data_18592 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; MRH domain of the Glucosidase II beta subunit from S. pombe ; _BMRB_accession_number 18592 _BMRB_flat_file_name bmr18592.str _Entry_type original _Submission_date 2012-07-12 _Accession_date 2012-07-12 _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 Dahms N. M. . 2 Olson L. J. . 3 Peterson F. C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 523 "13C chemical shifts" 361 "15N chemical shifts" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-07-10 update BMRB 'update entry citation' 2013-04-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of the Lectin Mannose 6-Phosphate Receptor Homology (MRH) Domain of Glucosidase II, an Enzyme That Regulates Glycoprotein Folding Quality Control in the Endoplasmic Reticulum.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23609449 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Olson Linda J. . 2 Orsi Ramiro . . 3 Alculumbre Solana G. . 4 Peterson Francis C. . 5 Stigliano Ivan D. . 6 Parodi Armando J. . 7 Dahms Cecilia . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 288 _Journal_issue 23 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 16460 _Page_last 16475 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MRH domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'MRH domain' $MRH_domain 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_MRH_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MRH_domain _Molecular_mass 10544.053 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; YRAIKGMETKREIGGYTYKV VFYENVFQDSILLGNFASQE GNVLKYENGQSCWNGPHRSA IVTVECGVENEIVSVLEAQK CEYLIKMKSPAACS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . TYR 2 . 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 TRP 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 2015-08-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LVX "Mrh Domain Of The Glucosidase Ii Beta Subunit From S. Pombe" 100.00 94 100.00 100.00 1.19e-61 PDB 4XQM "Crystal Structure Of The Mrh Domain Of Glucosidase Ii Beta Bound To Mannose" 100.00 94 100.00 100.00 1.19e-61 DBJ BAA13906 "unnamed protein product [Schizosaccharomyces pombe]" 100.00 515 100.00 100.00 3.32e-58 EMBL CAB58410 "glucosidase II Gtb1 (predicted) [Schizosaccharomyces pombe]" 100.00 506 100.00 100.00 2.62e-58 REF NP_588052 "glucosidase II Gtb1 (predicted) [Schizosaccharomyces pombe 972h-]" 100.00 506 100.00 100.00 2.62e-58 SP Q9USH8 "RecName: Full=Glucosidase 2 subunit beta; AltName: Full=Alpha-glucosidase 2 subunit beta; Flags: Precursor" 100.00 506 100.00 100.00 2.62e-58 stop_ 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 $MRH_domain 'fission yeast' 4896 Eukaryota Fungi Schizosaccharomyces pombe 'Glucosidase II-beta' 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 $MRH_domain 'recombinant technology' . Escherichia coli BL21[pREP4] pQE30-SUMO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.0 mM MRH(357-450) U-15N/13C, 10 mM imidazole, 150 mM sodium chloride' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MRH_domain 10 mM '[U-100% 2H]' 'sodium chloride' 150 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_Xplor-NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.9.3 loop_ _Vendor _Address _Electronic_address SCHWIETERS,C.D.,KUSZEWSKI,J.J.,TJANDRA,N.,CLORE,G.M. . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TopSpin _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_nmrPipe _Saveframe_category software _Name NMRPipe _Version 2009 loop_ _Vendor _Address _Electronic_address 'Delagio,F. et al.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Eccles, C., Guntert, P., Billeter, M., Wuthrich, K.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_GARANT _Saveframe_category software _Name GARANT _Version 2.1 loop_ _Vendor _Address _Electronic_address 'C. Bartels' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Cyana _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task 'structural calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_(AROMATIC)_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D_13C-separated_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' 150 . mM 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_15N-separated_NOESY 3D_13C-separated_NOESY '3D_13C-separated_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 'MRH domain' _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 0.02 1 2 359 3 ALA HB H 1.184 0.02 . 