data_18808 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure, phosphorylation and U2AF65 binding of the Nterminal domain of splicing factor 1 during 3 splice site recognition ; _BMRB_accession_number 18808 _BMRB_flat_file_name bmr18808.str _Entry_type original _Submission_date 2012-10-25 _Accession_date 2012-10-25 _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 Madl Tobias . . 2 Sattler Michael . . 3 Zhang Yun . . 4 Bagdiul Ivona . . 5 Kern Thomas . . 6 Kang Hyun-Seo . . 7 Zou Peijian . . 8 Maeusbacher Nina . . 9 Sieber Stephan A. . 10 Kraemer Angela . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 384 "13C chemical shifts" 468 "15N chemical shifts" 209 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-01-28 original author . stop_ _Original_release_date 2013-01-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure, phosphorylation and U2AF65 binding of the N-terminal domain of splicing factor 1 during 3'-splice site recognition' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23175611 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Yun . . 2 Madl Tobias . . 3 Bagdiul Ivona . . 4 Kern Thomas . . 5 Kang Hyun-Seo . . 6 Zou Peijian . . 7 Maeusbacher Nina . . 8 Sieber Stephan . . 9 Kraemer Angela . . 10 Sattler Michael . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume 41 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1343 _Page_last 1354 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Nterminal domain of splicing factor 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $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 entity_1 _Molecular_mass 16675.199 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 145 _Mol_residue_sequence ; MATGANATPLDFPSKKRKRS RWNQDTMEQKTVIPGMPTVI PPGLTREQERAYIVQLQIED LTRKLRTGDLGIPPNPEDRS PSPEPIYNSEGKRLNTREFR TRKKLEEERHNLITEMVALN PDFKPPADYKPPATRVCDKV MIPQD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ALA 3 3 THR 4 4 GLY 5 5 ALA 6 6 ASN 7 7 ALA 8 8 THR 9 9 PRO 10 10 LEU 11 11 ASP 12 12 PHE 13 13 PRO 14 14 SER 15 15 LYS 16 16 LYS 17 17 ARG 18 18 LYS 19 19 ARG 20 20 SER 21 21 ARG 22 22 TRP 23 23 ASN 24 24 GLN 25 25 ASP 26 26 THR 27 27 MET 28 28 GLU 29 29 GLN 30 30 LYS 31 31 THR 32 32 VAL 33 33 ILE 34 34 PRO 35 35 GLY 36 36 MET 37 37 PRO 38 38 THR 39 39 VAL 40 40 ILE 41 41 PRO 42 42 PRO 43 43 GLY 44 44 LEU 45 45 THR 46 46 ARG 47 47 GLU 48 48 GLN 49 49 GLU 50 50 ARG 51 51 ALA 52 52 TYR 53 53 ILE 54 54 VAL 55 55 GLN 56 56 LEU 57 57 GLN 58 58 ILE 59 59 GLU 60 60 ASP 61 61 LEU 62 62 THR 63 63 ARG 64 64 LYS 65 65 LEU 66 66 ARG 67 67 THR 68 68 GLY 69 69 ASP 70 70 LEU 71 71 GLY 72 72 ILE 73 73 PRO 74 74 PRO 75 75 ASN 76 76 PRO 77 77 GLU 78 78 ASP 79 79 ARG 80 80 SER 81 81 PRO 82 82 SER 83 83 PRO 84 84 GLU 85 85 PRO 86 86 ILE 87 87 TYR 88 88 ASN 89 89 SER 90 90 GLU 91 91 GLY 92 92 LYS 93 93 ARG 94 94 LEU 95 95 ASN 96 96 THR 97 97 ARG 98 98 GLU 99 99 PHE 100 100 ARG 101 101 THR 102 102 ARG 103 103 LYS 104 104 LYS 105 105 LEU 106 106 GLU 107 107 GLU 108 108 GLU 109 109 ARG 110 110 HIS 111 111 ASN 112 112 LEU 113 113 ILE 114 114 THR 115 115 GLU 116 116 MET 117 117 VAL 118 118 ALA 119 119 LEU 120 120 ASN 121 121 PRO 122 122 ASP 123 123 PHE 124 124 LYS 125 125 PRO 126 126 PRO 127 127 ALA 128 128 ASP 129 129 TYR 130 130 LYS 131 131 PRO 132 132 PRO 133 133 ALA 134 134 THR 135 135 ARG 136 136 VAL 137 137 CYS 138 138 ASP 139 139 LYS 140 140 VAL 141 141 MET 142 142 ILE 143 143 PRO 144 144 GLN 145 145 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 18802 entity 82.76 121 98.33 98.33 1.18e-77 PDB 2M09 "Structure, Phosphorylation And U2af65 Binding Of The Nterminal Domain Of Splicing Factor 1 During 3 Splice Site Recognition" 82.76 121 98.33 98.33 1.18e-77 PDB 2M0G "Structure, Phosphorylation And U2af65 Binding Of The Nterminal Domain Of Splicing Factor 1 During 3 Splice Site Recognition" 100.00 145 100.00 100.00 5.04e-100 PDB 4FXX "Structure Of Sf1 Coiled-coil Domain" 73.79 112 100.00 100.00 6.50e-69 DBJ BAA05116 "ZFM1 protein alternatively spliced product [Homo sapiens]" 100.00 548 99.31 99.31 9.25e-94 DBJ BAA05117 "ZFM1 protein [Homo sapiens]" 100.00 623 99.31 99.31 3.60e-93 DBJ BAE01434 "unnamed protein product [Macaca fascicularis]" 100.00 419 99.31 99.31 2.78e-95 DBJ BAE26935 "unnamed protein product [Mus musculus]" 100.00 639 98.62 98.62 9.79e-93 DBJ BAE27661 "unnamed protein product [Mus musculus]" 100.00 639 98.62 98.62 7.91e-93 EMBL CAA03883 "splicing factor SF1 [Homo sapiens]" 100.00 295 99.31 99.31 1.48e-97 EMBL CAA59797 "CW17R [Mus musculus]" 100.00 548 98.62 98.62 9.51e-93 EMBL CAA70018 "SF1-Hl1 isoform [Homo sapiens]" 100.00 639 99.31 99.31 9.87e-94 EMBL CAA70019 "SF1-Bo isoform [Homo sapiens]" 100.00 638 99.31 99.31 2.72e-93 EMBL CAA73359 "CW17 [Mus musculus]" 100.00 653 98.62 98.62 4.78e-92 GB AAB03514 "transcription factor ZFM1 [Homo sapiens]" 100.00 571 99.31 99.31 9.08e-94 GB AAB04033 "transcription factor ZFM1 [Homo sapiens]" 100.00 639 99.31 99.31 1.17e-93 GB AAH08080 "Splicing factor 1 [Homo sapiens]" 100.00 548 99.31 99.31 9.45e-94 GB AAH08724 "Splicing factor 1 [Homo sapiens]" 100.00 548 99.31 99.31 9.45e-94 GB AAH09091 "Sf1 protein [Mus musculus]" 100.00 639 98.62 98.62 8.89e-93 PIR S52735 "CW17R protein - mouse" 100.00 548 98.62 98.62 9.51e-93 REF NP_001075083 "splicing factor 1 [Bos taurus]" 100.00 639 99.31 99.31 9.87e-94 REF NP_001104261 "splicing factor 1 isoform 1 [Mus musculus]" 100.00 639 98.62 98.62 7.91e-93 REF NP_001104263 "splicing factor 1 isoform 1 [Rattus norvegicus]" 100.00 639 98.62 98.62 7.91e-93 REF NP_001162562 "splicing factor 1 [Papio anubis]" 100.00 638 99.31 99.31 2.72e-93 REF NP_001164798 "splicing factor 1 [Oryctolagus cuniculus]" 100.00 638 99.31 99.31 2.58e-93 SP Q15637 "RecName: Full=Splicing factor 1; AltName: Full=Mammalian branch point-binding protein; Short=BBP; Short=mBBP; AltName: Full=Tra" 100.00 639 99.31 99.31 9.87e-94 SP Q64213 "RecName: Full=Splicing factor 1; AltName: Full=CW17; AltName: Full=Mammalian branch point-binding protein; Short=BBP; Short=mBB" 100.00 653 98.62 98.62 6.18e-92 TPG DAA13585 "TPA: splicing factor 1 [Bos