data_17574 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of a yeast RNase III dsRBD complex with a non-canonical RNA substrate provides new insights into substrate recognition ; _BMRB_accession_number 17574 _BMRB_flat_file_name bmr17574.str _Entry_type original _Submission_date 2011-04-06 _Accession_date 2011-04-06 _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 Wang Zhonghua . . 2 Hartman Elon . . 3 Roy Kevin . . 4 Chanfreau Guillaume . . 5 Feigon Juli . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 444 "13C chemical shifts" 326 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-03 original author . stop_ _Original_release_date 2011-08-03 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of a yeast RNase III dsRBD complex with a non-canonical RNA substrate provides new insights into substrate 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 Wang Zhonghua . . 2 Hartman Elon . . 3 Roy Kevin . . 4 Chanfreau Guillaume . . 5 Feigon Juli . . 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_ ####################################### # Cited references within the entry # ####################################### save_citation_2 _Saveframe_category citation _Citation_full . _Citation_title 'Structural basis for recognition of the AGNN tetraloop RNA fold by the double-stranded RNA-binding domain of Rnt1p RNase III' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15150409 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wu Haihong . . 2 Henras Anthony . . 3 Chanfreau Guillaume . . 4 Feigon Juli . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full . _Journal_volume 101 _Journal_issue 22 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 8307 _Page_last 8312 _Year 2004 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'yeast RNase III dsRBD complex with a non-canonical RNA substrate' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'yeast RNase III dsRBD' $entity_1 'non-canonical RNA substrate' $entity_2 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_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'yeast RNase III dsRBD' _Molecular_mass 9822.442 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; GSLDMNAKRQLYSLIGYASL RLHYVTVKKPTAVDPNSIVE CRVGDGTVLGTGVGRNIKIA GIRAAENALRDKKMLDFYAK QRAAIPRSES ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 364 GLY 2 365 SER 3 366 LEU 4 367 ASP 5 368 MET 6 369 ASN 7 370 ALA 8 371 LYS 9 372 ARG 10 373 GLN 11 374 LEU 12 375 TYR 13 376 SER 14 377 LEU 15 378 ILE 16 379 GLY 17 380 TYR 18 381 ALA 19 382 SER 20 383 LEU 21 384 ARG 22 385 LEU 23 386 HIS 24 387 TYR 25 388 VAL 26 389 THR 27 390 VAL 28 391 LYS 29 392 LYS 30 393 PRO 31 394 THR 32 395 ALA 33 396 VAL 34 397 ASP 35 398 PRO 36 399 ASN 37 400 SER 38 401 ILE 39 402 VAL 40 403 GLU 41 404 CYS 42 405 ARG 43 406 VAL 44 407 GLY 45 408 ASP 46 409 GLY 47 410 THR 48 411 VAL 49 412 LEU 50 413 GLY 51 414 THR 52 415 GLY 53 416 VAL 54 417 GLY 55 418 ARG 56 419 ASN 57 420 ILE 58 421 LYS 59 422 ILE 60 423 ALA 61 424 GLY 62 425 ILE 63 426 ARG 64 427 ALA 65 428 ALA 66 429 GLU 67 430 ASN 68 431 ALA 69 432 LEU 70 433 ARG 71 434 ASP 72 435 LYS 73 436 LYS 74 437 MET 75 438 LEU 76 439 ASP 77 440 PHE 78 441 TYR 79 442 ALA 80 443 LYS 81 444 GLN 82 445 ARG 83 446 ALA 84 447 ALA 85 448 ILE 86 449 PRO 87 450 ARG 88 451 SER 89 452 GLU 90 453 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 18534 "Ribonuclease III" 100.00 90 100.00 100.00 1.21e-57 BMRB 18535 "Ribonuclease III" 100.00 90 100.00 100.00 1.21e-57 PDB 1T4L "Solution Structure Of Double-Stranded Rna Binding Domain Of S. Cerevisiae Rnase Iii (Rnt1p) In Complex With The 5' Terminal Rna" 100.00 90 100.00 100.00 1.21e-57 PDB 1T4N "Solution Structure Of Rnt1p Dsrbd" 91.11 94 100.00 100.00 1.39e-51 PDB 1T4O "Crystal Structure Of Rnt1p Dsrbd" 97.78 117 100.00 100.00 1.36e-56 PDB 2LBS "Solution Structure Of Double-Stranded Rna Binding Domain Of S. Cerevisiae Rnase Iii (Rnt1p) In Complex With Aagu Tetraloop Hair" 100.00 90 100.00 100.00 1.21e-57 PDB 2LUP "Rdc Refined Solution Structure Of Double-Stranded Rna Binding Domain Of S. Cerevisiae Rnase Iii (Rnt1p) In Complex With The Ter" 100.00 90 100.00 100.00 1.21e-57 PDB 2LUQ "Solution Structure Of Double-stranded Rna Binding Domain Of S.cerevisiae Rnase Iii (rnt1p)" 100.00 90 100.00 100.00 1.21e-57 PDB 4OOG "Crystal Structure Of Yeast Rnase Iii (rnt1p) Complexed With The Product Of Dsrna Processing" 97.78 261 100.00 100.00 1.05e-54 DBJ GAA25690 "K7_Rnt1p [Saccharomyces cerevisiae Kyokai no. 7]" 97.78 471 100.00 100.00 6.32e-51 EMBL CAA90210 "unknown [Saccharomyces cerevisiae]" 97.78 362 100.00 100.00 