data_27196 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution-NMR assignment of the Ig-like domain of bacteriophage T5 tail tube protein pb6 ; _BMRB_accession_number 27196 _BMRB_flat_file_name bmr27196.str _Entry_type original _Submission_date 2017-08-02 _Accession_date 2017-08-02 _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 Paul Schanda . . 2 Kurauskas Vilius . . 3 Breyton Cecile . . 4 Arnaud Charles-Adrien . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 95 "13C chemical shifts" 276 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-02 update BMRB 'update entry citation' 2017-08-04 original author 'original release' stop_ _Original_release_date 2017-08-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solid-State NMR H-N-(C)-H and H-N-C-C 3D/4D Correlation Experiments for Resonance Assignment of Large Proteins. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28792111 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fraga Hugo . . 2 Arnaud Charles-Adrien A. . 3 Gauto Diego F. . 4 Audin Maxime . . 5 Kurauskas Vilius . . 6 Macek Pavel . . 7 Krichel Carsten . . 8 Guan Jia-Ying Y. . 9 Boisbouvier Jerome . . 10 Sprangers Remco . . 11 Breyton Cecile . . 12 Schanda Paul . . stop_ _Journal_abbreviation Chemphyschem _Journal_name_full 'Chemphyschem : a European journal of chemical physics and physical chemistry' _Journal_volume 18 _Journal_issue 19 _Journal_ISSN 1439-7641 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2697 _Page_last 2703 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Igdomain _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Igdomain $Igdomain stop_ _System_molecular_weight 10543.7874 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Igdomain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Igdomain _Molecular_mass 10543.7874 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 103 _Mol_residue_sequence ; AVTAITVKSAGNVTTLNRSA TLQMSVEVTPSSARNKEVTW AITAGDAATINATGLLRADA SKTGAVTVEATAKDGSGVKG TKVITVTAGGENLYFQGHHH HHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 375 ALA 2 376 VAL 3 377 THR 4 378 ALA 5 379 ILE 6 380 THR 7 381 VAL 8 382 LYS 9 383 SER 10 384 ALA 11 385 GLY 12 386 ASN 13 387 VAL 14 388 THR 15 389 THR 16 390 LEU 17 391 ASN 18 392 ARG 19 393 SER 20 394 ALA 21 395 THR 22 396 LEU 23 397 GLN 24 398 MET 25 399 SER 26 400 VAL 27 401 GLU 28 402 VAL 29 403 THR 30 404 PRO 31 405 SER 32 406 SER 33 407 ALA 34 408 ARG 35 409 ASN 36 410 LYS 37 411 GLU 38 412 VAL 39 413 THR 40 414 TRP 41 415 ALA 42 416 ILE 43 417 THR 44 418 ALA 45 419 GLY 46 420 ASP 47 421 ALA 48 422 ALA 49 423 THR 50 424 