data_34393 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Bordetella pertussis adenylate cyclase toxin transmembrane segment 411-490 in DPC micelles ; _BMRB_accession_number 34393 _BMRB_flat_file_name bmr34393.str _Entry_type original _Submission_date 2019-04-15 _Accession_date 2019-04-15 _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 Masin J. . . 2 Bumba L. . . 3 Veverka V. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 401 "13C chemical shifts" 303 "15N chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-16 update BMRB 'update entry citation' 2020-05-08 original author 'original release' stop_ _Original_release_date 2020-05-05 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Negative charge of the AC-to-Hly linking segment modulates calcium-dependent membrane activities of Bordetella adenylate cyclase toxin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32333856 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sukova Anna . . 2 Bumba Ladislav . . 3 Srb Pavel . . 4 Veverka Vaclav . . 5 Stanek Ondrej . . 6 Holubova Jana . . 7 Chmelik Josef . . 8 Fiser Radovan . . 9 Sebo Peter . . 10 Masin Jiri . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta Biomembr.' _Journal_name_full 'Biochimica et biophysica acta. Biomembranes' _Journal_volume 1862 _Journal_issue 9 _Journal_ISSN 1879-2642 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 183310 _Page_last 183310 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Bifunctional hemolysin/adenylate cyclase (E.C.4.6.1.1)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 8226.117 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 80 _Mol_residue_sequence ; GSRSFSLGEVSDMAAVEAAE LEMTRQVLHAGARQDDAEPG VSGASAHWGQRALQGAQAVA AAQRLVHAIALMTQFGRAGS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 411 GLY 2 412 SER 3 413 ARG 4 414 SER 5 415 PHE 6 416 SER 7 417 LEU 8 418 GLY 9 419 GLU 10 420 VAL 11 421 SER 12 422 ASP 13 423 MET 14 424 ALA 15 425 ALA 16 426 VAL 17 427 GLU 18 428 ALA 19 429 ALA 20 430 GLU 21 431 LEU 22 432 GLU 23 433 MET 24 434 THR 25 435 ARG 26 436 GLN 27 437 VAL 28 438 LEU 29 439 HIS 30 440 ALA 31 441 GLY 32 442 ALA 33 443 ARG 34 444 GLN 35 445 ASP 36 446 ASP 37 447 ALA 38 448 GLU 39 449 PRO 40 450 GLY 41 451 VAL 42 452 SER 43 453 GLY 44 454 ALA 45 455 SER 46 456 ALA 47 457 HIS 48 458 TRP 49 459 GLY 50 460 GLN 51 461 ARG 52 462 ALA 53 463 LEU 54 464 GLN 55 465 GLY 56 466 ALA 57 467 GLN 58 468 ALA 59 469 VAL 60 470 ALA 61 471 ALA 62 472 ALA 63 473 GLN 64 474 ARG 65 475 LEU 66 476 VAL 67 477 HIS 68 478 ALA 69 479 ILE 70 480 ALA 71 481 LEU 72 482 MET 73 483 THR 74 484 GLN 75 485 PHE 76 486 GLY 77 487 ARG 78 488 ALA 79 489 GLY 80 490 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 'Bordetella pertussis' 520 Bacteria . Bordetella pertussis 'cya, cyaA, BN118_0468' 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_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details '450 uM [U-13C; U-15N] Cya411-490, 25 mM sodium phosphate, 100 mM sodium chloride, 1 mM TCEP, 100 mM [U-2H] DPC, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 450 uM '[U-13C; U-15N]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' TCEP 1 mM 'natural abundance' DPC 100 mM [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name YASARA _Version . loop_ _Vendor _Address _Electronic_address YASARA . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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' 125 . mM pH 7.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HCCH-TOCSY' '3D 1H-13C NOESY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name unit_1 _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 1 413 3 ARG HA H 4.352 0.000 . 2 413 3 ARG HB2 H 1.796 0.000 . 3 413 3 ARG HB3 H 1.720 0.000 . 4 413 3 ARG HG2 H 1.629 0.000 . 5 413 3 ARG HG3 H 1.629 0.000 . 6 413 3 ARG HD2 H 3.138 0.000 . 