data_25560 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the GBII-beta MRH domain W409A point mutant ; _BMRB_accession_number 25560 _BMRB_flat_file_name bmr25560.str _Entry_type original _Submission_date 2015-04-01 _Accession_date 2015-04-01 _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 Olson Linda J. . 2 Peterson Francis C. . 3 Damhs Nancy M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 517 "13C chemical shifts" 356 "15N chemical shifts" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-12-07 original BMRB . stop_ _Original_release_date 2015-12-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Crystal structure and functional analyses of glucosdidase II's lectin domain: Insgihts into oligomannose recognition ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Olson Linda J. . 2 Orsi Ramiro . . 3 Peterson Francis C. . 4 Parodi Armando J. . 5 Kim Jung-Ja P. . 6 D'Alessio Cecilia . . 7 Damhs Nancy M. . stop_ _Journal_abbreviation 'Not known' _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 . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MRH-GIIb _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 10428.918 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; YRAIKGMETKREIGGYTYKV VFYENVFQDSILLGNFASQE GNVLKYENGQSCANGPHRSA IVTVECGVENEIVSVLEAQK CEYLIKMKSPAACS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 357 TYR 2 358 ARG 3 359 ALA 4 360 ILE 5 361 LYS 6 362 GLY 7 363 MET 8 364 GLU 9 365 THR 10 366 LYS 11 367 ARG 12 368 GLU 13 369 ILE 14 370 GLY 15 371 GLY 16 372 TYR 17 373 THR 18 374 TYR 19 375 LYS 20 376 VAL 21 377 VAL 22 378 PHE 23 379 TYR 24 380 GLU 25 381 ASN 26 382 VAL 27 383 PHE 28 384 GLN 29 385 ASP 30 386 SER 31 387 ILE 32 388 LEU 33 389 LEU 34 390 GLY 35 391 ASN 36 392 PHE 37 393 ALA 38 394 SER 39 395 GLN 40 396 GLU 41 397 GLY 42 398 ASN 43 399 VAL 44 400 LEU 45 401 LYS 46 402 TYR 47 403 GLU 48 404 ASN 49 405 GLY 50 406 GLN 51 407 SER 52 408 CYS 53 409 ALA 54 410 ASN 55 411 GLY 56 412 PRO 57 413 HIS 58 414 ARG 59 415 SER 60 416 ALA 61 417 ILE 62 418 VAL 63 419 THR 64 420 VAL 65 421 GLU 66 422 CYS 67 423 GLY 68 424 VAL 69 425 GLU 70 426 ASN 71 427 GLU 72 428 ILE 73 429 VAL 74 430 SER 75 431 VAL 76 432 LEU 77 433 GLU 78 434 ALA 79 435 GLN 80 436 LYS 81 437 CYS 82 438 GLU 83 439 TYR 84 440 LEU 85 441 ILE 86 442 LYS 87 443 MET 88 444 LYS 89 445 SER 90 446 PRO 91 447 ALA 92 448 ALA 93 449 CYS 94 450 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 $entity 'fission yeast' 4896 Eukaryota Fungi Schizosaccharomyces pombe stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli BL21[pREP4] pQE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.7 mM '[U-99% 13C; U-99% 15N]' imidazole 10 mM '[U-99% 2H]' 'sodium chloride' 150 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guentert P.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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' 0.150 . M pH 7.1 . pH pressure 1 . atm temperature 298 . 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 '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 359 3 ALA HA H 4.506 0.020 1 2 359 3 ALA HB H 1.184 0.020 1 3 359 3 ALA CA C 51.578 0.10 1 4 359 3 ALA CB C 18.908 0.10 1 5 360 4 ILE HA H 4.756 0.020 1 6 360 4 ILE HB H 1.977 0.020 1 7 360 4 ILE HG12 H 1.618 0.020 2 8 360 4 ILE HG13 H 1.155 0.020 2 9 360 4 ILE HG2 H 0.835 0.020 1 10 360 4 ILE CA C 60.965 0.10 1 11 360 4 ILE CB C 38.954 0.10 1 12 360 4 ILE CG1 C 27.948 0.10 1 13 360 4 ILE CG2 C 18.908 0.10 1 14 362 6 GLY H H 8.564 0.020 1 15 362 6 GLY HA2 H 4.430 0.020 2 16 362 6 GLY HA3 H 3.603 0.020 2 17 362 6 GLY C C 174.372 0.10 1 18 362 6 GLY CA C 45.751 0.10 1 19 362 6 GLY N N 113.827 0.10 1 20 363 7 MET H H 8.080 0.020 1 21 363 7 MET HE H 2.116 0.020 1 22 363 7 MET CE C 17.613 0.10 1 23 363 7 MET N N 121.177 0.10 1 24 364 8 GLU C C 175.822 0.10 1 25 365 9 THR H H 8.568 0.020 1 26 365 9 THR HA H 4.575 0.001 1 27 365 9 THR HB H 3.572 0.020 1 28 365 9 THR HG2 H 1.119 0.006 1 29 365 9 THR C C 172.171 0.10 1 30 365 9 THR CA C 62.890 0.10 1 31 365 9 THR CB C 70.786 0.10 1 32 365 9 THR CG2 C 21.850 0.10 1 33 365 9 THR N N 121.793 0.10 1 34 366 10 LYS H H 8.911 0.020 1 35 366 10 LYS HA H 5.860 0.020 1 36 366 10 LYS HB2 H 1.639 0.020 1 37 366 10 LYS HB3 H 1.639 0.020 1 38 366 10 LYS HG2 H 1.312 0.020 1 39 366 10 LYS HG3 H 1.312 0.020 1 40 366 10 LYS HD2 H 1.575 0.020 1 41 366 10 LYS HD3 H 1.575 0.020 1 42 366 10 LYS HE2 H 2.891 0.020 1 43 366 10 LYS HE3 H 2.891 0.020 1 44 366 10 LYS C C 176.078 0.10 1 45 366 10 LYS CA C 54.618 0.10 1 46 366 10 LYS