data_19766 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Cooperative Structure of the Heterotrimeric pre-mRNA Retention and Splicing Complex ; _BMRB_accession_number 19766 _BMRB_flat_file_name bmr19766.str _Entry_type original _Submission_date 2014-02-04 _Accession_date 2014-02-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Heterotrimeric complex composed of Snu17p/Ist3p(25-138), Bud13p(215-245) and Pml1p(22-42)' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wysoczanski Piotr . . 2 Schneider Cornelius . . 3 Xiang ShengQi . . 4 Munari Francesca . . 5 Trowitzsch Simon . . 6 Wahl Markus C. . 7 Luhrmann Reinhard . . 8 Becker Stefan . . 9 Zweckstetter Markus . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1026 "13C chemical shifts" 705 "15N chemical shifts" 180 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-08-27 original author . stop_ _Original_release_date 2014-08-27 save_ ############################# # Citation for this entry # ############################# save_THE_CITATION _Saveframe_category entry_citation _Citation_full . _Citation_title 'Cooperative structure of the heterotrimeric pre-mRNA retention and splicing complex' _Citation_status published _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 Wysoczanski Piotr . . 2 Schneider Cornelius . . 3 Xiang ShengQi . . 4 Munari Francesca . . 5 Trowitzsch Simon . . 6 Wahl Markus C. . 7 Luhrmann Reinhard . . 8 Becker Stefan . . 9 Zweckstetter Markus . . stop_ _Journal_abbreviation 'Nat. Struct. Mol. Biol.' _Journal_name_full 'Nature structural and molecular biology' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Heterotrimeric pre-mRNA Retention and Splicing Complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Snu17p $Snu17p Pml1p $Pml1p Bud13p $Bud13p 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_Snu17p _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Snu17p _Molecular_mass 13496.103 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 118 _Mol_residue_sequence ; GAMGNEYKDNAYIYIGNLNR ELTEGDILTVFSEYGVPVDV ILSRDENTGESQGFAYLKYE DQRSTILAVDNLNGFKIGGR ALKIDHTFYRPKRSLQKYYE AVKEELDRDIVSKNNAEK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 GLY 5 ASN 6 GLU 7 TYR 8 LYS 9 ASP 10 ASN 11 ALA 12 TYR 13 ILE 14 TYR 15 ILE 16 GLY 17 ASN 18 LEU 19 ASN 20 ARG 21 GLU 22 LEU 23 THR 24 GLU 25 GLY 26 ASP 27 ILE 28 LEU 29 THR 30 VAL 31 PHE 32 SER 33 GLU 34 TYR 35 GLY 36 VAL 37 PRO 38 VAL 39 ASP 40 VAL 41 ILE 42 LEU 43 SER 44 ARG 45 ASP 46 GLU 47 ASN 48 THR 49 GLY 50 GLU 51 SER 52 GLN 53 GLY 54 PHE 55 ALA 56 TYR 57 LEU 58 LYS 59 TYR 60 GLU 61 ASP 62 GLN 63 ARG 64 SER 65 THR 66 ILE 67 LEU 68 ALA 69 VAL 70 ASP 71 ASN 72 LEU 73 ASN 74 GLY 75 PHE 76 LYS 77 ILE 78 GLY 79 GLY 80 ARG 81 ALA 82 LEU 83 LYS 84 ILE 85 ASP 86 HIS 87 THR 88 PHE 89 TYR 90 ARG 91 PRO 92 LYS 93 ARG 94 SER 95 LEU 96 GLN 97 LYS 98 TYR 99 TYR 100 GLU 101 ALA 102 VAL 103 LYS 104 GLU 105 GLU 106 LEU 107 ASP 108 ARG 109 ASP 110 ILE 111 VAL 112 SER 113 LYS 114 ASN 115 ASN 116 ALA 117 GLU 118 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-22 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 25047 RRM 78.81 93 100.00 100.00 5.35e-60 PDB 2MKC "Cooperative Structure Of The Heterotrimeric Pre-mrna Retention And Splicing Complex" 100.00 118 100.00 100.00 1.90e-78 PDB 4UQT "Rrm-peptide Structure In Res Complex" 78.81 93 100.00 100.00 5.35e-60 DBJ GAA24120 "K7_Ist3p [Saccharomyces cerevisiae Kyokai no. 7]" 99.15 148 97.44 98.29 2.21e-75 EMBL CAA86207 "unnamed protein product [Saccharomyces cerevisiae]" 99.15 148 97.44 98.29 2.21e-75 EMBL CAY80517 "Ist3p [Saccharomyces cerevisiae EC1118]" 99.15 148 97.44 98.29 2.21e-75 GB AAS56407 "YIR005W [Saccharomyces cerevisiae]" 99.15 148 97.44 98.29 2.21e-75 GB AEO21093 "IST3 [synthetic construct]" 99.15 148 97.44 98.29 2.21e-75 GB AHY76002 "Ist3p [Saccharomyces cerevisiae YJM993]" 99.15 148 97.44 98.29 2.21e-75 GB AJP39470 "Ist3p [Saccharomyces cerevisiae YJM1078]" 99.15 148 97.44 98.29 2.21e-75 GB AJR36763 "Ist3p [Saccharomyces cerevisiae YJM189]" 99.15 148 97.44 98.29 2.21e-75 REF NP_012270 "Ist3p [Saccharomyces cerevisiae S288c]" 99.15 148 97.44 98.29 2.21e-75 SP P40565 "RecName: Full=U2 snRNP component IST3; AltName: Full=Increased sodium tolerance protein 3; AltName: Full=U2 snRNP protein SNU17" 99.15 148 97.44 98.29 2.21e-75 TPG DAA08551 "TPA: Ist3p [Saccharomyces cerevisiae S288c]" 99.15 148 97.44 98.29 2.21e-75 stop_ save_ save_Pml1p _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Pml1p _Molecular_mass 2514.800 _Mol_thiol_state 'not present' _Details . _Residue_count 23 _Mol_residue_sequence ; GSKSQYIDIMPDFSPSGLLE LES ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 200 GLY 2 201 SER 3 202 LYS 4 203 SER 5 204 GLN 6 205 TYR 7 206 ILE 8 207 ASP 9 208 ILE 10 209 MET 11 210 PRO 12 211 ASP 13 212 PHE 14 213 SER 15 214 PRO 16 215 SER 17 216 GLY 18 217 LEU 19 218 LEU 20 219 GLU 21 220 LEU 22 221 GLU 23 222 SER 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 PDB 2JKD "Structure Of The Yeast Pml1 Splicing Factor And Its Integration Into The Res Complex" 78.26 187 100.00 100.00 2.29e-02 PDB 2MKC "Cooperative Structure Of The Heterotrimeric Pre-mrna Retention And Splicing Complex" 100.00 23 100.00 100.00 5.32e-06 PDB 3ELV "Crystal Structure Of Full-Length Yeast Pml1p" 91.30 205 100.00 100.00 2.32e-04 DBJ GAA24903 "K7_Pml1p [Saccharomyces cerevisiae Kyokai no. 7]" 91.30 204 100.00 100.00 2.24e-04 EMBL CAA62157 "orf [Saccharomyces cerevisiae]" 91.30 183 100.00 100.00 5.32e-05 EMBL CAA97538 "unnamed protein product [Saccharomyces cerevisiae]" 91.30 204 100.00 100.00 2.24e-04 EMBL CAY81254 "Pml1p [Saccharomyces cerevisiae EC1118]" 91.30 204 100.00 100.00 2.24e-04 GB AAS56260 "YLR016C [Saccharomyces cerevisiae]" 91.30 204 100.00 100.00 2.24e-04 GB AHY78422 "Pml1p [Saccharomyces cerevisiae YJM993]" 91.30 204 100.00 100.00 2.24e-04 GB EDN59562 "Pre-mRNA Leakage [Saccharomyces cerevisiae YJM789]" 91.30 204 100.00 100.00 2.24e-04 GB EDV09324 "pre-mRNA leakage protein 1 [Saccharomyces cerevisiae RM11-1a]" 91.30 204 100.00 100.00 2.24e-04 GB EDZ70737 "YLR016Cp-like protein [Saccharomyces cerevisiae AWRI1631]" 91.30 204 100.00 100.00 2.24e-04 REF NP_013116 "Pml1p [Saccharomyces cerevisiae S288c]" 91.30 204 100.00 100.00 2.24e-04 SP Q07930 "RecName: Full=Pre-mRNA leakage protein 1 [Saccharomyces cerevisiae S288c]" 91.30 204 100.00 100.00 2.24e-04 TPG DAA09334 "TPA: Pml1p [Saccharomyces cerevisiae S288c]" 91.30 204 100.00 100.00 2.24e-04 stop_ save_ save_Bud13p _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Bud13p _Molecular_mass 3828.226 _Mol_thiol_state 'not present' _Details . _Residue_count 33 _Mol_residue_sequence ; GSYDKPAPENRFAIMPGSRW DGVHRSNGFEEKW ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 300 GLY 2 301 SER 3 302 TYR 4 303 ASP 5 304 LYS 6 305 PRO 7 306 ALA 8 307 PRO 9 308 GLU 10 309 ASN 11 310 ARG 12 311 PHE 13 312 ALA 14 313 ILE 15 314 MET 16 315 PRO 17 316 GLY 18 317 SER 19 318 ARG 20 319 TRP 21 320 ASP 22 321 GLY 23 322 VAL 24 323 HIS 25 324 ARG 26 325 SER 27 326 ASN 28 327 GLY 29 328 PHE 30 329 GLU 31 330 GLU 32 331 LYS 33 332 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 PDB 2MKC "Cooperative Structure Of The Heterotrimeric Pre-mrna Retention And Splicing Complex" 100.00 33 100.00 100.00 3.32e-15 DBJ GAA23224 "K7_Bud13p [Saccharomyces cerevisiae Kyokai no. 7]" 93.94 266 100.00 100.00 2.46e-14 EMBL CAA59179 "G1642 [Saccharomyces cerevisiae]" 93.94 266 100.00 100.00 2.46e-14 EMBL CAA96886 "unnamed protein product [Saccharomyces cerevisiae]" 93.94 266 100.00 100.00 2.46e-14 EMBL CAY79593 "Bud13p [Saccharomyces cerevisiae EC1118]" 93.94 266 100.00 100.00 2.39e-14 GB AAS56830 "YGL174W [Saccharomyces cerevisiae]" 93.94 266 100.00 100.00 2.46e-14 GB AHY79214 "Bud13p [Saccharomyces cerevisiae YJM993]" 93.94 266 100.00 100.00 2.39e-14 GB EDN61950 "bud site selection protein [Saccharomyces cerevisiae YJM789]" 93.94 266 100.00 100.00 2.39e-14 GB EDV10384 "hypothetical protein SCRG_01165 [Saccharomyces cerevisiae RM11-1a]" 93.94 266 100.00 100.00 2.39e-14 GB EDZ72293 "YGL174Wp-like protein [Saccharomyces cerevisiae AWRI1631]" 93.94 266 100.00 100.00 2.46e-14 REF NP_011341 "Bud13p [Saccharomyces cerevisiae S288c]" 93.94 266 100.00 100.00 2.46e-14 SP P46947 "RecName: Full=Pre-mRNA-splicing factor CWC26; AltName: Full=Bud site selection protein 13; AltName: Full=Complexed with CEF1 pr" 93.94 266 100.00 100.00 2.46e-14 TPG DAA07939 "TPA: Bud13p [Saccharomyces cerevisiae S288c]" 93.94 266 100.00 100.00 2.46e-14 stop_ 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 $Snu17p 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae 'ATCC 204508 / S288c' IST3 $Bud13p 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae 'ATCC 204508 / S288c' BUD13 $Pml1p 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae 'ATCC 204508 / S288c' PML1 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 _Details $Snu17p 'recombinant technology' . . . BL21(DE3) pETM-11 . $Bud13p 'recombinant technology' . . . BL21(DE3) 'modified pET-28b with TEV cleavage site' . $Pml1p 'recombinant technology' . . . BL21(DE3) 'modified pET-28b with TEV cleavage site' . $Snu17p 'recombinant technology' . . . BL21(DE3) pETM-11 . $Pml1p 'chemical synthesis' . . . . . 