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 0.02 1 6 360 4 ILE HB H 1.977 0.02 1 7 360 4 ILE HG12 H 1.618 0.02 2 8 360 4 ILE HG13 H 1.155 0.02 2 9 360 4 ILE HG2 H 0.835 0.02 . 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 8.544 0.02 1 15 362 6 GLY HA2 H 4.430 0.02 2 16 362 6 GLY HA3 H 3.603 0.02 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 113.869 0.10 1 20 363 7 MET H H 8.067 0.02 1 21 363 7 MET HE H 2.116 0.02 . 22 363 7 MET CE C 17.613 0.10 1 23 363 7 MET N N 121.123 0.10 1 24 364 8 GLU C C 175.822 0.10 1 25 365 9 THR H H 8.553 0.02 1 26 365 9 THR HA H 4.575 0.02 1 27 365 9 THR HB H 3.572 0.02 1 28 365 9 THR HG2 H 1.119 0.02 . 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 121.843 0.10 1 34 366 10 LYS H H 8.892 0.02 1 35 366 10 LYS HA H 5.860 0.02 1 36 366 10 LYS HB2 H 1.639 0.02 2 37 366 10 LYS HB3 H 1.639 0.02 2 38 366 10 LYS HG2 H 1.312 0.02 2 39 366 10 LYS HG3 H 1.312 0.02 2 40 366 10 LYS HD2 H 1.575 0.02 2 41 366 10 LYS HD3 H 1.575 0.02 2 42 366 10 LYS HE2 H 2.891 0.02 2 43 366 10 LYS HE3 H 2.891 0.02 2 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 125.360 0.10 1 51 367 11 ARG H H 8.819 0.02 1 52 367 11 ARG HA H 4.470 0.02 1 53 367 11 ARG HB2 H 1.590 0.02 2 54 367 11 ARG HB3 H 2.280 0.02 2 55 367 11 ARG HG2 H 1.859 0.02 2 56 367 11 ARG HG3 H 1.751 0.02 2 57 367 11 ARG HD2 H 3.592 0.02 2 58 367 11 ARG HD3 H 3.115 0.02 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 0.10 1 62 367 11 ARG CG C 28.272 0.10 1 63 367 11 ARG CD C 44.520 0.10 1 64 367 11 ARG N N 121.339 0.10 1 65 368 12 GLU H H 8.901 0.02 1 66 368 12 GLU HA H 5.389 0.02 1 67 368 12 GLU HB2 H 2.060 0.02 2 68 368 12 GLU HB3 H 1.991 0.02 2 69 368 12 GLU HG2 H 2.346 0.02 2 70 368 12 GLU HG3 H 2.249 0.02 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 129.220 0.10 1 76 369 13 ILE H H 9.358 0.02 1 77 369 13 ILE HA H 4.444 0.02 1 78 369 13 ILE HB H 1.959 0.02 1 79 369 13 ILE HG12 H 1.107 0.02 2 80 369 13 ILE HG13 H 1.599 0.02 2 81 369 13 ILE HG2 H 1.057 0.02 . 82 369 13 ILE HD1 H 0.753 0.02 . 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 128.110 0.10 1 90 370 14 GLY H H 9.224 0.02 1 91 370 14 GLY HA2 H 4.086 0.02 2 92 370 14 GLY HA3 H 4.007 0.02 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 116.865 0.10 1 96 371 15 GLY H H 8.820 0.02 1 97 371 15 GLY HA2 H 3.990 0.02 2 98 371 15 GLY HA3 H 3.490 0.02 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 105.803 0.10 1 102 372 16 TYR H H 7.620 0.02 1 103 372 16 TYR HA H 4.893 0.02 1 104 372 16 TYR HB2 H 2.261 0.02 2 105 372 16 TYR HB3 H 2.556 0.02 2 106 372 16 TYR HD1 H 7.212 0.02 3 107 372 16 TYR HD2 H 7.212 0.02 3 108 372 16 TYR HE1 H 6.820 0.02 3 109 372 16 TYR HE2 H 6.820 0.02 3 110 372 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 3 114 372 16 TYR CE2 C 118.584 0.10 3 115 372 16 TYR N N 118.900 0.10 1 116 373 17 THR H H 9.251 0.02 1 117 373 17 THR HA H 4.563 0.02 1 118 373 17 THR HB H 4.127 0.02 1 119 373 17 THR HG2 H 0.982 0.02 . 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 118.386 0.10 1 125 374 18 TYR H H 9.147 0.02 1 126 374 18 TYR HA H 5.183 0.02 1 127 374 18 TYR HB2 H 2.876 0.02 2 128 374 18 TYR HB3 H 2.579 0.02 2 129 374 18 TYR HD1 H 6.971 0.02 3 130 374 18 TYR HD2 H 6.971 0.02 3 131 374 18 TYR HE1 H 6.647 0.02 3 132 374 18 TYR HE2 H 6.647 0.02 3 133 374 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 CD1 C 133.022 0.10 3 137 374 18 TYR CE1 C 118.325 0.10 3 138 374 18 TYR N N 130.688 0.10 1 139 375 19 LYS H H 8.770 0.02 1 140 375 19 LYS HA H 5.198 0.02 1 141 375 19 LYS HB2 H 1.815 0.02 2 142 375 19 LYS HB3 H 1.568 0.02 2 143 375 19 LYS HG2 H 1.269 0.02 2 144 375 19 LYS HG3 H 1.119 0.02 2 145 375 19 LYS HD2 H 1.465 0.02 2 146 375 19 LYS HD3 H 1.465 0.02 2 147 375 19 LYS HE2 H 2.669 0.02 2 148 375 19 LYS HE3 H 2.669 0.02 2 149 375 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 121.873 0.10 1 156 376 20 VAL H H 9.112 0.02 1 157 376 20 VAL HA H 4.186 0.02 1 158 376 20 VAL HB H 1.736 0.02 1 159 376 20 VAL HG1 H 0.833 0.02 . 160 376 20 VAL HG2 H 0.566 0.02 . 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 20.574 0.10 2 165 376 20 VAL CG2 C 20.203 0.10 2 166 376 20 VAL N N 126.382 0.10 1 167 377 21 VAL H H 8.760 0.02 1 168 377 21 VAL HA H 4.886 0.02 1 169 377 21 VAL HB H 2.508 0.02 1 170 377 21 VAL HG1 H 0.936 0.02 . 