7 413 3 ARG HD3 H 3.138 0.000 . 8 413 3 ARG C C 176.022 0.001 . 9 413 3 ARG CA C 56.081 0.035 . 10 413 3 ARG CB C 30.873 0.082 . 11 413 3 ARG CG C 27.188 0.000 . 12 414 4 SER H H 8.282 0.003 . 13 414 4 SER HA H 4.415 0.000 . 14 414 4 SER HB2 H 3.768 0.000 . 15 414 4 SER HB3 H 3.768 0.000 . 16 414 4 SER C C 173.857 0.044 . 17 414 4 SER CA C 58.307 0.044 . 18 414 4 SER CB C 63.994 0.019 . 19 414 4 SER N N 116.667 0.023 . 20 415 5 PHE H H 8.310 0.001 . 21 415 5 PHE HA H 4.635 0.000 . 22 415 5 PHE HB2 H 3.087 0.000 . 23 415 5 PHE HB3 H 2.990 0.000 . 24 415 5 PHE HD1 H 7.201 0.000 . 25 415 5 PHE HD2 H 7.201 0.000 . 26 415 5 PHE HE1 H 7.251 0.000 . 27 415 5 PHE HE2 H 7.251 0.000 . 28 415 5 PHE C C 174.841 0.006 . 29 415 5 PHE CA C 57.763 0.040 . 30 415 5 PHE CB C 40.027 0.017 . 31 415 5 PHE CD1 C 132.012 0.000 . 32 415 5 PHE CE1 C 131.132 0.000 . 33 415 5 PHE N N 121.745 0.006 . 34 416 6 SER H H 8.149 0.000 . 35 416 6 SER HA H 4.517 0.000 . 36 416 6 SER HB2 H 3.900 0.000 . 37 416 6 SER HB3 H 3.793 0.000 . 38 416 6 SER C C 174.421 0.006 . 39 416 6 SER CA C 57.524 0.061 . 40 416 6 SER CB C 64.617 0.010 . 41 416 6 SER N N 116.866 0.004 . 42 417 7 LEU H H 8.669 0.001 . 43 417 7 LEU HA H 4.210 0.001 . 44 417 7 LEU HB2 H 1.669 0.000 . 45 417 7 LEU HB3 H 1.639 0.000 . 46 417 7 LEU HG H 1.701 0.000 . 47 417 7 LEU HD1 H 0.954 0.000 . 48 417 7 LEU HD2 H 0.881 0.000 . 49 417 7 LEU C C 178.092 0.003 . 50 417 7 LEU CA C 56.350 0.069 . 51 417 7 LEU CB C 42.055 0.038 . 52 417 7 LEU CG C 27.090 0.000 . 53 417 7 LEU CD1 C 25.076 0.000 . 54 417 7 LEU CD2 C 23.847 0.000 . 55 417 7 LEU N N 123.924 0.003 . 56 418 8 GLY H H 8.465 0.001 . 57 418 8 GLY HA2 H 3.915 0.000 . 58 418 8 GLY HA3 H 3.856 0.000 . 59 418 8 GLY C C 174.593 0.003 . 60 418 8 GLY CA C 45.893 0.011 . 61 418 8 GLY N N 107.838 0.005 . 62 419 9 GLU H H 8.035 0.001 . 63 419 9 GLU HA H 4.283 0.000 . 64 419 9 GLU HB2 H 2.070 0.000 . 65 419 9 GLU HB3 H 2.002 0.000 . 66 419 9 GLU HG2 H 2.258 0.000 . 67 419 9 GLU HG3 H 2.258 0.000 . 68 419 9 GLU C C 177.520 0.000 . 69 419 9 GLU CA C 57.235 0.018 . 70 419 9 GLU CB C 30.341 0.031 . 71 419 9 GLU CG C 36.625 0.000 . 72 419 9 GLU N N 120.228 0.004 . 73 420 10 VAL H H 8.057 0.001 . 74 420 10 VAL HA H 4.021 0.001 . 75 420 10 VAL HB H 2.167 0.000 . 76 420 10 VAL HG1 H 0.981 0.000 . 77 420 10 VAL HG2 H 0.937 0.000 . 78 420 10 VAL C C 176.413 0.001 . 79 420 10 VAL CA C 63.648 0.020 . 80 420 10 VAL CB C 32.279 0.048 . 81 420 10 VAL CG1 C 21.344 0.000 . 82 420 10 VAL CG2 C 21.502 0.000 . 83 420 10 VAL N N 119.604 0.029 . 84 421 11 SER H H 8.261 0.001 . 85 421 11 SER HA H 4.294 0.000 . 86 421 11 SER HB2 H 3.898 0.000 . 87 421 11 SER HB3 H 3.825 0.000 . 88 421 11 SER C C 174.886 0.000 . 89 421 11 SER CA C 59.692 0.008 . 90 421 11 SER CB C 63.696 0.004 . 91 421 11 SER N N 117.120 0.011 . 92 422 12 ASP H H 8.130 0.001 . 93 422 12 ASP HA H 4.569 0.000 . 94 422 12 ASP HB2 H 2.702 0.000 . 95 422 12 ASP HB3 H 2.702 0.000 . 96 422 12 ASP C C 177.114 0.001 . 97 422 12 ASP CA C 55.217 0.002 . 98 422 12 ASP CB C 41.022 0.012 . 99 422 12 ASP N N 121.691 0.011 . 100 423 13 MET H H 8.181 0.001 . 101 423 13 MET HA H 4.310 0.000 . 102 423 13 MET HB2 H 2.090 0.000 . 103 423 13 MET HB3 H 2.090 0.000 . 104 423 13 MET HG2 H 2.684 0.000 . 105 423 13 MET HG3 H 2.554 0.000 . 106 423 13 MET HE H 2.055 0.000 . 107 423 13 MET C C 176.991 0.002 . 108 423 13 MET CA C 56.914 0.012 . 109 423 13 MET CB C 32.779 0.008 . 110 423 13 MET CG C 32.355 0.045 . 111 423 13 MET CE C 17.086 0.000 . 112 423 13 MET N N 119.943 0.019 . 113 424 14 ALA H H 8.236 0.001 . 114 424 14 ALA HA H 4.189 0.000 . 115 424 14 ALA HB H 1.422 0.000 . 116 424 14 ALA C C 178.242 0.003 . 117 424 14 ALA CA C 53.658 0.020 . 118 424 14 ALA CB C 18.744 0.005 . 119 424 14 ALA N N 122.938 0.009 . 120 425 15 ALA H H 8.055 0.001 . 121 425 15 ALA HA H 4.217 0.000 . 122 425 15 ALA HB H 1.448 0.000 . 