ILE 51 425 ASN 52 426 ALA 53 427 THR 54 428 GLY 55 429 LEU 56 430 LEU 57 431 ARG 58 432 ALA 59 433 ASP 60 434 ALA 61 435 SER 62 436 LYS 63 437 THR 64 438 GLY 65 439 ALA 66 440 VAL 67 441 THR 68 442 VAL 69 443 GLU 70 444 ALA 71 445 THR 72 446 ALA 73 447 LYS 74 448 ASP 75 449 GLY 76 450 SER 77 451 GLY 78 452 VAL 79 453 LYS 80 454 GLY 81 455 THR 82 456 LYS 83 457 VAL 84 458 ILE 85 459 THR 86 460 VAL 87 461 THR 88 462 ALA 89 463 GLY 90 464 GLY 91 465 GLU 92 466 ASN 93 467 LEU 94 468 TYR 95 469 PHE 96 470 GLN 97 471 GLY 98 472 HIS 99 473 HIS 100 474 HIS 101 475 HIS 102 476 HIS 103 477 HIS 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 $Igdomain 'Bacteriophage T5' 10726 Viruses . Bacteriophage T5 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 $Igdomain 'recombinant technology' 'Escherichia coli' Escherichia coli BL21 pET28 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Igdomain_13C15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Igdomain 10.9 kg/m3 '[U-100% 13C; U-100% 15N]' 'MES buffer' 10.0 mM 'natural abundance' MgCl2 2.0 mM 'natural abundance' NaCl 100.0 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.3 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_700_MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $Igdomain_13C15N save_ save_3D_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $Igdomain_13C15N save_ save_Bruker_7_HNCOCACB_(H[N[co[ca[CB]]]])_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'Bruker_7_HNCOCACB (H[N[co[ca[CB]]]])' _Sample_label $Igdomain_13C15N save_ save_2D_1H-15N_HSQC/HMQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $Igdomain_13C15N save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $Igdomain_13C15N save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $Igdomain_13C15N save_ ####################### # Sample conditions # ####################### save_sample1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.110 . M pH 6.500 . pH pressure 1.000 . atm temperature 301.000 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '3D HNCO' '3D HN(CO)CA' 'Bruker_7_HNCOCACB (H[N[co[ca[CB]]]])' '2D 1H-15N HSQC/HMQC' '3D HNCA' '3D HNCACB' stop_ loop_ _Sample_label $Igdomain_13C15N stop_ _Sample_conditions_label $sample1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Igdomain _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 1 375 1 ALA C C 173.691 0.100 1 2 375 1 ALA CA C 51.396 0.100 1 3 375 1 ALA CB C 19.275 0.100 1 4 376 2 VAL H H 9.063 0.001 1 5 376 2 VAL C C 175.365 0.100 1 6 376 2 VAL CA C 64.013 0.038 1 7 376 2 VAL CB C 31.81 0.011 1 8 376 2 VAL N N 121.163 0.037 1 9 377 3 