taurus]" 100.00 639 99.31 99.31 9.87e-94 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 11976.698 _Mol_thiol_state . _Details . _Residue_count 104 _Mol_residue_sequence ; GHPTEVLCLMNMVLPEELLD DEEYEEIVEDVRDECSKYGL VKSIEIPRPVDGVEVPGCGK IFVEFTSVFDCQKAMQGLTG RKFANRVVVTKYCDPDSYHR RDFW ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 372 GLY 2 373 HIS 3 374 PRO 4 375 THR 5 376 GLU 6 377 VAL 7 378 LEU 8 379 CYS 9 380 LEU 10 381 MET 11 382 ASN 12 383 MET 13 384 VAL 14 385 LEU 15 386 PRO 16 387 GLU 17 388 GLU 18 389 LEU 19 390 LEU 20 391 ASP 21 392 ASP 22 393 GLU 23 394 GLU 24 395 TYR 25 396 GLU 26 397 GLU 27 398 ILE 28 399 VAL 29 400 GLU 30 401 ASP 31 402 VAL 32 403 ARG 33 404 ASP 34 405 GLU 35 406 CYS 36 407 SER 37 408 LYS 38 409 TYR 39 410 GLY 40 411 LEU 41 412 VAL 42 413 LYS 43 414 SER 44 415 ILE 45 416 GLU 46 417 ILE 47 418 PRO 48 419 ARG 49 420 PRO 50 421 VAL 51 422 ASP 52 423 GLY 53 424 VAL 54 425 GLU 55 426 VAL 56 427 PRO 57 428 GLY 58 429 CYS 59 430 GLY 60 431 LYS 61 432 ILE 62 433 PHE 63 434 VAL 64 435 GLU 65 436 PHE 66 437 THR 67 438 SER 68 439 VAL 69 440 PHE 70 441 ASP 71 442 CYS 72 443 GLN 73 444 LYS 74 445 ALA 75 446 MET 76 447 GLN 77 448 GLY 78 449 LEU 79 450 THR 80 451 GLY 81 452 ARG 82 453 LYS 83 454 PHE 84 455 ALA 85 456 ASN 86 457 ARG 87 458 VAL 88 459 VAL 89 460 VAL 90 461 THR 91 462 LYS 92 463 TYR 93 464 CYS 94 465 ASP 95 466 PRO 96 467 ASP 97 468 SER 98 469 TYR 99 470 HIS 100 471 ARG 101 472 ARG 102 473 ASP 103 474 PHE 104 475 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 19034 U2AF 100.00 105 100.00 100.00 2.48e-69 PDB 1O0P "Solution Structure Of The Third Rna Recognition Motif (Rrm) Of U2af65 In Complex With An N-Terminal Sf1 Peptide" 99.04 104 100.00 100.00 1.46e-68 PDB 1OPI "Solution Structure Of The Third Rna Recognition Motif (Rrm) Of U2af65 In Complex With An N-Terminal Sf1 Peptide" 100.00 104 100.00 100.00 1.87e-69 PDB 2M0G "Structure, Phosphorylation And U2af65 Binding Of The Nterminal Domain Of Splicing Factor 1 During 3 Splice Site Recognition" 100.00 104 100.00 100.00 1.87e-69 PDB 2M52 "Nmr Structure Of The Third Rna Recognition Motif (rrm) Of U2 Small Nuclear Ribonucleoprotein Auxiliary Factor (u2af) 2" 100.00 105 100.00 100.00 2.48e-69 PDB 3V4M "Crystal Structure Of A Rna Binding Domain Of A U2 Small Nuclear Ribonucleoprotein Auxiliary Factor 2 (U2af) From Mus Musculus A" 100.00 105 97.12 97.12 2.22e-66 PDB 4FXW "Structure Of Phosphorylated Sf1 Complex With U2af65-uhm Domain" 97.12 106 97.03 97.03 2.60e-63 DBJ BAC37309 "unnamed protein product [Mus musculus]" 100.00 475 100.00 100.00 3.76e-68 DBJ BAG70075 "U2 small nuclear RNA auxiliary factor 2 isoform b [Homo sapiens]" 100.00 471 100.00 100.00 3.43e-68 DBJ BAG70201 "U2 small nuclear RNA auxiliary factor 2 isoform b [Homo sapiens]" 100.00 471 100.00 100.00 3.43e-68 DBJ BAI45669 "U2 small nuclear RNA auxiliary factor 2 [synthetic construct]" 100.00 471 100.00 100.00 3.51e-68 EMBL CAA45409 "splicing factor U2AF [Homo sapiens]" 100.00 475 100.00 100.00 3.45e-68 EMBL CAA45874 "splicing factor U2AF [Mus musculus]" 100.00 475 100.00 100.00 3.76e-68 EMBL CAA45875 "unnamed protein product [Mus musculus]" 100.00 492 100.00 100.00 5.05e-68 GB AAH07487 "U2 small nuclear ribonucleoprotein auxiliary factor (U2AF) 2 [Mus musculus]" 100.00 306 100.00 100.00 1.27e-69 GB AAH08740 "U2 small nuclear RNA auxiliary factor 2 [Homo sapiens]" 100.00 471 100.00 100.00 3.51e-68 GB AAH30574 "U2 small nuclear RNA auxiliary factor 2 [Homo sapiens]" 100.00 471 100.00 100.00 3.51e-68 GB AAH43071 "U2af2 protein [Mus musculus]" 100.00 471 100.00 100.00 3.51e-68 GB AAH89996 "U2af2 protein, partial [Rattus norvegicus]" 84.62 88 100.00 100.00 2.08e-56 PRF 1805352A "splicing factor U2AF:SUBUNIT=large" 100.00 475 100.00 100.00 3.76e-68 REF NP_001012496 "splicing factor U2AF 65 kDa subunit isoform b [Homo sapiens]" 100.00 471 100.00 100.00 3.51e-68 REF NP_001068804 "splicing factor U2AF 65 kDa subunit [Bos taurus]" 100.00 475 99.04 99.04 1.82e-67 REF NP_001192160 "splicing factor U2AF 65 kDa subunit isoform 1 [Mus musculus]" 100.00 475 100.00 100.00 3.76e-68 REF NP_009210 "splicing factor U2AF 65 kDa subunit isoform a [Homo sapiens]" 100.00 475 100.00 100.00 3.45e-68 REF NP_598432 "splicing factor U2AF 65 kDa subunit isoform 2 [Mus musculus]" 100.00 471 100.00 100.00 3.51e-68 SP P26368 "RecName: Full=Splicing factor U2AF 65 kDa subunit; AltName: Full=U2 auxiliary factor 65 kDa subunit; Short=hU2AF(65); Short=hU2" 100.00 475 100.00 100.00 3.45e-68 SP P26369 "RecName: Full=Splicing factor U2AF 65 kDa subunit; AltName: Full=U2 auxiliary factor 65 kDa subunit; AltName: Full=U2 snRNP aux" 100.00 475 100.00 100.00 3.76e-68 TPG DAA19368 "TPA: U2 (RNU2) small nuclear RNA auxiliary factor 2 [Bos taurus]" 100.00 475 99.04 99.04 1.82e-67 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Humans 9606 Eukaryota Metazoa Homo sapiens $entity_2 Humans 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . petM11 $entity_2 'recombinant technology' . Escherichia coli . petM11 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 20 mM sodium phosphate (pH 6.5), 50 mM NaCl, 0.1% sodium azide, 1mM DTT and 1 mM EDTA ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $assembly . uM 100 600 [U-15N] $assembly . uM 100 600 '[U-13C; U-15N]' $assembly . uM 100 600 '[U-13C; U-15N; U-2H]' 'sodium phosphate' 20 mM . . 'natural abundance' NaCl 50 mM . . 'natural abundance' 'sodium azide' 0.1 % . . 'natural abundance' DTT 1 mM . . 