CB C 37.335 0.10 1 47 366 10 LYS CG C 24.387 0.10 1 48 366 10 LYS CD C 29.890 0.10 1 49 366 10 LYS CE C 41.978 0.10 1 50 366 10 LYS N N 125.333 0.10 1 51 367 11 ARG H H 8.839 0.020 1 52 367 11 ARG HA H 4.470 0.020 1 53 367 11 ARG HB2 H 2.280 0.020 2 54 367 11 ARG HB3 H 1.590 0.020 2 55 367 11 ARG HG2 H 1.751 0.020 2 56 367 11 ARG HG3 H 1.859 0.020 2 57 367 11 ARG HD2 H 3.592 0.020 2 58 367 11 ARG HD3 H 3.115 0.020 2 59 367 11 ARG C C 174.065 0.10 1 60 367 11 ARG CA C 57.464 0.10 1 61 367 11 ARG CB C 35.582 0.146 1 62 367 11 ARG CG C 28.272 0.10 1 63 367 11 ARG CD C 44.520 0.026 1 64 367 11 ARG N N 121.286 0.10 1 65 368 12 GLU H H 8.926 0.020 1 66 368 12 GLU HA H 5.389 0.020 1 67 368 12 GLU HB2 H 2.080 0.020 2 68 368 12 GLU HB3 H 1.958 0.020 2 69 368 12 GLU HG2 H 2.346 0.020 2 70 368 12 GLU HG3 H 2.249 0.020 2 71 368 12 GLU C C 175.754 0.10 1 72 368 12 GLU CA C 55.946 0.10 1 73 368 12 GLU CB C 29.944 0.10 1 74 368 12 GLU CG C 36.688 0.10 1 75 368 12 GLU N N 129.225 0.10 1 76 369 13 ILE H H 9.376 0.020 1 77 369 13 ILE HA H 4.444 0.020 1 78 369 13 ILE HB H 1.959 0.020 1 79 369 13 ILE HG12 H 1.107 0.020 2 80 369 13 ILE HG13 H 1.599 0.020 2 81 369 13 ILE HG2 H 1.057 0.020 1 82 369 13 ILE HD1 H 0.753 0.020 1 83 369 13 ILE C C 177.085 0.10 1 84 369 13 ILE CA C 61.613 0.10 1 85 369 13 ILE CB C 42.191 0.10 1 86 369 13 ILE CG1 C 27.948 0.10 1 87 369 13 ILE CG2 C 17.290 0.10 1 88 369 13 ILE CD1 C 14.376 0.10 1 89 369 13 ILE N N 128.084 0.10 1 90 370 14 GLY H H 9.242 0.020 1 91 370 14 GLY HA2 H 4.007 0.020 2 92 370 14 GLY HA3 H 4.086 0.020 2 93 370 14 GLY C C 175.037 0.10 1 94 370 14 GLY CA C 47.351 0.10 1 95 370 14 GLY N N 116.805 0.10 1 96 371 15 GLY H H 8.835 0.020 1 97 371 15 GLY HA2 H 3.490 0.020 2 98 371 15 GLY HA3 H 3.990 0.020 2 99 371 15 GLY C C 173.492 0.10 1 100 371 15 GLY CA C 44.752 0.10 1 101 371 15 GLY N N 105.788 0.10 1 102 372 16 TYR H H 7.628 0.020 1 103 372 16 TYR HA H 4.893 0.020 1 104 372 16 TYR HB2 H 2.261 0.020 2 105 372 16 TYR HB3 H 2.556 0.020 2 106 372 16 TYR HD1 H 7.212 0.001 1 107 372 16 TYR HD2 H 7.212 0.001 1 108 372 16 TYR HE1 H 6.820 0.002 1 109 372 16 TYR HE2 H 6.820 0.002 1 110 372 16 TYR C C 174.592 0.10 1 111 372 16 TYR CA C 56.434 0.10 1 112 372 16 TYR CB C 42.516 0.10 1 113 372 16 TYR CD2 C 134.380 0.10 1 114 372 16 TYR CE2 C 118.584 0.10 1 115 372 16 TYR N N 118.749 0.10 1 116 373 17 THR H H 9.263 0.020 1 117 373 17 THR HA H 4.563 0.020 1 118 373 17 THR HB H 4.127 0.020 1 119 373 17 THR HG2 H 0.982 0.020 1 120 373 17 THR C C 175.141 0.10 1 121 373 17 THR CA C 63.555 0.10 1 122 373 17 THR CB C 68.637 0.10 1 123 373 17 THR CG2 C 21.360 0.10 1 124 373 17 THR N N 118.170 0.10 1 125 374 18 TYR H H 9.165 0.020 1 126 374 18 TYR HA H 5.183 0.020 1 127 374 18 TYR HB2 H 2.579 0.020 2 128 374 18 TYR HB3 H 2.876 0.020 2 129 374 18 TYR HD1 H 6.971 0.002 1 130 374 18 TYR HD2 H 6.971 0.002 1 131 374 18 TYR HE1 H 6.647 0.001 1 132 374 18 TYR HE2 H 6.647 0.001 1 133 374 18 TYR C C 174.317 0.10 1 134 374 18 TYR CA C 58.376 0.10 1 135 374 18 TYR CB C 40.563 0.10 1 136 374 18 TYR CD2 C 133.022 0.10 1 137 374 18 TYR CE2 C 118.325 0.10 1 138 374 18 TYR N N 130.644 0.10 1 139 375 19 LYS H H 8.782 0.020 1 140 375 19 LYS HA H 5.198 0.020 1 141 375 19 LYS HB2 H 1.815 0.020 2 142 375 19 LYS HB3 H 1.568 0.020 2 143 375 19 LYS HG2 H 1.269 0.020 2 144 375 19 LYS HG3 H 1.119 0.020 2 145 375 19 LYS HD2 H 1.465 0.020 1 146 375 19 LYS HD3 H 1.465 0.020 1 147 375 19 LYS HE2 H 2.669 0.020 1 148 375 19 LYS HE3 H 2.669 0.020 1 149 375 19 LYS C C 174.897 0.10 1 150 375 19 LYS CA C 54.815 0.10 1 151 375 19 LYS CB C 36.822 0.10 1 152 375 19 LYS CG C 25.358 0.10 1 153 375 19 LYS CD C 29.566 0.10 1 154 375 19 LYS CE C 41.867 0.10 1 155 375 19 LYS N N 121.820 0.10 1 156 376 20 VAL H H 9.115 0.020 1 157 376 20 VAL HA H 4.186 0.020 1 158 376 20 VAL HB H 1.736 0.020 1 159 376 20 VAL HG1 H 0.566 0.020 2 160 376 20 VAL HG2 H 0.833 0.020 2 161 376 20 VAL C C 174.698 0.10 1 162 376 20 VAL CA C 61.903 0.10 1 163 376 20 VAL CB C 34.422 0.10 1 164 376 20 VAL CG1 C 20.203 0.10 1 165 376 20 VAL CG2 C 20.574 0.10 1 166 376 20 VAL N N 126.333 0.10 1 167 377 21 VAL H H 8.766 0.020 1 168 377 21 VAL HA H 4.886 0.020 1 169 377 21 VAL HB H 2.508 0.020 1 170 377 21 VAL HG1 H 0.936 0.020 2 171 377 21 VAL HG2 H 1.041 0.020 2 172 377 21 VAL C C 179.952 0.10 1 173 377 21 VAL CA C 61.031 0.10 1 174 377 21 VAL CB C 32.480 0.10 1 175 377 21 VAL CG1 C 22.769 0.10 1 176 377 21 VAL CG2 C 20.844 0.010 1 177 377 21 VAL N N 127.415 0.10 1 178 378 22 PHE H H 9.064 0.020 1 179 378 22 PHE HA H 3.900 