'Please note that the synthetic Pml1p does not have GS cloning artifact at the N-term. Instead it has acetyl group at the N-term and amide at the C-term' $Bud13p 'chemical synthesis' . . . . . 'Please note that the synthetic Bud13p does not have GS cloning artifact at the N-term. Instead it has acetyl group at the N-term and amide at the C-term' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Snu17p_13C15N _Saveframe_category sample _Sample_type solution _Details '160-180 uL, 3 mm tube' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling 'sodium phosphate' 25 mM . . 'natural abundance' NaCl 250 mM . . 'natural abundance' 'sodium azide' 1 mM . . 'natural abundance' $Snu17p . mM 0.9 1.3 '[U-13C; U-15N]' $Bud13p . mM 1.1 1.5 'natural abundance' $Pml1p . mM 1.4 19 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_Pml1p_13C15N _Saveframe_category sample _Sample_type solution _Details '160-180 uL, 3 mm tube' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling 'sodium phosphate' 25 mM . . 'natural abundance' NaCl 250 mM . . 'natural abundance' 'sodium azide' 1 mM . . 'natural abundance' $Snu17p . mM 1.0 1.3 'natural abundance' $Bud13p . mM 1.2 1.5 'natural abundance' $Pml1p . mM 0.8 1.0 '[U-13C; U-15N]' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_Bud13p_13C15N _Saveframe_category sample _Sample_type solution _Details '160-180 uL, 3 mm tube' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling 'sodium phosphate' 25 mM . . 'natural abundance' NaCl 250 mM . . 'natural abundance' 'sodium azide' 1 mM . . 'natural abundance' $Snu17p . mM 1.0 1.3 'natural abundance' $Bud13p . mM 0.8 1.0 '[U-10% 13C; U-99% 15N]' $Pml1p . mM 1.5 1.9 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_Snu17p_2H13C15N _Saveframe_category sample _Sample_type solution _Details '160-180 uL, 3 mm tube' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling 'sodium phosphate' 25 mM . . 'natural abundance' NaCl 250 mM . . 'natural abundance' 'sodium azide' 1 mM . . 'natural abundance' $Snu17p . mM 0.9 1.3 '[U-13C; U-15N; U-2H]' $Bud13p . mM 1.1 1.5 'natural abundance' $Pml1p . mM 1.4 1.9 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_Bud13p_13C15N_Snu17p_2H _Saveframe_category sample _Sample_type solution _Details '160-180 uL, 3 mm tube' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling 'sodium phosphate' 25 mM . . 'natural abundance' NaCl 250 mM . . 'natural abundance' 'sodium azide' 1 mM . . 'natural abundance' $Snu17p . mM 1.0 1.3 '[U-13C; U-15N; U-2H]' $Bud13p . mM 0.8 1.0 '[U-10% 13C; U-99% 15N]' $Pml1p . mM 1.5 1.9 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details RECOORD save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing 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_Analysis_CCPN _Saveframe_category software _Name Analysis_CCPN _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details 'HCN cryoprobe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'HCN cryoprobe' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'HCN cryoprobe' save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'HCN cryoprobe' save_ save_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'RT probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Snu17p_13C15N save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Snu17p_13C15N save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Snu17p_13C15N save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Snu17p_13C15N save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Pml1p_13C15N save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Pml1p_13C15N save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Pml1p_13C15N save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Pml1p_13C15N save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Bud13p_13C15N save_ save_2D_1H-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Bud13p_13C15N save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Bud13p_13C15N save_ save_2D_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $Bud13p_13C15N save_ save_3D_HNCO_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $Snu17p_13C15N save_ save_3D_HNCA_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $Snu17p_13C15N save_ save_3D_HNCA_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $Pml1p_13C15N save_ save_3D_HNCA_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $Bud13p_13C15N save_ save_3D_HNCACB_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $Snu17p_2H13C15N save_ save_3D_HN(CO)CA_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $Snu17p_13C15N save_ save_3D_HN(CO)CA_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $Pml1p_13C15N save_ save_3D_HN(CO)CA_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $Bud13p_13C15N save_ save_3D_HCCH-TOCSY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $Snu17p_13C15N save_ save_3D_HCCH-TOCSY_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $Pml1p_13C15N save_ save_3D_HCCH-TOCSY_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $Bud13p_13C15N save_ save_3D_1H-15N_NOESY_24 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $Snu17p_13C15N save_ save_3D_1H-15N_NOESY_25 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $Pml1p_13C15N save_ save_3D_1H-15N_NOESY_26 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $Bud13p_13C15N save_ save_3D_1H-15N_NOESY_27 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $Bud13p_13C15N_Snu17p_2H save_ save_3D_1H-13C_NOESY_aliphatic_28 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $Snu17p_13C15N save_ save_3D_1H-13C_NOESY_aliphatic_29 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $Pml1p_13C15N save_ save_3D_1H-13C_NOESY_aliphatic_30 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $Bud13p_13C15N save_ save_3D_1H-13C_NOESY_aliphatic_31 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $Bud13p_13C15N_Snu17p_2H save_ save_3D_1H-13C_NOESY_aromatic_32 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $Snu17p_13C15N save_ save_3D_1H-13C_NOESY_aromatic_33 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $Pml1p_13C15N save_ save_3D_1H-13C_NOESY_aromatic_34 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $Bud13p_13C15N save_ save_3D_HCCH-TOCSY_35 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $Bud13p_13C15N_Snu17p_2H save_ save_3D_1H-13C_NOESY_filtered/edited_36 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY filtered/edited' _Sample_label $Snu17p_13C15N save_ save_3D_1H-13C_NOESY_filtered/edited_37 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY filtered/edited' _Sample_label $Pml1p_13C15N save_ save_HBCBCGCDHD_38 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDHD _Sample_label $Snu17p_13C15N save_ save_3D_CCH-TOCSY_39 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $Snu17p_13C15N save_ save_3D_CBCA(CO)NH_40 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $Bud13p_13C15N save_ save_3D_1H-15N_NOESY_ARG-centered_41 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY ARG-centered' _Sample_label $Bud13p_13C15N save_ ####################### # Sample conditions # ####################### save_CONDITIONS _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 . pH pressure 1 . atm temperature 308 . 