123 425 15 ALA C C 178.833 0.004 . 124 425 15 ALA CA C 53.638 0.020 . 125 425 15 ALA CB C 18.790 0.006 . 126 425 15 ALA N N 121.549 0.011 . 127 426 16 VAL H H 7.841 0.001 . 128 426 16 VAL HA H 3.904 0.000 . 129 426 16 VAL HB H 2.144 0.000 . 130 426 16 VAL HG1 H 1.001 0.000 . 131 426 16 VAL HG2 H 0.943 0.000 . 132 426 16 VAL C C 177.097 0.006 . 133 426 16 VAL CA C 64.102 0.025 . 134 426 16 VAL CB C 32.406 0.042 . 135 426 16 VAL CG1 C 21.669 0.000 . 136 426 16 VAL CG2 C 21.374 0.000 . 137 426 16 VAL N N 118.709 0.004 . 138 427 17 GLU H H 8.287 0.001 . 139 427 17 GLU HA H 4.213 0.000 . 140 427 17 GLU HB2 H 2.064 0.000 . 141 427 17 GLU HB3 H 2.002 0.000 . 142 427 17 GLU HG2 H 2.268 0.000 . 143 427 17 GLU HG3 H 2.268 0.000 . 144 427 17 GLU C C 177.641 0.003 . 145 427 17 GLU CA C 57.597 0.034 . 146 427 17 GLU CB C 29.822 0.021 . 147 427 17 GLU CG C 36.167 0.000 . 148 427 17 GLU N N 122.196 0.012 . 149 428 18 ALA H H 8.300 0.001 . 150 428 18 ALA HA H 4.166 0.000 . 151 428 18 ALA HB H 1.446 0.000 . 152 428 18 ALA C C 178.870 0.006 . 153 428 18 ALA CA C 54.012 0.004 . 154 428 18 ALA CB C 18.681 0.003 . 155 428 18 ALA N N 122.989 0.006 . 156 429 19 ALA H H 8.115 0.001 . 157 429 19 ALA HA H 4.190 0.000 . 158 429 19 ALA HB H 1.461 0.000 . 159 429 19 ALA C C 179.043 0.004 . 160 429 19 ALA CA C 54.083 0.003 . 161 429 19 ALA CB C 18.729 0.009 . 162 429 19 ALA N N 121.363 0.005 . 163 430 20 GLU H H 8.210 0.001 . 164 430 20 GLU HA H 4.157 0.000 . 165 430 20 GLU HB2 H 2.087 0.000 . 166 430 20 GLU HB3 H 2.069 0.000 . 167 430 20 GLU HG2 H 2.340 0.000 . 168 430 20 GLU HG3 H 2.241 0.000 . 169 430 20 GLU C C 177.944 0.005 . 170 430 20 GLU CA C 57.989 0.006 . 171 430 20 GLU CB C 29.754 0.028 . 172 430 20 GLU CG C 36.281 0.017 . 173 430 20 GLU N N 118.309 0.006 . 174 431 21 LEU H H 8.022 0.001 . 175 431 21 LEU HA H 4.224 0.000 . 176 431 21 LEU HB2 H 1.774 0.000 . 177 431 21 LEU HB3 H 1.635 0.000 . 178 431 21 LEU HG H 1.701 0.000 . 179 431 21 LEU HD1 H 0.953 0.000 . 180 431 21 LEU HD2 H 0.902 0.000 . 181 431 21 LEU C C 178.195 0.003 . 182 431 21 LEU CA C 56.408 0.082 . 183 431 21 LEU CB C 41.998 0.028 . 184 431 21 LEU CG C 27.079 0.000 . 185 431 21 LEU CD1 C 25.124 0.000 . 186 431 21 LEU CD2 C 24.019 0.000 . 187 431 21 LEU N N 121.296 0.010 . 188 432 22 GLU H H 8.189 0.001 . 189 432 22 GLU HA H 4.184 0.000 . 190 432 22 GLU HB2 H 2.065 0.000 . 191 432 22 GLU HB3 H 2.047 0.000 . 192 432 22 GLU HG2 H 2.281 0.000 . 193 432 22 GLU HG3 H 2.281 0.000 . 194 432 22 GLU C C 177.971 0.003 . 195 432 22 GLU CA C 58.084 0.012 . 196 432 22 GLU CB C 29.614 0.026 . 197 432 22 GLU CG C 36.035 0.000 . 198 432 22 GLU N N 120.531 0.006 . 199 433 23 MET H H 8.357 0.003 . 200 433 23 MET HA H 4.329 0.000 . 201 433 23 MET HB2 H 2.115 0.000 . 202 433 23 MET HB3 H 2.115 0.000 . 203 433 23 MET HG2 H 2.640 0.000 . 204 433 23 MET HG3 H 2.554 0.000 . 205 433 23 MET HE H 2.055 0.000 . 206 433 23 MET C C 177.475 0.004 . 207 433 23 MET CA C 57.477 0.033 . 208 433 23 MET CB C 32.422 0.000 . 209 433 23 MET CG C 32.367 0.054 . 210 433 23 MET CE C 17.086 0.000 . 211 433 23 MET N N 119.203 0.010 . 212 434 24 THR H H 8.005 0.005 . 213 434 24 THR HA H 4.081 0.000 . 214 434 24 THR HB H 4.270 0.000 . 215 434 24 THR HG2 H 1.211 0.000 . 216 434 24 THR C C 175.377 0.000 . 217 434 24 THR CA C 64.392 0.060 . 218 434 24 THR CB C 69.182 0.024 . 219 434 24 THR CG2 C 21.928 0.000 . 220 434 24 THR N N 113.912 0.007 . 221 435 25 ARG H H 8.095 0.001 . 222 435 25 ARG HA H 4.104 0.000 . 223 435 25 ARG HB2 H 1.897 0.000 . 224 435 25 ARG HB3 H 1.875 0.000 . 225 435 25 ARG HG2 H 1.683 0.008 . 226 435 25 ARG HG3 H 1.596 0.000 . 227 435 25 ARG HD2 H 3.179 0.000 . 228 435 25 ARG HD3 H 3.179 0.000 . 229 435 25 ARG C C 177.233 0.007 . 230 435 25 ARG CA C 58.089 0.025 . 231 435 25 ARG CB C 30.420 0.049 . 232 435 25 ARG CG C 27.492 0.073 . 233 435 25 ARG CD C 43.472 0.000 . 