4.13e-52 EMBL CAY82070 "Rnt1p [Saccharomyces cerevisiae EC1118]" 97.78 471 98.86 98.86 3.04e-50 GB AAB04172 "Rnt1p [Saccharomyces cerevisiae]" 97.78 471 100.00 100.00 6.32e-51 GB AHY76694 "Rnt1p [Saccharomyces cerevisiae YJM993]" 97.78 471 100.00 100.00 6.32e-51 GB AJP40933 "Rnt1p [Saccharomyces cerevisiae YJM1078]" 97.78 471 100.00 100.00 7.71e-51 GB AJS62105 "Rnt1p [Saccharomyces cerevisiae YJM189]" 97.78 471 100.00 100.00 6.32e-51 GB AJS62540 "Rnt1p [Saccharomyces cerevisiae YJM193]" 97.78 471 100.00 100.00 6.32e-51 REF NP_013966 "Rnt1p [Saccharomyces cerevisiae S288c]" 97.78 471 100.00 100.00 6.32e-51 SP Q02555 "RecName: Full=Ribonuclease 3; AltName: Full=Ribonuclease III; Short=RNase III" 97.78 471 100.00 100.00 6.32e-51 TPG DAA10139 "TPA: Rnt1p [Saccharomyces cerevisiae S288c]" 97.78 471 100.00 100.00 6.32e-51 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class "DNA/RNA hybrid" _Name_common 'non-canonical RNA substrate' _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 32 _Mol_residue_sequence ; GGGAUACCAUGUUCAAGUGA ACGUGGUAUCUC ; loop_ _Residue_seq_code _Residue_label 1 G 2 G 3 G 4 A 5 U 6 A 7 C 8 C 9 A 10 U 11 G 12 U 13 U 14 C 15 A 16 A 17 G 18 U 19 G 20 A 21 A 22 C 23 G 24 U 25 G 26 G 27 U 28 A 29 U 30 C 31 U 32 C 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 _Strain _Gene_mnemonic $entity_1 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae 'BAKER'S YEAST' RNT1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $entity_1 'recombinant technology' 'Escherichia coli' Escherichia coli . 'ESCHERICHIA COLI BL21' PGEX-2T $entity_2 'in vitro transcription' . in "vitro transcription" . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 . mM 0.8 1 '[U-100% 13C; U-100% 15N]' $entity_2 . mM 1 2 'natural abundance' NaCl 150 mM . . 'natural abundance' 'phosphate buffer' 20 mM . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 . mM 0.8 1 '[U-100% 13C; U-100% 15N]' $entity_2 . mM 1 2 'natural abundance' NaCl 150 mM . . 'natural abundance' 'phosphate buffer' 20 mM . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 . mM 0.8 1 'natural abundance' $entity_2 . mM 1 2 '[U-100% 13C; U-100% 15N]' NaCl 150 mM . . 'natural abundance' 'phosphate buffer' 20 mM . . 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 . mM 0.8 1 'natural abundance' $entity_2 . mM 1 2 '[U-100% 13C; U-100% 15N]' NaCl 150 mM . . 'natural abundance' 'phosphate buffer' 20 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.24 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.2.2 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_4 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_4 save_ save_2D_FILTERED/EDITED_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D FILTERED/EDITED NOESY' _Sample_label $sample_4 save_ save_2D_1H-15N_HSQC_IPAP_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC IPAP' _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' 0.15 . M pH 6.5 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'yeast RNase III dsRBD' _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 1 366 3 LEU H H 8.363 0.02 1 2 366 3 LEU HA H 4.433 0.02 1 3 366 3 LEU HB2 H 1.597 0.02 2 4 366 3 LEU HB3 H 1.597 0.02 2 5 366 3 LEU HG H 1.554 0.02 1 6 366 3 LEU HD1 H 0.906 0.02 4 7 366 3 LEU HD2 H 0.876 0.02 2 8 366 3 LEU C C 176.4750 0.30 1 9 366 3 LEU CA C 55.175 0.30 1 10 366 3 LEU CB C 43.423 0.30 1 11 366 3 LEU CG C 26.988 0.30 1 12 366 3 LEU CD1 C 25 0.30 1 13 366 3 LEU CD2 C 24.918 0.30 1 14 366 3 LEU N N 124.2770 0.30 1 15 367 4 ASP H H 8.496 0.02 1 16 367 4 ASP HA H 4.588 0.02 1 17 367 4 ASP HB2 H 2.606 0.02 2 18 367 4 ASP HB3 H 2.849 0.02 2 19 367 4 ASP C C 176.146 0.30 1 20 367 4 ASP CA C 53.7 0.30 1 21 367 4 ASP CB C 40.529 0.30 1 22 367 4 ASP N N 122.695 0.30 1 23 368 5 MET H H 8.264 0.02 1 24 368 5 MET HA H 4.479 0.02 1 25 368 5 MET HB2 H 2.061 0.02 2 26 368 5 MET HB3 H 2.061 0.02 2 27 368 5 MET C C 176.53 0.30 1 28 368 5 MET CA C 55.273 0.30 1 29 368 5 MET CB C 31.485 0.30 1 30 368 5 MET N N 121.233 0.30 1 31 369 6 ASN H H 8.367 0.02 1 32 369 6 ASN HA H 4.896 0.02 1 33 369 6 ASN HB2 H 2.856 0.02 2 34 369 6 ASN HB3 H 2.931 0.02 2 35 369 6 ASN HD21 H 7.868 0.02 2 36 369 6 ASN HD22 H 7.037 0.02 2 37 369 6 ASN CA C 52.914 0.30 1 38 369 6 ASN CB C 39.349 0.30 1 39 369 6 ASN N N 119.001 0.30 1 40 369 6 ASN ND2 N 114.583 0.30 1 41 370 7 ALA H H 8.278 0.02 1 42 370 7 ALA HA H 4.009 0.02 1 43 370 7 ALA HB H 1.515 0.02 1 44 370 7 ALA C C 179.188 0.30 1 45 370 7 ALA CA C 56.256 0.30 1 46 370 7 ALA CB C 20.083 0.30 1 47 370 7 ALA N N 123.211 0.30 1 48 371 8 LYS H H 8.009 0.02 1 49 371 8 LYS CA C 60.402 0.30 1 