THR H H 9.437 0.001 1 10 377 3 THR C C 175.103 0.100 1 11 377 3 THR CA C 61.882 0.039 1 12 377 3 THR CB C 69.68 0.011 1 13 377 3 THR N N 114.148 0.04 1 14 378 4 ALA H H 8.03 0.001 1 15 378 4 ALA C C 174.262 0.100 1 16 378 4 ALA CA C 52.7 0.04 1 17 378 4 ALA CB C 20.863 0.005 1 18 378 4 ALA N N 123.866 0.042 1 19 379 5 ILE H H 8.495 0.001 1 20 379 5 ILE C C 174.43 0.100 1 21 379 5 ILE CA C 60.401 0.034 1 22 379 5 ILE CB C 42.25 0.01 1 23 379 5 ILE N N 119.526 0.041 1 24 380 6 THR H H 8.576 0.001 1 25 380 6 THR C C 173.712 0.100 1 26 380 6 THR CA C 60.994 0.037 1 27 380 6 THR CB C 70.09 0.007 1 28 380 6 THR N N 122.905 0.043 1 29 381 7 VAL H H 9.167 0.001 1 30 381 7 VAL C C 173.935 0.100 1 31 381 7 VAL CA C 62.398 0.038 1 32 381 7 VAL CB C 31.682 0.007 1 33 381 7 VAL N N 128.116 0.041 1 34 382 8 LYS H H 9.304 0.001 1 35 382 8 LYS C C 174.622 0.100 1 36 382 8 LYS CA C 53.639 0.037 1 37 382 8 LYS CB C 34.439 0.006 1 38 382 8 LYS N N 126.664 0.038 1 39 383 9 SER H H 8.747 0.002 1 40 383 9 SER C C 175.656 0.100 1 41 383 9 SER CA C 54.359 0.056 1 42 383 9 SER CB C 66.766 0.015 1 43 383 9 SER N N 112.541 0.043 1 44 384 10 ALA H H 7.422 0.001 1 45 384 10 ALA C C 179.539 0.100 1 46 384 10 ALA CA C 53.763 0.039 1 47 384 10 ALA CB C 17.593 0.016 1 48 384 10 ALA N N 126.379 0.039 1 49 385 11 GLY H H 9.025 0.001 1 50 385 11 GLY C C 173.984 0.100 1 51 385 11 GLY CA C 45.936 0.037 1 52 385 11 GLY N N 113.438 0.041 1 53 386 12 ASN H H 8.613 0.001 1 54 386 12 ASN C C 175.306 0.100 1 55 386 12 ASN CA C 53.764 0.037 1 56 386 12 ASN CB C 36.826 0.011 1 57 386 12 ASN N N 113.787 0.053 1 58 387 13 VAL H H 6.86 0.001 1 59 387 13 VAL C C 177.708 0.100 1 60 387 13 VAL CA C 62.026 0.033 1 61 387 13 VAL CB C 32.349 0.009 1 62 387 13 VAL N N 114.134 0.04 1 63 388 14 THR H H 8.793 0.001 1 64 388 14 THR C C 174.037 0.100 1 65 388 14 THR CA C 61.036 0.054 1 66 388 14 THR CB C 68.964 0.013 1 67 388 14 THR N N 109.698 0.044 1 68 389 15 THR H H 7.4 0.001 1 69 389 15 THR C C 172.041 0.100 1 70 389 15 THR CA C 59.007 0.043 1 71 389 15 THR CB C 71.544 0.007 1 72 389 15 THR N N 113.871 0.041 1 73 390 16 LEU H H 8.45 0.001 1 74 390 16 LEU C C 174.033 0.100 1 75 390 16 LEU CA C 53.567 0.041 1 76 390 16 LEU CB C 46.122 0.01 1 77 390 16 LEU N N 121.751 0.032 1 78 391 17 ASN H H 8.401 0.001 1 79 391 17 ASN C C 174.778 0.100 1 80 391 17 ASN CA C 52.213 0.039 1 81 391 17 ASN CB C 38.95 0.01 1 82 391 17 ASN N N 122.126 0.046 1 83 392 18 ARG H H 7.728 0.001 1 84 392 18 ARG C C 177.103 0.100 1 85 392 18 ARG CA C 58.798 0.042 1 86 392 18 ARG CB C 30.682 0.009 1 87 392 18 ARG N N 116.857 0.042 1 88 393 19 SER