0.020 1 180 378 22 PHE HB2 H 3.318 0.020 2 181 378 22 PHE HB3 H 2.586 0.020 2 182 378 22 PHE HD1 H 7.087 0.020 1 183 378 22 PHE HD2 H 7.087 0.020 1 184 378 22 PHE HE1 H 7.059 0.020 1 185 378 22 PHE HE2 H 7.059 0.020 1 186 378 22 PHE CA C 60.318 0.10 1 187 378 22 PHE CB C 37.821 0.162 1 188 378 22 PHE CD2 C 133.862 0.10 1 189 378 22 PHE CE2 C 130.496 0.10 1 190 378 22 PHE N N 131.660 0.10 1 191 379 23 TYR H H 6.441 0.020 1 192 379 23 TYR HA H 2.952 0.020 1 193 379 23 TYR HB2 H 2.976 0.020 1 194 379 23 TYR HB3 H 2.976 0.020 1 195 379 23 TYR HD1 H 5.832 0.020 1 196 379 23 TYR HD2 H 5.832 0.020 1 197 379 23 TYR HE1 H 6.667 0.020 1 198 379 23 TYR HE2 H 6.667 0.020 1 199 379 23 TYR C C 173.354 0.10 1 200 379 23 TYR CA C 60.642 0.10 1 201 379 23 TYR CB C 35.393 0.10 1 202 379 23 TYR CD1 C 131.791 0.10 1 203 379 23 TYR CE1 C 118.325 0.10 1 204 379 23 TYR N N 111.498 0.10 1 205 380 24 GLU H H 7.853 0.020 1 206 380 24 GLU HA H 5.070 0.020 1 207 380 24 GLU HB2 H 1.713 0.001 2 208 380 24 GLU HB3 H 2.176 0.001 2 209 380 24 GLU HG2 H 2.317 0.011 2 210 380 24 GLU HG3 H 2.275 0.003 2 211 380 24 GLU C C 174.225 0.10 1 212 380 24 GLU CA C 58.376 0.10 1 213 380 24 GLU CB C 32.156 0.10 1 214 380 24 GLU CG C 36.688 0.10 1 215 380 24 GLU N N 115.360 0.10 1 216 381 25 ASN H H 7.973 0.020 1 217 381 25 ASN HA H 5.729 0.020 1 218 381 25 ASN HB2 H 2.401 0.020 2 219 381 25 ASN HB3 H 3.376 0.020 2 220 381 25 ASN HD21 H 7.855 0.020 2 221 381 25 ASN HD22 H 6.962 0.020 2 222 381 25 ASN C C 172.133 0.10 1 223 381 25 ASN CA C 52.225 0.10 1 224 381 25 ASN CB C 42.105 0.10 1 225 381 25 ASN N N 120.245 0.10 1 226 381 25 ASN ND2 N 114.126 0.003 1 227 382 26 VAL H H 7.355 0.020 1 228 382 26 VAL HA H 4.890 0.020 1 229 382 26 VAL HB H 1.044 0.020 1 230 382 26 VAL HG1 H 0.577 0.020 2 231 382 26 VAL HG2 H -0.165 0.020 2 232 382 26 VAL C C 174.072 0.10 1 233 382 26 VAL CA C 60.386 0.10 1 234 382 26 VAL CB C 35.425 0.10 1 235 382 26 VAL CG1 C 22.145 0.10 1 236 382 26 VAL CG2 C 20.826 0.10 1 237 382 26 VAL N N 115.683 0.10 1 238 383 27 PHE H H 9.174 0.020 1 239 383 27 PHE HA H 5.316 0.020 1 240 383 27 PHE HB2 H 2.692 0.020 2 241 383 27 PHE HB3 H 3.166 0.020 2 242 383 27 PHE HD1 H 6.869 0.002 1 243 383 27 PHE HD2 H 6.869 0.002 1 244 383 27 PHE HE1 H 7.256 0.020 1 245 383 27 PHE HE2 H 7.256 0.020 1 246 383 27 PHE HZ H 7.301 0.020 1 247 383 27 PHE C C 174.592 0.10 1 248 383 27 PHE CA C 57.388 0.10 1 249 383 27 PHE CB C 45.087 0.10 1 250 383 27 PHE CD2 C 131.791 0.10 1 251 383 27 PHE CE2 C 131.791 0.10 1 252 383 27 PHE CZ C 130.496 0.10 1 253 383 27 PHE N N 124.373 0.10 1 254 384 28 GLN H H 8.831 0.020 1 255 384 28 GLN HA H 4.023 0.020 1 256 384 28 GLN HB2 H 1.874 0.020 2 257 384 28 GLN HB3 H 1.232 0.020 2 258 384 28 GLN HG2 H 1.016 0.020 2 259 384 28 GLN HG3 H 1.240 0.020 2 260 384 28 GLN HE21 H 6.388 0.020 2 261 384 28 GLN HE22 H 5.358 0.020 2 262 384 28 GLN C C 174.408 0.10 1 263 384 28 GLN CA C 54.694 0.10 1 264 384 28 GLN CB C 32.986 0.10 1 265 384 28 GLN CG C 35.204 0.160 1 266 384 28 GLN N N 121.774 0.10 1 267 384 28 GLN NE2 N 110.899 0.10 1 268 385 29 ASP H H 9.536 0.020 1 269 385 29 ASP HA H 4.178 0.020 1 270 385 29 ASP HB2 H 2.882 0.020 2 271 385 29 ASP HB3 H 3.237 0.020 2 272 385 29 ASP C C 176.394 0.10 1 273 385 29 ASP CA C 58.135 0.10 1 274 385 29 ASP CB C 39.226 0.10 1 275 385 29 ASP N N 127.342 0.10 1 276 386 30 SER H H 8.208 0.020 1 277 386 30 SER HA H 4.606 0.020 1 278 386 30 SER HB2 H 4.013 0.020 1 279 386 30 SER HB3 H 4.013 0.020 1 280 386 30 SER C C 173.935 0.10 1 281 386 30 SER CA C 58.700 0.10 1 282 386 30 SER CB C 63.999 0.10 1 283 386 30 SER N N 118.793 0.10 1 284 387 31 ILE H H 8.938 0.020 1 285 387 31 ILE HA H 4.063 0.020 1 286 387 31 ILE HB H 2.225 0.020 1 287 387 31 ILE HG12 H 1.689 0.020 2 288 387 31 ILE HG13 H 1.172 0.020 2 289 387 31 ILE HG2 H 0.619 0.003 1 290 387 31 ILE HD1 H 0.852 0.020 1 291 387 31 ILE C C 175.248 0.10 1 292 387 31 ILE CA C 61.372 0.10 1 293 387 31 ILE CB C 38.327 0.10 1 294 387 31 ILE CG1 C 27.948 0.10 1 295 387 31 ILE CG2 C 16.642 0.10 1 296 387 31 ILE CD1 C 12.758 0.10 1 297 387 31 ILE N N 125.125 0.10 1 298 388 32 LEU H H 8.520 0.020 1 299 388 32 LEU HA H 3.715 0.020 1 300 388 32 LEU HB2 H 1.473 0.020 2 301 388 32 LEU HB3 H 1.882 0.020 2 302 388 32 LEU HG H 0.960 0.020 1 303 388 32 LEU HD1 H 0.490 0.020 1 304 388 32 LEU HD2 H 0.490 0.020 1 305 388 32 LEU C C 176.058 0.10 1 306 388 32 LEU CA C 55.567 0.10 1 307 388 32 LEU CB C 43.271 0.10 1 308 388 32 LEU CG C 26.653 0.10 1 309 388 32 LEU CD1 C 23.092 0.10 1 310 388 32 LEU N N 130.240 0.10 1 