 2.198 0.011 2 177 523 17 GLU HG3 H 2.198 0.011 2 178 523 17 GLU C C 173.037 0.000 1 179 523 17 GLU CA C 57.580 0.217 1 180 523 17 GLU CB C 29.542 0.235 1 181 523 17 GLU CG C 35.689 0.177 1 182 523 17 GLU N N 120.580 0.052 1 183 524 18 GLY H H 8.287 0.004 1 184 524 18 GLY HA2 H 3.759 0.009 2 185 524 18 GLY HA3 H 3.759 0.009 2 186 524 18 GLY C C 175.981 0.000 1 187 524 18 GLY CA C 45.936 0.305 1 188 524 18 GLY N N 108.383 0.029 1 189 525 19 ALA H H 7.846 0.002 1 190 525 19 ALA HA H 4.150 0.008 1 191 525 19 ALA HB H 1.293 0.012 1 192 525 19 ALA C C 172.507 0.000 1 193 525 19 ALA CA C 53.068 0.330 1 194 525 19 ALA CB C 19.406 0.238 1 195 525 19 ALA N N 122.951 0.019 1 196 526 20 ALA H H 8.014 0.006 1 197 526 20 ALA HA H 4.181 0.016 1 198 526 20 ALA HB H 1.283 0.017 1 199 526 20 ALA C C 172.070 0.000 1 200 526 20 ALA CA C 53.158 0.366 1 201 526 20 ALA CB C 19.271 0.228 1 202 526 20 ALA N N 122.022 0.009 1 203 527 21 ILE H H 7.907 0.012 1 204 527 21 ILE HA H 3.887 0.009 1 205 527 21 ILE HB H 1.742 0.017 1 206 527 21 ILE HG12 H 1.434 0.016 2 207 527 21 ILE HG13 H 1.042 0.013 2 208 527 21 ILE HG2 H 0.760 0.009 1 209 527 21 ILE HD1 H 0.688 0.032 1 210 527 21 ILE C C 173.664 0.000 1 211 527 21 ILE CA C 62.221 0.223 1 212 527 21 ILE CB C 38.735 0.238 1 213 527 21 ILE CG1 C 28.216 0.147 1 214 527 21 ILE CG2 C 17.938 0.216 1 215 527 21 ILE CD1 C 13.152 0.255 1 216 527 21 ILE N N 118.520 0.012 1 217 528 22 GLY H H 8.251 0.003 1 218 528 22 GLY HA2 H 3.755 0.009 2 219 528 22 GLY HA3 H 3.755 0.009 2 220 528 22 GLY C C 175.853 0.000 1 221 528 22 GLY CA C 46.143 0.333 1 222 528 22 GLY N N 109.901 0.034 1 223 529 23 ALA H H 7.968 0.009 1 224 529 23 ALA HA H 3.997 0.005 1 225 529 23 ALA HB H 1.274 0.018 1 226 529 23 ALA C C 171.603 0.000 1 227 529 23 ALA CA C 54.036 0.330 1 228 529 23 ALA CB C 19.173 0.274 1 229 529 23 ALA N N 122.244 0.015 1 230 530 24 ALA H H 8.161 0.012 1 231 530 24 ALA HA H 4.055 0.011 1 232 530 24 ALA HB H 1.224 0.018 1 233 530 24 ALA C C 172.413 0.000 1 234 530 24 ALA CA C 53.591 0.226 1 235 530 24 ALA CB C 19.102 0.276 1 236 530 24 ALA N N 119.150 0.034 1 237 531 25 TRP H H 7.758 0.004 1 238 531 25 TRP HA H 4.525 0.017 1 239 531 25 TRP HB2 H 3.246 0.037 2 240 531 25 TRP HB3 H 3.246 0.037 2 241 531 25 TRP HD1 H 7.192 0.015 1 242 531 25 TRP HE1 H 10.389 0.007 1 243 531 25 TRP HE3 H 7.434 0.036 1 244 531 25 TRP HZ2 H 7.333 0.004 1 245 531 25 TRP C C 173.708 0.000 1 246 531 25 TRP CA C 57.449 0.217 1 247 531 25 TRP CB C 30.079 0.138 1 248 531 25 TRP CD1 C 127.124 0.055 1 249 531 25 TRP CE3 C 121.312 0.029 1 250 531 25 TRP CZ2 C 115.073 0.016 1 251 531 25 TRP N N 