234 435 25 ARG N N 121.550 0.018 . 235 436 26 GLN H H 8.131 0.001 . 236 436 26 GLN HA H 4.189 0.000 . 237 436 26 GLN HB2 H 2.101 0.000 . 238 436 26 GLN HB3 H 2.083 0.000 . 239 436 26 GLN HG2 H 2.420 0.000 . 240 436 26 GLN HG3 H 2.420 0.000 . 241 436 26 GLN HE21 H 7.613 0.000 . 242 436 26 GLN HE22 H 6.807 0.000 . 243 436 26 GLN C C 177.164 0.012 . 244 436 26 GLN CA C 57.309 0.030 . 245 436 26 GLN CB C 28.906 0.008 . 246 436 26 GLN CG C 33.885 0.000 . 247 436 26 GLN N N 118.916 0.014 . 248 436 26 GLN NE2 N 111.956 0.008 . 249 437 27 VAL H H 8.011 0.001 . 250 437 27 VAL HA H 3.945 0.002 . 251 437 27 VAL HB H 2.106 0.000 . 252 437 27 VAL HG1 H 0.899 0.000 . 253 437 27 VAL HG2 H 0.980 0.001 . 254 437 27 VAL C C 176.587 0.000 . 255 437 27 VAL CA C 63.886 0.052 . 256 437 27 VAL CB C 32.306 0.038 . 257 437 27 VAL CG1 C 21.353 0.000 . 258 437 27 VAL CG2 C 21.467 0.000 . 259 437 27 VAL N N 119.741 0.017 . 260 438 28 LEU H H 8.073 0.002 . 261 438 28 LEU HA H 4.229 0.000 . 262 438 28 LEU HB2 H 1.648 0.000 . 263 438 28 LEU HB3 H 1.447 0.000 . 264 438 28 LEU HG H 1.620 0.000 . 265 438 28 LEU HD1 H 0.866 0.000 . 266 438 28 LEU HD2 H 0.818 0.000 . 267 438 28 LEU C C 177.426 0.000 . 268 438 28 LEU CA C 55.874 0.057 . 269 438 28 LEU CB C 42.124 0.076 . 270 438 28 LEU CG C 26.963 0.000 . 271 438 28 LEU CD1 C 25.232 0.000 . 272 438 28 LEU CD2 C 23.468 0.002 . 273 438 28 LEU N N 122.041 0.018 . 274 439 29 HIS H H 8.070 0.001 . 275 439 29 HIS HA H 4.548 0.000 . 276 439 29 HIS HB2 H 3.166 0.000 . 277 439 29 HIS HB3 H 3.082 0.000 . 278 439 29 HIS HD2 H 7.008 0.000 . 279 439 29 HIS C C 175.575 0.000 . 280 439 29 HIS CA C 56.561 0.018 . 281 439 29 HIS CB C 30.645 0.010 . 282 439 29 HIS CD2 C 119.952 0.000 . 283 439 29 HIS N N 118.722 0.014 . 284 440 30 ALA H H 8.152 0.001 . 285 440 30 ALA HA H 4.251 0.000 . 286 440 30 ALA HB H 1.406 0.000 . 287 440 30 ALA C C 178.325 0.001 . 288 440 30 ALA CA C 53.193 0.007 . 289 440 30 ALA CB C 19.097 0.009 . 290 440 30 ALA N N 124.162 0.005 . 291 441 31 GLY H H 8.344 0.000 . 292 441 31 GLY HA2 H 3.919 0.000 . 293 441 31 GLY HA3 H 3.892 0.000 . 294 441 31 GLY C C 173.758 0.002 . 295 441 31 GLY CA C 45.313 0.004 . 296 441 31 GLY N N 107.452 0.003 . 297 442 32 ALA H H 8.008 0.001 . 298 442 32 ALA HA H 4.307 0.000 . 299 442 32 ALA HB H 1.363 0.000 . 300 442 32 ALA C C 177.605 0.002 . 301 442 32 ALA CA C 52.401 0.022 . 302 442 32 ALA CB C 19.461 0.002 . 303 442 32 ALA N N 123.254 0.003 . 304 443 33 ARG H H 8.291 0.000 . 305 443 33 ARG HA H 4.305 0.000 . 306 443 33 ARG HB2 H 1.840 0.000 . 307 443 33 ARG HB3 H 1.747 0.000 . 308 443 33 ARG HG2 H 1.579 0.000 . 309 443 33 ARG HG3 H 1.579 0.000 . 310 443 33 ARG HD2 H 3.179 0.000 . 311 443 33 ARG HD3 H 3.179 0.000 . 312 443 33 ARG C C 176.348 0.001 . 313 443 33 ARG CA C 56.047 0.029 . 314 443 33 ARG CB C 30.985 0.023 . 315 443 33 ARG CG C 27.122 0.000 . 316 443 33 ARG N N 120.318 0.004 . 317 444 34 GLN H H 8.527 0.000 . 318 444 34 GLN HA H 4.320 0.000 . 319 444 34 GLN HB2 H 2.093 0.000 . 320 444 34 GLN HB3 H 1.956 0.000 . 321 444 34 GLN HG2 H 2.336 0.000 . 322 444 34 GLN HG3 H 2.336 0.000 . 323 444 34 GLN C C 175.664 0.000 . 324 444 34 GLN CA C 55.911 0.037 . 325 444 34 GLN CB C 29.528 0.010 . 326 444 34 GLN CG C 33.808 0.000 . 327 444 34 GLN N N 122.196 0.004 . 328 445 35 ASP H H 8.413 0.000 . 329 445 35 ASP HA H 4.564 0.000 . 330 445 35 ASP HB2 H 2.686 0.000 . 331 445 35 ASP HB3 H 2.592 0.000 . 332 445 35 ASP C C 175.961 0.001 . 333 445 35 ASP CA C 54.548 0.016 . 334 445 35 ASP CB C 41.267 0.010 . 335 445 35 ASP N N 121.515 0.002 . 336 446 36 ASP H H 8.233 0.000 . 337 446 36 ASP HA H 4.544 0.000 . 338 446 36 ASP HB2 H 2.652 0.000 . 339 446 36 ASP HB3 H 2.611 0.000 . 340 446 36 ASP C C 175.882 0.006 . 341 446 36 ASP CA C 54.434 0.018 . 342 446 36 ASP CB C 41.120 0.025 . 343 446 36 ASP N N 120.532 0.004 . 344 447 37 ALA H H 8.107 0.000 . 