311 389 33 LEU H H 9.140 0.020 1 312 389 33 LEU HA H 4.123 0.020 1 313 389 33 LEU HB2 H 1.073 0.020 1 314 389 33 LEU HB3 H 1.073 0.020 1 315 389 33 LEU HG H 1.262 0.020 1 316 389 33 LEU HD1 H 0.240 0.020 1 317 389 33 LEU HD2 H 0.240 0.020 1 318 389 33 LEU C C 175.126 0.10 1 319 389 33 LEU CA C 55.222 0.10 1 320 389 33 LEU CB C 41.444 0.10 1 321 389 33 LEU CG C 27.300 0.10 1 322 389 33 LEU CD1 C 24.063 0.10 1 323 389 33 LEU N N 128.636 0.10 1 324 390 34 GLY H H 6.339 0.020 1 325 390 34 GLY HA2 H 3.161 0.020 2 326 390 34 GLY HA3 H 3.774 0.020 2 327 390 34 GLY C C 171.140 0.10 1 328 390 34 GLY CA C 45.751 0.10 1 329 390 34 GLY N N 129.225 0.10 1 330 391 35 ASN H H 9.298 0.020 1 331 391 35 ASN HA H 5.819 0.020 1 332 391 35 ASN HB2 H 2.794 0.020 2 333 391 35 ASN HB3 H 2.951 0.020 2 334 391 35 ASN HD21 H 7.599 0.020 2 335 391 35 ASN HD22 H 6.806 0.020 2 336 391 35 ASN C C 176.882 0.10 1 337 391 35 ASN CA C 52.209 0.10 1 338 391 35 ASN CB C 41.951 0.10 1 339 391 35 ASN N N 119.735 0.10 1 340 391 35 ASN ND2 N 112.682 0.001 1 341 392 36 PHE H H 8.686 0.020 1 342 392 36 PHE HA H 3.166 0.020 1 343 392 36 PHE HB2 H 2.447 0.020 2 344 392 36 PHE HB3 H 2.585 0.020 2 345 392 36 PHE HD1 H 7.085 0.001 1 346 392 36 PHE HD2 H 7.085 0.001 1 347 392 36 PHE HE1 H 7.081 0.020 1 348 392 36 PHE HE2 H 7.081 0.020 1 349 392 36 PHE HZ H 7.036 0.020 1 350 392 36 PHE CA C 61.613 0.10 1 351 392 36 PHE CB C 38.630 0.10 1 352 392 36 PHE CD2 C 133.862 0.10 1 353 392 36 PHE CE2 C 133.862 0.10 1 354 392 36 PHE CZ C 130.237 0.10 1 355 392 36 PHE N N 124.120 0.10 1 356 393 37 ALA H H 8.501 0.020 1 357 393 37 ALA HA H 4.312 0.020 1 358 393 37 ALA HB H 1.060 0.020 1 359 393 37 ALA C C 175.936 0.10 1 360 393 37 ALA CA C 52.993 0.10 1 361 393 37 ALA CB C 21.700 0.10 1 362 393 37 ALA N N 129.822 0.10 1 363 394 38 SER H H 6.763 0.020 1 364 394 38 SER HA H 4.256 0.020 1 365 394 38 SER HB2 H 3.763 0.020 1 366 394 38 SER HB3 H 3.763 0.020 1 367 394 38 SER C C 170.972 0.10 1 368 394 38 SER CA C 58.531 0.10 1 369 394 38 SER CB C 64.801 0.10 1 370 394 38 SER N N 108.258 0.10 1 371 395 39 GLN H H 8.740 0.020 1 372 395 39 GLN HA H 4.644 0.020 1 373 395 39 GLN HB2 H 2.034 0.020 2 374 395 39 GLN HB3 H 1.906 0.020 2 375 395 39 GLN HG2 H 2.198 0.020 1 376 395 39 GLN HG3 H 2.198 0.020 1 377 395 39 GLN HE21 H 7.807 0.020 2 378 395 39 GLN HE22 H 6.702 0.020 2 379 395 39 GLN CA C 55.139 0.10 1 380 395 39 GLN CB C 31.832 0.10 1 381 395 39 GLN CG C 36.040 0.10 1 382 395 39 GLN N N 121.032 0.10 1 383 395 39 GLN NE2 N 112.525 0.10 1 384 396 40 GLU H H 8.831 0.020 1 385 396 40 GLU HA H 4.422 0.020 1 386 396 40 GLU HB2 H 2.654 0.020 2 387 396 40 GLU HB3 H 2.433 0.020 2 388 396 40 GLU HG2 H 2.178 0.020 2 389 396 40 GLU HG3 H 2.231 0.020 2 390 396 40 GLU CA C 57.405 0.10 1 391 396 40 GLU CB C 32.480 0.10 1 392 396 40 GLU CG C 33.451 0.10 1 393 396 40 GLU N N 127.885 0.10 1 394 397 41 GLY H H 8.894 0.020 1 395 397 41 GLY HA2 H 3.763 0.052 2 396 397 41 GLY HA3 H 4.069 0.086 2 397 397 41 GLY C C 174.332 0.10 1 398 397 41 GLY CA C 48.017 1.220 1 399 397 41 GLY N N 121.260 0.10 1 400 398 42 ASN H H 8.904 0.020 1 401 398 42 ASN HA H 4.915 0.002 1 402 398 42 ASN HB2 H 3.338 0.030 1 403 398 42 ASN HB3 H 3.338 0.030 1 404 398 42 ASN HD21 H 7.042 0.020 2 405 398 42 ASN HD22 H 7.500 0.020 2 406 398 42 ASN C C 172.835 0.10 1 407 398 42 ASN CA C 53.176 0.10 1 408 398 42 ASN CB C 38.306 0.10 1 409 398 42 ASN N N 127.206 0.10 1 410 398 42 ASN ND2 N 112.360 0.002 1 411 399 43 VAL H H 7.948 0.020 1 412 399 43 VAL HA H 4.924 0.020 1 413 399 43 VAL HB H 2.327 0.020 1 414 399 43 VAL HG1 H 0.817 0.004 2 415 399 43 VAL HG2 H 1.036 0.020 2 416 399 43 VAL C C 175.691 0.10 1 417 399 43 VAL CA C 62.260 0.10 1 418 399 43 VAL CB C 33.383 0.10 1 419 399 43 VAL CG1 C 22.145 0.10 1 420 399 43 VAL CG2 C 22.155 0.089 1 421 399 43 VAL N N 118.765 0.10 1 422 400 44 LEU H H 9.860 0.020 1 423 400 44 LEU HA H 5.022 0.020 1 424 400 44 LEU HB2 H 2.000 0.020 2 425 400 44 LEU HB3 H 1.627 0.005 2 426 400 44 LEU HG H 1.656 0.020 1 427 400 44 LEU HD1 H 0.755 0.020 2 428 400 44 LEU HD2 H 0.477 0.020 2 429 400 44 LEU C C 174.866 0.10 1 430 400 44 LEU CA C 55.301 0.10 1 431 400 44 LEU CB C 45.099 0.002 1 432 400 44 LEU CG C 30.214 0.10 1 433 400 44 LEU CD1 C 25.035 0.10 1 434 400 44 LEU CD2 C 26.006 0.10 1 435 400 44 LEU N N 129.723 0.10 1 436 401 45 LYS H H 9.205 0.020 1 437 401 45 LYS HA H 4.929 0.020 1 438 401 45 LYS HB2 H 1.829 0.020 2 439 401 45 LYS HB3 H 1.700 0.020 2 440 401 45 LYS HG2 H 1.254 0.020 2 441 401 45 LYS HG3 H 1.361 0.020 2 442 401 45 LYS HD2 