171 377 21 VAL HG2 H 1.041 0.02 . 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 2 176 377 21 VAL CG2 C 20.844 0.10 2 177 377 21 VAL N N 127.639 0.10 1 178 378 22 PHE H H 9.041 0.02 1 179 378 22 PHE HA H 3.900 0.02 1 180 378 22 PHE HB2 H 3.331 0.02 2 181 378 22 PHE HB3 H 2.598 0.02 2 182 378 22 PHE HD1 H 7.087 0.02 3 183 378 22 PHE HD2 H 7.087 0.02 3 184 378 22 PHE HE1 H 7.059 0.02 3 185 378 22 PHE HE2 H 7.059 0.02 3 186 378 22 PHE CA C 60.318 0.10 1 187 378 22 PHE CB C 37.821 0.10 1 188 378 22 PHE CD1 C 133.862 0.10 3 189 378 22 PHE CE1 C 130.496 0.10 3 190 378 22 PHE N N 131.751 0.10 1 191 379 23 TYR H H 6.434 0.02 1 192 379 23 TYR HA H 2.964 0.02 1 193 379 23 TYR HB2 H 2.998 0.02 2 194 379 23 TYR HB3 H 2.998 0.02 2 195 379 23 TYR HD1 H 5.832 0.02 3 196 379 23 TYR HD2 H 5.832 0.02 3 197 379 23 TYR HE1 H 6.667 0.02 3 198 379 23 TYR HE2 H 6.667 0.02 3 199 379 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 CD2 C 131.791 0.10 3 203 379 23 TYR CE2 C 118.325 0.10 3 204 379 23 TYR N N 111.703 0.10 1 205 380 24 GLU H H 7.847 0.02 1 206 380 24 GLU HA H 5.070 0.02 1 207 380 24 GLU HB2 H 1.713 0.02 2 208 380 24 GLU HB3 H 2.176 0.02 2 209 380 24 GLU HG2 H 2.317 0.02 2 210 380 24 GLU HG3 H 2.275 0.02 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 115.558 0.10 1 216 381 25 ASN H H 7.955 0.02 1 217 381 25 ASN HA H 5.729 0.02 1 218 381 25 ASN HB2 H 2.401 0.02 2 219 381 25 ASN HB3 H 3.376 0.02 2 220 381 25 ASN HD21 H 7.842 0.02 2 221 381 25 ASN HD22 H 6.938 0.02 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 120.442 0.10 1 226 381 25 ASN ND2 N 114.273 0.10 1 227 382 26 VAL H H 7.338 0.02 1 228 382 26 VAL HA H 4.890 0.02 1 229 382 26 VAL HB H 1.044 0.02 1 230 382 26 VAL HG1 H 0.577 0.02 . 231 382 26 VAL HG2 H -0.165 0.02 . 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 2 236 382 26 VAL CG2 C 20.826 0.10 2 237 382 26 VAL N N 115.815 0.10 1 238 383 27 PHE H H 9.180 0.02 1 239 383 27 PHE HA H 5.316 0.02 1 240 383 27 PHE HB2 H 2.692 0.02 2 241 383 27 PHE HB3 H 3.166 0.02 2 242 383 27 PHE HD1 H 6.869 0.02 3 243 383 27 PHE HD2 H 6.869 0.02 3 244 383 27 PHE HE1 H 7.256 0.02 3 245 383 27 PHE HE2 H 7.256 0.02 3 246 383 27 PHE HZ H 7.301 0.02 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 CD1 C 131.791 0.10 3 251 383 27 PHE CE1 C 131.791 0.10 3 252 383 27 PHE CZ C 130.496 0.10 1 253 383 27 PHE N N 124.554 0.10 1 254 384 28 GLN H H 8.828 0.02 1 255 384 28 GLN HA H 4.023 0.02 1 256 384 28 GLN HB2 H 1.874 0.02 2 257 384 28 GLN HB3 H 1.232 0.02 2 258 384 28 GLN HG2 H 1.240 0.02 2 259 384 28 GLN HG3 H 1.016 0.02 2 260 384 28 GLN HE21 H 6.370 0.02 2 261 384 28 GLN HE22 H 6.370 0.02 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 0.10 1 266 384 28 GLN N N 121.984 0.10 1 267 384 28 GLN NE2 N 111.189 0.10 1 268 385 29 ASP H H 9.528 0.02 1 269 385 29 ASP HA H 4.178 0.02 1 270 385 29 ASP HB2 H 3.237 0.02 2 271 385 29 ASP HB3 H 2.882 0.02 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 127.382 0.10 1 276 386 30 SER H H 8.193 0.02 1 277 386 30 SER HA H 4.606 0.02 1 278 386 30 SER HB2 H 4.013 0.02 2 279 386 30 SER HB3 H 4.013 0.02 2 280 386 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 118.900 0.10 1 284 387 31 ILE H H 8.929 0.02 1 285 387 31 ILE HA H 4.063 0.02 1 286 387 31 ILE HB H 2.225 0.02 1 287 387 31 ILE HG12 H 1.689 0.02 2 288 387 31 ILE HG13 H 1.172 0.02 2 289 387 31 ILE HG2 H 0.619 0.02 . 290 387 31 ILE HD1 H 0.852 0.02 . 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 125.325 0.10 1 298 388 32 LEU H H 8.487 0.02 1 299 388 32 LEU HA H 3.715 0.02 1 300 388 32 LEU HB2 H 1.473 0.02 2 301 388 32 LEU HB3 H 1.882 0.02 2 302 388 32 LEU HG H 0.960 0.02 1 303 388 32 LEU HD1 H 0.490 0.02 . 304 388 32 LEU HD2 H 0.490 0.02 . 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 2 310 388 32 LEU N N 129.952 0.10 1 311 389 33 LEU H H 9.143 0.02 1 312 389 33 LEU HA H 4.161 0.02 1 313 389 33 LEU HB2 H 1.100 0.02 2 314 389 33 LEU HB3 H 1.100 0.02 2 315 389 33 LEU HG H 1.274 0.02 1 316 389 33 LEU HD1 H 0.276 0.02 . 317 389 33 LEU HD2 H 0.276 0.02 . 