'natural abundance' EDTA 1 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 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_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 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_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_10 _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' 70 . mM 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 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H NOESY' '3D CBCA(CO)NH' '3D HNCA' '3D HNCACB' '3D HCCH-TOCSY' '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_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET H H 8.502 0.005 1 2 1 1 MET CA C 55.142 0.064 1 3 1 1 MET CB C 32.080 0.000 1 4 1 1 MET N N 120.592 0.034 1 5 3 3 THR H H 8.283 0.005 1 6 3 3 THR HA H 4.220 0.000 1 7 3 3 THR HB H 4.200 0.000 1 8 3 3 THR CA C 61.481 0.087 1 9 3 3 THR CB C 69.427 0.034 1 10 3 3 THR N N 118.281 0.043 1 11 4 4 GLY H H 8.445 0.002 1 12 4 4 GLY CA C 44.811 0.040 1 13 4 4 GLY N N 111.418 0.051 1 14 5 5 ALA H H 8.229 0.004 1 15 5 5 ALA HA H 4.324 0.030 1 16 5 5 ALA HB H 1.376 0.000 1 17 5 5 ALA CA C 52.237 0.104 1 18 5 5 ALA CB C 18.688 0.317 1 19 5 5 ALA N N 123.764 0.070 1 20 6 6 ASN H H 8.426 0.003 1 21 6 6 ASN HA H 4.672 0.000 1 22 6 6 ASN CA C 52.760 0.097 1 23 6 6 ASN CB C 38.294 0.013 1 24 6 6 ASN N N 117.534 0.020 1 25 7 7 ALA H H 8.171 0.007 1 26 7 7 ALA HA H 4.375 0.022 1 27 7 7 ALA HB H 1.387 0.000 1 28 7 7 ALA CA C 52.033 0.082 1 29 7 7 ALA CB C 18.611 0.133 1 30 7 7 ALA N N 124.230 0.047 1 31 8 8 THR H H 8.211 0.005 1 32 8 8 THR HA H 4.613 0.027 1 33 8 8 THR HB H 4.168 0.012 1 34 8 8 THR HG2 H 1.266 0.000 1 35 8 8 THR CA C 59.445 0.090 1 36 8 8 THR CB C 69.200 0.094 1 37 8 8 THR N N 116.291 0.086 1 38 9 9 PRO CA C 62.885 0.015 1 39 9 9 PRO CB C 31.241 0.000 1 40 10 10 LEU H H 8.245 0.004 1 41 10 10 LEU HA H 4.257 0.000 1 42 10 10 LEU HD2 H 0.925 0.003 1 43 10 10 LEU CA C 54.751 0.064 1 44 10 10 LEU CD2 C 24.580 0.040 1 45 10 10 LEU N N 121.874 0.055 1 46 11 11 ASP H H 8.091 0.005 1 47 11 11 ASP CA C 53.652 0.066 1 48 11 11 ASP CB C 40.760 0.014 1 49 11 11 ASP N N 120.266 0.024 1 50 12 12 PHE H H 8.058 0.005 1 51 12 12 PHE CA C 55.502 0.041 1 52 12 12 PHE CB C 38.370 0.000 1 53 12 12 PHE N N 121.243 0.031 1 54 13 13 PRO CA C 63.035 0.000 1 55 13 13 PRO CB C 31.024 0.000 1 56 14 14 SER H H 8.301 0.003 1 57 14 14 SER CA C 58.010 0.035 1 58 14 14 SER CB C 63.227 0.023 1 59 14 14 SER N N 115.993 0.037 1 60 15 15 LYS H H 8.319 0.005 1 61 15 15 LYS CA C 55.871 0.001 1 62 15 15 LYS CB C 32.035 0.000 1 63 15 15 LYS N N 123.610 0.040 1 64 18 18 LYS CB C 32.178 0.000 1 65 19 19 ARG H H 8.327 0.004 1 66 19 19 ARG CA C 55.272 0.048 1 67 19 19 ARG CB C 30.231 0.013 1 68 19 19 ARG N N 121.722 0.023 1 69 20 20 SER H H 8.455 0.002 1 70 20 20 SER CA C 56.632 0.031 1 71 20 20 SER CB C 63.767 0.014 1 72 20 20 SER N N 116.915 0.034 1 73 21 21 ARG H H 10.106 0.016 1 74 21 21 ARG CA C 56.363 0.000 1 75 21 21 ARG CB C 27.800 0.000 1 76 21 21 ARG N N 128.321 0.049 1 77 22 22 TRP H H 8.077 0.011 1 78 22 22 TRP HE1 H 9.200 0.014 1 79 22 22 TRP CA C 57.297 0.003 1 80 22 22 TRP CB C 28.494 0.013 1 81 22 22 TRP N N 122.075 0.046 1 82 22 22 TRP NE1 N 127.695 0.057 1 83 23 23 ASN H H 8.817 0.004 1 84 23 23 ASN HD21 H 7.181 0.005 1 85 23 23 ASN HD22 H 7.836 0.004 1 86 23 23 ASN CA C 53.861 0.074 1 87 23 23 ASN CB C 38.205 0.021 1 88 23 23 ASN N N 122.985 0.029 1 89 23 23 ASN ND2 N 114.806 0.153 1 90 24 24 GLN H H 8.795 0.004 1 91 24 24 GLN CA C 55.338 0.034 1 92 24 24 GLN CB C 28.621 0.042 1 93 24 24 GLN N N 122.244 0.050 1 94 25 25 ASP H H 8.612 0.007 1 95 25 25 ASP CA C 53.994 0.049 1 96 25 25 ASP CB C 40.463 0.001 1 97 25 25 ASP N N 122.220 0.042 1 98 26 26 THR H H 8.158 0.012 1 99 26 26 THR CA C 61.524 0.009 1 100 26 26 THR CB C 69.198 0.013 1 101 26 26 THR N N 114.228 0.040 1 102 27 27 MET H H 8.438 0.005 1 103 27 27 MET CA C 55.546 0.000 1 104 27 27 MET CB C 31.644 0.000 1 105 27 27 MET N N 121.829 0.035 1 106 29 29 GLN HE21 H 6.872 0.000 1 107 29 29 GLN HE22 H 7.567 0.010 1 108 29 29 GLN NE2 N 112.774 0.182 1 109 30 30 LYS CA C 55.776 0.000 1 110 30 30 LYS CB C 32.174 0.000 1 111 31 31 THR H H 8.214 0.005 1 112 31 31 THR HB H 4.087 0.000 1 113 31 31 THR HG2 H 1.195 0.000 1 114 31 31 THR CA C 61.760 0.102 1 115 31 31 THR CB C 69.262 0.026 1 116 31 31 THR N N 116.696 0.093 1 117 32 32 VAL H H 8.262 0.020 1 118 32 32 VAL HG1 H 0.905 0.015 1 119 32 32 VAL HG2 H 0.863 0.000 1 120 32 32 VAL CA C 61.964 0.067 1 121 32 32 VAL CG1 C 20.361 0.003 1 122 32 32 VAL CG2 C 20.761 0.011 1 123 32 32 VAL N N 124.581 0.182 1 124 33 33 ILE H H 8.606 0.019 1 125 33 33 ILE HD1 H 0.839 0.002 1 126 33 33 ILE CA C 57.573 0.050 1 127 33 33 ILE CD1 C 12.154 0.000 1 128 33 33 ILE N N 128.095 0.047 1 129 34 34 PRO CA C 63.255 0.026 1 130 34 34 PRO CB C 31.086 0.000 1 131 35 35 GLY H H 8.468 0.017 1 132 35 35 GLY CA C 44.668 0.015 1 133 35 35 GLY N N 110.169 0.204 1 134 36 36 MET H H 8.235 0.005 1 135 36 36 MET HA H 4.833 0.000 1 136 36 36 MET CA C 52.739 0.000 1 137 36 36 MET CB C 32.162 0.000 1 138 36 36 MET N N 121.185 0.086 1 139 38 38 THR H H 8.286 0.001 1 140 38 38 THR N N 113.487 0.024 1 141 39 39 VAL HG1 H 0.821 0.009 1 142 39 39 VAL HG2 H 0.862 0.000 1 143 39 39 VAL CA C 61.780 0.000 1 144 39 39 VAL CG1 C 20.565 0.000 1 145 39 39 VAL CG2 C 20.749 0.000 1 146 40 40 ILE H H 8.254 0.046 1 147 40 40 ILE HD1 H 0.717 0.010 1 148 40 40 ILE CB C 36.993 0.000 1 149 40 40 ILE CD1 C 11.589 0.073 1 150 40 40 ILE N N 127.358 0.096 1 151 42 42 PRO CA C 62.198 0.042 1 152 42 42 PRO CB C 31.440 0.000 1 153 43 43 GLY H H 8.405 0.007 1 154 43 43 GLY CA C 45.443 0.034 1 155 43 43 GLY N N 107.143 0.042 1 156 44 44 LEU H H 8.148 0.007 1 157 44 44 LEU HD1 H 0.716 0.024 1 158 44 44 LEU HD2 H 0.649 0.001 1 159 44 44 LEU CA C 54.142 0.016 1 160 44 44 LEU CD1 C 21.606 0.035 1 161 44 44 LEU CD2 C 25.259 0.012 1 162 44 44 LEU N N 120.813 0.023 1 163 45 45 THR H H 8.571 0.007 1 164 45 45 THR HB H 4.711 0.000 1 165 45 45 THR HG2 H 1.297 0.006 1 166 45 45 THR CA C 60.668 0.051 1 167 45 45 THR CB C 70.540 0.056 1 168 45 45 THR CG2 C 20.896 0.049 1 169 45 45 THR N N 113.080 0.032 1 170 46 46 ARG H H 8.814 0.007 1 171 46 46 ARG CA C 59.422 0.073 1 172 46 46 ARG CB C 28.617 0.000 1 173 46 46 ARG N N 120.920 0.026 1 174 47 47 GLU H H 8.836 0.022 1 175 47 47 GLU CA C 59.797 0.023 1 176 47 47 GLU CB C 28.200 0.000 1 177 47 47 GLU N N 119.131 0.026 1 178 48 48 GLN H H 7.758 0.011 1 179 48 48 GLN HE21 H 6.799 0.009 1 180 48 48 GLN HE22 H 7.548 0.012 1 181 48 48 GLN CA C 57.803 0.069 1 182 48 48 GLN CB C 28.555 0.000 1 183 48 48 GLN CG C 33.608 0.000 1 184 48 48 GLN N N 119.702 0.058 1 185 48 48 GLN NE2 N 110.743 0.192 1 186 49 49 GLU H