H H 7.002 0.001 1 89 393 19 SER C C 172.124 0.100 1 90 393 19 SER CA C 61.91 0.055 1 91 393 19 SER N N 112.186 0.044 1 92 394 20 ALA H H 7.832 0.001 1 93 394 20 ALA C C 175.408 0.100 1 94 394 20 ALA CA C 51.288 0.04 1 95 394 20 ALA CB C 20.171 0.01 1 96 394 20 ALA N N 124.432 0.04 1 97 395 21 THR H H 7.87 0.001 1 98 395 21 THR C C 173.971 0.100 1 99 395 21 THR CA C 58.583 0.037 1 100 395 21 THR CB C 71.607 0.01 1 101 395 21 THR N N 105.768 0.049 1 102 396 22 LEU H H 8.897 0.001 1 103 396 22 LEU C C 174.056 0.100 1 104 396 22 LEU CA C 53.475 0.039 1 105 396 22 LEU CB C 47.422 0.011 1 106 396 22 LEU N N 121.303 0.039 1 107 397 23 GLN H H 8.965 0.003 1 108 397 23 GLN C C 174.889 0.100 1 109 397 23 GLN CA C 55.664 0.039 1 110 397 23 GLN CB C 28.732 0.018 1 111 397 23 GLN N N 127.846 0.037 1 112 398 24 MET H H 8.388 0.001 1 113 398 24 MET C C 176.487 0.100 1 114 398 24 MET CA C 51.836 0.039 1 115 398 24 MET CB C 29.885 0.017 1 116 398 24 MET N N 128.941 0.047 1 117 399 25 SER H H 9.313 0.001 1 118 399 25 SER C C 172.755 0.100 1 119 399 25 SER CA C 57.523 0.042 1 120 399 25 SER CB C 65.158 0.015 1 121 399 25 SER N N 115.469 0.042 1 122 400 26 VAL H H 8.529 0.001 1 123 400 26 VAL C C 176.056 0.100 1 124 400 26 VAL CA C 58.453 0.036 1 125 400 26 VAL CB C 35.646 0.012 1 126 400 26 VAL N N 109.414 0.046 1 127 401 27 GLU H H 8.814 0.001 1 128 401 27 GLU C C 175.879 0.100 1 129 401 27 GLU CA C 54.967 0.037 1 130 401 27 GLU CB C 31.488 0.003 1 131 401 27 GLU N N 121.299 0.04 1 132 402 28 VAL H H 8.877 0.001 1 133 402 28 VAL C C 174.482 0.100 1 134 402 28 VAL CA C 61.28 0.041 1 135 402 28 VAL CB C 33.522 0.006 1 136 402 28 VAL N N 126.57 0.043 1 137 403 29 THR H H 8.726 0.001 1 138 403 29 THR CA C 58.608 0.100 1 139 403 29 THR CB C 70.527 0.100 1 140 403 29 THR N N 121.357 0.044 1 141 404 30 PRO CA C 62.434 0.100 1 142 404 30 PRO CB C 33.865 0.100 1 143 405 31 SER H H 9.133 0.001 1 144 405 31 SER C C 175.197 0.100 1 145 405 31 SER CA C 60.305 0.046 1 146 405 31 SER CB C 62.187 0.0 1 147 405 31 SER N N 116.62 0.043 1 148 406 32 SER H H 7.508 0.001 1 149 406 32 SER C C 174.58 0.100 1 150 406 32 SER CA C 57.04 0.003 1 151 406 32 SER CB C 62.852 0.021 1 152 406 32 SER N N 112.026 0.047 1 153 407 33 ALA H H 7.559 0.001 1 154 407 33 ALA C C 177.83 0.100 1 155 407 33 ALA CA C 52.918 0.036 1 156 407 33 ALA CB C 17.584 0.014 1 157 407 33 ALA N N 125.903 0.039 1 158 408 34 ARG H H 8.381 0.001 1 159 408 34 ARG C C 176.551 0.100 1 160 408 34 ARG CA C 57.647 0.042 1 161 408 34 ARG CB C 29.836 0.009 1 162 408 34 ARG N N 120.719 0.042 1 163 409 35 ASN H H 7.833 0.001 1 164 409 35 ASN C C 