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 2 323 389 33 LEU N N 128.667 0.10 1 324 390 34 GLY H H 6.327 0.02 1 325 390 34 GLY HA2 H 3.161 0.02 2 326 390 34 GLY HA3 H 3.774 0.02 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 96.301 0.10 1 330 391 35 ASN H H 9.271 0.02 1 331 391 35 ASN HA H 5.819 0.02 1 332 391 35 ASN HB2 H 2.951 0.02 2 333 391 35 ASN HB3 H 2.794 0.02 2 334 391 35 ASN HD21 H 7.578 0.02 2 335 391 35 ASN HD22 H 6.814 0.02 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 119.928 0.10 1 340 391 35 ASN ND2 N 112.735 0.10 1 341 392 36 PHE H H 8.662 0.02 1 342 392 36 PHE HA H 3.187 0.02 1 343 392 36 PHE HB2 H 2.431 0.02 2 344 392 36 PHE HB3 H 2.619 0.02 2 345 392 36 PHE HD1 H 7.085 0.02 3 346 392 36 PHE HD2 H 7.085 0.02 3 347 392 36 PHE HE1 H 7.081 0.02 3 348 392 36 PHE HE2 H 7.081 0.02 3 349 392 36 PHE HZ H 7.036 0.02 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 3 353 392 36 PHE CE2 C 133.862 0.10 3 354 392 36 PHE CZ C 130.237 0.10 1 355 392 36 PHE N N 124.297 0.10 1 356 393 37 ALA H H 8.500 0.02 1 357 393 37 ALA HA H 4.312 0.02 1 358 393 37 ALA HB H 1.060 0.02 . 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 129.952 0.10 1 363 394 38 SER H H 6.747 0.02 1 364 394 38 SER HA H 4.256 0.02 1 365 394 38 SER HB2 H 3.763 0.02 2 366 394 38 SER HB3 H 3.763 0.02 2 367 394 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 108.361 0.10 1 371 395 39 GLN H H 8.717 0.02 1 372 395 39 GLN HA H 4.644 0.02 1 373 395 39 GLN HB2 H 2.034 0.02 2 374 395 39 GLN HB3 H 1.906 0.02 2 375 395 39 GLN HG2 H 2.198 0.02 2 376 395 39 GLN HG3 H 2.198 0.02 2 377 395 39 GLN HE21 H 7.046 0.02 2 378 395 39 GLN HE22 H 6.420 0.02 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 121.213 0.10 1 383 395 39 GLN NE2 N 111.703 0.10 1 384 396 40 GLU H H 8.820 0.02 1 385 396 40 GLU HA H 4.422 0.02 1 386 396 40 GLU HB2 H 2.654 0.02 2 387 396 40 GLU HB3 H 2.433 0.02 2 388 396 40 GLU HG2 H 2.178 0.02 2 389 396 40 GLU HG3 H 2.231 0.02 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 128.153 0.10 1 394 397 41 GLY H H 8.894 0.02 1 395 397 41 GLY HA2 H 3.763 0.02 2 396 397 41 GLY HA3 H 4.069 0.02 2 397 397 41 GLY C C 174.332 0.10 1 398 397 41 GLY CA C 48.017 0.10 1 399 398 42 ASN H H 8.879 0.02 1 400 398 42 ASN HA H 4.915 0.02 1 401 398 42 ASN HB2 H 3.338 0.02 2 402 398 42 ASN HB3 H 3.338 0.02 2 403 398 42 ASN HD21 H 7.025 0.02 2 404 398 42 ASN HD22 H 7.482 0.02 2 405 398 42 ASN C C 172.835 0.10 1 406 398 42 ASN CA C 53.176 0.10 1 407 398 42 ASN CB C 38.306 0.10 1 408 398 42 ASN N N 127.382 0.10 1 409 398 42 ASN ND2 N 112.352 0.10 1 410 399 43 VAL H H 7.931 0.02 1 411 399 43 VAL HA H 4.924 0.02 1 412 399 43 VAL HB H 2.327 0.02 1 413 399 43 VAL HG1 H 1.036 0.02 . 414 399 43 VAL HG2 H 0.817 0.02 . 415 399 43 VAL C C 175.691 0.10 1 416 399 43 VAL CA C 62.260 0.10 1 417 399 43 VAL CB C 33.383 0.10 1 418 399 43 VAL CG1 C 22.155 0.10 2 419 399 43 VAL CG2 C 22.145 0.10 2 420 399 43 VAL N N 118.900 0.10 1 421 400 44 LEU H H 9.842 0.02 1 422 400 44 LEU HA H 5.022 0.02 1 423 400 44 LEU HB2 H 2.000 0.02 2 424 400 44 LEU HB3 H 1.651 0.02 2 425 400 44 LEU HG H 1.656 0.02 1 426 400 44 LEU HD1 H 0.755 0.02 . 427 400 44 LEU HD2 H 0.477 0.02 . 428 400 44 LEU C C 174.866 0.10 1 429 400 44 LEU CA C 55.301 0.10 1 430 400 44 LEU CB C 45.099 0.10 1 431 400 44 LEU CG C 30.214 0.10 1 432 400 44 LEU CD1 C 25.035 0.10 2 433 400 44 LEU CD2 C 26.006 0.10 2 434 400 44 LEU N N 129.952 0.10 1 435 401 45 LYS H H 9.184 0.02 1 436 401 45 LYS HA H 4.907 0.02 1 437 401 45 LYS HB2 H 1.829 0.02 2 438 401 45 LYS HB3 H 1.700 0.02 2 439 401 45 LYS HG2 H 1.361 0.02 2 440 401 45 LYS HG3 H 1.254 0.02 2 441 401 45 LYS HD2 H 1.577 0.02 2 442 401 45 LYS HD3 H 1.577 0.02 2 443 401 45 LYS HE2 H 2.964 0.02 2 444 401 45 LYS HE3 H 2.820 0.02 2 445 401 45 LYS C C 174.790 0.10 1 446 401 45 LYS CA C 56.670 0.10 1 447 401 45 LYS CB C 33.451 0.10 1 448 401 45 LYS CG C 26.329 0.10 1 449 401 45 LYS CD C 29.566 0.10 1 450 401 45 LYS CE C 42.514 0.10 1 451 401 45 LYS N N 123.012 0.10 1 452 402 46 TYR H H 9.357 0.02 1 453 402 46 TYR HA H 4.852 0.02 1 454 402 46 TYR HB2 H 3.167 0.02 2 455 402 46 TYR HB3 H 2.115 0.02 2 456 402 46 TYR HD1 H 7.077 0.02 3 457 402 46 TYR HD2 H 7.077 0.02 3 458 402 46 TYR HE1 H 6.607 0.02 3 459 402 46 TYR HE2 H 6.607 0.02 3 460 402 46 TYR C C 175.264 0.10 1 461 402 46 TYR CA C 56.439 0.10 1 462 402 46 TYR CB C 38.954 0.10 1 463 402 46 TYR CD2 C 134.121 0.10 3 464 402 46 TYR CE2 C 118.325 0.10 3 465 402 46 TYR N N 124.554 0.10 1 466 403 47 GLU H H 8.892 0.02 1 467 403 47 GLU HA H 4.969 0.02 1 468 403 