H 8.885 0.023 1 187 49 49 GLU CA C 59.663 0.022 1 188 49 49 GLU CB C 28.792 0.000 1 189 49 49 GLU N N 122.252 0.071 1 190 50 50 ARG H H 7.925 0.014 1 191 50 50 ARG CA C 57.785 0.029 1 192 50 50 ARG CB C 27.889 0.057 1 193 50 50 ARG N N 118.823 0.069 1 194 51 51 ALA H H 7.978 0.005 1 195 51 51 ALA HB H 1.451 0.000 1 196 51 51 ALA CA C 54.557 0.015 1 197 51 51 ALA CB C 17.465 0.198 1 198 51 51 ALA N N 119.205 0.079 1 199 52 52 TYR H H 7.976 0.000 1 200 52 52 TYR CA C 61.401 0.000 1 201 52 52 TYR N N 119.802 0.000 1 202 53 53 ILE H H 7.934 0.008 1 203 53 53 ILE HG2 H 0.945 0.008 1 204 53 53 ILE HD1 H 0.952 0.015 1 205 53 53 ILE CA C 63.981 0.049 1 206 53 53 ILE CB C 37.334 0.000 1 207 53 53 ILE CG2 C 16.779 0.000 1 208 53 53 ILE CD1 C 13.406 0.206 1 209 53 53 ILE N N 118.566 0.053 1 210 54 54 VAL H H 8.563 0.006 1 211 54 54 VAL HA H 3.531 0.000 1 212 54 54 VAL HG1 H 0.884 0.007 1 213 54 54 VAL HG2 H 0.811 0.003 1 214 54 54 VAL CA C 66.363 0.000 1 215 54 54 VAL CG1 C 22.954 0.075 1 216 54 54 VAL CG2 C 23.325 0.004 1 217 54 54 VAL N N 121.327 0.029 1 218 55 55 GLN H H 8.207 0.015 1 219 55 55 GLN HE21 H 6.920 0.008 1 220 55 55 GLN HE22 H 7.409 0.005 1 221 55 55 GLN CA C 59.584 0.065 1 222 55 55 GLN CB C 27.312 0.000 1 223 55 55 GLN CG C 33.746 0.039 1 224 55 55 GLN N N 119.475 0.039 1 225 55 55 GLN NE2 N 111.039 0.207 1 226 56 56 LEU H H 7.780 0.014 1 227 56 56 LEU HD1 H 0.765 0.002 1 228 56 56 LEU HD2 H 0.796 0.008 1 229 56 56 LEU CD1 C 23.595 0.081 1 230 56 56 LEU CD2 C 26.402 0.166 1 231 56 56 LEU N N 120.914 0.073 1 232 57 57 GLN H H 8.363 0.004 1 233 57 57 GLN HE21 H 6.603 0.012 1 234 57 57 GLN HE22 H 7.162 0.007 1 235 57 57 GLN CA C 58.722 0.000 1 236 57 57 GLN N N 122.652 0.025 1 237 57 57 GLN NE2 N 108.878 0.159 1 238 58 58 ILE H H 8.876 0.009 1 239 58 58 ILE HD1 H 0.543 0.006 1 240 58 58 ILE CA C 66.631 0.068 1 241 58 58 ILE CD1 C 14.692 0.052 1 242 58 58 ILE N N 120.955 0.057 1 243 59 59 GLU H H 8.365 0.001 1 244 59 59 GLU CA C 59.308 0.061 1 245 59 59 GLU CB C 29.193 0.000 1 246 59 59 GLU N N 122.355 0.084 1 247 61 61 LEU HD1 H 0.985 0.007 1 248 61 61 LEU HD2 H 0.880 0.014 1 249 61 61 LEU CA C 57.885 0.081 1 250 61 61 LEU CD1 C 23.680 0.023 1 251 61 61 LEU CD2 C 25.892 0.062 1 252 62 62 THR H H 8.417 0.006 1 253 62 62 THR HA H 3.804 0.000 1 254 62 62 THR HB H 4.457 0.004 1 255 62 62 THR HG2 H 1.287 0.001 1 256 62 62 THR CA C 67.067 0.033 1 257 62 62 THR CB C 68.378 0.004 1 258 62 62 THR CG2 C 20.463 0.088 1 259 62 62 THR N N 115.812 0.038 1 260 65 65 LEU H H 8.196 0.006 1 261 65 65 LEU HD1 H 1.005 0.003 1 262 65 65 LEU HD2 H 0.733 0.006 1 263 65 65 LEU CA C 56.765 0.000 1 264 65 65 LEU CG C 24.508 0.013 1 265 65 65 LEU CD1 C 23.477 0.031 1 266 65 65 LEU CD2 C 24.494 0.034 1 267 65 65 LEU N N 118.411 0.049 1 268 66 66 ARG H H 8.199 0.009 1 269 66 66 ARG CA C 57.751 0.000 1 270 66 66 ARG CB C 29.682 0.000 1 271 66 66 ARG N N 119.024 0.027 1 272 67 67 THR H H 7.993 0.007 1 273 67 67 THR HA H 4.357 0.000 1 274 67 67 THR HB H 4.347 0.000 1 275 67 67 THR HG2 H 1.307 0.014 1 276 67 67 THR CA C 62.199 0.069 1 277 67 67 THR CB C 70.266 0.012 1 278 67 67 THR CG2 C 20.771 0.167 1 279 67 67 THR N N 109.711 0.172 1 280 68 68 GLY H H 8.065 0.009 1 281 68 68 GLY CA C 45.519 0.044 1 282 68 68 GLY N N 110.782 0.042 1 283 69 69 ASP H H 8.096 0.021 1 284 69 69 ASP CA C 53.196 0.048 1 285 69 69 ASP CB C 39.719 0.016 1 286 69 69 ASP N N 121.620 0.018 1 287 70 70 LEU H H 8.023 0.005 1 288 70 70 LEU HD1 H 0.735 0.005 1 289 70 70 LEU HD2 H 0.921 0.000 1 290 70 70 LEU CA C 54.820 0.049 1 291 70 70 LEU CD1 C 22.534 0.029 1 292 70 70 LEU CD2 C 25.696 0.067 1 293 70 70 LEU N N 120.862 0.026 1 294 71 71 GLY H H 8.433 0.014 1 295 71 71 GLY CA C 45.026 0.023 1 296 71 71 GLY N N 108.143 0.046 1 297 72 72 ILE H H 7.863 0.010 1 298 72 72 ILE HG12 H 1.080 0.000 1 299 72 72 ILE HD1 H 0.829 0.003 1 300 72 72 ILE CA C 58.132 0.046 1 301 72 72 ILE CB C 37.749 0.000 1 302 72 72 ILE CG1 C 26.581 0.000 1 303 72 72 ILE CD1 C 12.470 0.027 1 304 72 72 ILE N N 121.288 0.074 1 305 73 73 PRO HA H 4.665 0.000 1 306 73 73 PRO CA C 61.094 0.000 1 307 74 74 PRO CA C 62.599 0.002 1 308 74 74 PRO CB C 31.140 0.000 1 309 75 75 ASN H H 8.476 0.003 1 310 75 75 ASN HA H 4.972 0.000 1 311 75 75 ASN HD22 H 7.700 0.006 1 312 75 75 ASN CA C 50.708 0.103 1 313 75 75 ASN CB C 38.220 0.000 1 314 75 75 ASN N N 119.457 0.021 1 315 75 75 ASN ND2 N 113.541 0.043 1 316 76 76 PRO HA H 4.331 0.000 1 317 76 76 PRO CA C 63.643 0.068 1 318 76 76 PRO CB C 31.191 0.000 1 319 77 77 GLU H H 8.491 0.005 1 320 77 77 GLU HA H 4.223 0.000 1 321 77 77 GLU CA C 56.457 0.062 1 322 77 77 GLU CB C 28.811 0.004 1 323 77 77 GLU N N 118.567 0.034 1 324 78 78 ASP H H 8.015 0.013 1 325 78 78 ASP CA C 54.073 0.042 1 326 78 78 ASP CB C 40.455 0.038 1 327 78 78 ASP N N 120.557 0.022 1 328 79 79 ARG H H 8.120 0.029 1 329 79 79 ARG CA C 55.406 0.042 1 330 79 79 ARG CB C 29.636 0.011 1 331 79 79 ARG N N 121.090 0.105 1 332 80 80 SER H H 8.337 0.004 1 333 80 80 SER HA H 4.704 0.000 1 334 80 80 SER HB2 H 3.841 0.000 1 335 80 80 SER HB3 H 3.887 0.000 1 336 80 80 SER CA C 56.232 0.125 1 337 80 80 SER CB C 62.761 0.124 1 338 80 80 SER N N 118.342 0.022 1 339 81 81 PRO CA C 62.870 0.026 1 340 81 81 PRO CB C 31.134 0.000 1 341 82 82 SER H H 8.358 0.003 1 342 82 82 SER HA H 4.726 0.000 1 343 82 82 SER HB2 H 3.831 0.000 1 344 82 82 SER HB3 H 3.831 0.000 1 345 82 82 SER CA C 55.808 0.016 1 346 82 82 SER CB C 62.903 0.060 1 347 82 82 SER N N 117.424 0.019 1 348 83 83 PRO CA C 62.778 0.000 1 349 84 84 GLU H H 8.295 0.002 1 350 84 84 GLU HA H 4.539 0.000 1 351 84 84 GLU CA C 53.934 0.039 1 352 84 84 GLU CB C 28.861 0.000 1 353 84 84 GLU N N 122.184 0.014 1 354 85 85 PRO CA C 62.675 0.020 1 355 85 85 PRO CB C 31.123 0.000 1 356 86 86 ILE H H 8.052 0.006 1 357 86 86 ILE HG12 H 1.080 0.000 1 358 86 86 ILE HG13 H 1.388 0.000 1 359 86 86 ILE HG2 H 0.760 0.000 1 360 86 86 ILE HD1 H 0.813 0.021 1 361 86 86 ILE CA C 60.553 0.063 1 362 86 86 ILE CB C 38.305 0.000 1 363 86 86 ILE CG1 C 26.812 0.013 1 364 86 86 ILE CG2 C 17.187 0.000 1 365 86 86 ILE CD1 C 12.612 0.026 1 366 86 86 