H 1.577 0.020 1 443 401 45 LYS HD3 H 1.577 0.020 1 444 401 45 LYS HE2 H 2.964 0.020 2 445 401 45 LYS HE3 H 2.820 0.020 2 446 401 45 LYS C C 174.790 0.10 1 447 401 45 LYS CA C 56.670 0.10 1 448 401 45 LYS CB C 33.451 0.10 1 449 401 45 LYS CG C 26.329 0.10 1 450 401 45 LYS CD C 29.566 0.10 1 451 401 45 LYS CE C 42.514 0.10 1 452 401 45 LYS N N 122.753 0.10 1 453 402 46 TYR H H 9.376 0.020 1 454 402 46 TYR HA H 4.852 0.020 1 455 402 46 TYR HB2 H 3.167 0.020 2 456 402 46 TYR HB3 H 2.115 0.020 2 457 402 46 TYR HD1 H 7.077 0.020 1 458 402 46 TYR HD2 H 7.077 0.020 1 459 402 46 TYR HE1 H 6.607 0.020 1 460 402 46 TYR HE2 H 6.607 0.020 1 461 402 46 TYR C C 175.264 0.10 1 462 402 46 TYR CA C 56.439 0.10 1 463 402 46 TYR CB C 38.954 0.10 1 464 402 46 TYR CD1 C 134.121 0.10 1 465 402 46 TYR CE1 C 118.325 0.10 1 466 402 46 TYR N N 124.527 0.10 1 467 403 47 GLU H H 8.907 0.020 1 468 403 47 GLU HA H 4.969 0.020 1 469 403 47 GLU HB2 H 1.813 0.020 2 470 403 47 GLU HB3 H 2.089 0.020 2 471 403 47 GLU HG2 H 2.156 0.020 2 472 403 47 GLU HG3 H 1.984 0.020 2 473 403 47 GLU C C 175.981 0.10 1 474 403 47 GLU CA C 54.957 0.10 1 475 403 47 GLU CB C 35.114 0.10 1 476 403 47 GLU CG C 36.364 0.10 1 477 403 47 GLU N N 120.462 0.10 1 478 404 48 ASN H H 9.778 0.020 1 479 404 48 ASN HA H 4.048 0.020 1 480 404 48 ASN HB2 H 2.902 0.020 2 481 404 48 ASN HB3 H 2.970 0.020 2 482 404 48 ASN HD21 H 7.504 0.020 2 483 404 48 ASN HD22 H 6.844 0.020 2 484 404 48 ASN C C 175.416 0.10 1 485 404 48 ASN CA C 55.073 0.10 1 486 404 48 ASN CB C 36.965 0.10 1 487 404 48 ASN N N 116.295 0.10 1 488 404 48 ASN ND2 N 113.972 0.001 1 489 405 49 GLY H H 8.682 0.020 1 490 405 49 GLY HA2 H 3.760 0.020 2 491 405 49 GLY HA3 H 3.284 0.020 2 492 405 49 GLY C C 172.713 0.10 1 493 405 49 GLY CA C 44.107 0.10 1 494 405 49 GLY N N 104.077 0.10 1 495 406 50 GLN H H 8.320 0.020 1 496 406 50 GLN HA H 4.373 0.020 1 497 406 50 GLN HB2 H 2.312 0.020 2 498 406 50 GLN HB3 H 2.078 0.020 2 499 406 50 GLN HG2 H 2.612 0.002 2 500 406 50 GLN HG3 H 2.691 0.001 2 501 406 50 GLN HE21 H 7.044 0.020 2 502 406 50 GLN HE22 H 7.765 0.020 2 503 406 50 GLN C C 178.227 0.10 1 504 406 50 GLN CA C 57.489 0.10 1 505 406 50 GLN CB C 29.890 0.10 1 506 406 50 GLN CG C 35.069 0.10 1 507 406 50 GLN N N 117.883 0.10 1 508 406 50 GLN NE2 N 112.725 0.009 1 509 407 51 SER H H 8.885 0.020 1 510 407 51 SER HA H 4.307 0.001 1 511 407 51 SER HB2 H 3.901 0.003 1 512 407 51 SER HB3 H 3.901 0.003 1 513 407 51 SER C C 174.775 0.10 1 514 407 51 SER CA C 60.965 0.10 1 515 407 51 SER CB C 63.555 0.10 1 516 407 51 SER N N 121.774 0.10 1 517 408 52 CYS H H 8.503 0.020 1 518 408 52 CYS HA H 4.852 0.020 1 519 408 52 CYS HB2 H 3.400 0.020 2 520 408 52 CYS HB3 H 3.274 0.001 2 521 408 52 CYS C C 178.776 0.10 1 522 408 52 CYS CA C 55.139 0.10 1 523 408 52 CYS CB C 44.133 0.10 1 524 408 52 CYS N N 122.264 0.10 1 525 409 53 ALA H H 7.681 0.020 1 526 409 53 ALA HA H 4.225 0.020 1 527 409 53 ALA HB H 1.174 0.020 1 528 409 53 ALA CA C 52.869 0.10 1 529 409 53 ALA CB C 60.310 0.10 1 530 409 53 ALA N N 115.865 0.10 1 531 410 54 ASN H H 8.393 0.020 1 532 410 54 ASN HA H 4.683 0.020 1 533 410 54 ASN HB2 H 2.730 0.020 2 534 410 54 ASN HB3 H 3.032 0.020 2 535 410 54 ASN HD21 H 7.676 0.020 2 536 410 54 ASN HD22 H 6.937 0.020 2 537 410 54 ASN C C 174.668 0.10 1 538 410 54 ASN CA C 53.516 0.10 1 539 410 54 ASN CB C 38.955 0.10 1 540 410 54 ASN N N 115.351 0.10 1 541 410 54 ASN ND2 N 113.553 0.003 1 542 411 55 GLY H H 7.610 0.020 1 543 411 55 GLY HA2 H 4.227 0.020 2 544 411 55 GLY HA3 H 4.034 0.020 2 545 411 55 GLY CA C 45.750 0.10 1 546 411 55 GLY N N 107.817 0.10 1 547 412 56 PRO HA H 4.530 0.020 1 548 412 56 PRO HB2 H 2.250 0.020 2 549 412 56 PRO HB3 H 1.932 0.001 2 550 412 56 PRO HG2 H 1.822 0.001 2 551 412 56 PRO HG3 H 2.060 0.020 2 552 412 56 PRO HD2 H 3.517 0.020 1 553 412 56 PRO HD3 H 3.517 0.020 1 554 412 56 PRO C C 176.562 0.10 1 555 412 56 PRO CA C 63.546 0.10 1 556 412 56 PRO CB C 32.803 0.10 1 557 412 56 PRO CG C 26.977 0.10 1 558 412 56 PRO CD C 49.960 0.10 1 559 413 57 HIS H H 8.057 0.020 1 560 413 57 HIS HA H 4.373 0.020 1 561 413 57 HIS HB2 H 3.118 0.020 2 562 413 57 HIS HB3 H 3.401 0.020 2 563 413 57 HIS HD2 H 7.313 0.002 1 564 413 57 HIS HE1 H 8.230 0.020 1 565 413 57 HIS C C 175.997 0.10 1 566 413 57 HIS CA C 57.398 0.10 1 567 413 57 HIS CB C 30.687 0.10 1 568 413 57 HIS CD2 C 122.727 0.10 1 569 413 57 HIS CE1 C 137.951 0.10 1 570 413 57 HIS N N 114.518 0.10 1 571 414 58 ARG H H 7.298 0.020 1 572 414 58 ARG HA H 5.053 0.020 1 573 414 58 ARG HB2 H 1.639 0.020 2 574 414 