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 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 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_ _Software_label $Analysis_CCPN stop_ loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D 1H-13C NOESY aromatic' HBCBCGCDHD '3D CCH-TOCSY' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $Snu17p_13C15N $Pml1p_13C15N $Bud13p_13C15N $Snu17p_2H13C15N $Bud13p_13C15N_Snu17p_2H stop_ _Sample_conditions_label $CONDITIONS _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Snu17p _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 GLY HA2 H 3.753 0.020 2 2 1 1 GLY HA3 H 3.753 0.020 2 3 1 1 GLY CA C 44.033 0.300 1 4 2 2 ALA HA H 4.340 0.020 1 5 2 2 ALA HB H 1.380 0.300 1 6 2 2 ALA C C 177.830 0.000 1 7 2 2 ALA CA C 52.693 0.300 1 8 2 2 ALA CB C 19.359 0.300 1 9 3 3 MET H H 8.451 0.020 1 10 3 3 MET HA H 4.482 0.001 1 11 3 3 MET HB2 H 2.088 0.020 2 12 3 3 MET HB3 H 2.009 0.020 2 13 3 3 MET HG2 H 2.582 0.001 2 14 3 3 MET HG3 H 2.511 0.001 2 15 3 3 MET HE H 2.048 0.005 1 16 3 3 MET C C 176.714 0.000 1 17 3 3 MET CA C 55.590 0.300 1 18 3 3 MET CB C 32.922 0.300 1 19 3 3 MET CG C 32.033 0.035 1 20 3 3 MET CE C 16.962 0.012 1 21 3 3 MET N N 119.580 0.300 1 22 4 4 GLY H H 8.400 0.020 1 23 4 4 GLY HA2 H 4.011 0.020 2 24 4 4 GLY HA3 H 3.963 0.020 2 25 4 4 GLY C C 174.082 0.000 1 26 4 4 GLY CA C 45.466 0.300 1 27 4 4 GLY N N 109.951 0.300 1 28 5 5 ASN H H 8.378 0.020 1 29 5 5 ASN HA H 4.684 0.020 1 30 5 5 ASN HB2 H 2.770 0.021 2 31 5 5 ASN HB3 H 2.770 0.005 2 32 5 5 ASN C C 175.489 0.000 1 33 5 5 ASN CA C 53.501 0.300 1 34 5 5 ASN CB C 38.966 0.048 1 35 5 5 ASN N N 118.667 0.300 1 36 6 6 GLU H H 8.620 0.020 1 37 6 6 GLU HA H 4.166 0.001 1 38 6 6 GLU HB2 H 1.825 0.001 2 39 6 6 GLU HB3 H 1.925 0.008 2 40 6 6 GLU HG2 H 2.138 0.020 2 41 6 6 GLU HG3 H 2.082 0.020 2 42 6 6 GLU C C 176.336 0.000 1 43 6 6 GLU CA C 57.269 0.024 1 44 6 6 GLU CB C 29.736 0.050 1 45 6 6 GLU CG C 36.213 0.025 1 46 6 6 GLU N N 120.908 0.300 1 47 7 7 TYR H H 8.045 0.020 1 48 7 7 TYR HA H 4.500 0.003 1 49 7 7 TYR HD1 H 7.052 0.003 3 50 7 7 TYR HD2 H 7.052 0.003 3 51 7 7 TYR HE1 H 6.782 0.002 3 52 7 7 TYR HE2 H 6.782 0.002 3 53 7 7 TYR C C 175.808 0.000 1 54 7 7 TYR CA C 58.151 0.026 1 55 7 7 TYR CB C 38.194 0.005 1 56 7 7 TYR CD1 C 133.207 0.059 3 57 7 7 TYR CD2 C 133.207 0.059 3 58 7 7 TYR CE1 C 118.406 0.084 3 59 7 7 TYR CE2 C 118.406 0.084 3 60 7 7 TYR N N 120.339 0.300 1 61 8 8 LYS H H 7.829 0.002 1 62 8 8 LYS HA H 4.150 0.017 1 63 8 8 LYS HB2 H 1.710 0.003 2 64 8 8 LYS HB3 H 1.653 0.005 2 65 8 8 LYS HG2 H 1.229 0.003 2 66 8 8 LYS HG3 H 1.276 0.002 2 67 8 8 LYS HD2 H 1.544 0.001 2 68 8 8 LYS HD3 H 1.544 0.001 2 69 8 8 LYS HE2 H 2.879 0.003 2 70 8 8 LYS HE3 H 2.879 0.003 2 71 8 8 LYS C C 175.868 0.000 1 72 8 8 LYS CA C 56.562 0.010 1 73 8 8 LYS CB C 33.158 0.035 1 74 8 8 LYS CG C 24.607 0.014 1 75 8 8 LYS CD C 29.070 0.012 1 76 8 8 LYS CE C 42.075 0.020 1 77 8 8 LYS N N 121.700 0.038 1 78 9 9 ASP H H 8.137 0.020 1 79 9 9 ASP HA H 4.638 0.020 1 80 9 9 ASP HB2 H 2.793 0.005 2 81 9 9 ASP HB3 H 2.658 0.001 2 82 9 9 ASP C C 175.972 0.000 1 83 9 9 ASP CA C 54.624 0.300 1 84 9 9 ASP CB C 41.539 0.018 1 85 9 9 ASP N N 119.811 0.300 1 86 10 10 ASN H H 8.292 0.020 1 87 10 10 ASN HA H 4.972 0.002 1 88 10 10 ASN HB2 H 2.925 0.005 2 89 10 10 ASN HB3 H 2.925 0.005 2 90 10 10 ASN HD21 H 6.926 0.001 2 91 10 10 ASN HD22 H 7.411 0.005 2 92 10 10 ASN CA C 52.845 0.057 1 93 10 10 ASN CB C 38.759 0.087 1 94 10 10 ASN N N 119.794 0.300 1 95 10 10 ASN ND2 N 111.365 0.017 1 96 11 11 ALA HA H 4.603 0.020 1 97 11 11 ALA HB H 1.524 0.002 1 98 11 11 ALA CA C 53.249 0.300 1 99 11 11 ALA CB C 19.188 0.030 1 100 12 12 TYR H H 8.057 0.005 1 101 12 12 TYR HA H 5.144 0.007 1 102 12 12 TYR HB2 H 2.775 0.006 2 103 12 12 TYR HB3 H 2.775 0.006 2 104 12 12 TYR HD1 H 6.950 0.004 3 105 12 12 TYR HD2 H 6.950 0.004 3 106 12 12 TYR HE1 H 6.435 0.004 3 107 12 12 TYR HE2 H 6.435 0.004 3 108 12 12 TYR C C 177.773 0.000 1 109 12 12 TYR CA C 57.183 0.063 1 110 12 12 TYR CB C 42.582 0.056 1 111 12 12 TYR CD1 C 133.293 0.078 3 112 12 12 TYR CD2 C 133.293 0.078 3 113 12 12 TYR CE1 C 117.904 0.080 3 114 12 12 TYR CE2 C 117.904 0.080 3 115 12 12 TYR N N 118.889 0.033 1 116 13 13 ILE H H 9.310 0.005 1 117 13 13 ILE HA H 5.154 0.003 1 118 13 13 ILE HB H 1.672 0.003 1 119 13 13 ILE HG12 H 0.992 0.020 2 120 13 13 ILE HG13 H 1.396 0.006 2 121 13 13 ILE HG2 H 0.782 0.002 1 122 13 13 ILE HD1 H 0.732 0.003 1 123 13 13 ILE C C 174.312 0.000 1 124 13 13 ILE CA C 60.036 0.025 1 125 13 13 ILE CB C 39.896 0.065 1 126 13 13 ILE CG1 C 25.741 0.030 1 127 13 13 ILE CG2 C 18.843 0.030 1 128 13 13 ILE CD1 C 14.937 0.053 1 129 13 13 ILE N N 112.765 0.037 1 130 14 14 TYR H H 9.252 0.004 1 131 14 14 TYR HA H 4.707 0.020 1 132 14 14 TYR HB2 H 2.656 0.003 2 133 14 14 TYR HB3 H 2.782 0.020 2 134 14 14 TYR HD1 H 6.736 0.004 3 135 14 14 TYR HD2 H 6.736 0.004 3 136 14 14 TYR HE1 H 6.375 0.004 3 137 14 14 TYR HE2 H 6.375 0.004 3 138 14 14 TYR C C 173.058 0.000 1 139 14 14 TYR CA C 56.212 0.300 1 140 14 14 TYR CB C 40.219 0.056 1 141 14 14 TYR CD1 C 133.305 0.080 3 142 14 14 TYR CD2 C 133.305 0.080 3 143 14 14 TYR CE1 C 117.669 0.075 3 144 14 14 TYR CE2 C 117.669 0.075 3 145 14 14 TYR N N 124.417 0.042 1 146 15 15 ILE H H 8.558 0.009 1 147 15 15 ILE HA H 4.265 0.003 1 148 15 15 ILE HB H 1.232 0.004 1 149 15 15 ILE HG12 H 1.073 0.020 2 150 15 15 ILE HG13 H 0.388 0.004 2 151 15 15 ILE HG2 H 0.735 0.002 1 152 15 15 ILE HD1 H -0.291 0.003 1 153 15 15 ILE C C 173.705 0.000 1 154 15 15 ILE CA C 59.486 0.043 1 155 15 15 ILE CB C 40.002 0.066 1 156 15 15 ILE CG1 C 26.086 0.023 1 157 15 15 ILE CG2 C 19.598 0.018 1 158 15 15 ILE CD1 C 14.672 0.059 1 159 15 15 ILE N N 127.660 0.041 1 160 16 16 GLY H H 9.516 0.005 1 161 16 16 GLY HA2 H 4.642 0.020 2 162 16 16 GLY HA3 H 3.610 0.006 2 163 16 16 GLY C C 173.110 0.000 1 164 16 16 GLY CA C 43.249 0.038 1 165 16 16 GLY N N 112.792 0.050 1 166 17 17 ASN H H 8.511 0.004 1 167 17 17 ASN HA H 4.396 0.001 1 168 17 17 ASN HB2 H 2.441 0.004 2 169 17 17 ASN HB3 H 3.871 0.005 2 170 17 17 ASN HD21 H 6.914 0.004 2 171 17 17 ASN HD22 H 8.412 0.003 2 172 17 17 ASN C C 174.854 0.000 1 173 17 17 ASN CA C 53.236 0.044 1 174 17 17 ASN CB C 37.933 0.044 1 175 17 17 ASN N N 115.139 0.040 1 176 17 17 ASN ND2 N 112.612 0.051 1 177 18 18 LEU H H 7.839 0.002 1 178 18 18 LEU HA H 4.036 0.004 1 179 18 18 LEU HB2 H 1.035 0.004 2 180 18 18 LEU HB3 H 1.166 0.001 2 181 18 18 LEU HG H 1.237 0.004 1 182 18 18 LEU HD1 H 0.421 0.003 2 183 18 18 LEU HD2 H 0.658 0.002 2 184 18 18 LEU C C 178.161 0.000 1 185 18 18 LEU CA C 53.884 0.035 1 186 18 18 LEU CB C 42.562 0.023 1 187 18 18 LEU CG C 26.286 0.040 1 188 18 18 LEU CD1 C 26.983 0.047 2 189 18 18 LEU CD2 C 24.206 0.027 2 190 18 18 LEU N N 114.660 0.022 1 191 19 19 ASN H H 8.779 0.008 1 192 19 19 ASN HA H 4.363 0.005 1 193 19 19 ASN HB2 H 2.434 0.005 2 194 19 19 ASN HB3 H 2.644 0.005 2 195 19 19 ASN HD21 H 8.209 0.006 1 196 19 19 ASN HD22 H 7.281 0.008 1 197 19 19 ASN C C 178.037 0.000 1 198 19 19 ASN CA C 54.604 0.059 1 199 19 19 ASN CB C 38.812 0.049 1 200 19 19 ASN N N 122.707 0.039 1 201 19 19 ASN ND2 N 114.922 0.071 1 202 20 20 ARG H H 8.954 0.020 1 203 20 20 ARG HA H 3.853 0.020 1 204 20 20 ARG HB2 H 1.833 0.005 2 205 20 20 ARG HB3 H 2.070 0.003 2 206 20 20 ARG HG2 H 1.799 0.003 2 207 20 20 ARG HG3 H 1.486 0.004 2 208 20 20 ARG HD2 H 3.199 0.003 2 209 20 20 ARG HD3 H 3.168 0.002 2 210 20 20 ARG C C 175.612 0.000 1 211 20 20 ARG CA C 58.774 0.300 1 212 20 20 ARG CB C 29.684 0.027 1 213 20 20 ARG CG C 28.226 0.023 1 214 20 20 ARG CD C 42.964 0.011 1 215 20 20 ARG N N 128.724 0.300 1 216 21 21 GLU H H 9.092 0.005 1 217 21 21 GLU HA H 4.273 0.004 1 218 21 21 GLU HB2 H 1.928 0.009 2 219 21 21 GLU HB3 H 2.126 0.004 2 220 21 21 GLU HG2 H 2.339 0.003 2 221 21 21 GLU HG3 H 2.235 0.003 2 222 21 21 GLU C C 177.285 0.000 1 223 21 21 GLU CA C 56.782 0.029 1 224 21 21 GLU CB C 30.498 0.033 1 225 21 21 GLU CG C 37.259 0.068 1 226 21 21 GLU N N 117.609 0.035 1 227 22 22 LEU H H 7.208 0.003 1 228 22 22 LEU HA H 4.556 0.020 1 229 22 22 LEU HB2 H 1.381 0.003 2 230 22 22 LEU HB3 H 1.852 0.006 2 231 22 22 LEU HG H 1.733 0.005 1 232 22 22 LEU HD1 H 0.877 0.008 2 233 22 22 LEU HD2 H 0.994 0.004 2 234 22 22 LEU C C 178.328 0.000 1 235 22 22 LEU CA C 55.656 0.300 1 236 22 22 LEU CB C 42.226 0.034 1 237 22 22 LEU CG C 27.140 0.049 1 238 22 22 LEU CD1 C 24.023 0.044 2 239 22 22 LEU CD2 C 27.749 0.051 2 240 22 22 LEU N N 116.169 0.051 1 241 23 23 THR H H 8.732 0.005 1 242 23 23 THR HA H 4.349 0.002 1 243 23 23 THR HB H 5.242 0.003 1 244 23 23 THR HG1 H 5.468 0.008 1 245 23 23 THR HG2 H 1.256 0.004 1 246 23 23 THR C C 175.225 0.000 1 247 23 23 THR CA C 59.960 0.067 1 248 23 23 THR CB C 72.172 0.028 1 249 23 23 THR CG2 C 21.888 0.050 1 250 23 23 THR N N 113.733 0.032 1 251 24 24 GLU H H 9.761 0.003 1 252 24 24 GLU HA H 3.657 0.005 1 253 24 24 GLU HB2 H 1.620 0.004 2 254 24 24 GLU HB3 H 1.363 0.001 2 255 24 24 GLU HG2 H 2.562 0.006 2 256 24 24 GLU HG3 H 2.093 0.007 2 257 24 24 GLU C C 178.983 0.000 1 258 24 24 GLU CA C 63.571 0.048 1 259 24 24 GLU CB C 27.346 0.036 1 260 24 24 