115.703 0.018 1 252 532 26 ILE H H 7.515 0.012 1 253 532 26 ILE HA H 3.814 0.015 1 254 532 26 ILE HB H 1.811 0.005 1 255 532 26 ILE HG12 H 1.518 0.003 2 256 532 26 ILE HG13 H 1.010 0.000 2 257 532 26 ILE HG2 H 0.761 0.014 1 258 532 26 ILE HD1 H 0.684 0.021 1 259 532 26 ILE CA C 63.978 0.077 1 260 532 26 ILE CB C 37.291 0.149 1 261 532 26 ILE CG2 C 17.965 0.166 1 262 532 26 ILE CD1 C 13.186 0.051 1 263 532 26 ILE N N 120.648 0.024 1 264 533 27 PRO HA H 4.199 0.006 1 265 533 27 PRO HB2 H 2.097 0.009 2 266 533 27 PRO HB3 H 2.097 0.009 2 267 533 27 PRO HG2 H 1.779 0.011 2 268 533 27 PRO HG3 H 1.779 0.011 2 269 533 27 PRO HD2 H 3.567 0.018 2 270 533 27 PRO HD3 H 3.567 0.018 2 271 533 27 PRO C C 173.380 0.000 1 272 533 27 PRO CA C 64.877 0.256 1 273 533 27 PRO CB C 31.795 0.520 1 274 533 27 PRO CG C 28.183 0.319 1 275 533 27 PRO CD C 51.012 0.077 1 276 534 28 TYR H H 7.558 0.006 1 277 534 28 TYR HA H 4.127 0.016 1 278 534 28 TYR HB2 H 2.854 0.010 2 279 534 28 TYR HB3 H 2.854 0.010 2 280 534 28 TYR HD1 H 6.852 0.007 3 281 534 28 TYR HD2 H 6.852 0.007 3 282 534 28 TYR HE1 H 6.651 0.000 3 283 534 28 TYR HE2 H 6.651 0.000 3 284 534 28 TYR C C 174.356 0.000 1 285 534 28 TYR CA C 60.153 0.255 1 286 534 28 TYR CB C 38.665 0.222 1 287 534 28 TYR CD2 C 133.210 0.061 3 288 534 28 TYR CE2 C 118.315 0.000 3 289 534 28 TYR N N 114.701 0.062 1 290 535 29 PHE H H 8.003 0.008 1 291 535 29 PHE HA H 4.381 0.019 1 292 535 29 PHE HB2 H 3.098 0.009 2 293 535 29 PHE HB3 H 2.917 0.011 2 294 535 29 PHE HD1 H 7.156 0.003 3 295 535 29 PHE HD2 H 7.156 0.003 3 296 535 29 PHE C C 174.160 0.000 1 297 535 29 PHE CA C 59.095 0.245 1 298 535 29 PHE CB C 40.607 0.355 1 299 535 29 PHE N N 116.978 0.039 1 300 536 30 GLY H H 8.130 0.004 1 301 536 30 GLY HA2 H 4.075 0.007 1 302 536 30 GLY HA3 H 4.075 0.007 1 303 536 30 GLY CA C 47.335 0.190 1 304 536 30 GLY N N 107.091 0.041 1 305 537 31 PRO HA H 4.244 0.013 1 306 537 31 PRO HB2 H 2.127 0.089 2 307 537 31 PRO HB3 H 2.127 0.089 2 308 537 31 PRO HG2 H 1.803 0.017 2 309 537 31 PRO HG3 H 1.803 0.017 2 310 537 31 PRO HD2 H 3.528 0.018 2 311 537 31 PRO HD3 H 3.528 0.018 2 312 537 31 PRO C C 171.319 0.000 1 313 537 31 PRO CA C 65.023 0.265 1 314 537 31 PRO CB C 31.842 0.093 1 315 537 31 PRO CG C 27.991 0.280 1 316 537 31 PRO CD C 50.787 0.234 1 317 538 32 ALA H H 7.913 0.008 1 318 538 32 ALA HA H 4.104 0.013 1 319 538 32 ALA HB H 1.347 0.013 1 320 538 32 ALA C C 171.431 0.000 1 321 538 32 ALA CA C 54.534 0.300 1 322 538 32 ALA CB C 18.866 0.208 1 323 538 32 ALA N N 120.335 0.044 1 324 539 33 ALA H H 8.105 0.008 1 325 539 33 ALA HA H 3.916 0.004 1 326 539 33 ALA