50 371 8 LYS CB C 32.471 0.30 1 51 371 8 LYS N N 114.133 0.30 1 52 372 9 ARG HA H 4.185 0.02 1 53 372 9 ARG HB2 H 1.975 0.02 2 54 372 9 ARG HB3 H 1.975 0.02 2 55 372 9 ARG HD2 H 3.135 0.02 2 56 372 9 ARG HD3 H 3.135 0.02 2 57 372 9 ARG C C 179.188 0.30 1 58 372 9 ARG CA C 58.713 0.30 1 59 372 9 ARG CB C 29.716 0.30 1 60 372 9 ARG CD C 43.423 0.30 1 61 373 10 GLN H H 8.574 0.02 1 62 373 10 GLN HA H 4.102 0.02 1 63 373 10 GLN HB2 H 2.050 0.02 2 64 373 10 GLN HB3 H 2.137 0.02 2 65 373 10 GLN HG2 H 2.360 0.02 2 66 373 10 GLN HG3 H 2.360 0.02 2 67 373 10 GLN HE21 H 7.136 0.02 2 68 373 10 GLN HE22 H 6.892 0.02 2 69 373 10 GLN C C 178.859 0.30 1 70 373 10 GLN CA C 58.662 0.30 1 71 373 10 GLN CB C 28.34 0.30 1 72 373 10 GLN CG C 33.46 0.30 1 73 373 10 GLN N N 121.476 0.30 1 74 373 10 GLN NE2 N 110.407 0.30 1 75 374 11 LEU H H 8.404 0.02 1 76 374 11 LEU HA H 4.084 0.02 1 77 374 11 LEU HB2 H 1.506 0.02 2 78 374 11 LEU HB3 H 1.931 0.02 2 79 374 11 LEU HG H 1.881 0.02 1 80 374 11 LEU HD1 H 0.949 0.02 4 81 374 11 LEU HD2 H 0.807 0.02 4 82 374 11 LEU C C 178.01 0.30 1 83 374 11 LEU CA C 58.662 0.30 1 84 374 11 LEU CB C 41.665 0.30 1 85 374 11 LEU CG C 27.013 0.30 1 86 374 11 LEU CD1 C 25.84 0.30 1 87 374 11 LEU CD2 C 24.082 0.30 1 88 374 11 LEU N N 119.88 0.30 1 89 375 12 TYR H H 7.923 0.02 1 90 375 12 TYR HA H 3.512 0.02 1 91 375 12 TYR HB2 H 3.070 0.02 2 92 375 12 TYR HB3 H 3.131 0.02 2 93 375 12 TYR C C 178.749 0.30 1 94 375 12 TYR CA C 62.743 0.30 1 95 375 12 TYR CB C 37.776 0.30 1 96 375 12 TYR N N 118.394 0.30 1 97 376 13 SER H H 8.527 0.02 1 98 376 13 SER HA H 4.237 0.02 1 99 376 13 SER HB2 H 4.068 0.02 2 100 376 13 SER HB3 H 4.068 0.02 2 101 376 13 SER C C 175.845 0.30 1 102 376 13 SER CA C 61.694 0.30 1 103 376 13 SER CB C 62.788 0.30 1 104 376 13 SER N N 114.983 0.30 1 105 377 14 LEU H H 7.558 0.02 1 106 377 14 LEU HA H 4.320 0.02 1 107 377 14 LEU HB2 H 1.521 0.02 2 108 377 14 LEU HB3 H 1.928 0.02 2 109 377 14 LEU HG H 1.835 0.02 1 110 377 14 LEU HD1 H 0.906 0.02 4 111 377 14 LEU HD2 H 0.899 0.02 4 112 377 14 LEU C C 178.475 0.30 1 113 377 14 LEU CA C 57.489 0.30 1 114 377 14 LEU CB C 44.009 0.30 1 115 377 14 LEU N N 120.876 0.30 1 116 378 15 ILE H H 7.412 0.02 1 117 378 15 ILE HA H 4.578 0.02 1 118 378 15 ILE HB H 2.076 0.02 1 119 378 15 ILE HG12 H 2.064 0.02 1 120 378 15 ILE HG13 H 2.111 0.02 1 121 378 15 ILE HG2 H 0.447 0.02 1 122 378 15 ILE HD1 H 0.916 0.02 4 123 378 15 ILE C C 174.777 0.30 1 124 378 15 ILE CA C 60.679 0.30 1 125 378 15 ILE CB C 41.315 0.30 1 126 378 15 ILE CG1 C 19.394 0.30 2 127 378 15 ILE CG2 C 19.394 0.30 2 128 378 15 ILE CD1 C 14.705 0.30 1 129 378 15 ILE N N 106.073 0.30 1 130 379 16 GLY H H 8.306 0.02 1 131 379 16 GLY HA2 H 3.099 0.02 2 132 379 16 GLY HA3 H 3.521 0.02 2 133 379 16 GLY C C 173.653 0.30 1 134 379 16 GLY CA C 45.935 0.30 1 135 379 16 GLY N N 108.698 0.30 1 136 380 17 TYR H H 6.596 0.02 1 137 380 17 TYR HA H 4.715 0.02 1 138 380 17 TYR HB2 H 3.401 0.02 2 139 380 17 TYR HB3 H 3.446 0.02 2 140 380 17 TYR HD1 H 7.181 0.02 2 141 380 17 TYR HD2 H 7.181 0.02 2 142 380 17 TYR HE1 H 6.871 0.02 2 143 380 17 TYR HE2 H 6.866 0.02 2 144 380 17 TYR CA C 56.317 0.30 1 145 380 17 TYR CB C 38.037 0.30 1 146 380 17 TYR N N 114.973 0.30 1 147 381 18 ALA HA H 4.268 0.02 1 148 381 18 ALA HB H 1.640 0.02 1 149 381 18 ALA C C 180.585 0.30 1 150 381 18 ALA CA C 56.944 0.30 1 151 381 18 ALA CB C 18.221 0.30 1 152 382 19 SER H H 8.650 0.02 1 153 382 19 SER HA H 4.038 0.02 1 154 382 19 SER C C 174.283 0.30 1 155 382 19 SER CA C 60.188 0.30 1 156 382 19 SER CB C 62.743 0.30 1 157 382 19 SER N N 110.362 0.30 1 158 383 20 LEU H H 6.850 0.02 1 159 383 20 LEU HA H 3.763 0.02 1 160 383 20 LEU HG H 1.368 0.02 1 161 383 20 LEU HD1 H 0.897 0.02 4 162 383 20 LEU HD2 H 0.669 0.02 4 163 383 20 LEU C C 176.475 0.30 1 164 383 20 LEU CA C 56.059 0.30 1 165 383 20 LEU CB C 41.315 0.30 1 166 383 20 LEU CD1 C 22.32 0.30 1 167 383 20 LEU CD2 C 27.013 0.30 1 168 383 20 LEU N N 124.552 0.30 1 169 384 21 ARG H H 7.527 0.02 1 170 384 21 ARG HA H 3.871 0.02 1 171 384 21 ARG HB3 H 1.520 0.02 2 172 384 21 ARG HG3 H 1.861 0.02 2 173 384 21 ARG HD3 H 3.142 0.02 2 174 384 21 ARG C C 175.105 0.30 1 175 384 21 ARG CA C 56.317 0.30 1 176 384 21 ARG CB C 27.16 0.30 1 177 384 21 ARG CG C 31.220 0.30 1 178 384 21 ARG CD C 43.423 0.30 1 179 384 21 ARG N N 113.79 0.30 1 180 385 22 LEU H H 8.528 0.02 1 181 385 22 LEU HA H 4.741 0.02 1 182 385 22 LEU HB2 H 1.271 0.02 2 183 385 22 LEU HB3 H 1.787 0.02 2 184 385 22 LEU HG H 1.318 0.02 1 185 385 22 LEU HD1 H 0.694 0.02 4 186 385 22 LEU HD2 H 0.543 0.02 4 187 385 22 LEU C C 177.215 0.30 1 188 385 22 LEU