345 447 37 ALA HA H 4.277 0.000 . 346 447 37 ALA HB H 1.359 0.000 . 347 447 37 ALA C C 177.528 0.001 . 348 447 37 ALA CA C 52.407 0.022 . 349 447 37 ALA CB C 19.547 0.002 . 350 447 37 ALA N N 123.539 0.003 . 351 448 38 GLU H H 8.275 0.000 . 352 448 38 GLU HA H 4.544 0.000 . 353 448 38 GLU HB2 H 2.024 0.000 . 354 448 38 GLU HB3 H 1.904 0.000 . 355 448 38 GLU HG2 H 2.264 0.000 . 356 448 38 GLU HG3 H 2.264 0.000 . 357 448 38 GLU C C 174.667 0.000 . 358 448 38 GLU CA C 54.340 0.006 . 359 448 38 GLU CB C 29.835 0.019 . 360 448 38 GLU CG C 36.023 0.000 . 361 448 38 GLU N N 121.430 0.003 . 362 449 39 PRO HA H 4.387 0.000 . 363 449 39 PRO HB2 H 2.266 0.000 . 364 449 39 PRO HB3 H 1.924 0.000 . 365 449 39 PRO HG2 H 2.043 0.000 . 366 449 39 PRO HG3 H 1.997 0.000 . 367 449 39 PRO HD2 H 3.795 0.000 . 368 449 39 PRO HD3 H 3.702 0.000 . 369 449 39 PRO C C 177.758 0.001 . 370 449 39 PRO CA C 63.691 0.013 . 371 449 39 PRO CB C 32.097 0.018 . 372 449 39 PRO CG C 27.425 0.019 . 373 449 39 PRO CD C 50.639 0.006 . 374 450 40 GLY H H 8.498 0.000 . 375 450 40 GLY HA2 H 3.949 0.000 . 376 450 40 GLY HA3 H 3.949 0.000 . 377 450 40 GLY C C 174.398 0.000 . 378 450 40 GLY CA C 45.366 0.006 . 379 450 40 GLY N N 108.970 0.001 . 380 451 41 VAL H H 7.996 0.000 . 381 451 41 VAL HA H 4.148 0.001 . 382 451 41 VAL HB H 2.108 0.000 . 383 451 41 VAL HG1 H 0.921 0.000 . 384 451 41 VAL HG2 H 0.916 0.002 . 385 451 41 VAL C C 176.489 0.001 . 386 451 41 VAL CA C 62.529 0.020 . 387 451 41 VAL CB C 32.662 0.039 . 388 451 41 VAL CG1 C 21.111 0.019 . 389 451 41 VAL CG2 C 20.724 0.120 . 390 451 41 VAL N N 119.109 0.001 . 391 452 42 SER H H 8.447 0.001 . 392 452 42 SER HA H 4.436 0.001 . 393 452 42 SER HB2 H 3.869 0.000 . 394 452 42 SER HB3 H 3.869 0.000 . 395 452 42 SER C C 175.234 0.013 . 396 452 42 SER CA C 58.705 0.026 . 397 452 42 SER CB C 61.324 2.583 . 398 452 42 SER N N 118.963 0.001 . 399 453 43 GLY H H 8.443 0.001 . 400 453 43 GLY HA2 H 3.964 0.000 . 401 453 43 GLY HA3 H 3.964 0.000 . 402 453 43 GLY C C 174.242 0.000 . 403 453 43 GLY CA C 45.499 0.015 . 404 453 43 GLY N N 111.028 0.002 . 405 454 44 ALA H H 8.220 0.000 . 406 454 44 ALA HA H 4.284 0.000 . 407 454 44 ALA HB H 1.389 0.000 . 408 454 44 ALA C C 178.093 0.002 . 409 454 44 ALA CA C 53.045 0.009 . 410 454 44 ALA CB C 19.307 0.005 . 411 454 44 ALA N N 123.665 0.003 . 412 455 45 SER H H 8.276 0.001 . 413 455 45 SER HA H 4.311 0.000 . 414 455 45 SER HB2 H 3.836 0.000 . 415 455 45 SER HB3 H 3.804 0.000 . 416 455 45 SER C C 174.529 0.005 . 417 455 45 SER CA C 58.882 0.024 . 418 455 45 SER CB C 63.731 0.011 . 419 455 45 SER N N 114.439 0.006 . 420 456 46 ALA H H 8.163 0.000 . 421 456 46 ALA HA H 4.264 0.000 . 422 456 46 ALA HB H 1.280 0.000 . 423 456 46 ALA C C 177.611 0.003 . 424 456 46 ALA CA C 52.735 0.006 . 425 456 46 ALA CB C 19.304 0.007 . 426 456 46 ALA N N 125.208 0.005 . 427 457 47 HIS H H 8.205 0.001 . 428 457 47 HIS HA H 4.533 0.000 . 429 457 47 HIS HB2 H 3.092 0.000 . 430 457 47 HIS HB3 H 3.031 0.000 . 431 457 47 HIS HD2 H 6.901 0.000 . 432 457 47 HIS C C 176.588 0.006 . 433 457 47 HIS CA C 57.153 0.039 . 434 457 47 HIS CB C 31.230 0.025 . 435 457 47 HIS CD2 C 119.871 0.000 . 436 457 47 HIS N N 118.968 0.008 . 437 458 48 TRP H H 8.274 0.002 . 438 458 48 TRP HA H 4.370 0.000 . 439 458 48 TRP HB2 H 3.286 0.000 . 440 458 48 TRP HB3 H 3.286 0.000 . 441 458 48 TRP HD1 H 7.278 0.000 . 442 458 48 TRP HE1 H 10.666 0.000 . 443 458 48 TRP HE3 H 7.432 0.000 . 444 458 48 TRP HZ2 H 7.483 0.000 . 445 458 48 TRP HZ3 H 6.942 0.000 . 446 458 48 TRP HH2 H 7.070 0.000 . 447 458 48 TRP C C 177.607 0.006 . 448 458 48 TRP CA C 59.427 0.014 . 449 458 48 TRP CB C 29.174 0.031 . 450 458 48 TRP CD1 C 127.452 0.000 . 451 458 48 TRP CE3 C 120.804 0.000 . 452 458 48 TRP CZ2 C 114.609 0.000 . 453 458 48 TRP CZ3 C 120.971 0.000 . 454 458 48 TRP CH2 C 123.888 0.000 . 455 458 48 TRP N N 122.946 0.008 . 