GLU CG C 38.391 0.028 1 261 24 24 GLU N N 119.838 0.041 1 262 25 25 GLY H H 8.486 0.003 1 263 25 25 GLY HA2 H 3.886 0.006 2 264 25 25 GLY HA3 H 3.723 0.003 2 265 25 25 GLY C C 175.139 0.000 1 266 25 25 GLY CA C 47.605 0.024 1 267 25 25 GLY N N 104.462 0.020 1 268 26 26 ASP H H 7.960 0.005 1 269 26 26 ASP HA H 4.570 0.020 1 270 26 26 ASP HB2 H 2.555 0.006 2 271 26 26 ASP HB3 H 3.232 0.009 2 272 26 26 ASP C C 178.135 0.000 1 273 26 26 ASP CA C 57.812 0.300 1 274 26 26 ASP CB C 41.885 0.055 1 275 26 26 ASP N N 123.296 0.025 1 276 27 27 ILE H H 8.159 0.002 1 277 27 27 ILE HA H 3.607 0.004 1 278 27 27 ILE HB H 1.957 0.003 1 279 27 27 ILE HG12 H 1.719 0.002 2 280 27 27 ILE HG13 H 0.896 0.008 2 281 27 27 ILE HG2 H 0.574 0.001 1 282 27 27 ILE HD1 H 0.611 0.001 1 283 27 27 ILE C C 178.424 0.000 1 284 27 27 ILE CA C 65.741 0.056 1 285 27 27 ILE CB C 37.712 0.048 1 286 27 27 ILE CG1 C 29.001 0.032 1 287 27 27 ILE CG2 C 17.965 0.022 1 288 27 27 ILE CD1 C 14.155 0.020 1 289 27 27 ILE N N 118.853 0.015 1 290 28 28 LEU H H 8.414 0.002 1 291 28 28 LEU HA H 3.904 0.011 1 292 28 28 LEU HB2 H 2.385 0.005 2 293 28 28 LEU HB3 H 1.225 0.008 2 294 28 28 LEU HG H 2.033 0.010 1 295 28 28 LEU HD1 H 0.759 0.005 2 296 28 28 LEU HD2 H 0.986 0.002 2 297 28 28 LEU C C 180.057 0.000 1 298 28 28 LEU CA C 58.531 0.066 1 299 28 28 LEU CB C 41.945 0.035 1 300 28 28 LEU CG C 26.531 0.300 1 301 28 28 LEU CD1 C 23.193 0.074 2 302 28 28 LEU CD2 C 26.216 0.037 2 303 28 28 LEU N N 118.549 0.037 1 304 29 29 THR H H 8.715 0.004 1 305 29 29 THR HA H 4.032 0.006 1 306 29 29 THR HB H 4.473 0.008 1 307 29 29 THR HG1 H 5.102 0.012 1 308 29 29 THR HG2 H 1.364 0.004 1 309 29 29 THR C C 175.113 0.000 1 310 29 29 THR CA C 66.754 0.037 1 311 29 29 THR CB C 68.490 0.031 1 312 29 29 THR CG2 C 22.921 0.074 1 313 29 29 THR N N 122.156 0.050 1 314 30 30 VAL H H 7.713 0.010 1 315 30 30 VAL HA H 3.831 0.007 1 316 30 30 VAL HB H 2.151 0.005 1 317 30 30 VAL HG1 H 1.111 0.003 2 318 30 30 VAL HG2 H 0.456 0.003 2 319 30 30 VAL C C 179.968 0.000 1 320 30 30 VAL CA C 65.515 0.029 1 321 30 30 VAL CB C 33.044 0.020 1 322 30 30 VAL CG1 C 23.297 0.056 2 323 30 30 VAL CG2 C 20.885 0.055 2 324 30 30 VAL N N 116.487 0.043 1 325 31 31 PHE H H 8.876 0.006 1 326 31 31 PHE HA H 3.867 0.004 1 327 31 31 PHE HB2 H 2.920 0.010 2 328 31 31 PHE HB3 H 3.110 0.008 2 329 31 31 PHE HD1 H 7.858 0.005 3 330 31 31 PHE HD2 H 7.858 0.005 3 331 31 31 PHE HE1 H 6.979 0.004 3 332 31 31 PHE HE2 H 6.979 0.004 3 333 31 31 PHE C C 179.577 0.000 1 334 31 31 PHE CA C 62.403 0.035 1 335 31 31 PHE CB C 37.313 0.025 1 336 31 31 PHE CD1 C 132.157 0.077 3 337 31 31 PHE CD2 C 132.157 0.077 3 338 31 31 PHE CE1 C 130.261 0.300 3 339 31 31 PHE CE2 C 130.261 0.300 3 340 31 31 PHE N N 113.658 0.036 1 341 32 32 SER H H 8.106 0.002 1 342 32 32 SER HA H 5.381 0.006 1 343 32 32 SER HB2 H 4.034 0.005 2 344 32 32 SER HB3 H 4.034 0.005 2 345 32 32 SER HG H 6.106 0.010 1 346 32 32 SER C C 172.662 0.000 1 347 32 32 SER CA C 61.338 0.030 1 348 32 32 SER CB C 63.875 0.072 1 349 32 32 SER N N 118.635 0.042 1 350 33 33 GLU H H 6.964 0.006 1 351 33 33 GLU HA H 2.157 0.016 1 352 33 33 GLU HB2 H 0.589 0.003 2 353 33 33 GLU HB3 H 0.589 0.003 2 354 33 33 GLU HG2 H 0.336 0.020 2 355 33 33 GLU HG3 H 0.336 0.020 2 356 33 33 GLU C C 174.223 0.000 1 357 33 33 GLU CA C 59.640 0.300 1 358 33 33 GLU CB C 27.831 0.300 1 359 33 33 GLU CG C 34.426 0.300 1 360 33 33 GLU N N 121.234 0.036 1 361 34 34 TYR H H 6.229 0.005 1 362 34 34 TYR HA H 4.153 0.008 1 363 34 34 TYR HB2 H 3.422 0.006 2 364 34 34 TYR HB3 H 2.223 0.016 2 365 34 34 TYR HD1 H 6.654 0.004 3 366 34 34 TYR HD2 H 6.654 0.004 3 367 34 34 TYR HE1 H 6.493 0.003 3 368 34 34 TYR HE2 H 6.493 0.003 3 369 34 34 TYR C C 173.208 0.000 1 370 34 34 TYR CA C 57.329 0.040 1 371 34 34 TYR CB C 38.878 0.056 1 372 34 34 TYR CD1 C 132.023 0.080 3 373 34 34 TYR CD2 C 132.023 0.080 3 374 34 34 TYR CE1 C 118.100 0.085 3 375 34 34 TYR CE2 C 118.100 0.085 3 376 34 34 TYR N N 107.930 0.057 1 377 35 35 GLY H H 7.257 0.005 1 378 35 35 GLY HA2 H 4.125 0.010 2 379 35 35 GLY HA3 H 3.725 0.007 2 380 35 35 GLY C C 170.379 0.000 1 381 35 35 GLY CA C 44.679 0.038 1 382 35 35 GLY N N 103.542 0.026 1 383 36 36 VAL H H 8.438 0.004 1 384 36 36 VAL HA H 4.504 0.001 1 385 36 36 VAL HB H 2.096 0.004 1 386 36 36 VAL HG1 H 1.039 0.003 2 387 36 36 VAL HG2 H 0.922 0.004 2 388 36 36 VAL CA C 59.715 0.043 1 389 36 36 VAL CB C 34.031 0.021 1 390 36 36 VAL CG1 C 21.350 0.073 2 391 36 36 VAL CG2 C 20.708 0.039 2 392 36 36 VAL N N 120.446 0.030 1 393 37 37 PRO HA H 4.703 0.020 1 394 37 37 PRO HB2 H 1.732 0.004 2 395 37 37 PRO HB3 H 1.607 0.004 2 396 37 37 PRO HG2 H 1.995 0.006 2 397 37 37 PRO HG3 H 1.525 0.004 2 398 37 37 PRO HD2 H 3.825 0.003 2 399 37 37 PRO HD3 H 3.825 0.003 2 400 37 37 PRO CA C 62.374 0.300 1 401 37 37 PRO CB C 32.071 0.048 1 402 37 37 PRO CG C 28.599 0.050 1 403 37 37 PRO CD C 51.814 0.049 1 404 38 38 VAL H H 8.966 0.005 1 405 38 38 VAL HA H 4.482 0.005 1 406 38 38 VAL HB H 2.284 0.005 1 407 38 38 VAL HG1 H 0.890 0.004 2 408 38 38 VAL HG2 H 0.444 0.002 2 409 38 38 VAL CA C 60.454 0.041 1 410 38 38 VAL CB C 32.504 0.022 1 411 38 38 VAL CG1 C 21.143 0.014 2 412 38 38 VAL CG2 C 18.417 0.017 2 413 38 38 VAL N N 113.929 0.060 1 414 39 39 ASP H H 7.500 0.002 1 415 39 39 ASP HA H 4.675 0.020 1 416 39 39 ASP HB2 H 2.182 0.008 2 417 39 39 ASP HB3 H 2.649 0.004 2 418 39 39 ASP C C 174.637 0.000 1 419 39 39 ASP CA C 54.688 0.300 1 420 39 39 ASP CB C 43.807 0.016 1 421 39 39 ASP N N 118.213 0.022 1 422 40 40 VAL H H 7.657 0.003 1 423 40 40 VAL HA H 4.991 0.004 1 424 40 40 VAL HB H 2.013 0.004 1 425 40 40 VAL HG1 H 0.838 0.002 2 426 40 40 VAL HG2 H 0.944 0.003 2 427 40 40 VAL C C 170.562 0.000 1 428 40 40 VAL CA C 60.358 0.033 1 429 40 40 VAL CB C 34.219 0.035 1 430 40 40 VAL CG1 C 21.423 0.032 2 431 40 40 VAL CG2 C 18.991 0.038 2 432 40 40 VAL N N 121.576 0.037 1 433 41 41 ILE H H 8.901 0.004 1 434 41 41 ILE HA H 4.818 0.020 1 435 41 41 ILE HB H 1.706 0.008 1 436 41 41 ILE HG12 H 1.339 0.006 2 437 41 41 ILE HG13 H 1.809 0.003 2 438 41 41 ILE HG2 H 0.767 0.002 1 439 41 41 ILE HD1 H 0.278 0.005 1 440 41 41 ILE C C 175.425 0.000 1 441 41 41 ILE CA C 61.490 0.300 1 442 41 41 ILE CB C 42.556 0.040 1 443 41 41 ILE CG1 C 29.876 0.021 1 444 41 41 ILE CG2 C 19.692 0.031 1 445 41 41 ILE CD1 C 17.050 0.023 1 446 41 41 ILE N N 125.384 0.023 1 447 42 42 LEU H H 8.344 0.004 1 448 42 42 LEU HA H 4.461 0.004 1 449 42 42 LEU HB2 H 2.259 0.006 2 450 42 42 LEU HB3 H 2.259 0.006 2 451 42 42 LEU HG H 1.249 0.002 1 452 42 42 LEU HD1 H 0.731 0.001 2 453 42 42 LEU HD2 H 0.693 0.001 2 454 42 42 LEU C C 174.934 0.000 1 455 42 42 LEU CA C 53.377 0.046 1 456 42 42 LEU CB C 43.539 0.061 1 457 42 42 LEU CG C 26.948 0.028 1 458 42 42 LEU CD1 C 25.670 0.023 2 459 42 42 LEU CD2 C 22.968 0.031 2 460 42 42 LEU N N 128.888 0.025 1 461 43 43 SER H H 8.362 0.009 1 462 43 43 SER HA H 3.876 0.008 1 463 43 43 SER HB2 H 2.746 0.003 2 464 43 43 SER HB3 H 2.602 0.004 2 465 43 43 SER C C 173.869 0.000 1 466 43 43 SER CA C 59.688 0.022 1 467 43 43 SER CB C 62.673 0.035 1 468 43 43 SER N N 122.818 0.019 1 469 44 44 ARG H H 8.079 0.004 1 470 44 44 ARG HA H 4.829 0.020 1 471 44 44 ARG HB2 H 1.167 0.003 2 472 44 44 ARG HB3 H 1.167 0.003 2 473 44 44 ARG HD2 H 2.813 0.007 2 474 44 44 ARG HD3 H 3.133 0.007 2 475 44 44 ARG HE H 8.321 0.004 1 476 44 44 ARG HH12 H 6.892 0.001 2 477 44 44 ARG C C 175.031 0.000 1 478 44 44 ARG CA C 54.062 0.300 1 479 44 44 ARG CB C 34.298 0.023 1 480 44 44 ARG CD C 43.430 0.078 1 481 44 44 ARG N N 128.045 0.025 1 482 44 44 ARG NE N 84.491 0.048 1 483 44 44 ARG NH1 N 70.398 0.020 2 484 45 45 ASP H H 8.663 0.002 1 485 45 45 ASP HA H 4.237 0.002 1 486 45 45 ASP HB2 H 2.995 0.004 2 487 45 45 ASP HB3 H 2.541 0.002 2 488 45 45 ASP C C 177.487 0.000 1 489 45 45 ASP CA C 54.917 0.029 1 490 45 45 ASP CB C 43.611 0.030 1 491 45 45 ASP N N 123.491 0.026 1 492 46 46 GLU H H 9.007 0.008 1 493 46 46 GLU HA H 3.907 0.005 1 494 46 46 GLU HB2 H 2.048 0.015 2 495 46 46 GLU HB3 H 1.964 0.012 2 496 46 46 GLU HG2 H 2.233 0.003 2 497 46 46 GLU HG3 H 2.292 0.003 2 498 46 46 GLU C C 175.655 0.000 1 499 46 46 GLU CA C 58.873 0.059 1 500 46 46 GLU CB C 29.654 0.032 1 501 46 46 GLU CG C 36.430 0.034 1 502 46 46 GLU N N 125.446 0.036 1 503 47 47 ASN H H 8.947 0.008 1 504 47 47 ASN HA H 4.884 0.004 1 505 47 47 ASN HB2 H 2.965 0.002 2 506 47 47 ASN HB3 H 2.770 0.002 2 507 47 47 ASN HD21 H 6.970 0.001 2 508 47 47 ASN HD22 H 7.840 0.001 2 509 47 47 ASN C C 176.665 0.000 1 510 47 47 ASN CA C 54.939 0.022 1 511 47 47 ASN CB C 40.230 0.020 