47 GLU HB2 H 2.089 0.02 2 469 403 47 GLU HB3 H 1.813 0.02 2 470 403 47 GLU HG2 H 2.156 0.02 2 471 403 47 GLU HG3 H 1.984 0.02 2 472 403 47 GLU C C 175.981 0.10 1 473 403 47 GLU CA C 54.957 0.10 1 474 403 47 GLU CB C 35.114 0.10 1 475 403 47 GLU CG C 36.364 0.10 1 476 403 47 GLU N N 120.442 0.10 1 477 404 48 ASN H H 9.778 0.02 1 478 404 48 ASN HA H 4.048 0.02 1 479 404 48 ASN HB2 H 2.902 0.02 2 480 404 48 ASN HB3 H 2.970 0.02 2 481 404 48 ASN HD21 H 7.499 0.02 2 482 404 48 ASN HD22 H 6.836 0.02 2 483 404 48 ASN C C 175.416 0.10 1 484 404 48 ASN CA C 55.073 0.10 1 485 404 48 ASN CB C 36.965 0.10 1 486 404 48 ASN N N 116.586 0.10 1 487 404 48 ASN ND2 N 114.041 0.10 1 488 405 49 GLY H H 8.673 0.02 1 489 405 49 GLY HA2 H 3.725 0.02 2 490 405 49 GLY HA3 H 3.274 0.02 2 491 405 49 GLY C C 172.713 0.10 1 492 405 49 GLY CA C 44.107 0.10 1 493 405 49 GLY N N 104.249 0.10 1 494 406 50 GLN H H 8.328 0.02 1 495 406 50 GLN HA H 4.339 0.02 1 496 406 50 GLN HB2 H 2.047 0.02 2 497 406 50 GLN HB3 H 2.317 0.02 2 498 406 50 GLN HG2 H 2.671 0.02 2 499 406 50 GLN HG3 H 2.608 0.02 2 500 406 50 GLN HE21 H 7.020 0.02 2 501 406 50 GLN HE22 H 7.716 0.02 2 502 406 50 GLN C C 178.227 0.10 1 503 406 50 GLN CA C 57.489 0.10 1 504 406 50 GLN CB C 29.890 0.10 1 505 406 50 GLN CG C 35.069 0.10 1 506 406 50 GLN N N 117.990 0.10 1 507 406 50 GLN NE2 N 112.679 0.10 1 508 407 51 SER H H 8.928 0.02 1 509 407 51 SER HA H 4.307 0.02 1 510 407 51 SER HB2 H 3.901 0.02 2 511 407 51 SER HB3 H 3.901 0.02 2 512 407 51 SER C C 174.775 0.10 1 513 407 51 SER CA C 60.965 0.10 1 514 407 51 SER CB C 63.555 0.10 1 515 407 51 SER N N 122.241 0.10 1 516 408 52 CYS H H 8.477 0.02 . 517 408 52 CYS HA H 4.743 0.02 . 518 408 52 CYS HB2 H 3.309 0.02 . 519 408 52 CYS HB3 H 3.246 0.02 . 520 408 52 CYS C C 178.776 0.10 . 521 408 52 CYS CA C 55.139 0.10 . 522 408 52 CYS CB C 44.133 0.10 . 523 408 52 CYS N N 123.030 0.10 . 524 409 53 TRP H H 8.483 0.02 1 525 409 53 TRP HA H 4.369 0.02 1 526 409 53 TRP HB2 H 3.384 0.02 2 527 409 53 TRP HB3 H 3.237 0.02 2 528 409 53 TRP HD1 H 7.315 0.02 1 529 409 53 TRP HE1 H 10.177 0.02 1 530 409 53 TRP HE3 H 7.603 0.02 1 531 409 53 TRP HZ2 H 7.493 0.02 1 532 409 53 TRP HZ3 H 7.152 0.02 1 533 409 53 TRP C C 176.684 0.10 1 534 409 53 TRP CA C 59.671 0.10 1 535 409 53 TRP CB C 28.272 0.10 1 536 409 53 TRP CD1 C 127.433 0.10 1 537 409 53 TRP CE3 C 121.129 0.10 1 538 409 53 TRP CZ2 C 114.879 0.10 1 539 409 53 TRP CZ3 C 121.950 0.10 1 540 409 53 TRP N N 129.952 0.10 1 541 409 53 TRP NE1 N 129.964 0.10 1 542 410 54 ASN H H 8.130 0.02 1 543 410 54 ASN HA H 4.261 0.02 1 544 410 54 ASN HB2 H 2.327 0.02 2 545 410 54 ASN HB3 H 2.068 0.02 2 546 410 54 ASN HD21 H 7.031 0.02 2 547 410 54 ASN HD22 H 6.511 0.02 2 548 410 54 ASN C C 174.668 0.10 1 549 410 54 ASN CA C 53.197 0.10 1 550 410 54 ASN CB C 37.335 0.10 1 551 410 54 ASN N N 120.956 0.10 1 552 410 54 ASN ND2 N 111.055 0.10 1 553 411 55 GLY H H 7.478 0.02 1 554 411 55 GLY HA2 H 4.250 0.02 2 555 411 55 GLY HA3 H 3.866 0.02 2 556 411 55 GLY CA C 45.428 0.10 1 557 411 55 GLY N N 106.806 0.10 1 558 412 56 PRO HA H 4.583 0.02 1 559 412 56 PRO HB2 H 2.017 0.02 2 560 412 56 PRO HB3 H 2.250 0.02 2 561 412 56 PRO HG2 H 1.849 0.02 2 562 412 56 PRO HG3 H 2.060 0.02 2 563 412 56 PRO HD2 H 3.462 0.02 2 564 412 56 PRO HD3 H 3.462 0.02 2 565 412 56 PRO C C 176.562 0.10 1 566 412 56 PRO CA C 63.231 0.10 1 567 412 56 PRO CB C 32.803 0.10 1 568 412 56 PRO CG C 26.977 0.10 1 569 412 56 PRO CD C 49.960 0.10 1 570 413 57 HIS H H 8.154 0.02 1 571 413 57 HIS HA H 4.302 0.02 1 572 413 57 HIS HB2 H 3.118 0.02 2 573 413 57 HIS HB3 H 3.401 0.02 2 574 413 57 HIS HD2 H 7.313 0.02 1 575 413 57 HIS HE1 H 8.185 0.02 1 576 413 57 HIS C C 175.997 0.10 1 577 413 57 HIS CA C 57.728 0.10 1 578 413 57 HIS CB C 30.266 0.10 1 579 413 57 HIS CD2 C 122.727 0.10 1 580 413 57 HIS CE1 C 138.005 0.10 1 581 413 57 HIS N N 115.245 0.10 1 582 414 58 ARG H H 7.210 0.02 1 583 414 58 ARG HA H 5.028 0.02 1 584 414 58 ARG HB2 H 1.639 0.02 2 585 414 58 ARG HB3 H 2.233 0.02 2 586 414 58 ARG HG2 H 2.093 0.02 2 587 414 58 ARG HG3 H 2.425 0.02 2 588 414 58 ARG HD2 H 3.104 0.02 2 589 414 58 ARG HD3 H 3.104 0.02 2 590 414 58 ARG C C 173.981 0.10 1 591 414 58 ARG CA C 57.081 0.10 1 592 414 58 ARG CB C 33.451 0.10 1 593 414 58 ARG CG C 32.156 0.10 1 594 414 58 ARG CD C 45.104 0.10 1 595 414 58 ARG N N 122.464 0.10 1 596 415 59 SER H H 8.294 0.02 1 597 415 59 SER HA H 5.067 0.02 1 598 415 59 SER HB2 H 4.217 0.02 2 599 415 59 SER HB3 H 4.217 0.02 2 600 415 59 SER C C 173.522 0.10 1 601 415 59 SER CA C 58.052 0.10 1 602 415 59 SER CB C 66.445 0.10 1 603 415 59 SER N N 111.340 0.10 1 604 416 60 ALA H H 8.870 0.02 1 605 416 60 ALA HA H 5.700 0.02 1 606 416 60 ALA HB H 1.003 0.02 . 