456 458 48 TRP NE1 N 130.685 0.000 . 457 459 49 GLY H H 9.081 0.001 . 458 459 49 GLY HA2 H 3.660 0.000 . 459 459 49 GLY HA3 H 3.660 0.000 . 460 459 49 GLY C C 174.830 0.005 . 461 459 49 GLY CA C 46.725 0.004 . 462 459 49 GLY N N 110.651 0.007 . 463 460 50 GLN H H 7.920 0.001 . 464 460 50 GLN HA H 4.058 0.000 . 465 460 50 GLN HB2 H 2.123 0.000 . 466 460 50 GLN HB3 H 2.087 0.000 . 467 460 50 GLN HG2 H 2.344 0.000 . 468 460 50 GLN HG3 H 2.344 0.000 . 469 460 50 GLN HE21 H 7.557 0.000 . 470 460 50 GLN HE22 H 6.827 0.000 . 471 460 50 GLN C C 177.978 0.004 . 472 460 50 GLN CA C 58.343 0.009 . 473 460 50 GLN CB C 28.665 0.020 . 474 460 50 GLN CG C 33.967 0.000 . 475 460 50 GLN N N 119.702 0.007 . 476 460 50 GLN NE2 N 111.701 0.001 . 477 461 51 ARG H H 8.088 0.001 . 478 461 51 ARG HA H 4.154 0.000 . 479 461 51 ARG HB2 H 1.889 0.000 . 480 461 51 ARG HB3 H 1.889 0.000 . 481 461 51 ARG HG2 H 1.697 0.000 . 482 461 51 ARG HG3 H 1.623 0.000 . 483 461 51 ARG HD2 H 3.194 0.000 . 484 461 51 ARG HD3 H 3.111 0.000 . 485 461 51 ARG C C 178.110 0.009 . 486 461 51 ARG CA C 58.159 0.079 . 487 461 51 ARG CB C 30.173 0.046 . 488 461 51 ARG CG C 27.382 0.014 . 489 461 51 ARG CD C 43.416 0.052 . 490 461 51 ARG N N 118.683 0.012 . 491 462 52 ALA H H 8.242 0.003 . 492 462 52 ALA HA H 4.126 0.000 . 493 462 52 ALA HB H 1.448 0.000 . 494 462 52 ALA C C 178.346 0.005 . 495 462 52 ALA CA C 54.510 0.010 . 496 462 52 ALA CB C 18.682 0.019 . 497 462 52 ALA N N 121.787 0.039 . 498 463 53 LEU H H 7.820 0.002 . 499 463 53 LEU HA H 4.164 0.000 . 500 463 53 LEU HB2 H 1.747 0.000 . 501 463 53 LEU HB3 H 1.651 0.000 . 502 463 53 LEU HG H 1.732 0.000 . 503 463 53 LEU HD1 H 0.899 0.000 . 504 463 53 LEU HD2 H 0.862 0.000 . 505 463 53 LEU C C 177.726 0.004 . 506 463 53 LEU CA C 56.515 0.017 . 507 463 53 LEU CB C 41.991 0.021 . 508 463 53 LEU CG C 27.075 0.000 . 509 463 53 LEU CD1 C 25.160 0.000 . 510 463 53 LEU CD2 C 23.999 0.000 . 511 463 53 LEU N N 117.231 0.006 . 512 464 54 GLN H H 7.939 0.002 . 513 464 54 GLN HA H 4.261 0.000 . 514 464 54 GLN HB2 H 2.131 0.000 . 515 464 54 GLN HB3 H 2.131 0.000 . 516 464 54 GLN HG2 H 2.494 0.000 . 517 464 54 GLN HG3 H 2.399 0.000 . 518 464 54 GLN HE21 H 7.550 0.000 . 519 464 54 GLN HE22 H 6.822 0.000 . 520 464 54 GLN C C 178.174 0.008 . 521 464 54 GLN CA C 57.306 0.028 . 522 464 54 GLN CB C 29.116 0.008 . 523 464 54 GLN CG C 34.082 0.079 . 524 464 54 GLN N N 117.594 0.017 . 525 464 54 GLN NE2 N 111.288 0.018 . 526 465 55 GLY H H 8.487 0.003 . 527 465 55 GLY HA2 H 3.917 0.000 . 528 465 55 GLY HA3 H 3.867 0.000 . 529 465 55 GLY C C 174.618 0.004 . 530 465 55 GLY CA C 46.642 0.113 . 531 465 55 GLY N N 108.880 0.011 . 532 466 56 ALA H H 8.404 0.001 . 533 466 56 ALA HA H 4.094 0.000 . 534 466 56 ALA HB H 1.485 0.000 . 535 466 56 ALA C C 179.766 0.001 . 536 466 56 ALA CA C 54.849 0.024 . 537 466 56 ALA CB C 18.559 0.025 . 538 466 56 ALA N N 122.966 0.011 . 539 467 57 GLN H H 8.265 0.003 . 540 467 57 GLN HA H 4.152 0.000 . 541 467 57 GLN HB2 H 2.223 0.004 . 542 467 57 GLN HB3 H 2.131 0.000 . 543 467 57 GLN HG2 H 2.528 0.000 . 544 467 57 GLN HG3 H 2.422 0.000 . 545 467 57 GLN HE21 H 7.550 0.000 . 546 467 57 GLN HE22 H 6.867 0.000 . 547 467 57 GLN C C 178.002 0.003 . 548 467 57 GLN CA C 58.373 0.016 . 549 467 57 GLN CB C 28.596 0.024 . 550 467 57 GLN CG C 34.438 0.020 . 551 467 57 GLN N N 116.762 0.023 . 552 467 57 GLN NE2 N 111.321 0.015 . 553 468 58 ALA H H 8.053 0.001 . 554 468 58 ALA HA H 4.151 0.000 . 555 468 58 ALA HB H 1.516 0.000 . 556 468 58 ALA C C 178.832 0.004 . 557 468 58 ALA CA C 54.911 0.025 . 558 468 58 ALA CB C 18.681 0.024 . 559 468 58 ALA N N 122.646 0.015 . 560 469 59 VAL H H 7.919 0.002 . 561 469 59 VAL HA H 3.713 0.000 . 562 469 59 VAL HB H 2.187 0.000 . 563 469 59 VAL HG1 H 1.057 0.000 . 564 469 59 VAL HG2 H 0.962 0.000 . 565 469 59 VAL C C 177.226 0.006 . 566 469 59 VAL CA C 65.647 0.026 . 