58 ARG HB3 H 2.233 0.020 2 575 414 58 ARG HG2 H 2.116 0.020 2 576 414 58 ARG HG3 H 1.633 0.020 2 577 414 58 ARG HD2 H 3.104 0.020 1 578 414 58 ARG HD3 H 3.104 0.020 1 579 414 58 ARG C C 173.981 0.10 1 580 414 58 ARG CA C 56.751 0.10 1 581 414 58 ARG CB C 33.451 0.10 1 582 414 58 ARG CG C 32.156 0.10 1 583 414 58 ARG CD C 45.104 0.10 1 584 414 58 ARG N N 122.589 0.10 1 585 415 59 SER H H 8.343 0.020 1 586 415 59 SER HA H 5.067 0.020 1 587 415 59 SER HB2 H 4.217 0.020 1 588 415 59 SER HB3 H 4.217 0.020 1 589 415 59 SER C C 173.522 0.10 1 590 415 59 SER CA C 58.052 0.10 1 591 415 59 SER CB C 66.445 0.10 1 592 415 59 SER N N 111.423 0.10 1 593 416 60 ALA H H 8.892 0.020 1 594 416 60 ALA HA H 5.700 0.020 1 595 416 60 ALA HB H 1.003 0.020 1 596 416 60 ALA CA C 50.931 0.10 1 597 416 60 ALA CB C 21.821 0.10 1 598 416 60 ALA N N 118.915 0.10 1 599 417 61 ILE H H 9.075 0.020 1 600 417 61 ILE HA H 4.358 0.020 1 601 417 61 ILE HB H 1.954 0.003 1 602 417 61 ILE HG12 H 1.309 0.020 2 603 417 61 ILE HG13 H 1.058 0.005 2 604 417 61 ILE HG2 H 0.842 0.001 1 605 417 61 ILE HD1 H 0.481 0.020 1 606 417 61 ILE CA C 60.965 0.10 1 607 417 61 ILE CB C 38.954 0.10 1 608 417 61 ILE CG1 C 26.977 0.10 1 609 417 61 ILE CG2 C 17.613 0.10 1 610 417 61 ILE CD1 C 13.081 0.10 1 611 417 61 ILE N N 124.237 0.10 1 612 418 62 VAL H H 9.685 0.020 1 613 418 62 VAL HA H 5.224 0.001 1 614 418 62 VAL HB H 2.474 0.020 1 615 418 62 VAL HG1 H 0.826 0.020 2 616 418 62 VAL HG2 H 0.875 0.001 2 617 418 62 VAL C C 175.050 0.10 1 618 418 62 VAL CA C 60.965 0.10 1 619 418 62 VAL CB C 33.775 0.10 1 620 418 62 VAL CG1 C 21.821 0.10 1 621 418 62 VAL CG2 C 21.821 0.10 1 622 418 62 VAL N N 131.353 0.10 1 623 419 63 THR H H 9.136 0.020 1 624 419 63 THR HA H 4.999 0.020 1 625 419 63 THR HB H 4.079 0.003 1 626 419 63 THR HG2 H 1.180 0.020 1 627 419 63 THR C C 173.889 0.10 1 628 419 63 THR CA C 62.260 0.10 1 629 419 63 THR CB C 70.005 0.10 1 630 419 63 THR CG2 C 18.908 0.10 1 631 419 63 THR N N 124.310 0.10 1 632 420 64 VAL H H 8.724 0.020 1 633 420 64 VAL HA H 4.608 0.020 1 634 420 64 VAL HB H 2.061 0.001 1 635 420 64 VAL HG1 H 0.904 0.002 2 636 420 64 VAL HG2 H 0.828 0.001 2 637 420 64 VAL C C 174.836 0.10 1 638 420 64 VAL CA C 61.289 0.10 1 639 420 64 VAL CB C 33.127 0.10 1 640 420 64 VAL CG1 C 22.145 0.10 1 641 420 64 VAL CG2 C 23.740 0.10 1 642 420 64 VAL N N 126.219 0.10 1 643 421 65 GLU H H 8.671 0.020 1 644 421 65 GLU HA H 4.787 0.020 1 645 421 65 GLU HB2 H 2.131 0.001 2 646 421 65 GLU HB3 H 1.955 0.001 2 647 421 65 GLU HG2 H 2.301 0.020 2 648 421 65 GLU HG3 H 2.224 0.020 2 649 421 65 GLU C C 175.157 0.10 1 650 421 65 GLU CA C 54.168 0.10 1 651 421 65 GLU CB C 33.451 0.10 1 652 421 65 GLU CG C 37.012 0.10 1 653 421 65 GLU N N 125.264 0.10 1 654 422 66 CYS H H 8.848 0.020 1 655 422 66 CYS HA H 4.508 0.020 1 656 422 66 CYS HB2 H 3.170 0.020 2 657 422 66 CYS HB3 H 2.746 0.020 2 658 422 66 CYS C C 174.637 0.10 1 659 422 66 CYS CA C 57.084 0.10 1 660 422 66 CYS CB C 39.228 0.10 1 661 422 66 CYS N N 119.445 0.10 1 662 423 67 GLY H H 7.206 0.020 1 663 423 67 GLY HA2 H 3.790 0.020 2 664 423 67 GLY HA3 H 4.480 0.020 2 665 423 67 GLY C C 171.797 0.10 1 666 423 67 GLY CA C 45.074 0.10 1 667 423 67 GLY N N 114.615 0.10 1 668 424 68 VAL H H 8.382 0.020 1 669 424 68 VAL HA H 4.009 0.020 1 670 424 68 VAL HB H 2.164 0.020 1 671 424 68 VAL HG1 H 1.014 0.020 1 672 424 68 VAL HG2 H 1.014 0.020 1 673 424 68 VAL C C 175.829 0.10 1 674 424 68 VAL CA C 64.257 0.10 1 675 424 68 VAL CB C 32.480 0.10 1 676 424 68 VAL CG1 C 21.174 0.10 1 677 424 68 VAL N N 115.240 0.10 1 678 425 69 GLU H H 7.573 0.020 1 679 425 69 GLU HA H 4.572 0.020 1 680 425 69 GLU HB2 H 1.895 0.020 2 681 425 69 GLU HB3 H 1.996 0.020 2 682 425 69 GLU HG2 H 2.215 0.020 2 683 425 69 GLU HG3 H 2.175 0.020 2 684 425 69 GLU C C 175.264 0.10 1 685 425 69 GLU CA C 54.168 0.10 1 686 425 69 GLU CB C 33.775 0.10 1 687 425 69 GLU CG C 36.040 0.10 1 688 425 69 GLU N N 116.289 0.10 1 689 426 70 ASN H H 8.885 0.020 1 690 426 70 ASN HA H 5.661 0.020 1 691 426 70 ASN HB2 H 2.892 0.020 2 692 426 70 ASN HB3 H 2.833 0.020 2 693 426 70 ASN HD21 H 6.711 0.020 2 694 426 70 ASN HD22 H 7.803 0.020 2 695 426 70 ASN C C 176.165 0.10 1 696 426 70 ASN CA C 53.593 0.10 1 697 426 70 ASN CB C 38.542 0.10 1 698 426 70 ASN N N 121.630 0.10 1 699 426 70 ASN ND2 N 112.297 0.002 1 700 427 71 GLU H H 8.892 0.020 1 701 427 71 GLU HA H 4.748 0.020 1 702 427 71 GLU HB2 H 1.882 0.020 1 703 427 71 GLU HB3 H 1.882 0.020 1 704 427 71 GLU HG2 H 2.112 0.020 2 705 427 71 GLU HG3 H 1.950 0.020 2 706 427 