607 416 60 ALA CA C 50.931 0.10 1 608 416 60 ALA CB C 21.821 0.10 1 609 416 60 ALA N N 118.978 0.10 1 610 417 61 ILE H H 9.049 0.02 1 611 417 61 ILE HA H 4.358 0.02 1 612 417 61 ILE HB H 1.954 0.02 1 613 417 61 ILE HG12 H 1.309 0.02 2 614 417 61 ILE HG13 H 1.058 0.02 2 615 417 61 ILE HG2 H 0.842 0.02 . 616 417 61 ILE HD1 H 0.481 0.02 . 617 417 61 ILE CA C 60.965 0.10 1 618 417 61 ILE CB C 38.954 0.10 1 619 417 61 ILE CG1 C 26.977 0.10 1 620 417 61 ILE CG2 C 17.613 0.10 1 621 417 61 ILE CD1 C 13.081 0.10 1 622 417 61 ILE N N 124.239 0.10 1 623 418 62 VAL H H 9.668 0.02 1 624 418 62 VAL HA H 5.224 0.02 1 625 418 62 VAL HB H 2.474 0.02 1 626 418 62 VAL HG1 H 0.826 0.02 . 627 418 62 VAL HG2 H 0.875 0.02 . 628 418 62 VAL C C 175.050 0.10 1 629 418 62 VAL CA C 60.965 0.10 1 630 418 62 VAL CB C 33.775 0.10 1 631 418 62 VAL CG1 C 21.821 0.10 2 632 418 62 VAL CG2 C 21.821 0.10 2 633 418 62 VAL N N 131.330 0.10 1 634 419 63 THR H H 9.116 0.02 1 635 419 63 THR HA H 4.999 0.02 1 636 419 63 THR HB H 4.079 0.02 1 637 419 63 THR HG2 H 1.180 0.02 . 638 419 63 THR C C 173.889 0.10 1 639 419 63 THR CA C 62.260 0.10 1 640 419 63 THR CB C 70.005 0.10 1 641 419 63 THR CG2 C 18.908 0.10 1 642 419 63 THR N N 124.297 0.10 1 643 420 64 VAL H H 8.700 0.02 1 644 420 64 VAL HA H 4.608 0.02 1 645 420 64 VAL HB H 2.061 0.02 1 646 420 64 VAL HG1 H 0.904 0.02 . 647 420 64 VAL HG2 H 0.828 0.02 . 648 420 64 VAL C C 174.836 0.10 1 649 420 64 VAL CA C 61.289 0.10 1 650 420 64 VAL CB C 33.127 0.10 1 651 420 64 VAL CG1 C 22.145 0.10 2 652 420 64 VAL CG2 C 23.740 0.10 2 653 420 64 VAL N N 126.353 0.10 1 654 421 65 GLU H H 8.647 0.02 1 655 421 65 GLU HA H 4.787 0.02 1 656 421 65 GLU HB2 H 2.131 0.02 2 657 421 65 GLU HB3 H 1.955 0.02 2 658 421 65 GLU HG2 H 2.301 0.02 2 659 421 65 GLU HG3 H 2.224 0.02 2 660 421 65 GLU C C 175.157 0.10 1 661 421 65 GLU CA C 54.168 0.10 1 662 421 65 GLU CB C 33.451 0.10 1 663 421 65 GLU CG C 37.012 0.10 1 664 421 65 GLU N N 125.325 0.10 1 665 422 66 CYS H H 8.836 0.02 . 666 422 66 CYS HA H 4.508 0.02 . 667 422 66 CYS HB2 H 2.746 0.02 . 668 422 66 CYS HB3 H 3.170 0.02 . 669 422 66 CYS C C 174.637 0.10 . 670 422 66 CYS CA C 57.084 0.10 . 671 422 66 CYS CB C 39.228 0.10 . 672 422 66 CYS N N 119.671 0.10 . 673 423 67 GLY H H 7.189 0.02 1 674 423 67 GLY HA2 H 4.480 0.02 2 675 423 67 GLY HA3 H 3.790 0.02 2 676 423 67 GLY C C 171.797 0.10 1 677 423 67 GLY CA C 45.074 0.10 1 678 423 67 GLY N N 114.787 0.10 1 679 424 68 VAL H H 8.357 0.02 1 680 424 68 VAL HA H 4.009 0.02 1 681 424 68 VAL HB H 2.164 0.02 1 682 424 68 VAL HG1 H 1.014 0.02 . 683 424 68 VAL HG2 H 1.014 0.02 . 684 424 68 VAL C C 175.829 0.10 1 685 424 68 VAL CA C 64.257 0.10 1 686 424 68 VAL CB C 32.480 0.10 1 687 424 68 VAL CG1 C 21.174 0.10 2 688 424 68 VAL N N 115.301 0.10 1 689 425 69 GLU H H 7.551 0.02 1 690 425 69 GLU HA H 4.572 0.02 1 691 425 69 GLU HB2 H 1.996 0.02 2 692 425 69 GLU HB3 H 1.895 0.02 2 693 425 69 GLU HG2 H 2.215 0.02 2 694 425 69 GLU HG3 H 2.175 0.02 2 695 425 69 GLU C C 175.264 0.10 1 696 425 69 GLU CA C 54.168 0.10 1 697 425 69 GLU CB C 33.775 0.10 1 698 425 69 GLU CG C 36.040 0.10 1 699 425 69 GLU N N 116.329 0.10 1 700 426 70 ASN H H 8.869 0.02 1 701 426 70 ASN HA H 5.661 0.02 1 702 426 70 ASN HB2 H 2.892 0.02 2 703 426 70 ASN HB3 H 2.833 0.02 2 704 426 70 ASN HD21 H 7.785 0.02 2 705 426 70 ASN HD22 H 6.686 0.02 2 706 426 70 ASN C C 176.165 0.10 1 707 426 70 ASN CA C 53.593 0.10 1 708 426 70 ASN CB C 38.542 0.10 1 709 426 70 ASN N N 121.727 0.10 1 710 426 70 ASN ND2 N 112.307 0.10 1 711 427 71 GLU H H 8.873 0.02 1 712 427 71 GLU HA H 4.748 0.02 1 713 427 71 GLU HB2 H 1.882 0.02 2 714 427 71 GLU HB3 H 1.882 0.02 2 715 427 71 GLU HG2 H 2.112 0.02 2 716 427 71 GLU HG3 H 1.950 0.02 2 717 427 71 GLU C C 175.706 0.10 1 718 427 71 GLU CA C 55.642 0.10 1 719 427 71 GLU CB C 34.673 0.10 1 720 427 71 GLU CG C 36.168 0.10 1 721 427 71 GLU N N 123.526 0.10 1 722 428 72 ILE H H 9.057 0.02 1 723 428 72 ILE HA H 4.165 0.02 1 724 428 72 ILE HB H 1.662 0.02 1 725 428 72 ILE HG12 H 1.616 0.02 2 726 428 72 ILE HG13 H 0.754 0.02 2 727 428 72 ILE HG2 H 0.638 0.02 . 