CA C 56.059 0.30 1 189 385 22 LEU CB C 42.837 0.30 1 190 385 22 LEU CG C 27.599 0.30 1 191 385 22 LEU CD1 C 25.841 0.30 1 192 385 22 LEU CD2 C 25.254 0.30 1 193 385 22 LEU N N 124.897 0.30 1 194 386 23 HIS H H 9.477 0.02 1 195 386 23 HIS HA H 4.871 0.02 1 196 386 23 HIS HB2 H 3.035 0.02 2 197 386 23 HIS HB3 H 3.035 0.02 2 198 386 23 HIS CA C 54.978 0.30 1 199 386 23 HIS CB C 30.207 0.30 1 200 386 23 HIS N N 125.704 0.30 1 201 387 24 TYR H H 8.721 0.02 1 202 387 24 TYR HA H 5.058 0.02 1 203 387 24 TYR HB2 H 2.572 0.02 2 204 387 24 TYR HB3 H 2.771 0.02 2 205 387 24 TYR HD1 H 6.947 0.02 2 206 387 24 TYR HD2 H 6.951 0.02 2 207 387 24 TYR HE1 H 6.687 0.02 1 208 387 24 TYR HE2 H 6.690 0.02 1 209 387 24 TYR C C 176.037 0.30 1 210 387 24 TYR CA C 57.435 0.30 1 211 387 24 TYR CB C 39.054 0.30 1 212 387 24 TYR N N 119.291 0.30 1 213 388 25 VAL H H 9.284 0.02 1 214 388 25 VAL HA H 4.363 0.02 1 215 388 25 VAL HB H 1.787 0.02 1 216 388 25 VAL HG1 H 0.869 0.02 4 217 388 25 VAL HG2 H 0.920 0.02 4 218 388 25 VAL C C 175.16 0.30 1 219 388 25 VAL CA C 61.006 0.30 1 220 388 25 VAL CB C 35.804 0.30 1 221 388 25 VAL CG1 C 22.324 0.30 1 222 388 25 VAL CG2 C 22.324 0.30 1 223 388 25 VAL N N 124.632 0.30 1 224 389 26 THR H H 9.250 0.02 1 225 389 26 THR HA H 4.450 0.02 1 226 389 26 THR HB H 4.161 0.02 1 227 389 26 THR HG2 H 1.087 0.02 1 228 389 26 THR C C 174.338 0.30 1 229 389 26 THR CA C 63.038 0.30 1 230 389 26 THR CB C 67.756 0.30 1 231 389 26 THR CG2 C 19.39 0.30 1 232 389 26 THR N N 126.701 0.30 1 233 390 27 VAL H H 8.727 0.02 1 234 390 27 VAL HA H 4.181 0.02 1 235 390 27 VAL HB H 1.974 0.02 1 236 390 27 VAL HG1 H 0.811 0.02 4 237 390 27 VAL HG2 H 0.847 0.02 4 238 390 27 VAL C C 175.9 0.30 1 239 390 27 VAL CA C 62.764 0.30 1 240 390 27 VAL CB C 32.288 0.30 1 241 390 27 VAL CG1 C 19.98 0.30 1 242 390 27 VAL CG2 C 20.566 0.30 2 243 390 27 VAL N N 127.797 0.30 1 244 391 28 LYS H H 7.894 0.02 1 245 391 28 LYS HA H 4.573 0.02 1 246 391 28 LYS HB2 H 1.511 0.02 2 247 391 28 LYS HB3 H 1.844 0.02 2 248 391 28 LYS HE2 H 2.978 0.02 2 249 391 28 LYS HE3 H 2.978 0.02 2 250 391 28 LYS C C 174.53 0.30 1 251 391 28 LYS CA C 56.452 0.30 1 252 391 28 LYS CB C 35.909 0.30 1 253 391 28 LYS CE C 38.735 0.30 1 254 391 28 LYS N N 121.719 0.30 1 255 392 29 LYS H H 8.764 0.02 1 256 392 29 LYS HA H 4.580 0.02 1 257 392 29 LYS HB2 H 1.551 0.02 2 258 392 29 LYS HB3 H 1.551 0.02 2 259 392 29 LYS CA C 54.239 0.30 1 260 392 29 LYS CB C 32.073 0.30 1 261 392 29 LYS N N 127.977 0.30 1 262 393 30 PRO HA H 4.450 0.02 1 263 393 30 PRO HB2 H 1.930 0.02 2 264 393 30 PRO HB3 H 2.219 0.02 2 265 393 30 PRO C C 176.448 0.30 1 266 393 30 PRO CA C 62.726 0.30 1 267 393 30 PRO CB C 32.468 0.30 1 268 394 31 THR H H 8.278 0.02 1 269 394 31 THR HA H 4.741 0.02 1 270 394 31 THR HB H 4.627 0.02 1 271 394 31 THR HG2 H 1.287 0.02 1 272 394 31 THR C C 180.557 0.30 1 273 394 31 THR CA C 59.598 0.30 1 274 394 31 THR CB C 72.769 0.30 1 275 394 31 THR CG2 C 21.868 0.30 1 276 394 31 THR N N 113.381 0.30 1 277 395 32 ALA H H 8.627 0.02 1 278 395 32 ALA HA H 4.092 0.02 1 279 395 32 ALA HB H 1.459 0.02 1 280 395 32 ALA C C 179.599 0.30 1 281 395 32 ALA CA C 54.88 0.30 1 282 395 32 ALA CB C 18.221 0.30 1 283 395 32 ALA N N 121.249 0.30 1 284 396 33 VAL H H 7.355 0.02 1 285 396 33 VAL HA H 4.122 0.02 1 286 396 33 VAL HB H 2.109 0.02 1 287 396 33 VAL C C 175.9 0.30 1 288 396 33 VAL CA C 62.743 0.30 1 289 396 33 VAL CB C 32.173 0.30 1 290 396 33 VAL CG1 C 20.78 0.30 1 291 396 33 VAL CG2 C 20.78 0.30 1 292 396 33 VAL N N 109.941 0.30 1 293 397 34 ASP H H 7.309 0.02 1 294 397 34 ASP HA H 5.055 0.02 1 295 397 34 ASP HB2 H 2.489 0.02 2 296 397 34 ASP HB3 H 2.725 0.02 2 297 397 34 ASP CA C 50.746 0.30 1 298 397 34 ASP CB C 41.665 0.30 1 299 397 34 ASP N N 119.233 0.30 1 300 398 35 PRO HA H 4.760 0.02 1 301 398 35 PRO HB2 H 2.228 0.02 2 302 398 35 PRO HB3 H 2.228 0.02 2 303 398 35 PRO HG2 H 1.854 0.02 2 304 398 35 PRO HG3 H 2.053 0.02 2 305 398 35 PRO C C 174.996 0.30 1 306 398 35 PRO CA C 63.431 0.30 1 307 398 35 PRO CB C 30.896 0.30 1 308 399 36 ASN H H 8.117 0.02 1 309 399 36 ASN HA H 4.690 0.02 1 310 399 36 ASN HB2 H 2.316 0.02 2 311 399 36 ASN HB3 H 2.670 0.02 2 312 399 36 ASN HD21 H 7.824 0.02 2 313 399 36 ASN HD22 H 6.752 0.02 2 314 399 36 ASN C C 174.146 0.30 1 315 399 36 ASN CA C 53.995 0.30 1 316 399 36 ASN CB C 40.529 0.30 1 317 399 36 ASN N N 118.384 0.30 1 318 399 36 ASN ND2 N 114.468 0.30 1 319 400 37 SER H H 8.861 0.02 1 320 400 37 SER HA H 4.699 0.02 1 321 400 37 SER HB2 H 3.420 0.02 2 322 400 37 SER HB3 H 3.420 0.02 2 323 400 37 SER C C 176.119 0.30 1 324 400 37 SER CA C 56.256 0.30 1 325 400 