ILE N N 120.522 0.039 1 367 87 87 TYR H H 8.272 0.022 1 368 87 87 TYR HA H 4.905 0.000 1 369 87 87 TYR CA C 56.744 0.106 1 370 87 87 TYR CB C 39.324 0.010 1 371 87 87 TYR N N 123.178 0.114 1 372 88 88 ASN H H 8.466 0.007 1 373 88 88 ASN HA H 4.801 0.000 1 374 88 88 ASN HD21 H 7.006 0.019 1 375 88 88 ASN HD22 H 7.705 0.006 1 376 88 88 ASN CA C 51.734 0.073 1 377 88 88 ASN CB C 38.209 0.256 1 378 88 88 ASN N N 120.123 0.049 1 379 88 88 ASN ND2 N 112.547 0.240 1 380 89 89 SER H H 8.460 0.007 1 381 89 89 SER HA H 4.276 0.000 1 382 89 89 SER HB2 H 3.883 0.000 1 383 89 89 SER HB3 H 3.961 0.000 1 384 89 89 SER CA C 59.589 0.060 1 385 89 89 SER CB C 62.695 0.019 1 386 89 89 SER N N 115.872 0.086 1 387 90 90 GLU CA C 56.320 0.058 1 388 90 90 GLU CB C 29.074 0.000 1 389 91 91 GLY H H 8.245 0.004 1 390 91 91 GLY CA C 45.175 0.041 1 391 91 91 GLY N N 108.520 0.041 1 392 92 92 LYS H H 8.022 0.006 1 393 92 92 LYS CA C 55.393 0.025 1 394 92 92 LYS CB C 32.047 0.012 1 395 92 92 LYS N N 120.880 0.026 1 396 93 93 ARG H H 8.476 0.004 1 397 93 93 ARG HA H 4.230 0.000 1 398 93 93 ARG CA C 55.894 0.149 1 399 93 93 ARG CB C 30.480 0.571 1 400 93 93 ARG N N 123.484 0.027 1 401 94 94 LEU H H 8.391 0.009 1 402 94 94 LEU HA H 4.323 0.000 1 403 94 94 LEU HD1 H 0.799 0.005 1 404 94 94 LEU HD2 H 0.840 0.010 1 405 94 94 LEU CA C 54.606 0.002 1 406 94 94 LEU CD1 C 23.052 0.033 1 407 94 94 LEU CD2 C 24.726 0.016 1 408 94 94 LEU N N 124.336 0.071 1 409 95 95 ASN H H 8.533 0.004 1 410 95 95 ASN HA H 4.793 0.000 1 411 95 95 ASN HD21 H 7.012 0.013 1 412 95 95 ASN HD22 H 7.712 0.009 1 413 95 95 ASN CA C 52.490 0.079 1 414 95 95 ASN CB C 38.070 0.141 1 415 95 95 ASN N N 119.662 0.047 1 416 95 95 ASN ND2 N 113.210 0.174 1 417 96 96 THR H H 8.128 0.004 1 418 96 96 THR CA C 62.469 0.013 1 419 96 96 THR N N 114.180 0.046 1 420 97 97 ARG H H 8.626 0.013 1 421 97 97 ARG CA C 58.053 0.000 1 422 97 97 ARG N N 122.577 0.145 1 423 98 98 GLU H H 8.607 0.003 1 424 98 98 GLU CA C 58.320 0.059 1 425 98 98 GLU N N 121.594 0.041 1 426 100 100 ARG CA C 58.113 0.000 1 427 101 101 THR H H 8.091 0.002 1 428 101 101 THR HA H 3.987 0.024 1 429 101 101 THR HG2 H 1.261 0.002 1 430 101 101 THR CA C 64.627 0.235 1 431 101 101 THR CG2 C 21.596 0.004 1 432 101 101 THR N N 115.806 0.053 1 433 102 102 ARG H H 8.430 0.022 1 434 102 102 ARG CA C 60.055 0.037 1 435 102 102 ARG N N 122.017 0.046 1 436 103 103 LYS H H 7.975 0.012 1 437 103 103 LYS CA C 58.573 0.005 1 438 103 103 LYS N N 117.689 0.057 1 439 104 104 LYS H H 7.674 0.014 1 440 104 104 LYS CA C 58.500 0.016 1 441 104 104 LYS CB C 31.083 0.000 1 442 104 104 LYS N N 119.765 0.020 1 443 105 105 LEU H H 8.120 0.018 1 444 105 105 LEU HD1 H 0.856 0.003 1 445 105 105 LEU HD2 H 0.854 0.003 1 446 105 105 LEU CA C 57.813 0.047 1 447 105 105 LEU CD1 C 22.624 0.003 1 448 105 105 LEU CD2 C 25.927 0.014 1 449 105 105 LEU N N 120.812 0.047 1 450 106 106 GLU H H 8.707 0.007 1 451 106 106 GLU CA C 59.150 0.035 1 452 106 106 GLU CB C 29.012 0.000 1 453 106 106 GLU N N 118.877 0.015 1 454 107 107 GLU H H 8.357 0.012 1 455 107 107 GLU N N 122.176 0.006 1 456 108 108 GLU H H 8.322 0.002 1 457 108 108 GLU N N 121.565 0.005 1 458 109 109 ARG H H 8.613 0.007 1 459 109 109 ARG N N 118.431 0.033 1 460 110 110 HIS H H 8.541 0.007 1 461 110 110 HIS CA C 60.031 0.048 1 462 110 110 HIS N N 119.577 0.011 1 463 111 111 ASN H H 8.401 0.004 1 464 111 111 ASN HD21 H 7.123 0.009 1 465 111 111 ASN HD22 H 7.717 0.018 1 466 111 111 ASN CB C 36.981 0.011 1 467 111 111 ASN N N 119.551 0.033 1 468 111 111 ASN ND2 N 112.831 0.241 1 469 112 112 LEU H H 8.088 0.016 1 470 112 112 LEU HD1 H 0.942 0.002 1 471 112 112 LEU HD2 H 0.896 0.007 1 472 112 112 LEU CA C 57.434 0.091 1 473 112 112 LEU CD1 C 22.303 0.026 1 474 112 112 LEU CD2 C 27.212 0.040 1 475 112 112 LEU N N 121.995 0.043 1 476 113 113 ILE H H 8.527 0.011 1 477 113 113 ILE HG2 H 0.604 0.015 1 478 113 113 ILE HD1 H 0.278 0.008 1 479 113 113 ILE CA C 65.489 0.043 1 480 113 113 ILE CG2 C 16.683 0.000 1 481 113 113 ILE CD1 C 13.712 0.056 1 482 113 113 ILE N N 121.510 0.044 1 483 114 114 THR H H 8.102 0.007 1 484 114 114 THR HA H 3.748 0.001 1 485 114 114 THR HB H 4.248 0.008 1 486 114 114 THR HG2 H 1.145 0.000 1 487 114 114 THR CA C 66.173 0.084 1 488 114 114 THR CB C 68.210 0.000 1 489 114 114 THR CG2 C 20.847 0.093 1 490 114 114 THR N N 115.127 0.073 1 491 115 115 GLU H H 7.473 0.015 1 492 115 115 GLU CA C 58.663 0.196 1 493 115 115 GLU CB C 28.390 0.000 1 494 115 115 GLU N N 123.316 0.034 1 495 116 116 MET H H 8.442 0.004 1 496 116 116 MET CA C 56.561 0.000 1 497 116 116 MET N N 119.934 0.068 1 498 117 117 VAL H H 8.332 0.005 1 499 117 117 VAL HA H 3.946 0.000 1 500 117 117 VAL HG1 H 1.062 0.002 1 501 117 117 VAL HG2 H 1.165 0.012 1 502 117 117 VAL CA C 61.989 0.000 1 503 117 117 VAL CG1 C 21.049 0.030 1 504 117 117 VAL CG2 C 22.131 0.129 1 505 117 117 VAL N N 117.688 0.200 1 506 118 118 ALA H H 7.143 0.007 1 507 118 118 ALA HA H 4.173 0.000 1 508 118 118 ALA HB H 1.496 0.000 1 509 118 118 ALA CA C 53.531 0.092 1 510 118 118 ALA CB C 17.606 0.064 1 511 118 118 ALA N N 120.568 0.054 1 512 119 119 LEU H H 7.585 0.008 1 513 119 119 LEU HD1 H 0.906 0.001 1 514 119 119 LEU HD2 H 0.835 0.001 1 515 119 119 LEU CA C 56.245 0.081 1 516 119 119 LEU CD1 C 22.374 0.045 1 517 119 119 LEU CD2 C 24.737 0.001 1 518 119 119 LEU N N 118.032 0.031 1 519 120 120 ASN H H 8.512 0.003 1 520 120 120 ASN HA H 5.065 0.000 1 521 120 120 ASN HD21 H 7.148 0.011 1 522 120 120 ASN HD22 H 7.428 0.016 1 523 120 120 ASN CA C 49.613 0.098 1 524 120 120 ASN CB C 38.651 0.000 1 525 120 120 ASN N N 115.407 0.047 1 526 120 120 ASN ND2 N 110.729 0.213 1 527 121 121 PRO HA H 4.711 0.000 1 528 121 121 PRO CA C 63.796 0.004 1 529 121 121 PRO CB C 31.383 0.000 1 530 122 122 ASP H H 7.676 0.017 1 531 122 122 ASP CA C 53.863 0.077 1 532 122 122 ASP CB C 40.647 0.000 1 533 122 122 ASP N N 115.768 0.076 1 534 123 123 PHE H H 7.989 0.004 1 535 123 123 PHE HA H 4.181 0.000 1 536 123 123 PHE CA C 58.501 0.081 1 537 123 123 PHE CB C 38.660 0.034 1 538 123 123 PHE N N 122.733 0.054 1 539 124 124 LYS H H 7.686 0.004 1 