71 GLU C C 175.706 0.10 1 707 427 71 GLU CA C 55.642 0.10 1 708 427 71 GLU CB C 34.673 0.10 1 709 427 71 GLU CG C 36.168 0.10 1 710 427 71 GLU N N 123.287 0.10 1 711 428 72 ILE H H 9.057 0.020 1 712 428 72 ILE HA H 4.165 0.020 1 713 428 72 ILE HB H 1.662 0.020 1 714 428 72 ILE HG12 H 0.754 0.020 2 715 428 72 ILE HG13 H 1.616 0.020 2 716 428 72 ILE HG2 H 0.638 0.020 1 717 428 72 ILE HD1 H 0.754 0.020 1 718 428 72 ILE C C 174.698 0.10 1 719 428 72 ILE CA C 62.584 0.10 1 720 428 72 ILE CB C 38.650 0.10 1 721 428 72 ILE CG1 C 28.595 0.10 1 722 428 72 ILE CG2 C 17.937 0.10 1 723 428 72 ILE CD1 C 14.053 0.10 1 724 428 72 ILE N N 125.867 0.10 1 725 429 73 VAL H H 9.266 0.020 1 726 429 73 VAL HA H 3.943 0.020 1 727 429 73 VAL HB H 1.821 0.020 1 728 429 73 VAL HG1 H 0.925 0.020 2 729 429 73 VAL HG2 H 0.883 0.005 2 730 429 73 VAL C C 176.134 0.10 1 731 429 73 VAL CA C 64.484 0.10 1 732 429 73 VAL CB C 33.160 0.10 1 733 429 73 VAL CG1 C 21.208 0.10 1 734 429 73 VAL CG2 C 21.174 0.10 1 735 429 73 VAL N N 128.256 0.10 1 736 430 74 SER H H 7.607 0.020 1 737 430 74 SER HA H 4.593 0.003 1 738 430 74 SER HB2 H 3.824 0.001 1 739 430 74 SER HB3 H 3.824 0.001 1 740 430 74 SER C C 172.194 0.10 1 741 430 74 SER CA C 57.728 0.10 1 742 430 74 SER CB C 65.150 0.10 1 743 430 74 SER N N 110.016 0.10 1 744 431 75 VAL H H 8.317 0.020 1 745 431 75 VAL HA H 4.584 0.020 1 746 431 75 VAL HB H 1.383 0.020 1 747 431 75 VAL HG1 H 0.391 0.020 2 748 431 75 VAL HG2 H 0.125 0.020 2 749 431 75 VAL C C 174.065 0.10 1 750 431 75 VAL CA C 62.260 0.10 1 751 431 75 VAL CB C 35.425 0.10 1 752 431 75 VAL CG1 C 20.618 0.10 1 753 431 75 VAL CG2 C 20.527 0.10 1 754 431 75 VAL N N 120.091 0.10 1 755 432 76 LEU H H 8.919 0.020 1 756 432 76 LEU HA H 4.713 0.020 1 757 432 76 LEU HB2 H 1.720 0.020 2 758 432 76 LEU HB3 H 1.566 0.020 2 759 432 76 LEU HG H 1.464 0.020 1 760 432 76 LEU HD1 H 0.931 0.020 1 761 432 76 LEU HD2 H 0.931 0.020 1 762 432 76 LEU C C 174.943 0.10 1 763 432 76 LEU CA C 53.973 0.10 1 764 432 76 LEU CB C 46.447 0.10 1 765 432 76 LEU CG C 27.704 0.10 1 766 432 76 LEU CD1 C 25.358 0.10 1 767 432 76 LEU N N 129.080 0.10 1 768 433 77 GLU H H 8.766 0.020 1 769 433 77 GLU HA H 4.295 0.020 1 770 433 77 GLU HB2 H 1.488 0.020 2 771 433 77 GLU HB3 H 1.954 0.020 2 772 433 77 GLU HG2 H 1.896 0.020 2 773 433 77 GLU HG3 H 1.445 0.020 2 774 433 77 GLU C C 175.172 0.10 1 775 433 77 GLU CA C 55.187 0.10 1 776 433 77 GLU CB C 29.729 0.10 1 777 433 77 GLU CG C 36.364 0.10 1 778 433 77 GLU N N 127.939 0.10 1 779 434 78 ALA H H 8.279 0.020 1 780 434 78 ALA HA H 4.324 0.020 1 781 434 78 ALA HB H 1.401 0.020 1 782 434 78 ALA C C 177.646 0.10 1 783 434 78 ALA CA C 53.214 0.10 1 784 434 78 ALA CB C 19.383 0.10 1 785 434 78 ALA N N 131.855 0.10 1 786 435 79 GLN H H 8.253 0.020 1 787 435 79 GLN HA H 4.295 0.020 1 788 435 79 GLN HB2 H 1.918 0.020 2 789 435 79 GLN HB3 H 2.114 0.020 2 790 435 79 GLN HG2 H 2.336 0.020 2 791 435 79 GLN HG3 H 2.323 0.020 2 792 435 79 GLN HE21 H 7.689 0.020 2 793 435 79 GLN HE22 H 6.803 0.020 2 794 435 79 GLN C C 175.019 0.10 1 795 435 79 GLN CA C 55.463 0.10 1 796 435 79 GLN CB C 30.537 0.10 1 797 435 79 GLN CG C 34.746 0.10 1 798 435 79 GLN N N 116.818 0.10 1 799 435 79 GLN NE2 N 112.746 0.10 1 800 436 80 LYS H H 8.586 0.020 1 801 436 80 LYS HA H 3.819 0.020 1 802 436 80 LYS HB2 H 1.808 0.020 1 803 436 80 LYS HB3 H 1.808 0.020 1 804 436 80 LYS HG2 H 1.448 0.020 1 805 436 80 LYS HG3 H 1.448 0.020 1 806 436 80 LYS HD2 H 1.714 0.020 1 807 436 80 LYS HD3 H 1.714 0.020 1 808 436 80 LYS HE2 H 3.011 0.020 1 809 436 80 LYS HE3 H 3.011 0.020 1 810 436 80 LYS C C 176.882 0.10 1 811 436 80 LYS CA C 57.820 0.10 1 812 436 80 LYS CB C 31.185 0.10 1 813 436 80 LYS CG C 25.358 0.10 1 814 436 80 LYS CD C 29.566 0.10 1 815 436 80 LYS CE C 42.514 0.10 1 816 436 80 LYS N N 118.595 0.10 1 817 437 81 CYS H H 9.602 0.020 1 818 437 81 CYS HA H 4.001 0.020 1 819 437 81 CYS HB2 H 3.760 0.020 2 820 437 81 CYS HB3 H 3.433 0.020 2 821 437 81 CYS C C 171.491 0.10 1 822 437 81 CYS CA C 57.722 0.10 1 823 437 81 CYS CB C 42.191 0.10 1 824 437 81 CYS N N 114.157 0.10 1 825 438 82 GLU H H 7.661 0.020 1 826 438 82 GLU HA H 4.861 0.020 1 827 438 82 GLU HB2 H 1.763 0.020 2 828 438 82 GLU HB3 H 1.853 0.020 2 829 438 82 GLU HG2 H 2.059 0.020 2 830 438 82 GLU HG3 H 1.690 0.020 2 831 438 82 GLU C C 174.943 0.10 1 832 438 82 GLU CA C 55.463 0.10 1 833 438 82 GLU CB C 32.156 0.10 1 834 438 82 GLU CG C 37.335 0.10 1 835 438 82 GLU N N 119.683 0.10 1 836 439 83 TYR H H 8.614 0.020 1 837 439 83 TYR HA H 4.941 0.020 1 838 439 83 TYR