37 SER CB C 65.594 0.30 1 326 400 37 SER N N 115.696 0.30 1 327 401 38 ILE H H 8.264 0.02 1 328 401 38 ILE HA H 5.098 0.02 1 329 401 38 ILE HB H 1.459 0.02 1 330 401 38 ILE HG2 H 0.800 0.02 4 331 401 38 ILE HD1 H 0.802 0.02 1 332 401 38 ILE C C 175.571 0.30 1 333 401 38 ILE CA C 60.679 0.30 1 334 401 38 ILE CB C 40.823 0.30 1 335 401 38 ILE CG2 C 13.533 0.30 2 336 401 38 ILE CD1 C 16.463 0.30 1 337 401 38 ILE N N 121.233 0.30 1 338 402 39 VAL H H 9.059 0.02 1 339 402 39 VAL HA H 5.022 0.02 1 340 402 39 VAL HB H 1.459 0.02 1 341 402 39 VAL HG1 H 0.985 0.02 4 342 402 39 VAL HG2 H 1.044 0.02 4 343 402 39 VAL C C 174.42 0.30 1 344 402 39 VAL CA C 59.834 0.30 1 345 402 39 VAL CB C 36.39 0.30 1 346 402 39 VAL CG1 C 22.91 0.30 2 347 402 39 VAL CG2 C 23.496 0.30 1 348 402 39 VAL N N 128.461 0.30 1 349 403 40 GLU H H 9.155 0.02 1 350 403 40 GLU HA H 5.028 0.02 1 351 403 40 GLU C C 174.831 0.30 1 352 403 40 GLU CA C 53.897 0.30 1 353 403 40 GLU CB C 33.058 0.30 1 354 403 40 GLU N N 123.485 0.30 1 355 404 41 CYS H H 8.935 0.02 1 356 404 41 CYS HA H 4.150 0.02 1 357 404 41 CYS HB2 H 2.387 0.02 2 358 404 41 CYS HB3 H 2.387 0.02 2 359 404 41 CYS C C 173.489 0.30 1 360 404 41 CYS CA C 57.829 0.30 1 361 404 41 CYS CB C 26.669 0.30 1 362 404 41 CYS N N 123.952 0.30 1 363 405 42 ARG H H 8.888 0.02 1 364 405 42 ARG HA H 5.456 0.02 1 365 405 42 ARG C C 174.859 0.30 1 366 405 42 ARG CA C 54.192 0.30 1 367 405 42 ARG CB C 35.319 0.30 1 368 405 42 ARG N N 128.239 0.30 1 369 406 43 VAL H H 7.634 0.02 1 370 406 43 VAL HA H 4.835 0.02 1 371 406 43 VAL HB H 2.209 0.02 1 372 406 43 VAL HG1 H 0.525 0.02 4 373 406 43 VAL HG2 H 0.860 0.02 4 374 406 43 VAL C C 179.297 0.30 1 375 406 43 VAL CA C 59.834 0.30 1 376 406 43 VAL CB C 33.46 0.30 1 377 406 43 VAL CG1 C 22.91 0.30 2 378 406 43 VAL CG2 C 19.98 0.30 2 379 406 43 VAL N N 108.907 0.30 1 380 407 44 GLY H H 8.478 0.02 1 381 407 44 GLY HA2 H 3.836 0.02 2 382 407 44 GLY HA3 H 4.028 0.02 2 383 407 44 GLY C C 174.667 0.30 1 384 407 44 GLY CA C 48.097 0.30 1 385 407 44 GLY N N 108.492 0.30 1 386 408 45 ASP H H 7.919 0.02 1 387 408 45 ASP HA H 4.606 0.02 1 388 408 45 ASP HB2 H 2.677 0.02 2 389 408 45 ASP HB3 H 3.079 0.02 2 390 408 45 ASP C C 177.051 0.30 1 391 408 45 ASP CA C 53.897 0.30 1 392 408 45 ASP CB C 39.644 0.30 1 393 408 45 ASP N N 118.46 0.30 1 394 409 46 GLY H H 8.410 0.02 1 395 409 46 GLY HA2 H 3.621 0.02 2 396 409 46 GLY HA3 H 4.424 0.02 2 397 409 46 GLY C C 174.201 0.30 1 398 409 46 GLY CA C 44.854 0.30 1 399 409 46 GLY N N 108.534 0.30 1 400 410 47 THR H H 8.139 0.02 1 401 410 47 THR HA H 3.861 0.02 1 402 410 47 THR HB H 4.036 0.02 1 403 410 47 THR HG2 H 1.168 0.02 1 404 410 47 THR C C 173.105 0.30 1 405 410 47 THR CA C 65.496 0.30 1 406 410 47 THR CB C 68.346 0.30 1 407 410 47 THR CG2 C 20.57 0.30 1 408 410 47 THR N N 119.756 0.30 1 409 411 48 VAL H H 8.480 0.02 1 410 411 48 VAL HA H 4.067 0.02 1 411 411 48 VAL HB H 1.997 0.02 1 412 411 48 VAL HG1 H 0.762 0.02 4 413 411 48 VAL HG2 H 0.913 0.02 4 414 411 48 VAL C C 176.448 0.30 1 415 411 48 VAL CA C 62.35 0.30 1 416 411 48 VAL CB C 31.701 0.30 1 417 411 48 VAL CG1 C 21.738 0.30 2 418 411 48 VAL CG2 C 22.324 0.30 2 419 411 48 VAL N N 127.082 0.30 1 420 412 49 LEU H H 9.319 0.02 1 421 412 49 LEU HA H 4.353 0.02 1 422 412 49 LEU HB2 H 1.431 0.02 2 423 412 49 LEU HB3 H 1.431 0.02 2 424 412 49 LEU HG H 1.462 0.02 1 425 412 49 LEU HD1 H 0.616 0.02 4 426 412 49 LEU HD2 H 0.552 0.02 4 427 412 49 LEU C C 177.379 0.30 1 428 412 49 LEU CA C 55.469 0.30 1 429 412 49 LEU CB C 43.084 0.30 1 430 412 49 LEU CG C 28.185 0.30 1 431 412 49 LEU CD1 C 22.324 0.30 2 432 412 49 LEU CD2 C 25.254 0.30 2 433 412 49 LEU N N 128.678 0.30 1 434 413 50 GLY H H 7.288 0.02 1 435 413 50 GLY HA2 H 3.993 0.02 2 436 413 50 GLY HA3 H 4.274 0.02 2 437 413 50 GLY C C 170.859 0.30 1 438 413 50 GLY CA C 45.247 0.30 1 439 413 50 GLY N N 102.541 0.30 1 440 414 51 THR H H 8.638 0.02 1 441 414 51 THR HA H 5.140 0.02 1 442 414 51 THR HB H 3.789 0.02 1 443 414 51 THR HG2 H 1.126 0.02 1 444 414 51 THR C C 173.105 0.30 1 445 414 51 THR CA C 62.178 0.30 1 446 414 51 THR CB C 70.804 0.30 1 447 414 51 THR CG2 C 21.15 0.30 1 448 414 51 THR N N 118.724 0.30 1 449 415 52 GLY H H 9.558 0.02 1 450 415 52 GLY HA2 H 4.180 0.02 2 451 415 52 GLY HA3 H 4.583 0.02 2 452 415 52 GLY C C 170.694 0.30 1 453 415 52 GLY CA C 43.969 0.30 1 454 415 52 GLY N N 115.874 0.30 1 455 416 53 VAL H H 7.994 0.02 1 456 416 53 VAL HA H 5.381 0.02 1 457 416 53 VAL HB H 1.958 0.02 1 458 416 53 VAL HG1 H 0.896 0.02 4 459 416 53 VAL C C 176.283 0.30 1 460 416 53 VAL CA C 59.598 0.30 1 461 416 53 VAL CB C 34.632 0.30 1 462 