728 428 72 ILE HD1 H 0.754 0.02 . 729 428 72 ILE C C 174.698 0.10 1 730 428 72 ILE CA C 62.584 0.10 1 731 428 72 ILE CB C 38.650 0.10 1 732 428 72 ILE CG1 C 28.595 0.10 1 733 428 72 ILE CG2 C 17.937 0.10 1 734 428 72 ILE CD1 C 14.053 0.10 1 735 428 72 ILE N N 126.096 0.10 1 736 429 73 VAL H H 9.251 0.02 1 737 429 73 VAL HA H 3.943 0.02 1 738 429 73 VAL HB H 1.821 0.02 1 739 429 73 VAL HG1 H 0.925 0.02 . 740 429 73 VAL HG2 H 0.883 0.02 . 741 429 73 VAL C C 176.134 0.10 1 742 429 73 VAL CA C 64.484 0.10 1 743 429 73 VAL CB C 33.160 0.10 1 744 429 73 VAL CG1 C 21.208 0.10 2 745 429 73 VAL CG2 C 21.174 0.10 2 746 429 73 VAL N N 128.410 0.10 1 747 430 74 SER H H 7.595 0.02 1 748 430 74 SER HA H 4.593 0.02 1 749 430 74 SER HB2 H 3.824 0.02 2 750 430 74 SER HB3 H 3.824 0.02 2 751 430 74 SER C C 172.194 0.10 1 752 430 74 SER CA C 57.728 0.10 1 753 430 74 SER CB C 65.150 0.10 1 754 430 74 SER N N 110.046 0.10 1 755 431 75 VAL H H 8.290 0.02 1 756 431 75 VAL HA H 4.584 0.02 1 757 431 75 VAL HB H 1.397 0.02 1 758 431 75 VAL HG1 H 0.409 0.02 . 759 431 75 VAL HG2 H 0.142 0.02 . 760 431 75 VAL C C 174.065 0.10 1 761 431 75 VAL CA C 62.260 0.10 1 762 431 75 VAL CB C 35.425 0.10 1 763 431 75 VAL CG1 C 20.618 0.10 2 764 431 75 VAL CG2 C 20.527 0.10 2 765 431 75 VAL N N 120.142 0.10 1 766 432 76 LEU H H 8.925 0.02 1 767 432 76 LEU HA H 4.729 0.02 1 768 432 76 LEU HB2 H 1.578 0.02 2 769 432 76 LEU HB3 H 1.735 0.02 2 770 432 76 LEU HG H 1.464 0.02 1 771 432 76 LEU HD1 H 0.931 0.02 . 772 432 76 LEU HD2 H 0.931 0.02 . 773 432 76 LEU C C 174.943 0.10 1 774 432 76 LEU CA C 53.973 0.10 1 775 432 76 LEU CB C 46.447 0.10 1 776 432 76 LEU CG C 27.704 0.10 1 777 432 76 LEU CD1 C 25.358 0.10 2 778 432 76 LEU N N 129.068 0.10 1 779 433 77 GLU H H 8.772 0.02 1 780 433 77 GLU HA H 4.361 0.02 1 781 433 77 GLU HB2 H 2.015 0.02 2 782 433 77 GLU HB3 H 1.520 0.02 2 783 433 77 GLU HG2 H 1.910 0.02 2 784 433 77 GLU HG3 H 1.470 0.02 2 785 433 77 GLU C C 175.172 0.10 1 786 433 77 GLU CA C 55.187 0.10 1 787 433 77 GLU CB C 29.729 0.10 1 788 433 77 GLU CG C 36.364 0.10 1 789 433 77 GLU N N 128.088 0.10 1 790 434 78 ALA H H 8.207 0.02 1 791 434 78 ALA HA H 4.288 0.02 1 792 434 78 ALA HB H 1.401 0.02 . 793 434 78 ALA C C 177.646 0.10 1 794 434 78 ALA CA C 53.214 0.10 1 795 434 78 ALA CB C 19.383 0.10 1 796 434 78 ALA N N 131.748 0.10 1 797 435 79 GLN H H 8.272 0.02 1 798 435 79 GLN HA H 4.313 0.02 1 799 435 79 GLN HB2 H 1.918 0.02 2 800 435 79 GLN HB3 H 2.114 0.02 2 801 435 79 GLN HG2 H 2.336 0.02 2 802 435 79 GLN HG3 H 2.323 0.02 2 803 435 79 GLN HE21 H 7.692 0.02 2 804 435 79 GLN HE22 H 6.776 0.02 2 805 435 79 GLN C C 175.019 0.10 1 806 435 79 GLN CA C 55.463 0.10 1 807 435 79 GLN CB C 30.537 0.10 1 808 435 79 GLN CG C 34.746 0.10 1 809 435 79 GLN N N 116.843 0.10 1 810 435 79 GLN NE2 N 112.727 0.10 1 811 436 80 LYS H H 8.423 0.02 1 812 436 80 LYS HA H 3.819 0.02 1 813 436 80 LYS HB2 H 1.773 0.02 2 814 436 80 LYS HB3 H 1.773 0.02 2 815 436 80 LYS HG2 H 1.448 0.02 2 816 436 80 LYS HG3 H 1.448 0.02 2 817 436 80 LYS HD2 H 1.714 0.02 2 818 436 80 LYS HD3 H 1.714 0.02 2 819 436 80 LYS HE2 H 3.011 0.02 2 820 436 80 LYS HE3 H 3.011 0.02 2 821 436 80 LYS C C 176.882 0.10 1 822 436 80 LYS CA C 57.820 0.10 1 823 436 80 LYS CB C 31.185 0.10 1 824 436 80 LYS CG C 25.358 0.10 1 825 436 80 LYS CD C 29.566 0.10 1 826 436 80 LYS CE C 42.514 0.10 1 827 436 80 LYS N N 119.107 0.10 1 828 437 81 CYS H H 9.692 0.02 . 829 437 81 CYS HA H 3.983 0.02 . 830 437 81 CYS HB2 H 3.777 0.02 . 831 437 81 CYS HB3 H 3.410 0.02 . 832 437 81 CYS C C 171.491 0.10 . 833 437 81 CYS CA C 58.109 0.10 . 834 437 81 CYS CB C 42.516 0.10 . 835 437 81 CYS N N 115.247 0.10 . 836 438 82 GLU H H 7.693 0.02 1 837 438 82 GLU HA H 4.861 0.02 1 838 438 82 GLU HB2 H 1.763 0.02 2 839 438 82 GLU HB3 H 1.853 0.02 2 840 438 82 GLU HG2 H 2.059 0.02 2 841 438 82 GLU HG3 H 1.690 0.02 2 842 438 82 GLU C C 174.943 0.10 1 843 438 82 GLU CA C 55.463 0.10 1 844 438 82 GLU CB C 32.156 0.10 1 845 438 82 GLU CG C 37.335 0.10 1 846 438 82 GLU N N 119.545 0.10 1 847 439 83 TYR H H 8.574 0.02 1 848 439 83 TYR HA H 4.941 0.02 1 849 439 83 TYR HB2 H 2.919 0.02 2 850 439 83 TYR HB3 H 2.414 0.02 2 851 439 83 TYR HD1 H 7.132 0.02 3 852 439 83 TYR HD2 H 7.132 0.02 3 853 439 83 TYR HE1 H 6.646 0.02 3 854 439 83 TYR HE2 H 6.646 0.02 3 855 439 83 TYR C C 174.805 0.10 1 856 439 83 TYR CA C 57.917 0.10 1 857 439 83 TYR CB C 40.249 0.10 1 858 439 83 TYR CD1 C 133.603 0.10 3 859 439 83 TYR CE1 C 118.325 0.10 3 860 439 83 TYR N N 124.040 0.10 1 861 440 84 LEU H H 9.426 0.02 1 862 440 84 LEU HA H 5.116 0.02 1 863 440 84 LEU HB2 H 1.556 0.02 2 864 440 84 LEU HB3 H 1.886 0.02 2 865 440 84 LEU HG H 1.700 0.02 1 866 440 84 LEU HD1 H 0.907 0.02 . 