567 469 59 VAL CB C 31.743 0.055 . 568 469 59 VAL CG1 C 22.732 0.000 . 569 469 59 VAL CG2 C 21.546 0.000 . 570 469 59 VAL N N 116.606 0.012 . 571 470 60 ALA H H 7.960 0.002 . 572 470 60 ALA HA H 4.202 0.000 . 573 470 60 ALA HB H 1.499 0.000 . 574 470 60 ALA C C 180.021 0.003 . 575 470 60 ALA CA C 54.745 0.026 . 576 470 60 ALA CB C 18.083 0.013 . 577 470 60 ALA N N 122.518 0.015 . 578 471 61 ALA H H 8.110 0.001 . 579 471 61 ALA HA H 4.097 0.000 . 580 471 61 ALA HB H 1.501 0.000 . 581 471 61 ALA C C 178.959 0.004 . 582 471 61 ALA CA C 54.870 0.008 . 583 471 61 ALA CB C 18.639 0.013 . 584 471 61 ALA N N 120.179 0.020 . 585 472 62 ALA H H 8.277 0.001 . 586 472 62 ALA HA H 4.025 0.000 . 587 472 62 ALA HB H 1.517 0.000 . 588 472 62 ALA C C 178.997 0.012 . 589 472 62 ALA CA C 55.047 0.020 . 590 472 62 ALA CB C 18.337 0.036 . 591 472 62 ALA N N 120.113 0.014 . 592 473 63 GLN H H 8.309 0.002 . 593 473 63 GLN HA H 3.904 0.000 . 594 473 63 GLN HB2 H 2.216 0.000 . 595 473 63 GLN HB3 H 2.109 0.000 . 596 473 63 GLN HG2 H 2.484 0.000 . 597 473 63 GLN HG3 H 2.313 0.000 . 598 473 63 GLN HE21 H 7.416 0.000 . 599 473 63 GLN HE22 H 6.835 0.000 . 600 473 63 GLN C C 178.367 0.002 . 601 473 63 GLN CA C 59.335 0.014 . 602 473 63 GLN CB C 28.534 0.056 . 603 473 63 GLN CG C 34.349 0.007 . 604 473 63 GLN N N 116.718 0.009 . 605 473 63 GLN NE2 N 111.262 0.000 . 606 474 64 ARG H H 7.997 0.001 . 607 474 64 ARG HA H 4.152 0.000 . 608 474 64 ARG HB2 H 2.032 0.001 . 609 474 64 ARG HB3 H 1.955 0.000 . 610 474 64 ARG HG2 H 1.911 0.002 . 611 474 64 ARG HG3 H 1.710 0.000 . 612 474 64 ARG HD2 H 3.231 0.000 . 613 474 64 ARG HD3 H 3.231 0.000 . 614 474 64 ARG C C 178.965 0.005 . 615 474 64 ARG CA C 59.152 0.026 . 616 474 64 ARG CB C 30.250 0.040 . 617 474 64 ARG CG C 27.740 0.035 . 618 474 64 ARG CD C 43.633 0.000 . 619 474 64 ARG N N 118.510 0.029 . 620 475 65 LEU H H 8.082 0.002 . 621 475 65 LEU HA H 4.130 0.000 . 622 475 65 LEU HB2 H 1.908 0.000 . 623 475 65 LEU HB3 H 1.748 0.001 . 624 475 65 LEU HG H 1.691 0.000 . 625 475 65 LEU HD1 H 0.887 0.000 . 626 475 65 LEU HD2 H 0.931 0.000 . 627 475 65 LEU C C 178.012 0.002 . 628 475 65 LEU CA C 58.158 0.019 . 629 475 65 LEU CB C 41.810 0.028 . 630 475 65 LEU CG C 27.416 0.000 . 631 475 65 LEU CD1 C 25.179 0.000 . 632 475 65 LEU CD2 C 24.457 0.000 . 633 475 65 LEU N N 120.460 0.036 . 634 476 66 VAL H H 8.214 0.002 . 635 476 66 VAL HA H 3.554 0.000 . 636 476 66 VAL HB H 2.162 0.000 . 637 476 66 VAL HG1 H 1.061 0.000 . 638 476 66 VAL HG2 H 0.956 0.000 . 639 476 66 VAL C C 177.798 0.002 . 640 476 66 VAL CA C 67.120 0.018 . 641 476 66 VAL CB C 31.446 0.077 . 642 476 66 VAL CG1 C 22.959 0.000 . 643 476 66 VAL CG2 C 21.581 0.000 . 644 476 66 VAL N N 117.764 0.010 . 645 477 67 HIS H H 8.054 0.001 . 646 477 67 HIS HA H 4.366 0.000 . 647 477 67 HIS HB2 H 3.236 0.002 . 648 477 67 HIS HB3 H 3.236 0.002 . 649 477 67 HIS HD2 H 7.024 0.000 . 650 477 67 HIS C C 177.240 0.004 . 651 477 67 HIS CA C 59.270 0.022 . 652 477 67 HIS CB C 30.473 0.040 . 653 477 67 HIS CD2 C 119.394 0.000 . 654 477 67 HIS N N 118.646 0.020 . 655 478 68 ALA H H 8.033 0.001 . 656 478 68 ALA HA H 4.086 0.000 . 657 478 68 ALA HB H 1.584 0.000 . 658 478 68 ALA C C 179.886 0.005 . 659 478 68 ALA CA C 55.326 0.006 . 660 478 68 ALA CB C 18.345 0.017 . 661 478 68 ALA N N 120.744 0.014 . 662 479 69 ILE H H 8.308 0.001 . 663 479 69 ILE HA H 3.707 0.001 . 664 479 69 ILE HB H 1.985 0.001 . 665 479 69 ILE HG12 H 1.846 0.000 . 666 479 69 ILE HG13 H 1.125 0.000 . 667 479 69 ILE HG2 H 0.904 0.000 . 668 479 69 ILE HD1 H 0.815 0.000 . 669 479 69 ILE C C 178.486 0.001 . 670 479 69 ILE CA C 64.943 0.005 . 671 479 69 ILE CB C 37.692 0.036 . 672 479 69 ILE CG1 C 29.252 0.010 . 673 479 69 ILE CG2 C 17.876 0.008 . 674 479 69 ILE CD1 C 13.323 0.000 . 675 479 69 ILE N N 117.571 0.007 . 676 480 70 ALA H H 8.387 0.001 . 