HB2 H 2.936 0.020 2 839 439 83 TYR HB3 H 2.390 0.020 2 840 439 83 TYR HD1 H 7.162 0.020 1 841 439 83 TYR HD2 H 7.162 0.020 1 842 439 83 TYR HE1 H 6.646 0.020 1 843 439 83 TYR HE2 H 6.646 0.020 1 844 439 83 TYR C C 174.805 0.10 1 845 439 83 TYR CA C 57.917 0.10 1 846 439 83 TYR CB C 40.249 0.10 1 847 439 83 TYR CD1 C 133.603 0.10 1 848 439 83 TYR CE1 C 118.325 0.10 1 849 439 83 TYR N N 123.930 0.10 1 850 440 84 LEU H H 9.401 0.020 1 851 440 84 LEU HA H 5.116 0.020 1 852 440 84 LEU HB2 H 1.556 0.020 2 853 440 84 LEU HB3 H 1.886 0.020 2 854 440 84 LEU HG H 1.700 0.020 1 855 440 84 LEU HD1 H 0.907 0.020 1 856 440 84 LEU HD2 H 0.907 0.020 1 857 440 84 LEU C C 176.623 0.10 1 858 440 84 LEU CA C 54.163 0.10 1 859 440 84 LEU CB C 42.191 0.10 1 860 440 84 LEU CG C 27.624 0.10 1 861 440 84 LEU CD1 C 25.243 0.10 1 862 440 84 LEU N N 124.756 0.10 1 863 441 85 ILE H H 9.231 0.020 1 864 441 85 ILE HA H 4.883 0.020 1 865 441 85 ILE HB H 1.833 0.020 1 866 441 85 ILE HG12 H 1.518 0.020 2 867 441 85 ILE HG13 H 0.941 0.001 2 868 441 85 ILE HG2 H 0.773 0.020 1 869 441 85 ILE HD1 H 0.530 0.020 1 870 441 85 ILE C C 173.828 0.10 1 871 441 85 ILE CA C 60.537 0.10 1 872 441 85 ILE CB C 40.799 0.10 1 873 441 85 ILE CG1 C 27.624 0.10 1 874 441 85 ILE CG2 C 16.642 0.10 1 875 441 85 ILE CD1 C 14.053 0.10 1 876 441 85 ILE N N 127.740 0.10 1 877 442 86 LYS H H 8.504 0.020 1 878 442 86 LYS HA H 5.131 0.020 1 879 442 86 LYS HB2 H 1.896 0.020 2 880 442 86 LYS HB3 H 1.770 0.020 2 881 442 86 LYS HG2 H 1.432 0.020 2 882 442 86 LYS HG3 H 1.285 0.020 2 883 442 86 LYS HD2 H 1.650 0.020 1 884 442 86 LYS HD3 H 1.650 0.020 1 885 442 86 LYS HE2 H 2.911 0.020 1 886 442 86 LYS HE3 H 2.911 0.020 1 887 442 86 LYS C C 175.874 0.10 1 888 442 86 LYS CA C 55.301 0.10 1 889 442 86 LYS CB C 33.383 0.10 1 890 442 86 LYS CG C 25.358 0.10 1 891 442 86 LYS CD C 29.243 0.10 1 892 442 86 LYS CE C 42.514 0.10 1 893 442 86 LYS N N 128.166 0.10 1 894 443 87 MET H H 9.323 0.020 1 895 443 87 MET HA H 5.476 0.020 1 896 443 87 MET HB2 H 1.991 0.020 2 897 443 87 MET HB3 H 2.267 0.020 2 898 443 87 MET HG2 H 2.500 0.020 2 899 443 87 MET HG3 H 2.339 0.020 2 900 443 87 MET HE H 1.884 0.020 1 901 443 87 MET C C 175.233 0.10 1 902 443 87 MET CA C 54.804 0.10 1 903 443 87 MET CB C 39.200 0.10 1 904 443 87 MET CG C 32.480 0.10 1 905 443 87 MET CE C 16.966 0.10 1 906 443 87 MET N N 123.613 0.10 1 907 444 88 LYS H H 9.062 0.020 1 908 444 88 LYS HA H 5.511 0.020 1 909 444 88 LYS HB2 H 1.816 0.020 2 910 444 88 LYS HB3 H 1.620 0.020 2 911 444 88 LYS HG2 H 1.365 0.020 2 912 444 88 LYS HG3 H 1.263 0.020 2 913 444 88 LYS HD2 H 1.657 0.020 2 914 444 88 LYS HD3 H 1.726 0.020 2 915 444 88 LYS HE2 H 2.956 0.020 1 916 444 88 LYS HE3 H 2.956 0.020 1 917 444 88 LYS C C 176.424 0.10 1 918 444 88 LYS CA C 54.168 0.10 1 919 444 88 LYS CB C 37.015 0.10 1 920 444 88 LYS CG C 26.006 0.10 1 921 444 88 LYS CD C 29.890 0.10 1 922 444 88 LYS N N 119.622 0.10 1 923 445 89 SER H H 8.557 0.020 1 924 445 89 SER HA H 4.961 0.020 1 925 445 89 SER HB2 H 4.224 0.001 1 926 445 89 SER HB3 H 4.224 0.001 1 927 445 89 SER CA C 56.110 0.10 1 928 445 89 SER CB C 66.445 0.10 1 929 445 89 SER N N 109.744 0.10 1 930 446 90 PRO HA H 5.080 0.008 1 931 446 90 PRO HB2 H 1.925 0.020 2 932 446 90 PRO HB3 H 2.372 0.025 2 933 446 90 PRO HG2 H 1.903 0.001 1 934 446 90 PRO HG3 H 1.903 0.001 1 935 446 90 PRO HD2 H 2.911 0.020 2 936 446 90 PRO HD3 H 3.905 0.020 2 937 446 90 PRO CA C 64.664 0.162 1 938 446 90 PRO CB C 31.832 0.10 1 939 446 90 PRO CG C 27.300 0.10 1 940 446 90 PRO CD C 51.578 0.10 1 941 447 91 ALA H H 8.030 0.020 1 942 447 91 ALA HA H 4.285 0.020 1 943 447 91 ALA HB H 1.388 0.020 1 944 447 91 ALA C C 177.646 0.10 1 945 447 91 ALA CA C 52.873 0.10 1 946 447 91 ALA CB C 19.879 0.10 1 947 447 91 ALA N N 120.167 0.10 1 948 448 92 ALA H H 7.130 0.020 1 949 448 92 ALA HA H 3.944 0.020 1 950 448 92 ALA HB H 1.180 0.020 1 951 448 92 ALA C C 176.714 0.10 1 952 448 92 ALA CA C 58.052 0.10 1 953 448 92 ALA CB C 18.908 0.10 1 954 448 92 ALA N N 116.723 0.10 1 955 449 93 CYS H H 7.454 0.020 1 956 449 93 CYS HA H 4.752 0.020 1 957 449 93 CYS HB2 H 3.097 0.001 2 958 449 93 CYS HB3 H 3.514 0.001 2 959 449 93 CYS C C 173.782 0.10 1 960 449 93 CYS CA C 55.786 0.10 1 961 449 93 CYS CB C 42.838 0.10 1 962 449 93 CYS N N 117.982 0.10 1 963 450 94 SER H H 8.160 0.020 1 964 450 94 SER HA H 4.311 0.020 1 965 450 94 SER HB2 H 3.908 0.020 1 966 450 94 SER HB3 H 3.908 0.020 1 967 450 94 SER CA C 60.318 0.10 1 968 450 94 SER CB C 65.150 0.10 1 969 450 94 SER N N 123.341 0.10 1 stop_ save_