HB H 1.320 0.012 1 327 539 33 ALA C C 171.593 0.000 1 328 539 33 ALA CA C 54.669 0.208 1 329 539 33 ALA CB C 18.929 0.255 1 330 539 33 ALA N N 120.016 0.053 1 331 540 34 GLU H H 8.081 0.003 1 332 540 34 GLU HA H 3.922 0.007 1 333 540 34 GLU HB2 H 1.996 0.013 2 334 540 34 GLU HB3 H 1.996 0.013 2 335 540 34 GLU HG2 H 2.282 0.029 2 336 540 34 GLU HG3 H 2.282 0.029 2 337 540 34 GLU C C 171.649 0.000 1 338 540 34 GLU CA C 59.055 0.276 1 339 540 34 GLU CB C 29.335 0.271 1 340 540 34 GLU CG C 35.638 0.240 1 341 540 34 GLU N N 116.288 0.021 1 342 541 35 GLY H H 8.063 0.007 1 343 541 35 GLY HA2 H 3.825 0.009 2 344 541 35 GLY HA3 H 3.825 0.009 2 345 541 35 GLY C C 174.868 0.000 1 346 541 35 GLY CA C 46.506 0.177 1 347 541 35 GLY N N 107.262 0.022 1 348 542 36 ILE H H 7.843 0.006 1 349 542 36 ILE HA H 3.760 0.011 1 350 542 36 ILE HB H 1.777 0.015 1 351 542 36 ILE HG12 H 1.526 0.011 2 352 542 36 ILE HG13 H 1.015 0.010 2 353 542 36 ILE HG2 H 0.738 0.010 1 354 542 36 ILE HD1 H 0.707 0.011 1 355 542 36 ILE C C 173.000 0.000 1 356 542 36 ILE CA C 64.103 0.206 1 357 542 36 ILE CB C 38.394 0.346 1 358 542 36 ILE CG1 C 28.911 0.154 1 359 542 36 ILE CG2 C 18.020 0.141 1 360 542 36 ILE CD1 C 13.391 0.253 1 361 542 36 ILE N N 120.614 0.053 1 362 543 37 TYR H H 8.027 0.007 1 363 543 37 TYR HA H 4.178 0.013 1 364 543 37 TYR HB2 H 2.913 0.037 2 365 543 37 TYR HB3 H 2.913 0.037 2 366 543 37 TYR HD1 H 6.949 0.011 3 367 543 37 TYR HD2 H 6.949 0.011 3 368 543 37 TYR HE1 H 6.658 0.004 3 369 543 37 TYR HE2 H 6.658 0.004 3 370 543 37 TYR C C 173.268 0.000 1 371 543 37 TYR CA C 60.547 0.229 1 372 543 37 TYR CB C 38.923 0.271 1 373 543 37 TYR CD2 C 133.286 0.076 3 374 543 37 TYR CE2 C 118.690 0.086 3 375 543 37 TYR N N 120.210 0.037 1 376 544 38 ALA H H 8.079 0.003 1 377 544 38 ALA HA H 3.953 0.008 1 378 544 38 ALA HB H 1.406 0.016 1 379 544 38 ALA C C 171.072 0.000 1 380 544 38 ALA CA C 54.440 0.215 1 381 544 38 ALA CB C 19.028 0.257 1 382 544 38 ALA N N 121.025 0.065 1 383 545 39 GLU H H 7.880 0.006 1 384 545 39 GLU HA H 4.096 0.011 1 385 545 39 GLU HB2 H 1.985 0.012 2 386 545 39 GLU HB3 H 1.985 0.012 2 387 545 39 GLU HG2 H 2.268 0.015 2 388 545 39 GLU HG3 H 2.268 0.015 2 389 545 39 GLU C C 172.525 0.000 1 390 545 39 GLU CA C 57.355 0.143 1 391 545 39 GLU CB C 29.517 0.293 1 392 545 39 GLU CG C 35.084 0.164 1 393 545 39 GLU N N 116.132 0.016 1 394 546 40 GLY H H 8.028 0.009 1 395 546 40 GLY HA2 H 3.773 0.014 2 396 546 40 GLY HA3 H 3.773 0.014 2 397 546 40 GLY C C 175.638 0.000 1 398 546 40 GLY CA C 46.241 0.176 1 399 546 40 GLY N N 107.283 0.018 1 400 547 41 LEU H H 7.865 0.019 1 401 547 41 LEU