416 53 VAL CG1 C 20.566 0.30 1 463 416 53 VAL N N 119.987 0.30 1 464 417 54 GLY H H 8.412 0.02 1 465 417 54 GLY HA2 H 3.800 0.02 2 466 417 54 GLY HA3 H 4.377 0.02 2 467 417 54 GLY C C 172.804 0.30 1 468 417 54 GLY CA C 45.345 0.30 1 469 417 54 GLY N N 109.648 0.30 1 470 418 55 ARG H H 8.788 0.02 1 471 418 55 ARG HA H 4.410 0.02 1 472 418 55 ARG HB2 H 1.888 0.02 2 473 418 55 ARG HB3 H 1.888 0.02 2 474 418 55 ARG HD2 H 3.267 0.02 2 475 418 55 ARG HD3 H 3.267 0.02 2 476 418 55 ARG C C 174.475 0.30 1 477 418 55 ARG CA C 57.829 0.30 1 478 418 55 ARG CB C 29.913 0.30 1 479 418 55 ARG CD C 43.23 0.30 1 480 418 55 ARG N N 118.404 0.30 1 481 419 56 ASN H H 7.329 0.02 1 482 419 56 ASN HA H 4.749 0.02 1 483 419 56 ASN HB2 H 3.000 0.02 2 484 419 56 ASN HB3 H 3.406 0.02 2 485 419 56 ASN HD21 H 7.750 0.02 2 486 419 56 ASN HD22 H 6.978 0.02 2 487 419 56 ASN CA C 51.357 0.30 1 488 419 56 ASN CB C 40.423 0.30 1 489 419 56 ASN N N 110.954 0.30 1 490 419 56 ASN ND2 N 112.519 0.30 1 491 420 57 ILE HA H 3.670 0.02 1 492 420 57 ILE HB H 1.786 0.02 1 493 420 57 ILE HG12 H 1.278 0.02 1 494 420 57 ILE HG13 H 1.278 0.02 1 495 420 57 ILE HG2 H 0.995 0.02 2 496 420 57 ILE HG2 H 0.995 0.02 1 497 420 57 ILE HG2 H 0.995 0.02 2 498 420 57 ILE HD1 H 0.898 0.02 1 499 420 57 ILE C C 178.53 0.30 1 500 420 57 ILE CA C 65.109 0.30 1 501 420 57 ILE CB C 31.682 0.30 1 502 420 57 ILE CG1 C 18.291 0.30 2 503 420 57 ILE CG2 C 18.221 0.30 1 504 420 57 ILE CD1 C 15.291 0.30 2 505 421 58 LYS H H 8.179 0.02 1 506 421 58 LYS HA H 3.954 0.02 1 507 421 58 LYS HB2 H 1.809 0.02 2 508 421 58 LYS HB3 H 1.809 0.02 2 509 421 58 LYS HG2 H 1.657 0.02 2 510 421 58 LYS HG3 H 1.657 0.02 2 511 421 58 LYS HD2 H 1.243 0.02 2 512 421 58 LYS HD3 H 1.506 0.02 2 513 421 58 LYS HE2 H 2.933 0.02 2 514 421 58 LYS HE3 H 2.933 0.02 2 515 421 58 LYS C C 179.297 0.30 1 516 421 58 LYS CA C 59.794 0.30 1 517 421 58 LYS CB C 31.701 0.30 1 518 421 58 LYS CG C 29.357 0.30 1 519 421 58 LYS CD C 24.668 0.30 1 520 421 58 LYS CE C 42.251 0.30 1 521 421 58 LYS N N 124.769 0.30 1 522 422 59 ILE H H 8.684 0.02 1 523 422 59 ILE HA H 3.757 0.02 1 524 422 59 ILE HB H 1.652 0.02 1 525 422 59 ILE HG12 H 1.271 0.02 9 526 422 59 ILE HG13 H 1.646 0.02 9 527 422 59 ILE HG2 H 0.886 0.02 1 528 422 59 ILE HD1 H 1.008 0.02 1 529 422 59 ILE HD1 H 1.008 0.02 4 530 422 59 ILE C C 177.763 0.30 1 531 422 59 ILE CA C 63.35 0.30 1 532 422 59 ILE CB C 37.973 0.30 1 533 422 59 ILE CG1 C 28.771 0.30 2 534 422 59 ILE CG2 C 12.946 0.30 1 535 422 59 ILE CD1 C 17.635 0.30 2 536 422 59 ILE N N 119.454 0.30 1 537 423 60 ALA H H 8.242 0.02 1 538 423 60 ALA HA H 3.614 0.02 1 539 423 60 ALA HB H 1.262 0.02 1 540 423 60 ALA C C 179.571 0.30 1 541 423 60 ALA CA C 55.961 0.30 1 542 423 60 ALA CB C 17.921 0.30 1 543 423 60 ALA N N 122.323 0.30 1 544 424 61 GLY H H 8.183 0.02 1 545 424 61 GLY HA2 H 3.643 0.02 2 546 424 61 GLY HA3 H 3.884 0.02 2 547 424 61 GLY C C 175.242 0.30 1 548 424 61 GLY CA C 47.311 0.30 1 549 424 61 GLY N N 104.52 0.30 1 550 425 62 ILE H H 7.706 0.02 1 551 425 62 ILE HA H 3.561 0.02 1 552 425 62 ILE HB H 2.054 0.02 1 553 425 62 ILE HG2 H 0.910 0.02 1 554 425 62 ILE HD1 H 0.935 0.02 2 555 425 62 ILE C C 178.393 0.30 1 556 425 62 ILE CA C 65.695 0.30 1 557 425 62 ILE CB C 37.088 0.30 1 558 425 62 ILE CG2 C 18.221 0.30 2 559 425 62 ILE CD1 C 12.946 0.30 1 560 425 62 ILE N N 122.987 0.30 1 561 426 63 ARG H H 8.424 0.02 1 562 426 63 ARG HA H 4.162 0.02 1 563 426 63 ARG HB2 H 1.984 0.02 2 564 426 63 ARG HB3 H 1.984 0.02 2 565 426 63 ARG HD2 H 3.272 0.02 2 566 426 63 ARG HD3 H 3.272 0.02 2 567 426 63 ARG C C 178.722 0.30 1 568 426 63 ARG CA C 59.248 0.30 1 569 426 63 ARG CB C 29.225 0.30 1 570 426 63 ARG N N 118.336 0.30 1 571 427 64 ALA H H 8.322 0.02 1 572 427 64 ALA HA H 3.766 0.02 1 573 427 64 ALA HB H 1.592 0.02 1 574 427 64 ALA C C 179.215 0.30 1 575 427 64 ALA CA C 55.863 0.30 1 576 427 64 ALA CB C 18.019 0.30 1 577 427 64 ALA N N 124.738 0.30 1 578 428 65 ALA H H 7.872 0.02 1 579 428 65 ALA HA H 4.173 0.02 1 580 428 65 ALA HB H 1.607 0.02 1 581 428 65 ALA C C 179.489 0.30 1 582 428 65 ALA CA C 55.076 0.30 1 583 428 65 ALA CB C 17.626 0.30 1 584 428 65 ALA N N 120.859 0.30 1 585 429 66 GLU H H 8.828 0.02 1 586 429 66 GLU HA H 3.853 0.02 1 587 429 66 GLU HB2 H 1.960 0.02 2 588 429 66 GLU HB3 H 2.263 0.02 2 589 429 66 GLU HG2 H 2.182 0.02 2 590 429 66 GLU HG3 H 2.579 0.02 2 591 429 66 GLU C C 179.626 0.30 1 592 429 66 GLU CA C 59.834 0.30 1 593 429 66 GLU CB C 30.109 0.30 1 594 429 66 GLU CG C 37.562 0.30 1 595 429 66 GLU N N 117.687 0.30 1 596 430 67 ASN H H 8.274 0.02 1 597 430 67 ASN HA H 4.565 0.02 1 598 430 67 ASN HB2 