175.13 0.100 1 165 409 35 ASN CA C 51.807 0.043 1 166 409 35 ASN CB C 37.984 0.004 1 167 409 35 ASN N N 115.564 0.042 1 168 410 36 LYS H H 8.755 0.001 1 169 410 36 LYS C C 175.213 0.100 1 170 410 36 LYS CA C 54.889 0.036 1 171 410 36 LYS CB C 32.106 0.015 1 172 410 36 LYS N N 123.379 0.043 1 173 411 37 GLU H H 7.951 0.001 1 174 411 37 GLU C C 176.565 0.100 1 175 411 37 GLU CA C 56.447 0.035 1 176 411 37 GLU CB C 30.189 0.009 1 177 411 37 GLU N N 118.338 0.038 1 178 412 38 VAL H H 8.231 0.001 1 179 412 38 VAL C C 175.246 0.100 1 180 412 38 VAL CA C 58.228 0.038 1 181 412 38 VAL CB C 35.284 0.003 1 182 412 38 VAL N N 111.559 0.048 1 183 413 39 THR H H 8.766 0.001 1 184 413 39 THR C C 173.996 0.100 1 185 413 39 THR CA C 60.071 0.039 1 186 413 39 THR CB C 69.693 0.067 1 187 413 39 THR N N 113.31 0.042 1 188 414 40 TRP H H 8.539 0.001 1 189 414 40 TRP C C 176.31 0.100 1 190 414 40 TRP CA C 55.92 0.038 1 191 414 40 TRP CB C 32.464 0.004 1 192 414 40 TRP N N 123.132 0.051 1 193 415 41 ALA H H 9.291 0.001 1 194 415 41 ALA C C 175.166 0.100 1 195 415 41 ALA CA C 51.446 0.041 1 196 415 41 ALA CB C 22.544 0.001 1 197 415 41 ALA N N 123.143 0.041 1 198 416 42 ILE H H 8.581 0.001 1 199 416 42 ILE C C 178.051 0.100 1 200 416 42 ILE CA C 58.154 0.041 1 201 416 42 ILE CB C 36.843 0.003 1 202 416 42 ILE N N 120.18 0.043 1 203 417 43 THR H H 8.538 0.001 1 204 417 43 THR C C 174.697 0.100 1 205 417 43 THR CA C 61.183 0.038 1 206 417 43 THR CB C 68.023 0.01 1 207 417 43 THR N N 116.54 0.041 1 208 418 44 ALA H H 7.432 0.001 1 209 418 44 ALA C C 176.271 0.100 1 210 418 44 ALA CA C 52.874 0.045 1 211 418 44 ALA CB C 20.917 0.0 1 212 418 44 ALA N N 123.135 0.042 1 213 419 45 GLY H H 8.319 0.001 1 214 419 45 GLY C C 172.925 0.100 1 215 419 45 GLY CA C 44.385 0.038 1 216 419 45 GLY N N 108.09 0.049 1 217 420 46 ASP H H 8.504 0.001 1 218 420 46 ASP C C 177.122 0.100 1 219 420 46 ASP CA C 52.725 0.042 1 220 420 46 ASP CB C 41.113 0.009 1 221 420 46 ASP N N 116.025 0.049 1 222 421 47 ALA H H 7.498 0.001 1 223 421 47 ALA C C 173.561 0.100 1 224 421 47 ALA CA C 52.815 0.045 1 225 421 47 ALA CB C 17.218 0.003 1 226 421 47 ALA N N 120.026 0.041 1 227 422 48 ALA H H 7.203 0.001 1 228 422 48 ALA C C 174.545 0.100 1 229 422 48 ALA CA C 50.755 0.038 1 230 422 48 ALA CB C 22.989 0.009 1 231 422 48 ALA N N 115.956 0.039 1 232 423 49 THR H H 8.234 0.001 1 233 423 49 THR C C 172.059 0.100 1 234 423 49 THR CA C 59.521 0.043 1 235 423 49 THR CB C 71.982 0.012 1 236 423 49 THR N N 107.709 0.079 1 237 424 50 ILE H H 8.807 0.001 1 238 424 50 ILE C C 172.835 0.100 1 239 424 50 ILE CA C 59.062 0.036 1 240 