1 512 47 47 ASN N N 115.343 0.035 1 513 47 47 ASN ND2 N 114.641 0.034 1 514 48 48 THR H H 8.450 0.002 1 515 48 48 THR HA H 4.468 0.002 1 516 48 48 THR HB H 4.394 0.003 1 517 48 48 THR HG2 H 1.166 0.002 1 518 48 48 THR C C 176.465 0.000 1 519 48 48 THR CA C 61.555 0.049 1 520 48 48 THR CB C 71.342 0.045 1 521 48 48 THR CG2 C 21.113 0.024 1 522 48 48 THR N N 107.604 0.030 1 523 49 49 GLY H H 8.632 0.002 1 524 49 49 GLY HA2 H 4.252 0.006 2 525 49 49 GLY HA3 H 3.633 0.005 2 526 49 49 GLY C C 173.193 0.000 1 527 49 49 GLY CA C 45.723 0.035 1 528 49 49 GLY N N 111.809 0.015 1 529 50 50 GLU H H 7.825 0.001 1 530 50 50 GLU HA H 4.133 0.003 1 531 50 50 GLU HB2 H 2.032 0.002 2 532 50 50 GLU HB3 H 1.876 0.004 2 533 50 50 GLU HG2 H 2.293 0.002 2 534 50 50 GLU HG3 H 2.236 0.002 2 535 50 50 GLU C C 176.586 0.000 1 536 50 50 GLU CA C 56.532 0.020 1 537 50 50 GLU CB C 31.084 0.025 1 538 50 50 GLU CG C 36.462 0.020 1 539 50 50 GLU N N 120.089 0.028 1 540 51 51 SER H H 8.871 0.005 1 541 51 51 SER HA H 4.273 0.004 1 542 51 51 SER HB2 H 4.134 0.003 2 543 51 51 SER HB3 H 4.134 0.003 2 544 51 51 SER C C 176.516 0.000 1 545 51 51 SER CA C 58.415 0.007 1 546 51 51 SER CB C 64.668 0.002 1 547 51 51 SER N N 115.686 0.032 1 548 52 52 GLN H H 9.103 0.004 1 549 52 52 GLN HA H 4.491 0.002 1 550 52 52 GLN HB2 H 1.368 0.006 2 551 52 52 GLN HB3 H 2.380 0.002 2 552 52 52 GLN HG2 H 2.166 0.004 2 553 52 52 GLN HG3 H 2.270 0.005 2 554 52 52 GLN HE21 H 6.882 0.003 2 555 52 52 GLN HE22 H 7.606 0.002 2 556 52 52 GLN C C 177.471 0.000 1 557 52 52 GLN CA C 55.147 0.018 1 558 52 52 GLN CB C 29.880 0.035 1 559 52 52 GLN CG C 34.827 0.051 1 560 52 52 GLN N N 123.284 0.037 1 561 52 52 GLN NE2 N 112.512 0.032 1 562 53 53 GLY H H 8.888 0.002 1 563 53 53 GLY HA2 H 4.160 0.005 2 564 53 53 GLY HA3 H 3.423 0.005 2 565 53 53 GLY C C 172.010 0.000 1 566 53 53 GLY CA C 46.645 0.045 1 567 53 53 GLY N N 105.865 0.014 1 568 54 54 PHE H H 6.879 0.006 1 569 54 54 PHE HA H 5.346 0.008 1 570 54 54 PHE HB2 H 3.224 0.007 2 571 54 54 PHE HB3 H 2.616 0.012 2 572 54 54 PHE HD1 H 6.842 0.003 3 573 54 54 PHE HD2 H 6.842 0.003 3 574 54 54 PHE HE1 H 7.435 0.004 3 575 54 54 PHE HE2 H 7.435 0.004 3 576 54 54 PHE C C 171.548 0.000 1 577 54 54 PHE CA C 55.671 0.045 1 578 54 54 PHE CB C 40.680 0.034 1 579 54 54 PHE CD1 C 132.980 0.161 3 580 54 54 PHE CD2 C 132.980 0.161 3 581 54 54 PHE CE1 C 131.173 0.094 3 582 54 54 PHE CE2 C 131.173 0.094 3 583 54 54 PHE N N 112.097 0.058 1 584 55 55 ALA H H 9.051 0.006 1 585 55 55 ALA HA H 5.123 0.005 1 586 55 55 ALA HB H 1.047 0.001 1 587 55 55 ALA C C 173.074 0.000 1 588 55 55 ALA CA C 49.529 0.027 1 589 55 55 ALA CB C 25.739 0.025 1 590 55 55 ALA N N 122.332 0.049 1 591 56 56 TYR H H 9.007 0.005 1 592 56 56 TYR HA H 5.674 0.005 1 593 56 56 TYR HB2 H 2.578 0.007 2 594 56 56 TYR HB3 H 2.297 0.006 2 595 56 56 TYR HD1 H 6.835 0.004 3 596 56 56 TYR HD2 H 6.835 0.004 3 597 56 56 TYR HE1 H 7.057 0.003 3 598 56 56 TYR HE2 H 7.057 0.003 3 599 56 56 TYR C C 175.292 0.000 1 600 56 56 TYR CA C 55.581 0.060 1 601 56 56 TYR CB C 42.347 0.040 1 602 56 56 TYR CD1 C 133.291 0.135 3 603 56 56 TYR CD2 C 133.291 0.135 3 604 56 56 TYR CE1 C 117.735 0.043 3 605 56 56 TYR CE2 C 117.735 0.043 3 606 56 56 TYR N N 115.022 0.072 1 607 57 57 LEU H H 8.648 0.002 1 608 57 57 LEU HA H 4.759 0.020 1 609 57 57 LEU HB2 H 0.876 0.005 2 610 57 57 LEU HB3 H 1.068 0.006 2 611 57 57 LEU HG H 1.502 0.005 1 612 57 57 LEU HD1 H 0.340 0.002 2 613 57 57 LEU HD2 H -0.308 0.001 2 614 57 57 LEU C C 172.173 0.000 1 615 57 57 LEU CA C 54.816 0.300 1 616 57 57 LEU CB C 46.906 0.019 1 617 57 57 LEU CG C 26.219 0.062 1 618 57 57 LEU CD1 C 26.912 0.026 2 619 57 57 LEU CD2 C 24.633 0.018 2 620 57 57 LEU N N 122.695 0.046 1 621 58 58 LYS H H 7.948 0.004 1 622 58 58 LYS HA H 4.465 0.003 1 623 58 58 LYS HB2 H 0.047 0.004 2 624 58 58 LYS HB3 H 0.831 0.014 2 625 58 58 LYS HG2 H 0.956 0.003 2 626 58 58 LYS HG3 H 1.105 0.003 2 627 58 58 LYS HD2 H 1.274 0.004 2 628 58 58 LYS HD3 H 1.071 0.004 2 629 58 58 LYS HE2 H 2.742 0.002 2 630 58 58 LYS HE3 H 2.742 0.002 2 631 58 58 LYS C C 174.900 0.000 1 632 58 58 LYS CA C 54.623 0.063 1 633 58 58 LYS CB C 36.546 0.036 1 634 58 58 LYS CG C 24.600 0.041 1 635 58 58 LYS CD C 29.436 0.300 1 636 58 58 LYS CE C 42.220 0.035 1 637 58 58 LYS N N 125.954 0.047 1 638 59 59 TYR H H 9.007 0.007 1 639 59 59 TYR HA H 5.100 0.005 1 640 59 59 TYR HB2 H 2.519 0.004 2 641 59 59 TYR HB3 H 3.203 0.002 2 642 59 59 TYR HD1 H 6.707 0.005 3 643 59 59 TYR HD2 H 6.707 0.005 3 644 59 59 TYR CA C 57.974 0.062 1 645 59 59 TYR CB C 42.498 0.044 1 646 59 59 TYR N N 126.396 0.028 1 647 60 60 GLU H H 8.973 0.004 1 648 60 60 GLU HA H 3.873 0.003 1 649 60 60 GLU HB2 H 2.050 0.006 2 650 60 60 GLU HB3 H 2.109 0.007 2 651 60 60 GLU HG2 H 2.214 0.006 2 652 60 60 GLU HG3 H 2.214 0.006 2 653 60 60 GLU C C 175.081 0.000 1 654 60 60 GLU CA C 59.053 0.020 1 655 60 60 GLU CB C 30.867 0.046 1 656 60 60 GLU CG C 36.225 0.054 1 657 60 60 GLU N N 120.848 0.049 1 658 61 61 ASP H H 8.017 0.013 1 659 61 61 ASP HA H 4.866 0.003 1 660 61 61 ASP HB2 H 2.438 0.005 2 661 61 61 ASP HB3 H 3.011 0.011 2 662 61 61 ASP C C 176.598 0.000 1 663 61 61 ASP CA C 51.112 0.300 1 664 61 61 ASP CB C 43.424 0.044 1 665 61 61 ASP N N 117.604 0.090 1 666 62 62 GLN H H 9.007 0.010 1 667 62 62 GLN HA H 4.270 0.004 1 668 62 62 GLN HB2 H 2.196 0.001 2 669 62 62 GLN HB3 H 2.117 0.004 2 670 62 62 GLN HG2 H 2.509 0.004 2 671 62 62 GLN HG3 H 2.454 0.003 2 672 62 62 GLN HE21 H 7.461 0.002 2 673 62 62 GLN HE22 H 6.723 0.002 2 674 62 62 GLN C C 178.514 0.000 1 675 62 62 GLN CA C 58.505 0.055 1 676 62 62 GLN CB C 27.973 0.034 1 677 62 62 GLN CG C 33.367 0.057 1 678 62 62 GLN N N 126.427 0.047 1 679 62 62 GLN NE2 N 111.047 0.083 1 680 63 63 ARG H H 9.013 0.006 1 681 63 63 ARG HA H 3.720 0.007 1 682 63 63 ARG C C 178.566 0.000 1 683 63 63 ARG CA C 59.082 0.037 1 684 63 63 ARG N N 121.369 0.030 1 685 64 64 SER H H 8.207 0.003 1 686 64 64 SER HA H 3.746 0.006 1 687 64 64 SER HB2 H 3.233 0.020 2 688 64 64 SER HB3 H 3.233 0.020 2 689 64 64 SER HG H 5.788 0.002 1 690 64 64 SER C C 175.695 0.000 1 691 64 64 SER CA C 63.651 0.046 1 692 64 64 SER N N 115.216 0.032 1 693 65 65 THR H H 7.640 0.005 1 694 65 65 THR HA H 3.785 0.003 1 695 65 65 THR HB H 4.171 0.003 1 696 65 65 THR HG2 H 1.556 0.002 1 697 65 65 THR C C 175.556 0.000 1 698 65 65 THR CA C 66.178 0.052 1 699 65 65 THR CB C 68.414 0.038 1 700 65 65 THR CG2 C 23.532 0.048 1 701 65 65 THR N N 111.402 0.068 1 702 66 66 ILE H H 6.702 0.003 1 703 66 66 ILE HA H 3.702 0.004 1 704 66 66 ILE HB H 2.211 0.009 1 705 66 66 ILE HG12 H 1.236 0.005 2 706 66 66 ILE HG13 H 1.671 0.005 2 707 66 66 ILE HG2 H 1.030 0.002 1 708 66 66 ILE HD1 H 0.942 0.004 1 709 66 66 ILE C C 177.292 0.000 1 710 66 66 ILE CA C 64.254 0.034 1 711 66 66 ILE CB C 38.399 0.016 1 712 66 66 ILE CG1 C 28.607 0.042 1 713 66 66 ILE CG2 C 17.182 0.070 1 714 66 66 ILE CD1 C 13.550 0.052 1 715 66 66 ILE N N 122.905 0.020 1 716 67 67 LEU H H 6.975 0.002 1 717 67 67 LEU HA H 3.730 0.003 1 718 67 67 LEU HB2 H 1.227 0.001 2 719 67 67 LEU HB3 H 2.183 0.002 2 720 67 67 LEU HD1 H 1.135 0.006 2 721 67 67 LEU HD2 H 0.938 0.005 2 722 67 67 LEU C C 179.641 0.000 1 723 67 67 LEU CA C 57.587 0.033 1 724 67 67 LEU CB C 41.682 0.029 1 725 67 67 LEU CD1 C 26.328 0.068 2 726 67 67 LEU CD2 C 24.159 0.073 2 727 67 67 LEU N N 114.425 0.057 1 728 68 68 ALA H H 8.225 0.003 1 729 68 68 ALA HA H 3.435 0.003 1 730 68 68 ALA HB H 1.739 0.003 1 731 68 68 ALA C C 179.087 0.000 1 732 68 68 ALA CA C 55.736 0.037 1 733 68 68 ALA CB C 19.013 0.026 1 734 68 68 ALA N N 120.639 0.019 1 735 69 69 VAL H H 8.162 0.020 1 736 69 69 VAL HA H 3.239 0.003 1 737 69 69 VAL HB H 2.009 0.004 1 738 69 69 VAL HG1 H 0.507 0.004 2 739 69 69 VAL HG2 H 0.877 0.002 2 740 69 69 VAL C C 178.798 0.000 1 741 69 69 VAL CA C 67.025 0.013 1 742 69 69 VAL CB C 31.837 0.048 1 743 69 69 VAL CG1 C 22.915 0.023 2 744 69 69 VAL CG2 C 21.301 0.022 2 745 69 69 VAL N N 118.866 0.300 1 746 70 70 ASP H H 8.262 0.005 1 747 70 70 ASP HA H 4.054 0.004 1 748 70 70 ASP HB2 H 2.127 0.007 2 749 70 70 ASP HB3 H 1.363 0.020 2 750 70 70 ASP C C 178.297 0.000 1 751 70 70 ASP CA C 57.269 0.042 1 752 70 70 ASP CB C 39.622 0.047 1 753 70 70 ASP N N 117.230 0.062 1 754 71 71 ASN H H 7.541 0.003 1 755 71 71 ASN HA H 4.863 0.020 1 756 71 71 ASN HB2 H 2.194 0.007 2 757 71 71 ASN HB3 H 2.456 0.001 2 758 71 71 ASN C C 176.614 0.000 1 759 71 71 ASN CA C 55.601 0.300 1 760 71 71 ASN CB C 41.600 0.069 1 761 71 71 ASN N N 111.214 0.035 1 762 72 72 LEU H H 8.323 0.004 1 763 72 72 LEU HA H 4.649 