540 124 124 LYS HA H 4.592 0.000 1 541 124 124 LYS CA C 51.210 0.061 1 542 124 124 LYS CB C 31.495 0.000 1 543 124 124 LYS N N 129.392 0.016 1 544 125 125 PRO HA H 4.139 0.000 1 545 125 125 PRO CA C 60.556 0.000 1 546 126 126 PRO HA H 4.771 0.000 1 547 126 126 PRO CA C 62.246 0.090 1 548 126 126 PRO CB C 31.352 0.000 1 549 127 127 ALA H H 8.691 0.005 1 550 127 127 ALA HA H 4.105 0.000 1 551 127 127 ALA HB H 1.446 0.000 1 552 127 127 ALA CA C 54.149 0.108 1 553 127 127 ALA CB C 18.076 0.184 1 554 127 127 ALA N N 123.830 0.040 1 555 128 128 ASP H H 8.403 0.016 1 556 128 128 ASP CA C 53.203 0.013 1 557 128 128 ASP CB C 39.728 0.007 1 558 128 128 ASP N N 112.954 0.021 1 559 129 129 TYR H H 7.650 0.004 1 560 129 129 TYR CA C 57.918 0.037 1 561 129 129 TYR CB C 38.075 0.030 1 562 129 129 TYR N N 121.200 0.033 1 563 130 130 LYS H H 7.784 0.007 1 564 130 130 LYS HA H 4.361 0.000 1 565 130 130 LYS CA C 52.063 0.038 1 566 130 130 LYS CB C 32.565 0.000 1 567 130 130 LYS N N 129.878 0.057 1 568 132 132 PRO CA C 62.394 0.027 1 569 132 132 PRO CB C 29.945 0.000 1 570 133 133 ALA H H 8.375 0.004 1 571 133 133 ALA HA H 4.293 0.001 1 572 133 133 ALA HB H 1.357 0.000 1 573 133 133 ALA CA C 52.004 0.048 1 574 133 133 ALA CB C 18.521 0.184 1 575 133 133 ALA N N 124.238 0.065 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H NOESY' '3D CBCA(CO)NH' '3D HNCA' '3D HNCACB' '3D HCCH-TOCSY' '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_2 _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 1 372 1 GLY H H 8.333 0.004 1 2 372 1 GLY CA C 45.042 0.038 1 3 372 1 GLY N N 108.543 0.006 1 4 373 2 HIS H H 7.986 0.004 1 5 373 2 HIS CA C 53.752 0.024 1 6 373 2 HIS CB C 29.011 0.000 1 7 373 2 HIS N N 119.933 0.032 1 8 374 3 PRO CA C 62.673 0.000 1 9 375 4 THR H H 6.215 0.002 1 10 375 4 THR CA C 59.630 0.033 1 11 375 4 THR CB C 72.245 0.024 1 12 375 4 THR N N 112.622 0.021 1 13 376 5 GLU H H 10.237 0.004 1 14 376 5 GLU CA C 58.290 0.024 1 15 376 5 GLU CB C 28.267 0.000 1 16 376 5 GLU N N 114.228 0.015 1 17 377 6 VAL H H 8.348 0.003 1 18 377 6 VAL HG1 H 0.291 0.005 1 19 377 6 VAL HG2 H 0.488 0.002 1 20 377 6 VAL CA C 60.649 0.000 1 21 377 6 VAL CB C 32.776 0.064 1 22 377 6 VAL CG1 C 20.708 0.027 1 23 377 6 VAL CG2 C 20.800 0.005 1 24 377 6 VAL N N 119.182 0.023 1 25 378 7 LEU H H 9.413 0.004 1 26 378 7 LEU HD1 H 0.628 0.004 1 27 378 7 LEU HD2 H 0.732 0.008 1 28 378 7 LEU CA C 52.444 0.177 1 29 378 7 LEU CD1 C 23.441 0.034 1 30 378 7 LEU CD2 C 26.801 0.067 1 31 378 7 LEU N N 130.727 0.128 1 32 379 8 CYS H H 9.011 0.006 1 33 379 8 CYS CA C 56.389 0.049 1 34 379 8 CYS CB C 28.367 0.006 1 35 379 8 CYS N N 124.619 0.086 1 36 380 9 LEU H H 9.299 0.005 1 37 380 9 LEU HD1 H 0.659 0.036 1 38 380 9 LEU HD2 H 0.636 0.002 1 39 380 9 LEU CA C 53.817 0.061 1 40 380 9 LEU CD1 C 25.636 0.333 1 41 380 9 LEU CD2 C 25.951 0.024 1 42 380 9 LEU N N 128.005 0.036 1 43 381 10 MET H H 9.456 0.006 1 44 381 10 MET HE H 1.775 0.010 1 45 381 10 MET CA C 55.165 0.090 1 46 381 10 MET CB C 36.058 0.014 1 47 381 10 MET CE C 17.122 0.116 1 48 381 10 MET N N 123.497 0.037 1 49 382 11 ASN H H 8.884 0.002 1 50 382 11 ASN HB2 H 8.883 0.000 1 51 382 11 ASN CA C 54.705 0.100 1 52 382 11 ASN CB C 39.053 0.022 1 53 382 11 ASN N N 114.006 0.034 1 54 383 12 MET H H 8.344 0.004 1 55 383 12 MET CA C 58.588 0.003 1 56 383 12 MET CB C 34.482 0.000 1 57 383 12 MET N N 114.542 0.012 1 58 384 13 VAL H H 6.776 0.009 1 59 384 13 VAL HG1 H 0.660 0.007 1 60 384 13 VAL HG2 H 0.780 0.004 1 61 384 13 VAL CA C 57.838 0.103 1 62 384 13 VAL CB C 35.614 0.011 1 63 384 13 VAL CG1 C 18.321 0.053 1 64 384 13 VAL CG2 C 22.248 0.041 1 65 384 13 VAL N N 106.542 0.223 1 66 385 14 LEU H H 8.547 0.001 1 67 385 14 LEU HD1 H 0.818 0.005 1 68 385 14 LEU HD2 H 0.827 0.004 1 69 385 14 LEU CA C 51.570 0.019 1 70 385 14 LEU CB C 41.755 0.006 1 71 385 14 LEU CG C 26.766 0.110 1 72 385 14 LEU CD1 C 22.098 0.034 1 73 385 14 LEU CD2 C 25.277 0.078 1 74 385 14 LEU N N 124.043 0.047 1 75 386 15 PRO CA C 66.416 0.044 1 76 387 16 GLU H H 9.064 0.004 1 77 387 16 GLU CA C 58.889 0.018 1 78 387 16 GLU CB C 28.137 0.118 1 79 387 16 GLU N N 112.494 0.027 1 80 388 17 GLU H H 7.776 0.011 1 81 388 17 GLU CA C 57.547 0.036 1 82 388 17 GLU CB C 28.716 0.000 1 83 388 17 GLU N N 119.488 0.069 1 84 389 18 LEU H H 7.313 0.005 1 85 389 18 LEU HD1 H 0.903 0.003 1 86 389 18 LEU HD2 H 1.003 0.003 1 87 389 18 LEU CA C 54.002 0.118 1 88 389 18 LEU CG C 25.671 0.000 1 89 389 18 LEU CD1 C 22.042 0.027 1 90 389 18 LEU CD2 C 26.516 0.031 1 91 389 18 LEU N N 113.242 0.046 1 92 390 19 LEU H H 7.173 0.003 1 93 390 19 LEU HD1 H 0.786 0.006 1 94 390 19 LEU HD2 H 0.901 0.005 1 95 390 19 LEU CA C 56.297 0.181 1 96 390 19 LEU CB C 42.642 0.012 1 97 390 19 LEU CG C 26.480 0.000 1 98 390 19 LEU CD1 C 22.952 0.073 1 99 390 19 LEU CD2 C 25.043 0.049 1 100 390 19 LEU N N 118.430 0.203 1 101 391 20 ASP H H 7.855 0.004 1 102 391 20 ASP CA C 53.485 0.044 1 103 391 20 ASP CB C 42.635 0.009 1 104 391 20 ASP N N 120.764 0.125 1 105 392 21 ASP H H 8.873 0.003 1 106 392 21 ASP CA C 58.467 0.123 1 107 392 21 ASP CB C 40.367 0.080 1 108 392 21 ASP N N 126.540 0.055 1 109 393 22 GLU H H 8.179 0.005 1 110 393 22 GLU CA C 59.453 0.129 1 111 393 22 GLU CB C 28.885 0.001 1 112 393 22 GLU N N 119.230 0.040 1 113 394 23 GLU H H 8.168 0.002 1 114 394 23 GLU CA C 59.326 0.067 1 115 394 23 GLU CB C 28.886 0.000 1 116 394 23 GLU N N 121.817 0.020 1 117 395 24 TYR H H 8.798 0.004 1 118 395 24 TYR CA C 62.587 0.041 1 119 395 24 TYR CB C 38.242 0.002 1 120 395 24 TYR N N 118.749 0.035 1 121 396 25 GLU H H 7.919 0.006 1 122 396 25 GLU CA C 59.251 0.052 1 123 396 25 GLU N N 116.191 0.019 1 124 397 26 GLU H H 7.758 0.004 1 125 397 26 GLU CA C 59.714 0.077 1 126 397 26 GLU CB C 28.983 0.078 1 127 397 26 GLU N N 118.790 0.051 1 128 398 27 ILE H H 8.278 0.006 1 129 398 27 ILE HD1 H 0.806 0.007 1 130 398 27 ILE CA C 66.461 0.013 1 131 398 27 ILE CB C 37.148 0.034 1 132 398 27 ILE CD1 C 13.835 0.002 1 133 398 27 ILE N N 122.201 0.027 1 134 399 28 VAL H H 8.069 0.004 1 135 399 28 VAL HG1 H 0.772 0.006 1 136 399 28 VAL HG2 H 0.464 0.004 1 137 