H 2.983 0.02 2 599 430 67 ASN HB3 H 2.983 0.02 2 600 430 67 ASN C C 178.749 0.30 1 601 430 67 ASN CA C 56.256 0.30 1 602 430 67 ASN CB C 38.366 0.30 1 603 430 67 ASN N N 117.286 0.30 1 604 431 68 ALA H H 8.249 0.02 1 605 431 68 ALA HA H 4.247 0.02 1 606 431 68 ALA HB H 1.385 0.02 1 607 431 68 ALA C C 179.078 0.30 1 608 431 68 ALA CA C 55.469 0.30 1 609 431 68 ALA CB C 19.395 0.30 1 610 431 68 ALA N N 126.535 0.30 1 611 432 69 LEU H H 8.079 0.02 1 612 432 69 LEU HA H 3.991 0.02 1 613 432 69 LEU HB2 H 1.431 0.02 2 614 432 69 LEU HB3 H 2.004 0.02 2 615 432 69 LEU HD1 H 0.955 0.02 4 616 432 69 LEU HD2 H 0.815 0.02 4 617 432 69 LEU C C 177.51 0.30 1 618 432 69 LEU CA C 56.903 0.30 1 619 432 69 LEU CB C 42.494 0.30 1 620 432 69 LEU N N 114.492 0.30 1 621 433 70 ARG H H 7.294 0.02 1 622 433 70 ARG HA H 4.242 0.02 1 623 433 70 ARG HB2 H 2.047 0.02 2 624 433 70 ARG HB3 H 2.047 0.02 2 625 433 70 ARG HG2 H 1.784 0.02 2 626 433 70 ARG HG3 H 2.045 0.02 2 627 433 70 ARG HD2 H 3.296 0.02 2 628 433 70 ARG HD3 H 3.296 0.02 2 629 433 70 ARG C C 176.722 0.30 1 630 433 70 ARG CA C 56.903 0.30 1 631 433 70 ARG CB C 30.797 0.30 1 632 433 70 ARG CG C 28.185 0.30 1 633 433 70 ARG CD C 43.815 0.30 1 634 433 70 ARG N N 115.124 0.30 1 635 434 71 ASP H H 7.760 0.02 1 636 434 71 ASP HA H 4.841 0.02 1 637 434 71 ASP HB2 H 2.557 0.02 2 638 434 71 ASP HB3 H 3.530 0.02 2 639 434 71 ASP C C 175.105 0.30 1 640 434 71 ASP CA C 52.324 0.30 1 641 434 71 ASP CB C 39.447 0.30 1 642 434 71 ASP N N 120.903 0.30 1 643 435 72 LYS H H 7.876 0.02 1 644 435 72 LYS HA H 3.940 0.02 1 645 435 72 LYS HB2 H 1.948 0.02 2 646 435 72 LYS HB3 H 1.948 0.02 2 647 435 72 LYS HG2 H 1.582 0.02 2 648 435 72 LYS HG3 H 1.582 0.02 2 649 435 72 LYS HD2 H 1.693 0.02 2 650 435 72 LYS HD3 H 1.693 0.02 2 651 435 72 LYS HE2 H 3.084 0.02 2 652 435 72 LYS HE3 H 3.084 0.02 2 653 435 72 LYS C C 178.64 0.30 1 654 435 72 LYS CA C 59.248 0.30 1 655 435 72 LYS CB C 32.075 0.30 1 656 435 72 LYS CG C 24.668 0.30 1 657 435 72 LYS CD C 28.771 0.30 1 658 435 72 LYS CE C 42.251 0.30 1 659 435 72 LYS N N 122.945 0.30 1 660 436 73 LYS H H 8.224 0.02 1 661 436 73 LYS HA H 4.178 0.02 1 662 436 73 LYS HB2 H 1.954 0.02 2 663 436 73 LYS HB3 H 1.954 0.02 2 664 436 73 LYS HG2 H 1.469 0.02 2 665 436 73 LYS HG3 H 1.469 0.02 2 666 436 73 LYS HD2 H 1.754 0.02 2 667 436 73 LYS HD3 H 1.754 0.02 2 668 436 73 LYS HE2 H 3.042 0.02 2 669 436 73 LYS HE3 H 3.042 0.02 2 670 436 73 LYS C C 179.571 0.30 1 671 436 73 LYS CA C 59.248 0.30 1 672 436 73 LYS CB C 31.78 0.30 1 673 436 73 LYS CG C 24.668 0.30 1 674 436 73 LYS CD C 29.357 0.30 1 675 436 73 LYS CE C 42.251 0.30 1 676 436 73 LYS N N 118.644 0.30 1 677 437 74 MET H H 7.598 0.02 1 678 437 74 MET HA H 4.285 0.02 1 679 437 74 MET HB2 H 2.182 0.02 2 680 437 74 MET HB3 H 2.182 0.02 2 681 437 74 MET C C 178.448 0.30 1 682 437 74 MET CA C 58.222 0.30 1 683 437 74 MET CB C 31.19 0.30 1 684 437 74 MET N N 122.189 0.30 1 685 438 75 LEU H H 8.288 0.02 1 686 438 75 LEU HA H 4.073 0.02 1 687 438 75 LEU HB2 H 1.488 0.02 2 688 438 75 LEU HB3 H 1.861 0.02 2 689 438 75 LEU HG H 2.019 0.02 1 690 438 75 LEU HD1 H 0.944 0.02 4 691 438 75 LEU HD2 H 0.822 0.02 4 692 438 75 LEU C C 179.681 0.30 1 693 438 75 LEU CA C 58.123 0.30 1 694 438 75 LEU CB C 41.806 0.30 1 695 438 75 LEU CG C 26.231 0.30 1 696 438 75 LEU CD1 C 24.961 0.30 2 697 438 75 LEU CD2 C 24.961 0.30 2 698 438 75 LEU N N 119.301 0.30 1 699 439 76 ASP H H 8.193 0.02 1 700 439 76 ASP HA H 4.504 0.02 1 701 439 76 ASP HB2 H 2.637 0.02 2 702 439 76 ASP HB3 H 2.854 0.02 2 703 439 76 ASP C C 178.092 0.30 1 704 439 76 ASP CA C 57.435 0.30 1 705 439 76 ASP CB C 41.079 0.30 1 706 439 76 ASP N N 118.142 0.30 1 707 440 77 PHE H H 7.750 0.02 1 708 440 77 PHE HA H 4.091 0.02 1 709 440 77 PHE HB2 H 3.185 0.02 2 710 440 77 PHE HB3 H 3.185 0.02 2 711 440 77 PHE HD1 H 7.036 0.02 2 712 440 77 PHE HD2 H 7.036 0.02 2 713 440 77 PHE HE1 H 6.458 0.02 2 714 440 77 PHE HE2 H 6.459 0.02 2 715 440 77 PHE HZ H 7.040 0.02 2 716 440 77 PHE C C 178.667 0.30 1 717 440 77 PHE CA C 61.859 0.30 1 718 440 77 PHE CB C 38.759 0.30 1 719 440 77 PHE N N 119.802 0.30 1 720 441 78 TYR H H 8.358 0.02 1 721 441 78 TYR HA H 4.112 0.02 1 722 441 78 TYR HB2 H 3.366 0.02 2 723 441 78 TYR HB3 H 3.366 0.02 2 724 441 78 TYR HD1 H 7.400 0.02 2 725 441 78 TYR HD2 H 7.403 0.02 2 726 441 78 TYR HE1 H 6.898 0.02 2 727 441 78 TYR HE2 H 6.898 0.02 2 728 441 78 TYR C C 178.53 0.30 1 729 441 78 TYR CA C 63.53 0.30 1 730 441 78 TYR CB C 38.071 0.30 1 731 441 78 TYR N N 117.995 0.30 1 732 442 79 ALA H H 8.787 0.02 1 733 442 79 ALA HA H 4.203 0.02 1 734 442 79 ALA HB H 1.593 0.02 1 735 442 79 