0.020 1 764 72 72 LEU HB2 H 1.247 0.007 2 765 72 72 LEU HB3 H 1.871 0.004 2 766 72 72 LEU HG H 1.027 0.001 1 767 72 72 LEU HD1 H 0.042 0.003 2 768 72 72 LEU HD2 H 0.165 0.007 2 769 72 72 LEU C C 177.465 0.000 1 770 72 72 LEU CA C 54.351 0.300 1 771 72 72 LEU CB C 42.548 0.026 1 772 72 72 LEU CG C 27.109 0.035 1 773 72 72 LEU CD1 C 26.504 0.020 2 774 72 72 LEU CD2 C 23.176 0.041 2 775 72 72 LEU N N 116.127 0.060 1 776 73 73 ASN H H 6.965 0.004 1 777 73 73 ASN HA H 4.411 0.002 1 778 73 73 ASN HB2 H 2.896 0.011 2 779 73 73 ASN HB3 H 2.973 0.011 2 780 73 73 ASN HD21 H 8.147 0.020 2 781 73 73 ASN HD22 H 7.394 0.020 2 782 73 73 ASN C C 177.085 0.000 1 783 73 73 ASN CA C 56.554 0.073 1 784 73 73 ASN CB C 39.458 0.024 1 785 73 73 ASN CG C 176.907 0.300 1 786 73 73 ASN N N 118.792 0.053 1 787 73 73 ASN ND2 N 116.165 0.009 1 788 74 74 GLY H H 9.389 0.012 1 789 74 74 GLY HA2 H 4.408 0.006 2 790 74 74 GLY HA3 H 3.635 0.004 2 791 74 74 GLY C C 172.848 0.000 1 792 74 74 GLY CA C 45.758 0.010 1 793 74 74 GLY N N 115.779 0.045 1 794 75 75 PHE H H 8.133 0.004 1 795 75 75 PHE HA H 4.287 0.003 1 796 75 75 PHE HB2 H 3.195 0.007 2 797 75 75 PHE HB3 H 2.690 0.005 2 798 75 75 PHE HD1 H 6.835 0.005 3 799 75 75 PHE HD2 H 6.835 0.005 3 800 75 75 PHE HE1 H 7.315 0.015 3 801 75 75 PHE HE2 H 7.315 0.015 3 802 75 75 PHE HZ H 7.420 0.008 1 803 75 75 PHE C C 174.778 0.000 1 804 75 75 PHE CA C 58.873 0.099 1 805 75 75 PHE CB C 41.602 0.076 1 806 75 75 PHE CD1 C 131.732 0.088 3 807 75 75 PHE CD2 C 131.732 0.088 3 808 75 75 PHE CE1 C 131.710 0.095 3 809 75 75 PHE CE2 C 131.710 0.095 3 810 75 75 PHE CZ C 129.742 0.121 1 811 75 75 PHE N N 123.194 0.032 1 812 76 76 LYS H H 7.596 0.003 1 813 76 76 LYS HA H 4.671 0.020 1 814 76 76 LYS HB2 H 1.430 0.005 2 815 76 76 LYS HB3 H 1.196 0.006 2 816 76 76 LYS HG2 H 1.299 0.003 2 817 76 76 LYS HG3 H 0.844 0.004 2 818 76 76 LYS HD2 H 1.535 0.002 2 819 76 76 LYS HD3 H 1.480 0.005 2 820 76 76 LYS HE3 H 2.850 0.002 2 821 76 76 LYS C C 175.286 0.000 1 822 76 76 LYS CA C 56.252 0.300 1 823 76 76 LYS CB C 33.201 0.027 1 824 76 76 LYS CG C 25.590 0.061 1 825 76 76 LYS CD C 29.436 0.300 1 826 76 76 LYS CE C 41.827 0.024 1 827 76 76 LYS N N 127.364 0.032 1 828 77 77 ILE H H 8.004 0.003 1 829 77 77 ILE HA H 4.358 0.005 1 830 77 77 ILE HB H 1.816 0.003 1 831 77 77 ILE HG12 H 1.792 0.004 2 832 77 77 ILE HG13 H 1.286 0.005 2 833 77 77 ILE HG2 H 0.921 0.009 1 834 77 77 ILE HD1 H 1.000 0.002 1 835 77 77 ILE C C 177.519 0.000 1 836 77 77 ILE CA C 60.503 0.011 1 837 77 77 ILE CB C 40.636 0.041 1 838 77 77 ILE CG1 C 27.098 0.026 1 839 77 77 ILE CG2 C 17.821 0.070 1 840 77 77 ILE CD1 C 14.394 0.059 1 841 77 77 ILE N N 120.094 0.035 1 842 78 78 GLY H H 10.183 0.020 1 843 78 78 GLY HA2 H 3.622 0.004 2 844 78 78 GLY HA3 H 4.012 0.004 2 845 78 78 GLY C C 175.944 0.000 1 846 78 78 GLY CA C 47.219 0.050 1 847 78 78 GLY N N 119.932 0.300 1 848 79 79 GLY H H 8.892 0.020 1 849 79 79 GLY HA2 H 4.179 0.004 2 850 79 79 GLY HA3 H 3.583 0.007 2 851 79 79 GLY C C 173.347 0.000 1 852 79 79 GLY CA C 45.092 0.025 1 853 79 79 GLY N N 104.505 0.300 1 854 80 80 ARG H H 7.281 0.002 1 855 80 80 ARG HA H 4.666 0.020 1 856 80 80 ARG HB2 H 1.808 0.004 2 857 80 80 ARG HB3 H 2.040 0.005 2 858 80 80 ARG HG2 H 1.558 0.003 2 859 80 80 ARG HG3 H 1.558 0.003 2 860 80 80 ARG HD2 H 2.898 0.003 2 861 80 80 ARG HD3 H 3.051 0.003 2 862 80 80 ARG C C 174.693 0.000 1 863 80 80 ARG CA C 54.678 0.300 1 864 80 80 ARG CB C 33.407 0.054 1 865 80 80 ARG CG C 27.431 0.067 1 866 80 80 ARG CD C 43.081 0.075 1 867 80 80 ARG N N 119.144 0.033 1 868 81 81 ALA H H 8.673 0.003 1 869 81 81 ALA HA H 4.201 0.003 1 870 81 81 ALA HB H 1.207 0.002 1 871 81 81 ALA C C 176.967 0.000 1 872 81 81 ALA CA C 51.129 0.023 1 873 81 81 ALA CB C 19.200 0.025 1 874 81 81 ALA N N 126.229 0.083 1 875 82 82 LEU H H 8.702 0.005 1 876 82 82 LEU HA H 4.424 0.006 1 877 82 82 LEU HB2 H 1.297 0.005 2 878 82 82 LEU HB3 H 2.481 0.005 2 879 82 82 LEU HG H 2.314 0.006 1 880 82 82 LEU HD1 H 1.128 0.002 2 881 82 82 LEU HD2 H 0.921 0.003 2 882 82 82 LEU C C 177.436 0.000 1 883 82 82 LEU CA C 56.150 0.013 1 884 82 82 LEU CB C 43.273 0.061 1 885 82 82 LEU CG C 27.011 0.055 1 886 82 82 LEU CD1 C 26.270 0.018 2 887 82 82 LEU CD2 C 23.971 0.032 2 888 82 82 LEU N N 125.471 0.042 1 889 83 83 LYS H H 7.853 0.003 1 890 83 83 LYS HA H 5.005 0.004 1 891 83 83 LYS HB2 H 1.769 0.004 2 892 83 83 LYS HB3 H 1.698 0.007 2 893 83 83 LYS HG2 H 1.476 0.006 2 894 83 83 LYS HG3 H 1.476 0.006 2 895 83 83 LYS HD2 H 1.767 0.006 2 896 83 83 LYS HD3 H 1.767 0.006 2 897 83 83 LYS HE2 H 3.013 0.020 2 898 83 83 LYS HE3 H 3.013 0.020 2 899 83 83 LYS C C 174.759 0.000 1 900 83 83 LYS CA C 54.785 0.035 1 901 83 83 LYS CB C 34.446 0.036 1 902 83 83 LYS CG C 24.836 0.025 1 903 83 83 LYS CD C 29.222 0.010 1 904 83 83 LYS CE C 42.336 0.079 1 905 83 83 LYS N N 123.609 0.040 1 906 84 84 ILE H H 8.719 0.004 1 907 84 84 ILE HA H 5.699 0.006 1 908 84 84 ILE HB H 1.686 0.006 1 909 84 84 ILE HG12 H 1.208 0.005 2 910 84 84 ILE HG13 H 1.531 0.002 2 911 84 84 ILE HG2 H 0.907 0.003 1 912 84 84 ILE HD1 H 1.004 0.002 1 913 84 84 ILE C C 174.989 0.000 1 914 84 84 ILE CA C 58.419 0.037 1 915 84 84 ILE CB C 40.367 0.045 1 916 84 84 ILE CG1 C 27.656 0.053 1 917 84 84 ILE CG2 C 19.704 0.044 1 918 84 84 ILE CD1 C 15.002 0.036 1 919 84 84 ILE N N 125.547 0.035 1 920 85 85 ASP H H 8.826 0.005 1 921 85 85 ASP HA H 5.004 0.005 1 922 85 85 ASP HB2 H 2.505 0.005 2 923 85 85 ASP HB3 H 2.718 0.004 2 924 85 85 ASP C C 175.302 0.000 1 925 85 85 ASP CA C 52.481 0.033 1 926 85 85 ASP CB C 45.469 0.040 1 927 85 85 ASP N N 124.650 0.040 1 928 86 86 HIS H H 8.909 0.002 1 929 86 86 HIS HA H 4.703 0.020 1 930 86 86 HIS HB2 H 3.227 0.005 2 931 86 86 HIS HB3 H 2.953 0.005 2 932 86 86 HIS HD2 H 7.119 0.006 1 933 86 86 HIS HE1 H 7.478 0.003 1 934 86 86 HIS C C 175.216 0.000 1 935 86 86 HIS CA C 57.944 0.300 1 936 86 86 HIS CB C 31.480 0.053 1 937 86 86 HIS CD2 C 121.358 0.081 1 938 86 86 HIS CE1 C 137.844 0.063 1 939 86 86 HIS N N 121.936 0.020 1 940 87 87 THR H H 8.521 0.003 1 941 87 87 THR HA H 4.688 0.020 1 942 87 87 THR HB H 4.056 0.003 1 943 87 87 THR HG2 H 1.179 0.003 1 944 87 87 THR CA C 61.030 0.300 1 945 87 87 THR CB C 69.903 0.058 1 946 87 87 THR CG2 C 20.455 0.025 1 947 87 87 THR N N 116.612 0.036 1 948 88 88 PHE H H 8.145 0.005 1 949 88 88 PHE HA H 5.294 0.004 1 950 88 88 PHE HB2 H 2.896 0.002 2 951 88 88 PHE HB3 H 3.070 0.004 2 952 88 88 PHE HD1 H 7.160 0.003 3 953 88 88 PHE HD2 H 7.160 0.003 3 954 88 88 PHE HE1 H 7.290 0.005 3 955 88 88 PHE HE2 H 7.290 0.005 3 956 88 88 PHE HZ H 7.270 0.006 1 957 88 88 PHE C C 176.452 0.000 1 958 88 88 PHE CA C 55.933 0.300 1 959 88 88 PHE CB C 41.113 0.031 1 960 88 88 PHE CD1 C 132.080 0.094 3 961 88 88 PHE CD2 C 132.080 0.094 3 962 88 88 PHE CE1 C 131.325 0.190 3 963 88 88 PHE CE2 C 131.325 0.190 3 964 88 88 PHE CZ C 129.939 0.107 1 965 88 88 PHE N N 123.233 0.038 1 966 89 89 TYR H H 8.242 0.020 1 967 89 89 TYR HA H 4.074 0.005 1 968 89 89 TYR HB2 H 1.301 0.014 2 969 89 89 TYR HB3 H 1.502 0.008 2 970 89 89 TYR HD1 H 5.651 0.006 3 971 89 89 TYR HD2 H 5.651 0.006 3 972 89 89 TYR HE1 H 6.247 0.005 3 973 89 89 TYR HE2 H 6.247 0.005 3 974 89 89 TYR C C 173.089 0.000 1 975 89 89 TYR CA C 57.529 0.020 1 976 89 89 TYR CB C 39.808 0.057 1 977 89 89 TYR CD1 C 131.949 0.084 3 978 89 89 TYR CD2 C 131.949 0.084 3 979 89 89 TYR CE1 C 117.303 0.082 3 980 89 89 TYR CE2 C 117.303 0.082 3 981 89 89 TYR N N 122.872 0.300 1 982 90 90 ARG H H 7.018 0.003 1 983 90 90 ARG HA H 4.429 0.004 1 984 90 90 ARG HB2 H 1.507 0.006 2 985 90 90 ARG HB3 H 1.376 0.005 2 986 90 90 ARG HG2 H 1.399 0.004 2 987 90 90 ARG HG3 H 1.399 0.004 2 988 90 90 ARG HD2 H 3.046 0.004 2 989 90 90 ARG HD3 H 3.046 0.004 2 990 90 90 ARG CA C 51.568 0.035 1 991 90 90 ARG CB C 30.994 0.039 1 992 90 90 ARG CG C 26.829 0.028 1 993 90 90 ARG CD C 43.361 0.034 1 994 90 90 ARG N N 128.867 0.027 1 995 91 91 PRO HA H 4.190 0.004 1 996 91 91 PRO HB2 H 1.795 0.004 2 997 91 91 PRO HB3 H 2.086 0.002 2 998 91 91 PRO HG2 H 1.773 0.001 2 999 91 91 PRO HG3 H 1.812 0.002 2 1000 91 91 PRO HD2 H 3.500 0.006 2 1001 91 91 PRO HD3 H 3.433 0.003 2 1002 91 91 PRO C C 176.284 0.000 1 1003 91 91 PRO CA C 62.489 0.067 1 1004 91 91 PRO CB C 33.047 0.050 1 1005 91 91 PRO CG C 27.032 0.032 1 1006 91 91 PRO CD C 50.808 0.036 1 1007 92 92 LYS H H 8.672 0.003 1 1008 92 92 LYS HA H 4.682 0.020 1 1009 92 92 LYS HB2 H 1.918 0.005 2 1010 92 92 LYS HB3 H 1.685 0.002 2 1011 92 92 LYS HG2 H 1.429 0.001 2 1012 92 92 LYS HG3 H 1.481 0.001 2 1013 92 92 LYS HD2 H 1.664 0.002 2 1014 92 