399 28 VAL CA C 66.993 0.366 1 138 399 28 VAL CB C 31.441 0.017 1 139 399 28 VAL CG1 C 21.276 0.070 1 140 399 28 VAL CG2 C 22.241 0.039 1 141 399 28 VAL N N 119.131 0.165 1 142 400 29 GLU H H 7.589 0.002 1 143 400 29 GLU CA C 59.066 0.061 1 144 400 29 GLU CB C 28.775 0.103 1 145 400 29 GLU N N 116.340 0.019 1 146 401 30 ASP H H 8.494 0.004 1 147 401 30 ASP CA C 56.807 0.033 1 148 401 30 ASP CB C 41.650 0.001 1 149 401 30 ASP N N 120.687 0.026 1 150 402 31 VAL H H 8.737 0.006 1 151 402 31 VAL HG2 H 0.793 0.004 1 152 402 31 VAL CA C 67.780 0.000 1 153 402 31 VAL CG2 C 23.815 0.019 1 154 402 31 VAL N N 120.129 0.247 1 155 403 32 ARG H H 9.014 0.003 1 156 403 32 ARG CA C 61.226 0.025 1 157 403 32 ARG CB C 29.696 0.000 1 158 403 32 ARG N N 122.395 0.009 1 159 404 33 ASP H H 9.112 0.004 1 160 404 33 ASP CA C 57.746 0.044 1 161 404 33 ASP CB C 40.158 0.053 1 162 404 33 ASP N N 119.634 0.023 1 163 405 34 GLU H H 7.396 0.004 1 164 405 34 GLU CA C 58.879 0.018 1 165 405 34 GLU CB C 29.017 0.093 1 166 405 34 GLU N N 120.426 0.033 1 167 406 35 CYS H H 8.447 0.004 1 168 406 35 CYS HG H 2.597 0.001 1 169 406 35 CYS CA C 65.582 0.015 1 170 406 35 CYS CB C 27.056 0.036 1 171 406 35 CYS N N 114.288 0.092 1 172 407 36 SER H H 8.166 0.004 1 173 407 36 SER CA C 60.731 0.020 1 174 407 36 SER CB C 62.928 0.111 1 175 407 36 SER N N 113.735 0.032 1 176 408 37 LYS H H 7.300 0.002 1 177 408 37 LYS CA C 58.461 0.022 1 178 408 37 LYS CB C 31.208 0.000 1 179 408 37 LYS N N 120.175 0.122 1 180 409 38 TYR H H 7.683 0.002 1 181 409 38 TYR CA C 58.942 0.019 1 182 409 38 TYR CB C 39.159 0.000 1 183 409 38 TYR N N 116.423 0.016 1 184 410 39 GLY H H 7.455 0.003 1 185 410 39 GLY CA C 44.565 0.096 1 186 410 39 GLY N N 103.825 0.023 1 187 411 40 LEU H H 8.357 0.003 1 188 411 40 LEU HD1 H 0.950 0.005 1 189 411 40 LEU HD2 H 0.888 0.005 1 190 411 40 LEU CA C 55.518 0.170 1 191 411 40 LEU CB C 42.009 0.000 1 192 411 40 LEU CG C 27.000 0.008 1 193 411 40 LEU CD1 C 24.264 0.088 1 194 411 40 LEU CD2 C 24.511 0.037 1 195 411 40 LEU N N 119.119 0.017 1 196 412 41 VAL H H 8.680 0.006 1 197 412 41 VAL HG1 H 0.516 0.004 1 198 412 41 VAL HG2 H 0.599 0.002 1 199 412 41 VAL CA C 62.329 0.009 1 200 412 41 VAL CB C 32.015 0.000 1 201 412 41 VAL CG1 C 21.566 0.044 1 202 412 41 VAL CG2 C 22.118 0.049 1 203 412 41 VAL N N 127.328 0.141 1 204 413 42 LYS H H 9.379 0.004 1 205 413 42 LYS CA C 57.696 0.017 1 206 413 42 LYS CB C 34.011 0.118 1 207 413 42 LYS N N 131.078 0.007 1 208 414 43 SER H H 7.977 0.007 1 209 414 43 SER CA C 58.628 0.038 1 210 414 43 SER CB C 65.371 0.016 1 211 414 43 SER N N 110.375 0.081 1 212 415 44 ILE H H 8.242 0.004 1 213 415 44 ILE HD1 H 0.726 0.004 1 214 415 44 ILE CA C 60.011 0.024 1 215 415 44 ILE CB C 41.855 0.036 1 216 415 44 ILE CD1 C 14.446 0.018 1 217 415 44 ILE N N 118.513 0.132 1 218 416 45 GLU H H 9.387 0.002 1 219 416 45 GLU CA C 55.024 0.021 1 220 416 45 GLU CB C 32.651 0.004 1 221 416 45 GLU N N 125.734 0.034 1 222 417 46 ILE H H 8.787 0.006 1 223 417 46 ILE HD1 H 0.549 0.005 1 224 417 46 ILE CA C 59.199 0.008 1 225 417 46 ILE CB C 38.324 0.000 1 226 417 46 ILE CD1 C 13.940 0.011 1 227 417 46 ILE N N 122.883 0.031 1 228 418 47 PRO CA C 63.828 0.000 1 229 419 48 ARG H H 8.019 0.002 1 230 419 48 ARG CA C 53.632 0.034 1 231 419 48 ARG CB C 31.536 0.000 1 232 419 48 ARG N N 120.821 0.151 1 233 420 49 PRO CA C 63.312 0.151 1 234 420 49 PRO CB C 31.536 0.000 1 235 421 50 VAL H H 8.037 0.004 1 236 421 50 VAL HG1 H 0.876 0.009 1 237 421 50 VAL CA C 61.298 0.000 1 238 421 50 VAL CG1 C 21.003 0.013 1 239 421 50 VAL N N 121.382 0.160 1 240 422 51 ASP H H 8.817 0.004 1 241 422 51 ASP CA C 56.051 0.015 1 242 422 51 ASP CB C 40.185 0.010 1 243 422 51 ASP N N 127.123 0.011 1 244 423 52 GLY H H 8.639 0.003 1 245 423 52 GLY CA C 45.432 0.020 1 246 423 52 GLY N N 108.215 0.015 1 247 424 53 VAL H H 7.872 0.004 1 248 424 53 VAL HG1 H 0.833 0.002 1 249 424 53 VAL HG2 H 0.830 0.000 1 250 424 53 VAL CG1 C 20.965 0.000 1 251 424 53 VAL CG2 C 20.965 0.000 1 252 424 53 VAL N N 121.024 0.022 1 253 425 54 GLU H H 8.644 0.005 1 254 425 54 GLU CA C 56.455 0.024 1 255 425 54 GLU CB C 28.764 0.007 1 256 425 54 GLU N N 126.116 0.006 1 257 426 55 VAL H H 7.689 0.004 1 258 426 55 VAL HG1 H 0.945 0.003 1 259 426 55 VAL HG2 H 0.954 0.001 1 260 426 55 VAL CG1 C 20.056 0.010 1 261 426 55 VAL CG2 C 20.813 0.016 1 262 426 55 VAL N N 124.448 0.007 1 263 427 56 PRO CA C 64.085 0.022 1 264 427 56 PRO CB C 31.201 0.000 1 265 428 57 GLY H H 8.633 0.003 1 266 428 57 GLY CA C 45.502 0.014 1 267 428 57 GLY N N 109.626 0.037 1 268 429 58 CYS H H 7.723 0.003 1 269 429 58 CYS CA C 62.001 0.057 1 270 429 58 CYS CB C 26.293 0.042 1 271 429 58 CYS N N 118.621 0.012 1 272 430 59 GLY H H 10.546 0.007 1 273 430 59 GLY CA C 44.540 0.063 1 274 430 59 GLY N N 119.070 0.043 1 275 431 60 LYS H H 8.365 0.005 1 276 431 60 LYS CA C 55.771 0.028 1 277 431 60 LYS CB C 35.371 0.015 1 278 431 60 LYS N N 123.171 0.068 1 279 432 61 ILE H H 7.525 0.005 1 280 432 61 ILE HD1 H 0.515 0.008 1 281 432 61 ILE CA C 60.326 0.023 1 282 432 61 ILE CB C 40.430 0.025 1 283 432 61 ILE CD1 C 14.227 0.016 1 284 432 61 ILE N N 118.745 0.035 1 285 433 62 PHE H H 8.982 0.005 1 286 433 62 PHE CA C 56.252 0.027 1 287 433 62 PHE CB C 42.043 0.006 1 288 433 62 PHE N N 125.149 0.078 1 289 434 63 VAL H H 9.234 0.008 1 290 434 63 VAL HG1 H 0.740 0.004 1 291 434 63 VAL HG2 H 0.359 0.010 1 292 434 63 VAL CA C 61.475 0.089 1 293 434 63 VAL CB C 34.532 0.011 1 294 434 63 VAL CG1 C 20.630 0.076 1 295 434 63 VAL CG2 C 22.267 0.051 1 296 434 63 VAL N N 122.621 0.052 1 297 435 64 GLU H H 8.710 0.003 1 298 435 64 GLU CA C 54.251 0.010 1 299 435 64 GLU CB C 30.380 0.017 1 300 435 64 GLU N N 127.886 0.005 1 301 436 65 PHE H H 9.442 0.005 1 302 436 65 PHE CA C 57.873 0.024 1 303 436 65 PHE CB C 41.246 0.013 1 304 436 65 PHE N N 126.630 0.048 1 305 437 66 THR H H 9.102 0.003 1 306 437 66 THR CA C 63.755 0.077 1 307 437 66 THR CB C 69.511 0.011 1 308 437 66 THR N N 109.734 0.007 1 309 438 67 SER H H 7.568 0.006 1 310 438 67 SER CA C 56.209 0.006 1 311 438 67 SER CB C 66.272 0.025 1 312 438 67 SER