ALA C C 181.27 0.30 1 736 442 79 ALA CA C 55.961 0.30 1 737 442 79 ALA CB C 18.019 0.30 1 738 442 79 ALA N N 123.695 0.30 1 739 443 80 LYS H H 7.901 0.02 1 740 443 80 LYS HA H 3.987 0.02 1 741 443 80 LYS HB2 H 1.771 0.02 2 742 443 80 LYS HB3 H 1.771 0.02 2 743 443 80 LYS HG2 H 1.370 0.02 2 744 443 80 LYS HG3 H 1.573 0.02 2 745 443 80 LYS HD2 H 1.601 0.02 2 746 443 80 LYS HD3 H 1.601 0.02 2 747 443 80 LYS HE2 H 2.947 0.02 2 748 443 80 LYS HE3 H 2.947 0.02 2 749 443 80 LYS C C 179.133 0.30 1 750 443 80 LYS CA C 59.248 0.30 1 751 443 80 LYS CB C 31.878 0.30 1 752 443 80 LYS CG C 25.841 0.30 1 753 443 80 LYS CD C 29.357 0.30 1 754 443 80 LYS CE C 42.251 0.30 1 755 443 80 LYS N N 119.243 0.30 1 756 444 81 GLN H H 7.569 0.02 1 757 444 81 GLN HA H 3.860 0.02 1 758 444 81 GLN HB2 H 1.961 0.02 2 759 444 81 GLN HB3 H 1.961 0.02 2 760 444 81 GLN HG2 H 2.112 0.02 2 761 444 81 GLN HG3 H 2.112 0.02 2 762 444 81 GLN HE21 H 7.042 0.02 2 763 444 81 GLN HE22 H 6.962 0.02 2 764 444 81 GLN C C 178.229 0.30 1 765 444 81 GLN CA C 58.713 0.30 1 766 444 81 GLN CB C 29.028 0.30 1 767 444 81 GLN CG C 34.186 0.30 1 768 444 81 GLN N N 119.854 0.30 1 769 444 81 GLN NE2 N 111.797 0.30 1 770 445 82 ARG H H 8.129 0.02 1 771 445 82 ARG HA H 3.313 0.02 1 772 445 82 ARG HB2 H 1.751 0.02 2 773 445 82 ARG HB3 H 1.751 0.02 2 774 445 82 ARG C C 177.6 0.30 1 775 445 82 ARG CA C 58.615 0.30 1 776 445 82 ARG CB C 29.913 0.30 1 777 445 82 ARG CD C 44.299 0.30 1 778 445 82 ARG N N 119.375 0.30 1 779 446 83 ALA H H 7.522 0.02 1 780 446 83 ALA HA H 4.096 0.02 1 781 446 83 ALA HB H 1.443 0.02 1 782 446 83 ALA C C 177.599 0.30 1 783 446 83 ALA CA C 53.307 0.30 1 784 446 83 ALA CB C 18.314 0.30 1 785 446 83 ALA N N 119.672 0.30 1 786 447 84 ALA H H 7.304 0.02 1 787 447 84 ALA HA H 4.268 0.02 1 788 447 84 ALA HB H 1.382 0.02 1 789 447 84 ALA C C 177.434 0.30 1 790 447 84 ALA CA C 52.127 0.30 1 791 447 84 ALA CB C 18.903 0.30 1 792 447 84 ALA N N 119.511 0.30 1 793 448 85 ILE H H 7.346 0.02 1 794 448 85 ILE HA H 4.247 0.02 1 795 448 85 ILE HB H 1.777 0.02 1 796 448 85 ILE HG12 H 1.089 0.02 4 797 448 85 ILE HG13 H 1.371 0.02 4 798 448 85 ILE HG2 H 0.580 0.02 1 799 448 85 ILE HD1 H 0.870 0.02 4 800 448 85 ILE CA C 59.309 0.30 1 801 448 85 ILE CB C 37.938 0.30 1 802 448 85 ILE CG1 C 16.4 0.30 2 803 448 85 ILE CG2 C 12.368 0.30 1 804 448 85 ILE CD1 C 17.05 0.30 1 805 448 85 ILE N N 121.824 0.30 1 806 449 86 PRO HA H 4.400 0.02 1 807 449 86 PRO HB2 H 1.987 0.02 2 808 449 86 PRO HB3 H 2.285 0.02 2 809 449 86 PRO HG2 H 2.055 0.02 2 810 449 86 PRO HG3 H 2.055 0.02 2 811 449 86 PRO HD2 H 3.661 0.02 2 812 449 86 PRO HD3 H 3.944 0.02 2 813 449 86 PRO C C 176.941 0.30 1 814 449 86 PRO CA C 63.333 0.30 1 815 449 86 PRO CB C 31.878 0.30 1 816 449 86 PRO CG C 27.013 0.30 1 817 449 86 PRO CD C 51.042 0.30 1 818 450 87 ARG H H 8.427 0.02 1 819 450 87 ARG HA H 4.364 0.02 1 820 450 87 ARG HB2 H 1.761 0.02 2 821 450 87 ARG HB3 H 1.871 0.02 2 822 450 87 ARG HG2 H 1.651 0.02 2 823 450 87 ARG HG3 H 1.651 0.02 2 824 450 87 ARG HD2 H 3.152 0.02 2 825 450 87 ARG HD3 H 3.152 0.02 2 826 450 87 ARG C C 176.53 0.30 1 827 450 87 ARG CA C 55.731 0.30 1 828 450 87 ARG CB C 30.797 0.30 1 829 450 87 ARG CG C 27.013 0.30 1 830 450 87 ARG CD C 43.423 0.30 1 831 450 87 ARG N N 122.053 0.30 1 832 451 88 SER H H 8.384 0.02 1 833 451 88 SER HA H 4.413 0.02 1 834 451 88 SER HB2 H 3.890 0.02 2 835 451 88 SER HB3 H 3.890 0.02 2 836 451 88 SER C C 174.448 0.30 1 837 451 88 SER CA C 58.32 0.30 1 838 451 88 SER CB C 63.825 0.30 1 839 451 88 SER N N 117.011 0.30 1 840 452 89 GLU H H 8.473 0.02 1 841 452 89 GLU HA H 4.400 0.02 1 842 452 89 GLU HB2 H 1.902 0.02 2 843 452 89 GLU HB3 H 2.147 0.02 2 844 452 89 GLU HG2 H 2.239 0.02 2 845 452 89 GLU HG3 H 2.239 0.02 2 846 452 89 GLU C C 175.626 0.30 1 847 452 89 GLU CA C 56.551 0.30 1 848 452 89 GLU CB C 30.306 0.30 1 849 452 89 GLU CG C 36.233 0.30 1 850 452 89 GLU N N 123.186 0.30 1 851 453 90 SER H H 7.961 0.02 1 852 453 90 SER HA H 4.273 0.02 1 853 453 90 SER HB2 H 3.851 0.02 2 854 453 90 SER HB3 H 3.851 0.02 2 855 453 90 SER CA C 59.834 0.30 1 856 453 90 SER CB C 65.109 0.30 1 857 453 90 SER N N 122.113 0.30 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 6 '6,6' '80,80,80,81,81,81' '110,110,110,111,111,111' '122,122,122' '161,161,161,162,162,162' '185,185,185,186,186,186' '216,216,216,217,217,217' '234,235,236,236,236,237' '326,327,328' '337,338,339,340,341,341' '368,369,370,371,372,372' '406,407,408,409,410,411' '419,420,421,422,423,424' '450,451,452' '522,523,524' '529,529' '607,608,609,610,611,612' '682,683,684,685,686,687' '788,789' '793,794,795' stop_ save_