424 50 ILE CB C 43.319 0.018 1 241 424 50 ILE N N 120.043 0.042 1 242 425 51 ASN H H 7.171 0.001 1 243 425 51 ASN C C 176.487 0.100 1 244 425 51 ASN CA C 50.198 0.039 1 245 425 51 ASN CB C 38.624 0.01 1 246 425 51 ASN N N 124.583 0.039 1 247 426 52 ALA H H 8.113 0.001 1 248 426 52 ALA C C 179.624 0.100 1 249 426 52 ALA CA C 54.044 0.039 1 250 426 52 ALA CB C 18.46 0.013 1 251 426 52 ALA N N 115.713 0.044 1 252 427 53 THR H H 7.528 0.001 1 253 427 53 THR C C 175.212 0.100 1 254 427 53 THR CA C 60.108 0.038 1 255 427 53 THR CB C 67.694 0.004 1 256 427 53 THR N N 105.25 0.043 1 257 428 54 GLY H H 7.462 0.001 1 258 428 54 GLY C C 171.673 0.100 1 259 428 54 GLY CA C 44.469 0.037 1 260 428 54 GLY N N 111.088 0.048 1 261 429 55 LEU H H 7.931 0.005 1 262 429 55 LEU C C 174.47 0.100 1 263 429 55 LEU CA C 54.213 0.037 1 264 429 55 LEU CB C 41.376 0.025 1 265 429 55 LEU N N 122.091 0.112 1 266 430 56 LEU H H 8.883 0.001 1 267 430 56 LEU C C 174.865 0.100 1 268 430 56 LEU CA C 53.749 0.025 1 269 430 56 LEU CB C 44.071 0.01 1 270 430 56 LEU N N 134.849 0.04 1 271 431 57 ARG H H 9.089 0.001 1 272 431 57 ARG C C 176.154 0.100 1 273 431 57 ARG CA C 54.352 0.037 1 274 431 57 ARG CB C 31.888 0.007 1 275 431 57 ARG N N 126.208 0.038 1 276 432 58 ALA H H 8.94 0.001 1 277 432 58 ALA C C 177.03 0.100 1 278 432 58 ALA CA C 51.884 0.042 1 279 432 58 ALA CB C 21.196 0.011 1 280 432 58 ALA N N 131.176 0.04 1 281 433 59 ASP H H 8.771 0.01 1 282 433 59 ASP C C 174.85 0.100 1 283 433 59 ASP CA C 55.098 0.034 1 284 433 59 ASP CB C 43.622 0.012 1 285 433 59 ASP N N 122.148 0.059 1 286 434 60 ALA H H 8.018 0.009 1 287 434 60 ALA C C 178.253 0.100 1 288 434 60 ALA CA C 53.55 0.037 1 289 434 60 ALA CB C 18.92 0.009 1 290 434 60 ALA N N 121.041 0.075 1 291 435 61 SER H H 8.841 0.001 1 292 435 61 SER C C 174.784 0.100 1 293 435 61 SER CA C 59.287 0.038 1 294 435 61 SER CB C 65.112 0.013 1 295 435 61 SER N N 111.108 0.048 1 296 436 62 LYS H H 9.599 0.001 1 297 436 62 LYS C C 173.662 0.100 1 298 436 62 LYS CA C 57.565 0.039 1 299 436 62 LYS CB C 33.915 0.002 1 300 436 62 LYS N N 125.946 0.039 1 301 437 63 THR H H 7.466 0.001 1 302 437 63 THR C C 174.074 0.100 1 303 437 63 THR CA C 58.86 0.042 1 304 437 63 THR CB C 71.406 0.022 1 305 437 63 THR N N 102.778 0.046 1 306 438 64 GLY H H 8.515 0.001 1 307 438 64 GLY C C 172.559 0.100 1 308 438 64 GLY CA C 43.456 0.038 1 309 438 64 GLY N N 107.176 0.046 1 310 439 65 ALA H H 8.488 0.001 1 311 439 65 ALA C C 179.114 0.100 1 312 439 65 ALA CA C 51.882 0.037 1 313 439 65 ALA CB C 19.121 0.014 1 314 439 65 ALA N N 121.118 0.049 1 315 440 66 VAL H H 9.319 0.001 