N N 111.749 0.053 1 313 439 68 VAL H H 8.911 0.004 1 314 439 68 VAL HG1 H 0.593 0.040 1 315 439 68 VAL HG2 H 0.691 0.047 1 316 439 68 VAL CA C 64.863 0.026 1 317 439 68 VAL CB C 31.041 0.011 1 318 439 68 VAL CG1 C 20.928 0.128 1 319 439 68 VAL CG2 C 21.387 0.137 1 320 439 68 VAL N N 123.276 0.113 1 321 440 69 PHE H H 7.713 0.003 1 322 440 69 PHE CA C 60.561 0.021 1 323 440 69 PHE CB C 38.364 0.043 1 324 440 69 PHE N N 119.599 0.004 1 325 441 70 ASP H H 7.659 0.004 1 326 441 70 ASP CA C 57.072 0.050 1 327 441 70 ASP CB C 40.113 0.118 1 328 441 70 ASP N N 119.861 0.158 1 329 442 71 CYS H H 7.177 0.003 1 330 442 71 CYS HG H 2.671 0.002 1 331 442 71 CYS CA C 59.841 0.055 1 332 442 71 CYS CB C 27.675 0.074 1 333 442 71 CYS N N 119.580 0.028 1 334 443 72 GLN H H 8.513 0.004 1 335 443 72 GLN CA C 59.031 0.273 1 336 443 72 GLN CB C 28.938 0.000 1 337 443 72 GLN N N 117.472 0.052 1 338 444 73 LYS H H 7.545 0.002 1 339 444 73 LYS CA C 59.332 0.087 1 340 444 73 LYS CB C 31.385 0.000 1 341 444 73 LYS N N 119.567 0.042 1 342 445 74 ALA H H 7.688 0.003 1 343 445 74 ALA CA C 54.413 0.013 1 344 445 74 ALA CB C 18.710 0.000 1 345 445 74 ALA N N 123.967 0.052 1 346 446 75 MET H H 8.841 0.005 1 347 446 75 MET HA H 3.510 0.000 1 348 446 75 MET HB2 H 1.825 0.000 1 349 446 75 MET HB3 H 1.825 0.000 1 350 446 75 MET HG2 H 2.156 0.000 1 351 446 75 MET HG3 H 2.156 0.000 1 352 446 75 MET HE H 1.112 0.004 1 353 446 75 MET CA C 59.773 0.002 1 354 446 75 MET CB C 31.495 0.000 1 355 446 75 MET CE C 16.507 0.052 1 356 446 75 MET N N 118.797 0.058 1 357 447 76 GLN H H 7.737 0.005 1 358 447 76 GLN CA C 58.237 0.010 1 359 447 76 GLN CB C 27.969 0.000 1 360 447 76 GLN N N 116.608 0.015 1 361 448 77 GLY H H 7.843 0.005 1 362 448 77 GLY CA C 46.082 0.013 1 363 448 77 GLY N N 106.140 0.109 1 364 449 78 LEU H H 8.105 0.004 1 365 449 78 LEU HD1 H 0.497 0.008 1 366 449 78 LEU HD2 H 0.719 0.001 1 367 449 78 LEU CA C 55.880 0.028 1 368 449 78 LEU CD1 C 23.710 0.042 1 369 449 78 LEU CD2 C 27.075 0.051 1 370 449 78 LEU N N 117.829 0.032 1 371 450 79 THR H H 7.277 0.006 1 372 450 79 THR HB H 4.091 0.001 1 373 450 79 THR HG2 H 1.125 0.026 1 374 450 79 THR CA C 65.564 0.093 1 375 450 79 THR CB C 68.338 0.145 1 376 450 79 THR CG2 C 20.575 0.066 1 377 450 79 THR N N 114.230 0.035 1 378 451 80 GLY H H 8.901 0.002 1 379 451 80 GLY HA2 H 3.982 0.009 1 380 451 80 GLY HA3 H 3.982 0.009 1 381 451 80 GLY CA C 45.869 0.471 1 382 451 80 GLY N N 115.740 0.029 1 383 452 81 ARG H H 7.609 0.004 1 384 452 81 ARG CA C 55.700 0.013 1 385 452 81 ARG N N 118.776 0.030 1 386 453 82 LYS CA C 55.047 0.000 1 387 453 82 LYS CB C 35.369 0.000 1 388 454 83 PHE H H 9.053 0.009 1 389 454 83 PHE CA C 56.196 0.092 1 390 454 83 PHE CB C 42.177 0.015 1 391 454 83 PHE N N 124.403 0.045 1 392 455 84 ALA H H 9.076 0.005 1 393 455 84 ALA HA H 3.720 0.000 1 394 455 84 ALA HB H 1.074 0.002 1 395 455 84 ALA CA C 52.882 0.044 1 396 455 84 ALA CB C 16.586 0.152 1 397 455 84 ALA N N 130.512 0.085 1 398 456 85 ASN H H 8.745 0.003 1 399 456 85 ASN CA C 54.932 0.071 1 400 456 85 ASN CB C 38.153 0.054 1 401 456 85 ASN N N 107.571 0.031 1 402 457 86 ARG H H 8.199 0.003 1 403 457 86 ARG CA C 55.469 0.029 1 404 457 86 ARG CB C 31.212 0.006 1 405 457 86 ARG N N 122.777 0.041 1 406 458 87 VAL H H 8.517 0.005 1 407 458 87 VAL HG1 H 0.856 0.001 1 408 458 87 VAL HG2 H 0.942 0.002 1 409 458 87 VAL CG1 C 20.990 0.000 1 410 458 87 VAL CG2 C 22.212 0.020 1 411 458 87 VAL N N 122.007 0.124 1 412 459 88 VAL H H 8.482 0.003 1 413 459 88 VAL HA H 3.738 0.006 1 414 459 88 VAL HG1 H 1.031 0.006 1 415 459 88 VAL HG2 H 0.882 0.006 1 416 459 88 VAL CA C 64.245 0.147 1 417 459 88 VAL CG1 C 22.345 0.054 1 418 459 88 VAL CG2 C 22.382 0.061 1 419 459 88 VAL N N 127.837 0.021 1 420 460 89 VAL H H 7.767 0.002 1 421 460 89 VAL HG1 H 0.866 0.000 1 422 460 89 VAL HG2 H 0.927 0.001 1 423 460 89 VAL CG1 C 20.990 0.000 1 424 460 89 VAL CG2 C 21.147 0.022 1 425 460 89 VAL N N 130.061 0.011 1 426 461 90 THR HB H 3.824 0.000 1 427 461 90 THR CB C 72.603 0.000 1 428 462 91 LYS H H 8.198 0.004 1 429 462 91 LYS CA C 55.391 0.345 1 430 462 91 LYS CB C 35.585 0.182 1 431 462 91 LYS N N 115.805 0.058 1 432 463 92 TYR H H 8.488 0.004 1 433 463 92 TYR HD1 H 7.091 0.000 1 434 463 92 TYR HD2 H 7.091 0.000 1 435 463 92 TYR HE1 H 6.812 0.000 1 436 463 92 TYR HE2 H 6.812 0.000 1 437 463 92 TYR CA C 59.083 0.074 1 438 463 92 TYR CB C 38.645 0.051 1 439 463 92 TYR N N 120.654 0.049 1 440 464 93 CYS H H 8.722 0.004 1 441 464 93 CYS CA C 56.883 0.052 1 442 464 93 CYS CB C 29.782 0.000 1 443 464 93 CYS N N 119.482 0.067 1 444 465 94 ASP H H 8.987 0.007 1 445 465 94 ASP CA C 52.749 0.000 1 446 465 94 ASP CB C 42.031 0.000 1 447 465 94 ASP N N 128.732 0.044 1 448 466 95 PRO CA C 65.156 0.084 1 449 466 95 PRO CB C 31.564 0.000 1 450 467 96 ASP H H 8.213 0.002 1 451 467 96 ASP CA C 57.845 0.011 1 452 467 96 ASP CB C 40.239 0.008 1 453 467 96 ASP N N 118.121 0.062 1 454 468 97 SER H H 7.890 0.004 1 455 468 97 SER CA C 61.926 0.288 1 456 468 97 SER N N 116.175 0.041 1 457 469 98 TYR H H 7.654 0.003 1 458 469 98 TYR CA C 61.535 0.041 1 459 469 98 TYR CB C 37.847 0.370 1 460 469 98 TYR N N 121.850 0.012 1 461 470 99 HIS H H 8.515 0.006 1 462 470 99 HIS CA C 58.407 0.013 1 463 470 99 HIS CB C 28.343 0.064 1 464 470 99 HIS N N 118.275 0.023 1 465 471 100 ARG H H 7.501 0.006 1 466 471 100 ARG CA C 56.295 0.041 1 467 471 100 ARG CB C 29.987 0.000 1 468 471 100 ARG N N 116.635 0.018 1 469 472 101 ARG H H 7.380 0.003 1 470 472 101 ARG CA C 56.257 0.003 1 471 472 101 ARG CB C 25.334 0.000 1 472 472 101 ARG N N 115.238 0.050 1 473 473 102 ASP H H 7.644 0.005 1 474 473 102 ASP CA C 52.242 0.024 1 475 473 102 ASP CB C 39.788 0.000 1 476 473 102 ASP N N 119.812 0.025 1 477 474 103 PHE H H 7.047 0.004 1 478 474 103 PHE CA C 55.552 0.018 1 479 474 103 PHE CB C 38.910 0.005 1 480 474 103 PHE N N 119.629 0.030 1 481 475 104 TRP H H 7.382 0.002 1 482 475 104 TRP HE1 H 10.100 0.000 1 483 475 104 TRP CA C 59.266 0.032 1 484 475 104 TRP CB C 29.794 0.000 1 485 475 104 TRP N N 124.169 0.031 1 486 475 104 TRP NE1 N 129.024 0.000 1 stop_ save_