867 440 84 LEU HD2 H 0.907 0.02 . 868 440 84 LEU C C 176.623 0.10 1 869 440 84 LEU CA C 54.163 0.10 1 870 440 84 LEU CB C 42.514 0.10 1 871 440 84 LEU CG C 27.624 0.10 1 872 440 84 LEU CD1 C 25.243 0.10 2 873 440 84 LEU N N 125.068 0.10 1 874 441 85 ILE H H 9.243 0.02 1 875 441 85 ILE HA H 4.883 0.02 1 876 441 85 ILE HB H 1.833 0.02 1 877 441 85 ILE HG12 H 0.941 0.02 2 878 441 85 ILE HG13 H 1.518 0.02 2 879 441 85 ILE HG2 H 0.773 0.02 . 880 441 85 ILE HD1 H 0.530 0.02 . 881 441 85 ILE C C 173.828 0.10 1 882 441 85 ILE CA C 60.537 0.10 1 883 441 85 ILE CB C 40.799 0.10 1 884 441 85 ILE CG1 C 27.624 0.10 1 885 441 85 ILE CG2 C 16.642 0.10 1 886 441 85 ILE CD1 C 14.053 0.10 1 887 441 85 ILE N N 128.153 0.10 1 888 442 86 LYS H H 8.495 0.02 1 889 442 86 LYS HA H 5.131 0.02 1 890 442 86 LYS HB2 H 1.770 0.02 2 891 442 86 LYS HB3 H 1.896 0.02 2 892 442 86 LYS HG2 H 1.432 0.02 2 893 442 86 LYS HG3 H 1.285 0.02 2 894 442 86 LYS HD2 H 1.650 0.02 2 895 442 86 LYS HD3 H 1.650 0.02 2 896 442 86 LYS HE2 H 2.911 0.02 2 897 442 86 LYS HE3 H 2.911 0.02 2 898 442 86 LYS C C 175.874 0.10 1 899 442 86 LYS CA C 55.301 0.10 1 900 442 86 LYS CB C 33.383 0.10 1 901 442 86 LYS CG C 25.358 0.10 1 902 442 86 LYS CD C 29.243 0.10 1 903 442 86 LYS CE C 42.514 0.10 1 904 442 86 LYS N N 128.410 0.10 1 905 443 87 MET H H 9.309 0.02 1 906 443 87 MET HA H 5.476 0.02 1 907 443 87 MET HB2 H 2.267 0.02 2 908 443 87 MET HB3 H 1.991 0.02 2 909 443 87 MET HG2 H 2.500 0.02 2 910 443 87 MET HG3 H 2.339 0.02 2 911 443 87 MET HE H 1.884 0.02 . 912 443 87 MET C C 175.233 0.10 1 913 443 87 MET CA C 54.804 0.10 1 914 443 87 MET CB C 39.200 0.10 1 915 443 87 MET CG C 32.480 0.10 1 916 443 87 MET CE C 16.966 0.10 1 917 443 87 MET N N 123.783 0.10 1 918 444 88 LYS H H 9.044 0.02 1 919 444 88 LYS HA H 5.511 0.02 1 920 444 88 LYS HB2 H 1.816 0.02 2 921 444 88 LYS HB3 H 1.620 0.02 2 922 444 88 LYS HG2 H 1.263 0.02 2 923 444 88 LYS HG3 H 1.365 0.02 2 924 444 88 LYS HD2 H 1.726 0.02 2 925 444 88 LYS HD3 H 1.657 0.02 2 926 444 88 LYS HE2 H 2.956 0.02 2 927 444 88 LYS HE3 H 2.956 0.02 2 928 444 88 LYS C C 176.424 0.10 1 929 444 88 LYS CA C 54.168 0.10 1 930 444 88 LYS CB C 37.015 0.10 1 931 444 88 LYS CG C 26.006 0.10 1 932 444 88 LYS CD C 29.890 0.10 1 933 444 88 LYS N N 119.671 0.10 1 934 445 89 SER H H 8.535 0.02 1 935 445 89 SER HA H 4.961 0.02 1 936 445 89 SER HB2 H 4.224 0.02 2 937 445 89 SER HB3 H 4.224 0.02 2 938 445 89 SER CA C 56.110 0.10 1 939 445 89 SER CB C 66.445 0.10 1 940 445 89 SER N N 109.904 0.10 1 941 446 90 PRO HA H 5.080 0.02 1 942 446 90 PRO HB2 H 1.925 0.02 2 943 446 90 PRO HB3 H 2.372 0.02 2 944 446 90 PRO HG2 H 1.903 0.02 2 945 446 90 PRO HG3 H 1.903 0.02 2 946 446 90 PRO HD2 H 3.905 0.02 2 947 446 90 PRO HD3 H 2.911 0.02 2 948 446 90 PRO CA C 64.664 0.10 1 949 446 90 PRO CB C 31.832 0.10 1 950 446 90 PRO CG C 27.300 0.10 1 951 446 90 PRO CD C 51.578 0.10 1 952 447 91 ALA H H 8.016 0.02 1 953 447 91 ALA HA H 4.285 0.02 1 954 447 91 ALA HB H 1.388 0.02 . 955 447 91 ALA C C 177.646 0.10 1 956 447 91 ALA CA C 52.873 0.10 1 957 447 91 ALA CB C 19.879 0.10 1 958 447 91 ALA N N 120.204 0.10 1 959 448 92 ALA H H 7.107 0.02 1 960 448 92 ALA HA H 3.944 0.02 1 961 448 92 ALA HB H 1.180 0.02 . 962 448 92 ALA C C 176.714 0.10 1 963 448 92 ALA CA C 58.052 0.10 1 964 448 92 ALA CB C 18.908 0.10 1 965 448 92 ALA N N 116.843 0.10 1 966 449 93 CYS H H 7.429 0.02 . 967 449 93 CYS HA H 4.752 0.02 . 968 449 93 CYS HB2 H 3.097 0.02 . 969 449 93 CYS HB3 H 3.514 0.02 . 970 449 93 CYS C C 173.782 0.10 . 971 449 93 CYS CA C 55.786 0.10 . 972 449 93 CYS CB C 42.838 0.10 . 973 449 93 CYS N N 118.129 0.10 . 974 450 94 SER H H 8.142 0.02 1 975 450 94 SER HA H 4.311 0.02 1 976 450 94 SER HB2 H 3.908 0.02 2 977 450 94 SER HB3 H 3.908 0.02 2 978 450 94 SER CA C 60.318 0.10 1 979 450 94 SER CB C 65.150 0.10 1 980 450 94 SER N N 123.526 0.10 1 stop_ save_