HA H 4.127 0.010 1 402 547 41 LEU HB2 H 1.489 0.014 2 403 547 41 LEU HB3 H 1.489 0.014 2 404 547 41 LEU HG H 1.458 0.013 1 405 547 41 LEU HD1 H 0.753 0.009 2 406 547 41 LEU HD2 H 0.753 0.009 2 407 547 41 LEU C C 172.747 0.000 1 408 547 41 LEU CA C 56.418 0.378 1 409 547 41 LEU CB C 42.717 0.233 1 410 547 41 LEU CG C 27.035 0.310 1 411 547 41 LEU CD1 C 25.597 0.108 1 412 547 41 LEU CD2 C 25.213 0.055 1 413 547 41 LEU N N 119.944 0.040 1 414 548 42 MET H H 7.958 0.002 1 415 548 42 MET HA H 4.231 0.017 1 416 548 42 MET HB2 H 1.905 0.013 2 417 548 42 MET HB3 H 1.905 0.013 2 418 548 42 MET HG2 H 2.386 0.024 1 419 548 42 MET HG3 H 2.386 0.024 1 420 548 42 MET C C 173.854 0.000 1 421 548 42 MET CA C 55.914 0.212 1 422 548 42 MET CB C 32.474 0.126 1 423 548 42 MET CG C 32.719 0.167 1 424 548 42 MET N N 115.796 0.058 1 425 549 43 HIS H H 8.059 0.002 1 426 549 43 HIS HA H 4.572 0.018 1 427 549 43 HIS HB2 H 3.213 0.005 2 428 549 43 HIS HB3 H 3.036 0.026 2 429 549 43 HIS HD2 H 7.175 0.010 1 430 549 43 HIS HE1 H 8.444 0.007 1 431 549 43 HIS C C 175.817 0.000 1 432 549 43 HIS CA C 55.746 0.179 1 433 549 43 HIS CB C 28.918 0.159 1 434 549 43 HIS CD2 C 120.303 0.348 1 435 549 43 HIS CE1 C 136.933 0.044 1 436 549 43 HIS N N 116.928 0.042 1 437 550 44 ASN H H 8.222 0.003 1 438 550 44 ASN HA H 4.554 0.022 1 439 550 44 ASN HB2 H 2.722 0.016 2 440 550 44 ASN HB3 H 2.722 0.016 2 441 550 44 ASN C C 174.738 0.000 1 442 550 44 ASN CA C 53.874 0.315 1 443 550 44 ASN CB C 38.883 0.163 1 444 550 44 ASN N N 118.413 0.058 1 445 551 45 GLN H H 8.336 0.001 1 446 551 45 GLN HA H 4.217 0.012 1 447 551 45 GLN HB2 H 1.866 0.014 2 448 551 45 GLN HB3 H 1.866 0.014 2 449 551 45 GLN HG2 H 2.239 0.014 2 450 551 45 GLN HG3 H 2.239 0.014 2 451 551 45 GLN HE21 H 7.357 0.000 2 452 551 45 GLN C C 173.745 0.000 1 453 551 45 GLN CA C 56.477 0.225 1 454 551 45 GLN CB C 29.046 0.305 1 455 551 45 GLN CG C 33.891 0.248 1 456 551 45 GLN N N 119.844 0.018 1 457 552 46 ASP H H 8.192 0.005 1 458 552 46 ASP HA H 4.434 0.006 1 459 552 46 ASP HB2 H 2.590 0.006 2 460 552 46 ASP HB3 H 2.590 0.006 2 461 552 46 ASP C C 173.446 0.000 1 462 552 46 ASP CA C 55.146 0.233 1 463 552 46 ASP CB C 41.174 0.260 1 464 552 46 ASP N N 119.497 0.093 1 465 553 47 GLY H H 8.114 0.002 1 466 553 47 GLY HA2 H 3.825 0.004 2 467 553 47 GLY HA3 H 3.825 0.004 2 468 553 47 GLY C C 175.627 0.000 1 469 553 47 GLY CA C 45.791 0.061 1 470 553 47 GLY N N 107.920 0.085 1 471 554 48 LEU H H 8.055 0.003 1 472 554 48 LEU HA H 4.150 0.019 1 473 554 48 LEU HB2 H 1.542 0.012 2 474 554 48 LEU HB3 H 1.542 0.012 2 475 554 48 LEU HG H 1.561 0.009 1 476 554 48 LEU