677 480 70 ALA HA H 4.035 0.000 . 678 480 70 ALA HB H 1.521 0.000 . 679 480 70 ALA C C 180.118 0.003 . 680 480 70 ALA CA C 55.317 0.002 . 681 480 70 ALA CB C 18.067 0.006 . 682 480 70 ALA N N 123.443 0.014 . 683 481 71 LEU H H 7.881 0.001 . 684 481 71 LEU HA H 4.116 0.002 . 685 481 71 LEU HB2 H 1.859 0.001 . 686 481 71 LEU HB3 H 1.578 0.000 . 687 481 71 LEU HG H 1.671 0.000 . 688 481 71 LEU HD1 H 0.847 0.000 . 689 481 71 LEU HD2 H 0.862 0.000 . 690 481 71 LEU C C 179.357 0.004 . 691 481 71 LEU CA C 57.442 0.013 . 692 481 71 LEU CB C 42.165 0.027 . 693 481 71 LEU CG C 26.835 0.000 . 694 481 71 LEU CD1 C 25.294 0.000 . 695 481 71 LEU CD2 C 23.600 0.000 . 696 481 71 LEU N N 117.870 0.006 . 697 482 72 MET H H 8.053 0.001 . 698 482 72 MET HA H 4.266 0.004 . 699 482 72 MET HB2 H 2.274 0.002 . 700 482 72 MET HB3 H 2.162 0.000 . 701 482 72 MET HG2 H 2.747 0.000 . 702 482 72 MET HG3 H 2.601 0.000 . 703 482 72 MET HE H 2.023 0.000 . 704 482 72 MET C C 177.391 0.001 . 705 482 72 MET CA C 57.963 0.011 . 706 482 72 MET CB C 33.384 0.064 . 707 482 72 MET CG C 32.689 0.027 . 708 482 72 MET CE C 17.310 0.000 . 709 482 72 MET N N 117.377 0.005 . 710 483 73 THR H H 7.944 0.004 . 711 483 73 THR HA H 4.211 0.000 . 712 483 73 THR HB H 4.278 0.005 . 713 483 73 THR HG2 H 1.250 0.000 . 714 483 73 THR C C 175.087 0.001 . 715 483 73 THR CA C 63.524 0.026 . 716 483 73 THR CB C 69.788 0.013 . 717 483 73 THR CG2 C 21.908 0.000 . 718 483 73 THR N N 109.212 0.006 . 719 484 74 GLN H H 7.923 0.002 . 720 484 74 GLN HA H 4.158 0.003 . 721 484 74 GLN HB2 H 2.042 0.000 . 722 484 74 GLN HB3 H 2.015 0.000 . 723 484 74 GLN HG2 H 2.259 0.000 . 724 484 74 GLN HG3 H 2.234 0.000 . 725 484 74 GLN HE21 H 7.455 0.000 . 726 484 74 GLN HE22 H 6.821 0.000 . 727 484 74 GLN C C 176.550 0.004 . 728 484 74 GLN CA C 56.931 0.006 . 729 484 74 GLN CB C 28.552 0.036 . 730 484 74 GLN CG C 33.777 0.033 . 731 484 74 GLN N N 119.127 0.009 . 732 484 74 GLN NE2 N 111.793 0.003 . 733 485 75 PHE H H 8.045 0.001 . 734 485 75 PHE HA H 4.497 0.000 . 735 485 75 PHE HB2 H 3.173 0.000 . 736 485 75 PHE HB3 H 3.075 0.000 . 737 485 75 PHE HD1 H 7.293 0.000 . 738 485 75 PHE HD2 H 7.293 0.000 . 739 485 75 PHE HE1 H 7.307 0.000 . 740 485 75 PHE HE2 H 7.307 0.000 . 741 485 75 PHE C C 176.442 0.005 . 742 485 75 PHE CA C 58.921 0.025 . 743 485 75 PHE CB C 39.437 0.022 . 744 485 75 PHE CD1 C 131.958 0.000 . 745 485 75 PHE CE1 C 131.395 0.000 . 746 485 75 PHE N N 118.990 0.006 . 747 486 76 GLY H H 8.304 0.000 . 748 486 76 GLY HA2 H 3.851 0.000 . 749 486 76 GLY HA3 H 3.851 0.000 . 750 486 76 GLY C C 173.837 0.002 . 751 486 76 GLY CA C 45.637 0.017 . 752 486 76 GLY N N 108.621 0.004 . 753 487 77 ARG H H 7.980 0.001 . 754 487 77 ARG HA H 4.321 0.004 . 755 487 77 ARG HB2 H 1.901 0.006 . 756 487 77 ARG HB3 H 1.766 0.000 . 757 487 77 ARG HG2 H 1.627 0.000 . 758 487 77 ARG HG3 H 1.627 0.000 . 759 487 77 ARG HD2 H 3.183 0.000 . 760 487 77 ARG HD3 H 3.183 0.000 . 761 487 77 ARG C C 176.128 0.000 . 762 487 77 ARG CA C 56.065 0.032 . 763 487 77 ARG CB C 30.923 0.078 . 764 487 77 ARG CG C 27.162 0.000 . 765 487 77 ARG CD C 43.439 0.000 . 766 487 77 ARG N N 119.420 0.006 . 767 488 78 ALA H H 8.368 0.000 . 768 488 78 ALA HA H 4.320 0.000 . 769 488 78 ALA HB H 1.412 0.000 . 770 488 78 ALA C C 178.131 0.002 . 771 488 78 ALA CA C 52.766 0.004 . 772 488 78 ALA CB C 19.327 0.006 . 773 488 78 ALA N N 124.762 0.002 . 774 489 79 GLY H H 8.384 0.000 . 775 489 79 GLY HA2 H 3.953 0.000 . 776 489 79 GLY HA3 H 3.953 0.000 . 777 489 79 GLY C C 173.342 0.001 . 778 489 79 GLY CA C 45.360 0.003 . 779 489 79 GLY N N 108.585 0.004 . 780 490 80 SER H H 7.841 0.000 . 781 490 80 SER HA H 4.257 0.000 . 782 490 80 SER HB2 H 3.840 0.000 . 783 490 80 SER HB3 H 3.840 0.000 . 784 490 80 SER C C 178.646 0.000 . 785 490 80 SER CA C 59.975 0.028 . 786 490 80 SER CB C 64.983 0.011 . 787 490 80 SER N N 120.988 0.003 . stop_ save_