1 316 440 66 VAL C C 174.384 0.100 1 317 440 66 VAL CA C 58.782 0.042 1 318 440 66 VAL CB C 34.249 0.004 1 319 440 66 VAL N N 117.842 0.043 1 320 441 67 THR H H 8.492 0.001 1 321 441 67 THR C C 172.962 0.100 1 322 441 67 THR CA C 62.43 0.057 1 323 441 67 THR CB C 68.351 0.003 1 324 441 67 THR N N 118.559 0.043 1 325 442 68 VAL H H 8.973 0.002 1 326 442 68 VAL C C 173.938 0.100 1 327 442 68 VAL CA C 61.67 0.01 1 328 442 68 VAL CB C 31.99 0.0 1 329 442 68 VAL N N 127.775 0.05 1 330 443 69 GLU H H 9.526 0.001 1 331 443 69 GLU C C 174.572 0.100 1 332 443 69 GLU CA C 54.014 0.039 1 333 443 69 GLU CB C 35.511 0.002 1 334 443 69 GLU N N 127.672 0.039 1 335 444 70 ALA H H 8.793 0.001 1 336 444 70 ALA C C 176.185 0.100 1 337 444 70 ALA CB C 20.758 0.011 1 338 444 70 ALA N N 130.744 0.038 1 339 445 71 THR H H 8.318 0.001 1 340 445 71 THR C C 173.959 0.100 1 341 445 71 THR CA C 60.638 0.037 1 342 445 71 THR CB C 69.714 0.009 1 343 445 71 THR N N 116.077 0.042 1 344 446 72 ALA H H 8.726 0.0 1 345 446 72 ALA C C 179.321 0.100 1 346 446 72 ALA CA C 53.204 0.038 1 347 446 72 ALA CB C 19.252 0.009 1 348 446 72 ALA N N 128.026 0.044 1 349 447 73 LYS H H 8.27 0.001 1 350 447 73 LYS C C 176.657 0.100 1 351 447 73 LYS CA C 56.826 0.041 1 352 447 73 LYS CB C 32.341 0.007 1 353 447 73 LYS N N 121.597 0.037 1 354 448 74 ASP H H 7.984 0.001 1 355 448 74 ASP C C 176.479 0.100 1 356 448 74 ASP CA C 54.327 0.04 1 357 448 74 ASP CB C 40.237 0.005 1 358 448 74 ASP N N 118.734 0.045 1 359 449 75 GLY H H 7.752 0.001 1 360 449 75 GLY C C 175.369 0.100 1 361 449 75 GLY CA C 44.996 0.038 1 362 449 75 GLY N N 108.871 0.05 1 363 450 76 SER H H 8.469 0.001 1 364 450 76 SER C C 176.771 0.100 1 365 450 76 SER CA C 60.189 0.04 1 366 450 76 SER CB C 63.01 0.013 1 367 450 76 SER N N 116.947 0.045 1 368 451 77 GLY H H 8.922 0.001 1 369 451 77 GLY C C 173.529 0.100 1 370 451 77 GLY CA C 45.12 0.037 1 371 451 77 GLY N N 111.068 0.043 1 372 452 78 VAL H H 7.252 0.001 1 373 452 78 VAL C C 173.672 0.100 1 374 452 78 VAL CA C 63.67 0.039 1 375 452 78 VAL CB C 31.217 0.004 1 376 452 78 VAL N N 121.524 0.05 1 377 453 79 LYS H H 8.146 0.001 1 378 453 79 LYS C C 176.69 0.100 1 379 453 79 LYS CA C 53.905 0.038 1 380 453 79 LYS CB C 37.574 0.015 1 381 453 79 LYS N N 122.914 0.043 1 382 454 80 GLY H H 8.672 0.001 1 383 454 80 GLY C C 172.33 0.100 1 384 454 80 GLY CA C 44.488 0.038 1 385 454 80 GLY N N 107.61 0.058 1 386 455 81 THR H H 8.335 0.001 1 387 455 81 THR C C 175.374 0.100 1 388 455 81 THR CA C 59.112 0.038 1 389 455 81 THR CB C 73.527 0.002 1 390 455 81 THR N N 109.004 0.05 1 391 456 82 LYS H H 9.033 