92 LYS HD3 H 1.664 0.002 2 1015 92 92 LYS HE2 H 2.979 0.001 2 1016 92 92 LYS HE3 H 2.979 0.001 2 1017 92 92 LYS CA C 54.687 0.300 1 1018 92 92 LYS CB C 35.059 0.044 1 1019 92 92 LYS CG C 24.381 0.022 1 1020 92 92 LYS CD C 29.436 0.300 1 1021 92 92 LYS CE C 42.003 0.010 1 1022 92 92 LYS N N 119.987 0.028 1 1023 93 93 ARG HA H 4.174 0.003 1 1024 93 93 ARG HB2 H 1.959 0.001 2 1025 93 93 ARG HB3 H 1.914 0.020 2 1026 93 93 ARG HG2 H 1.750 0.003 2 1027 93 93 ARG HG3 H 1.775 0.026 2 1028 93 93 ARG HD2 H 3.260 0.001 2 1029 93 93 ARG HD3 H 3.260 0.001 2 1030 93 93 ARG C C 178.848 0.000 1 1031 93 93 ARG CA C 59.192 0.054 1 1032 93 93 ARG CB C 29.796 0.028 1 1033 93 93 ARG CG C 27.144 0.030 1 1034 93 93 ARG CD C 43.166 0.021 1 1035 94 94 SER H H 8.353 0.020 1 1036 94 94 SER HA H 4.266 0.004 1 1037 94 94 SER HB2 H 3.881 0.020 2 1038 94 94 SER HB3 H 4.001 0.003 2 1039 94 94 SER C C 175.827 0.000 1 1040 94 94 SER CA C 60.087 0.027 1 1041 94 94 SER CB C 62.266 0.014 1 1042 94 94 SER N N 112.252 0.300 1 1043 95 95 LEU H H 7.229 0.003 1 1044 95 95 LEU HA H 4.665 0.020 1 1045 95 95 LEU HB2 H 1.450 0.005 2 1046 95 95 LEU HB3 H 1.095 0.005 2 1047 95 95 LEU HG H 1.375 0.002 1 1048 95 95 LEU HD1 H 0.539 0.004 2 1049 95 95 LEU HD2 H 0.777 0.003 2 1050 95 95 LEU C C 175.444 0.000 1 1051 95 95 LEU CA C 54.104 0.300 1 1052 95 95 LEU CB C 41.912 0.029 1 1053 95 95 LEU CG C 26.815 0.048 1 1054 95 95 LEU CD1 C 22.733 0.037 2 1055 95 95 LEU CD2 C 25.589 0.039 2 1056 95 95 LEU N N 122.261 0.025 1 1057 96 96 GLN H H 7.390 0.002 1 1058 96 96 GLN HA H 4.093 0.003 1 1059 96 96 GLN HB2 H 2.029 0.005 2 1060 96 96 GLN HB3 H 2.459 0.006 2 1061 96 96 GLN HG2 H 2.491 0.002 2 1062 96 96 GLN HG3 H 2.570 0.004 2 1063 96 96 GLN HE21 H 6.885 0.020 2 1064 96 96 GLN HE22 H 7.836 0.002 2 1065 96 96 GLN C C 177.668 0.000 1 1066 96 96 GLN CA C 60.710 0.038 1 1067 96 96 GLN CB C 28.981 0.022 1 1068 96 96 GLN CG C 33.234 0.029 1 1069 96 96 GLN CD C 179.956 0.300 1 1070 96 96 GLN N N 118.873 0.019 1 1071 96 96 GLN NE2 N 112.149 0.065 1 1072 97 97 LYS H H 8.595 0.003 1 1073 97 97 LYS HA H 4.117 0.003 1 1074 97 97 LYS HB2 H 1.876 0.002 2 1075 97 97 LYS HB3 H 1.921 0.016 2 1076 97 97 LYS HG2 H 1.453 0.003 2 1077 97 97 LYS HG3 H 1.558 0.003 2 1078 97 97 LYS HD2 H 1.688 0.005 2 1079 97 97 LYS HD3 H 1.688 0.005 2 1080 97 97 LYS HE2 H 3.002 0.004 2 1081 97 97 LYS HE3 H 2.961 0.005 2 1082 97 97 LYS C C 179.237 0.000 1 1083 97 97 LYS CA C 59.393 0.032 1 1084 97 97 LYS CB C 31.516 0.059 1 1085 97 97 LYS CG C 25.416 0.042 1 1086 97 97 LYS CD C 28.841 0.031 1 1087 97 97 LYS CE C 42.124 0.049 1 1088 97 97 LYS N N 116.416 0.032 1 1089 98 98 TYR H H 7.558 0.002 1 1090 98 98 TYR HA H 4.137 0.004 1 1091 98 98 TYR HB2 H 3.109 0.011 2 1092 98 98 TYR HB3 H 3.203 0.007 2 1093 98 98 TYR HD1 H 6.944 0.007 3 1094 98 98 TYR HD2 H 6.944 0.007 3 1095 98 98 TYR HE1 H 6.878 0.002 3 1096 98 98 TYR HE2 H 6.878 0.002 3 1097 98 98 TYR C C 177.309 0.000 1 1098 98 98 TYR CA C 62.229 0.064 1 1099 98 98 TYR CB C 37.290 0.062 1 1100 98 98 TYR CD1 C 133.358 0.070 3 1101 98 98 TYR CD2 C 133.358 0.070 3 1102 98 98 TYR CE1 C 117.758 0.116 3 1103 98 98 TYR CE2 C 117.758 0.116 3 1104 98 98 TYR N N 123.922 0.046 1 1105 99 99 TYR H H 8.624 0.004 1 1106 99 99 TYR HA H 5.108 0.005 1 1107 99 99 TYR HB2 H 3.470 0.007 2 1108 99 99 TYR HB3 H 3.254 0.008 2 1109 99 99 TYR HD1 H 7.624 0.004 3 1110 99 99 TYR HD2 H 7.624 0.004 3 1111 99 99 TYR HE1 H 7.031 0.004 3 1112 99 99 TYR HE2 H 7.031 0.004 3 1113 99 99 TYR CA C 57.898 0.085 1 1114 99 99 TYR CB C 37.222 0.029 1 1115 99 99 TYR CD1 C 132.801 0.108 3 1116 99 99 TYR CD2 C 132.801 0.108 3 1117 99 99 TYR CE1 C 118.414 0.099 3 1118 99 99 TYR CE2 C 118.414 0.099 3 1119 99 99 TYR N N 118.047 0.036 1 1120 100 100 GLU H H 8.348 0.001 1 1121 100 100 GLU HA H 4.066 0.002 1 1122 100 100 GLU HB2 H 2.152 0.001 2 1123 100 100 GLU HB3 H 2.220 0.001 2 1124 100 100 GLU HG2 H 2.376 0.004 2 1125 100 100 GLU HG3 H 2.676 0.004 2 1126 100 100 GLU C C 178.595 0.000 1 1127 100 100 GLU CA C 59.485 0.016 1 1128 100 100 GLU CB C 29.795 0.033 1 1129 100 100 GLU CG C 36.765 0.038 1 1130 100 100 GLU N N 118.804 0.026 1 1131 101 101 ALA H H 7.963 0.002 1 1132 101 101 ALA HA H 4.295 0.002 1 1133 101 101 ALA HB H 1.575 0.003 1 1134 101 101 ALA C C 181.438 0.000 1 1135 101 101 ALA CA C 54.858 0.033 1 1136 101 101 ALA CB C 18.677 0.043 1 1137 101 101 ALA N N 123.315 0.018 1 1138 102 102 VAL H H 8.321 0.002 1 1139 102 102 VAL HA H 3.777 0.006 1 1140 102 102 VAL HB H 2.569 0.003 1 1141 102 102 VAL HG1 H 1.291 0.002 2 1142 102 102 VAL HG2 H 0.966 0.003 2 1143 102 102 VAL C C 176.958 0.000 1 1144 102 102 VAL CA C 67.405 0.037 1 1145 102 102 VAL CB C 31.836 0.086 1 1146 102 102 VAL CG1 C 22.492 0.034 2 1147 102 102 VAL CG2 C 23.086 0.073 2 1148 102 102 VAL N N 120.092 0.070 1 1149 103 103 LYS H H 8.266 0.004 1 1150 103 103 LYS HA H 3.926 0.001 1 1151 103 103 LYS HB2 H 1.950 0.002 2 1152 103 103 LYS HB3 H 1.950 0.002 2 1153 103 103 LYS HG2 H 1.552 0.002 2 1154 103 103 LYS HG3 H 1.449 0.004 2 1155 103 103 LYS HD2 H 1.713 0.001 2 1156 103 103 LYS HD3 H 1.713 0.001 2 1157 103 103 LYS HE2 H 3.029 0.002 2 1158 103 103 LYS HE3 H 3.029 0.002 2 1159 103 103 LYS C C 178.354 0.000 1 1160 103 103 LYS CA C 59.683 0.022 1 1161 103 103 LYS CB C 32.176 0.032 1 1162 103 103 LYS CG C 24.629 0.025 1 1163 103 103 LYS CD C 29.005 0.022 1 1164 103 103 LYS CE C 42.314 0.034 1 1165 103 103 LYS N N 120.226 0.057 1 1166 104 104 GLU H H 8.027 0.001 1 1167 104 104 GLU HA H 3.961 0.003 1 1168 104 104 GLU HB2 H 2.123 0.006 2 1169 104 104 GLU HB3 H 2.038 0.001 2 1170 104 104 GLU HG2 H 2.247 0.004 2 1171 104 104 GLU HG3 H 2.399 0.002 2 1172 104 104 GLU C C 178.628 0.000 1 1173 104 104 GLU CA C 59.110 0.040 1 1174 104 104 GLU CB C 29.725 0.052 1 1175 104 104 GLU CG C 36.409 0.029 1 1176 104 104 GLU N N 116.521 0.019 1 1177 105 105 GLU H H 7.225 0.001 1 1178 105 105 GLU HA H 3.900 0.004 1 1179 105 105 GLU HB2 H 1.583 0.003 2 1180 105 105 GLU HB3 H 1.384 0.004 2 1181 105 105 GLU HG2 H 1.178 0.009 2 1182 105 105 GLU HG3 H 0.297 0.006 2 1183 105 105 GLU C C 178.399 0.000 1 1184 105 105 GLU CA C 58.265 0.046 1 1185 105 105 GLU CB C 29.773 0.066 1 1186 105 105 GLU CG C 32.614 0.056 1 1187 105 105 GLU N N 118.569 0.042 1 1188 106 106 LEU H H 8.273 0.002 1 1189 106 106 LEU HA H 4.033 0.004 1 1190 106 106 LEU HB2 H 1.748 0.006 2 1191 106 106 LEU HB3 H 1.476 0.003 2 1192 106 106 LEU HG H 1.786 0.001 1 1193 106 106 LEU HD1 H 0.661 0.002 2 1194 106 106 LEU HD2 H 0.593 0.003 2 1195 106 106 LEU C C 179.770 0.000 1 1196 106 106 LEU CA C 56.925 0.054 1 1197 106 106 LEU CB C 40.285 0.016 1 1198 106 106 LEU CG C 26.683 0.003 1 1199 106 106 LEU CD1 C 22.104 0.045 2 1200 106 106 LEU CD2 C 25.481 0.019 2 1201 106 106 LEU N N 116.938 0.027 1 1202 107 107 ASP H H 8.286 0.001 1 1203 107 107 ASP HA H 4.548 0.002 1 1204 107 107 ASP HB2 H 2.765 0.002 2 1205 107 107 ASP HB3 H 2.615 0.003 2 1206 107 107 ASP C C 177.891 0.000 1 1207 107 107 ASP CA C 55.933 0.300 1 1208 107 107 ASP CB C 40.714 0.021 1 1209 107 107 ASP N N 119.855 0.040 1 1210 108 108 ARG H H 7.406 0.002 1 1211 108 108 ARG HA H 4.081 0.002 1 1212 108 108 ARG HB2 H 1.832 0.007 2 1213 108 108 ARG HB3 H 1.832 0.007 2 1214 108 108 ARG HG2 H 1.818 0.002 2 1215 108 108 ARG HG3 H 1.598 0.002 2 1216 108 108 ARG HD2 H 3.174 0.002 2 1217 108 108 ARG HD3 H 3.174 0.002 2 1218 108 108 ARG C C 177.325 0.000 1 1219 108 108 ARG CA C 58.009 0.032 1 1220 108 108 ARG CB C 30.404 0.059 1 1221 108 108 ARG CG C 27.498 0.014 1 1222 108 108 ARG CD C 43.585 0.032 1 1223 108 108 ARG N N 118.853 0.016 1 1224 109 109 ASP H H 7.853 0.003 1 1225 109 109 ASP HA H 4.535 0.002 1 1226 109 109 ASP HB2 H 2.749 0.004 2 1227 109 109 ASP HB3 H 2.750 0.004 2 1228 109 109 ASP C C 176.758 0.000 1 1229 109 109 ASP CA C 55.238 0.025 1 1230 109 109 ASP CB C 40.745 0.009 1 1231 109 109 ASP N N 119.636 0.049 1 1232 110 110 ILE H H 7.623 0.002 1 1233 110 110 ILE HA H 4.104 0.001 1 1234 110 110 ILE HB H 1.949 0.002 1 1235 110 110 ILE HG12 H 1.514 0.004 2 1236 110 110 ILE HG13 H 1.212 0.004 2 1237 110 110 ILE HG2 H 0.899 0.007 1 1238 110 110 ILE HD1 H 0.854 0.002 1 1239 110 110 ILE C C 176.642 0.000 1 1240 110 110 ILE CA C 61.776 0.018 1 1241 110 110 ILE CB C 38.454 0.030 1 1242 110 110 ILE CG1 C 27.479 0.087 1 1243 110 110 ILE CG2 C 17.677 0.040 1 1244 110 110 ILE CD1 C 12.922 0.015 1 1245 110 110 ILE N N 119.905 0.023 1 1246 111 111 VAL H H 8.043 0.002 1 1247 111 111 VAL HA H 4.078 0.001 1 1248 111 111 VAL HB H 2.116 0.004 1 1249 111 111 VAL HG1 H 0.950 0.001 2 1250 111 111 VAL HG2 H 0.980 0.001 2 1251 