HD1 H 0.789 0.011 2 477 554 48 LEU HD2 H 0.789 0.011 2 478 554 48 LEU C C 172.742 0.000 1 479 554 48 LEU CA C 56.520 0.232 1 480 554 48 LEU CB C 42.857 0.211 1 481 554 48 LEU CG C 27.321 0.218 1 482 554 48 LEU CD1 C 25.347 0.349 1 483 554 48 LEU N N 121.436 0.021 1 484 555 49 ILE H H 7.946 0.006 1 485 555 49 ILE HA H 3.947 0.010 1 486 555 49 ILE HB H 1.803 0.010 1 487 555 49 ILE HG12 H 1.472 0.038 2 488 555 49 ILE HG13 H 1.058 0.006 2 489 555 49 ILE HG2 H 0.770 0.004 1 490 555 49 ILE HD1 H 0.723 0.020 1 491 555 49 ILE C C 174.354 0.000 1 492 555 49 ILE CA C 62.214 0.255 1 493 555 49 ILE CB C 38.447 0.190 1 494 555 49 ILE CG1 C 28.760 0.110 1 495 555 49 ILE CG2 C 18.071 0.119 1 496 555 49 ILE CD1 C 13.358 0.294 1 497 555 49 ILE N N 117.147 0.036 1 498 556 50 CYS H H 8.193 0.011 1 499 556 50 CYS HA H 4.439 0.008 1 500 556 50 CYS HB2 H 3.084 0.013 2 501 556 50 CYS HB3 H 2.903 0.011 2 502 556 50 CYS C C 174.864 0.000 1 503 556 50 CYS CA C 55.915 0.187 1 504 556 50 CYS CB C 40.902 0.037 1 505 556 50 CYS N N 119.354 0.116 1 506 557 51 GLY H H 8.112 0.006 1 507 557 51 GLY HA2 H 3.842 0.018 2 508 557 51 GLY HA3 H 3.842 0.018 2 509 557 51 GLY C C 176.365 0.000 1 510 557 51 GLY CA C 45.923 0.339 1 511 557 51 GLY N N 108.370 0.061 1 512 558 52 LEU H H 7.816 0.014 1 513 558 52 LEU HA H 4.209 0.018 1 514 558 52 LEU HB2 H 1.589 0.013 2 515 558 52 LEU HB3 H 1.589 0.013 2 516 558 52 LEU HG H 1.524 0.029 1 517 558 52 LEU HD1 H 0.762 0.010 2 518 558 52 LEU HD2 H 0.762 0.010 2 519 558 52 LEU C C 173.387 0.000 1 520 558 52 LEU CA C 55.568 0.304 1 521 558 52 LEU CB C 42.943 0.235 1 522 558 52 LEU CG C 27.491 0.309 1 523 558 52 LEU CD1 C 25.459 0.174 1 524 558 52 LEU N N 120.302 0.024 1 525 559 53 ARG H H 7.996 0.017 1 526 559 53 ARG HA H 4.246 0.011 1 527 559 53 ARG HB2 H 1.797 0.012 2 528 559 53 ARG HB3 H 1.797 0.012 2 529 559 53 ARG HG2 H 1.565 0.012 2 530 559 53 ARG HG3 H 1.565 0.012 2 531 559 53 ARG HD2 H 3.060 0.005 2 532 559 53 ARG HD3 H 3.060 0.005 2 533 559 53 ARG HE H 7.260 0.004 1 534 559 53 ARG HH22 H 6.682 0.000 2 535 559 53 ARG C C 175.047 0.000 1 536 559 53 ARG CA C 55.858 0.320 1 537 559 53 ARG CB C 30.806 0.092 1 538 559 53 ARG CG C 27.426 0.176 1 539 559 53 ARG CD C 43.761 0.171 1 540 559 53 ARG N N 119.826 0.031 1 541 560 54 GLN H H 7.820 0.004 1 542 560 54 GLN HA H 4.032 0.006 1 543 560 54 GLN HB2 H 2.180 0.005 2 544 560 54 GLN HB3 H 1.967 0.006 2 545 560 54 GLN HG2 H 2.185 0.003 2 546 560 54 GLN HG3 H 2.185 0.003 2 547 560 54 GLN CA C 57.680 0.253 1 548 560 54 GLN CB C 30.237 0.000 1 549 560 54 GLN CG C 34.877 0.133 1 550 560 54 GLN N N 125.816 0.028 1 stop_ save_