0.001 1 392 456 82 LYS C C 173.674 0.100 1 393 456 82 LYS CA C 56.809 0.041 1 394 456 82 LYS CB C 37.022 0.004 1 395 456 82 LYS N N 120.877 0.037 1 396 457 83 VAL H H 8.523 0.001 1 397 457 83 VAL C C 175.935 0.100 1 398 457 83 VAL CA C 61.726 0.035 1 399 457 83 VAL CB C 31.973 0.006 1 400 457 83 VAL N N 127.385 0.04 1 401 458 84 ILE H H 8.85 0.001 1 402 458 84 ILE C C 174.733 0.100 1 403 458 84 ILE CA C 56.114 0.039 1 404 458 84 ILE CB C 38.306 0.02 1 405 458 84 ILE N N 128.645 0.041 1 406 459 85 THR H H 8.426 0.006 1 407 459 85 THR C C 173.01 0.100 1 408 459 85 THR CA C 62.429 0.042 1 409 459 85 THR CB C 69.171 0.003 1 410 459 85 THR N N 121.823 0.045 1 411 460 86 VAL H H 8.842 0.001 1 412 460 86 VAL C C 177.352 0.100 1 413 460 86 VAL CA C 61.509 0.039 1 414 460 86 VAL CB C 31.108 0.016 1 415 460 86 VAL N N 129.719 0.041 1 416 461 87 THR H H 8.994 0.001 1 417 461 87 THR C C 173.322 0.100 1 418 461 87 THR CA C 59.191 0.038 1 419 461 87 THR CB C 70.563 0.013 1 420 461 87 THR N N 121.215 0.045 1 421 462 88 ALA H H 8.654 0.001 1 422 462 88 ALA C C 178.322 0.100 1 423 462 88 ALA CA C 52.347 0.038 1 424 462 88 ALA CB C 18.544 0.007 1 425 462 88 ALA N N 122.849 0.042 1 426 463 89 GLY H H 8.321 0.001 1 427 463 89 GLY C C 174.421 0.100 1 428 463 89 GLY CA C 44.886 0.042 1 429 463 89 GLY N N 107.402 0.046 1 430 464 90 GLY H H 8.304 0.001 1 431 464 90 GLY C C 174.357 0.100 1 432 464 90 GLY CA C 44.972 0.048 1 433 464 90 GLY N N 108.476 0.052 1 434 465 91 GLU H H 8.507 0.001 1 435 465 91 GLU C C 176.321 0.100 1 436 465 91 GLU CA C 56.657 0.039 1 437 465 91 GLU CB C 29.524 0.002 1 438 465 91 GLU N N 120.198 0.085 1 439 466 92 ASN H H 8.507 0.001 1 440 466 92 ASN C C 175.115 0.100 1 441 466 92 ASN CA C 53.012 0.038 1 442 466 92 ASN CB C 38.015 0.001 1 443 466 92 ASN N N 118.919 0.039 1 444 467 93 LEU H H 8.073 0.001 1 445 467 93 LEU C C 177.105 0.100 1 446 467 93 LEU CA C 55.236 0.041 1 447 467 93 LEU CB C 41.592 0.013 1 448 467 93 LEU N N 121.853 0.04 1 449 468 94 TYR H H 8.006 0.001 1 450 468 94 TYR C C 175.673 0.100 1 451 468 94 TYR CA C 57.594 0.075 1 452 468 94 TYR CB C 37.911 0.033 1 453 468 94 TYR N N 119.312 0.039 1 454 469 95 PHE H H 7.992 0.002 1 455 469 95 PHE C C 175.573 0.100 1 456 469 95 PHE CA C 57.479 0.055 1 457 469 95 PHE CB C 38.844 0.003 1 458 469 95 PHE N N 120.956 0.084 1 459 470 96 GLN H H 8.225 0.006 1 460 470 96 GLN C C 176.108 0.100 1 461 470 96 GLN CA C 55.789 0.038 1 462 470 96 GLN CB C 28.557 0.007 1 463 470 96 GLN N N 121.539 0.103 1 464 471 97 GLY H H 7.831 0.002 1 465 471 97 GLY CA C 44.98 0.100 1 466 471 97 GLY N N 108.219 0.083 1 stop_ save_