111 111 VAL C C 176.668 0.000 1 1252 111 111 VAL CA C 63.037 0.016 1 1253 111 111 VAL CB C 32.482 0.055 1 1254 111 111 VAL CG1 C 21.306 0.023 2 1255 111 111 VAL CG2 C 20.910 0.021 2 1256 111 111 VAL N N 122.938 0.123 1 1257 112 112 SER H H 8.210 0.020 1 1258 112 112 SER HA H 4.417 0.020 1 1259 112 112 SER HB2 H 3.895 0.020 2 1260 112 112 SER HB3 H 3.895 0.020 2 1261 112 112 SER C C 174.925 0.000 1 1262 112 112 SER CA C 58.848 0.300 1 1263 112 112 SER CB C 63.551 0.300 1 1264 112 112 SER N N 118.345 0.300 1 1265 113 113 LYS H H 8.295 0.020 1 1266 113 113 LYS HA H 4.318 0.020 1 1267 113 113 LYS HB2 H 1.869 0.020 2 1268 113 113 LYS HB3 H 1.780 0.020 2 1269 113 113 LYS HG2 H 1.461 0.020 2 1270 113 113 LYS HG3 H 1.431 0.020 2 1271 113 113 LYS HD2 H 1.684 0.020 2 1272 113 113 LYS HD3 H 1.684 0.020 2 1273 113 113 LYS HE2 H 3.009 0.003 2 1274 113 113 LYS HE3 H 3.009 0.003 2 1275 113 113 LYS CA C 56.596 0.300 1 1276 113 113 LYS CB C 32.846 0.300 1 1277 113 113 LYS CG C 24.639 0.300 1 1278 113 113 LYS CD C 29.061 0.300 1 1279 113 113 LYS CE C 41.987 0.300 1 1280 113 113 LYS N N 122.729 0.300 1 1281 114 114 ASN H H 8.372 0.020 1 1282 114 114 ASN HA H 4.678 0.020 1 1283 114 114 ASN HB2 H 2.855 0.001 2 1284 114 114 ASN HB3 H 2.839 0.020 2 1285 114 114 ASN CA C 53.483 0.300 1 1286 114 114 ASN CB C 38.858 0.300 1 1287 114 114 ASN N N 119.243 0.300 1 1288 115 115 ASN H H 8.372 0.020 1 1289 115 115 ASN HA H 4.682 0.002 1 1290 115 115 ASN HB2 H 2.767 0.020 2 1291 115 115 ASN HB3 H 2.838 0.020 2 1292 115 115 ASN C C 174.877 0.000 1 1293 115 115 ASN CA C 53.483 0.300 1 1294 115 115 ASN CB C 38.858 0.300 1 1295 115 115 ASN N N 119.155 0.300 1 1296 116 116 ALA H H 8.116 0.020 1 1297 116 116 ALA HA H 4.329 0.020 1 1298 116 116 ALA HB H 1.411 0.020 1 1299 116 116 ALA C C 177.574 0.000 1 1300 116 116 ALA CA C 52.693 0.300 1 1301 116 116 ALA CB C 19.347 0.300 1 1302 116 116 ALA N N 123.743 0.300 1 1303 117 117 GLU H H 8.220 0.020 1 1304 117 117 GLU HA H 4.273 0.002 1 1305 117 117 GLU HB2 H 1.949 0.003 2 1306 117 117 GLU HB3 H 2.089 0.002 2 1307 117 117 GLU HG2 H 2.260 0.002 2 1308 117 117 GLU HG3 H 2.303 0.001 2 1309 117 117 GLU C C 175.557 0.000 1 1310 117 117 GLU CA C 56.659 0.032 1 1311 117 117 GLU CB C 30.154 0.300 1 1312 117 117 GLU CG C 36.347 0.300 1 1313 117 117 GLU N N 120.161 0.300 1 1314 118 118 LYS H H 7.809 0.020 1 1315 118 118 LYS HA H 4.151 0.002 1 1316 118 118 LYS HB2 H 1.719 0.014 2 1317 118 118 LYS HB3 H 1.828 0.005 2 1318 118 118 LYS HG2 H 1.402 0.013 2 1319 118 118 LYS HG3 H 1.402 0.013 2 1320 118 118 LYS HD2 H 1.685 0.009 2 1321 118 118 LYS HD3 H 1.684 0.009 2 1322 118 118 LYS HE2 H 3.005 0.006 2 1323 118 118 LYS HE3 H 3.005 0.006 2 1324 118 118 LYS CA C 57.735 0.007 1 1325 118 118 LYS CB C 33.786 0.300 1 1326 118 118 LYS CG C 24.741 0.015 1 1327 118 118 LYS CD C 29.176 0.016 1 1328 118 118 LYS CE C 42.317 0.018 1 1329 118 118 LYS N N 127.020 0.300 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Analysis_CCPN stop_ loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D 1H-13C NOESY aromatic' HBCBCGCDHD '3D CCH-TOCSY' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $Snu17p_13C15N $Pml1p_13C15N $Bud13p_13C15N $Snu17p_2H13C15N $Bud13p_13C15N_Snu17p_2H stop_ _Sample_conditions_label $CONDITIONS _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Pml1p _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 1 200 1 GLY HA2 H 3.823 0.020 2 2 200 1 GLY HA3 H 3.820 0.020 2 3 200 1 GLY CA C 44.119 0.300 1 4 201 2 SER H H 7.840 0.020 1 5 201 2 SER HA H 4.503 0.020 1 6 201 2 SER CA C 58.529 0.300 1 7 201 2 SER CB C 64.080 0.300 1 8 201 2 SER N N 122.151 0.300 1 9 202 3 LYS H H 7.929 0.020 1 10 202 3 LYS HA H 4.380 0.001 1 11 202 3 LYS HB2 H 1.863 0.003 2 12 202 3 LYS HB3 H 1.761 0.020 2 13 202 3 LYS HG2 H 1.481 0.020 2 14 202 3 LYS HG3 H 1.481 0.020 2 15 202 3 LYS HD2 H 1.712 0.020 2 16 202 3 LYS HD3 H 1.712 0.020 2 17 202 3 LYS CA C 56.536 0.029 1 18 202 3 LYS CB C 33.017 0.042 1 19 202 3 LYS CG C 24.814 0.300 1 20 202 3 LYS CD C 29.017 0.300 1 21 202 3 LYS CE C 42.227 0.300 1 22 202 3 LYS N N 120.279 0.300 1 23 203 4 SER H H 8.337 0.020 1 24 203 4 SER HA H 4.401 0.001 1 25 203 4 SER HB2 H 3.812 0.020 2 26 203 4 SER HB3 H 3.812 0.020 2 27 203 4 SER CA C 58.464 0.028 1 28 203 4 SER CB C 63.907 0.300 1 29 203 4 SER N N 117.090 0.300 1 30 204 5 GLN H H 8.322 0.020 1 31 204 5 GLN HA H 4.268 0.002 1 32 204 5 GLN HB2 H 1.864 0.002 2 33 204 5 GLN HB3 H 1.949 0.002 2 34 204 5 GLN HG2 H 2.173 0.004 2 35 204 5 GLN HG3 H 2.173 0.004 2 36 204 5 GLN HE21 H 6.793 0.020 2 37 204 5 GLN HE22 H 7.402 0.020 2 38 204 5 GLN CA C 56.034 0.062 1 39 204 5 GLN CB C 29.646 0.035 1 40 204 5 GLN CG C 33.757 0.066 1 41 204 5 GLN N N 122.029 0.300 1 42 204 5 GLN NE2 N 112.050 0.001 1 43 205 6 TYR H H 8.043 0.002 1 44 205 6 TYR HA H 4.694 0.020 1 45 205 6 TYR HB2 H 2.880 0.003 2 46 205 6 TYR HB3 H 3.121 0.005 2 47 205 6 TYR HD1 H 7.111 0.003 3 48 205 6 TYR HD2 H 7.111 0.003 3 49 205 6 TYR HE1 H 6.828 0.002 3 50 205 6 TYR HE2 H 6.828 0.002 3 51 205 6 TYR CA C 57.869 0.300 1 52 205 6 TYR CB C 39.166 0.073 1 53 205 6 TYR CD1 C 133.271 0.081 3 54 205 6 TYR CD2 C 133.271 0.081 3 55 205 6 TYR CE1 C 118.421 0.095 3 56 205 6 TYR CE2 C 118.421 0.095 3 57 205 6 TYR N N 120.609 0.072 1 58 206 7 ILE H H 7.987 0.001 1 59 206 7 ILE HA H 4.205 0.001 1 60 206 7 ILE HB H 1.786 0.004 1 61 206 7 ILE HG12 H 1.335 0.002 2 62 206 7 ILE HG13 H 1.130 0.003 2 63 206 7 ILE HG2 H 0.814 0.005 1 64 206 7 ILE HD1 H 0.731 0.007 1 65 206 7 ILE CA C 60.443 0.029 1 66 206 7 ILE CB C 39.373 0.049 1 67 206 7 ILE CG1 C 27.023 0.300 1 68 206 7 ILE CG2 C 17.588 0.064 1 69 206 7 ILE CD1 C 13.031 0.036 1 70 206 7 ILE N N 121.494 0.080 1 71 207 8 ASP H H 8.286 0.001 1 72 207 8 ASP HA H 4.724 0.020 1 73 207 8 ASP HB2 H 2.595 0.008 2 74 207 8 ASP HB3 H 2.502 0.007 2 75 207 8 ASP CA C 53.874 0.300 1 76 207 8 ASP CB C 41.509 0.062 1 77 207 8 ASP N N 124.796 0.074 1 78 208 9 ILE H H 7.925 0.003 1 79 208 9 ILE HA H 4.070 0.004 1 80 208 9 ILE HB H 1.771 0.006 1 81 208 9 ILE HG12 H 1.149 0.008 2 82 208 9 ILE HG13 H 1.429 0.008 2 83 208 9 ILE HG2 H 0.707 0.012 1 84 208 9 ILE HD1 H 0.664 0.012 1 85 208 9 ILE CA C 60.993 0.060 1 86 208 9 ILE CB C 37.487 0.071 1 87 208 9 ILE CG1 C 27.324 0.060 1 88 208 9 ILE CG2 C 18.729 0.075 1 89 208 9 ILE CD1 C 12.476 0.044 1 90 208 9 ILE N N 123.931 0.049 1 91 209 10 MET H H 8.011 0.002 1 92 209 10 MET HA H 5.228 0.005 1 93 209 10 MET HB2 H 1.830 0.004 2 94 209 10 MET HB3 H 1.970 0.004 2 95 209 10 MET HG2 H 2.337 0.005 2 96 209 10 MET HG3 H 2.681 0.004 2 97 209 10 MET HE H 2.099 0.009 1 98 209 10 MET CA C 51.564 0.056 1 99 209 10 MET CB C 35.641 0.048 1 100 209 10 MET CG C 33.333 0.066 1 101 209 10 MET CE C 18.435 0.046 1 102 209 10 MET N N 124.723 0.068 1 103 210 11 PRO HA H 4.550 0.006 1 104 210 11 PRO HG2 H 1.723 0.011 2 105 210 11 PRO HG3 H 1.447 0.007 2 106 210 11 PRO HD2 H 3.640 0.011 2 107 210 11 PRO HD3 H 3.029 0.008 2 108 210 11 PRO CA C 62.017 0.300 1 109 210 11 PRO CB C 31.891 0.112 1 110 210 11 PRO CG C 27.335 0.067 1 111 210 11 PRO CD C 49.373 0.070 1 112 211 12 ASP H H 8.020 0.003 1 113 211 12 ASP HA H 5.238 0.008 1 114 211 12 ASP HB2 H 2.476 0.013 2 115 211 12 ASP HB3 H 2.783 0.009 2 116 211 12 ASP CA C 52.828 0.300 1 117 211 12 ASP CB C 42.198 0.049 1 118 211 12 ASP N N 120.044 0.072 1 119 212 13 PHE H H 8.797 0.002 1 120 212 13 PHE HA H 4.274 0.009 1 121 212 13 PHE HD1 H 7.081 0.006 3 122 212 13 PHE HD2 H 7.081 0.006 3 123 212 13 PHE HE1 H 6.978 0.011 3 124 212 13 PHE HE2 H 6.978 0.011 3 125 212 13 PHE HZ H 6.996 0.008 1 126 212 13 PHE CA C 58.996 0.083 1 127 212 13 PHE CB C 38.307 0.072 1 128 212 13 PHE CD1 C 131.646 0.074 3 129 212 13 PHE CD2 C 131.646 0.074 3 130 212 13 PHE CE1 C 130.441 0.095 3 131 212 13 PHE CE2 C 130.441 0.095 3 132 212 13 PHE CZ C 128.746 0.088 1 133 212 13 PHE N N 121.307 0.110 1 134 213 14 SER H H 8.795 0.004 1 135 213 14 SER HA H 4.703 0.020 1 136 213 14 SER HB2 H 4.071 0.002 2 137 213 14 SER HB3 H 3.940 0.002 2 138 213 14 SER CA C 57.398 0.300 1 139 213 14 SER CB C 62.865 0.047 1 140 213 14 SER N N 121.542 0.103 1 141 214 15 PRO HB2 H 1.879 0.004 2 142 214 15 PRO HB3 H 2.417 0.002 2 143 214 15 PRO HG2 H 2.075 0.004 2 144 214 15 PRO HG3 H 2.142 0.003 2 145 214 15 PRO HD2 H 3.733 0.006 2 146 214 15 PRO HD3 H 3.889 0.005 2 147 214 15 PRO CA C 62.239 0.300 1 148 214 15 PRO CB C 32.117 0.034 1 149 214 15 PRO CG C 27.432 0.035 1 150 214 15 PRO CD C 50.425 0.044 1 151 215 16 SER H H 9.203 0.007 1 152 215 16 SER HA H 4.255 0.005 1 153 215 16 SER HB2 H 4.527 0.012 2 154 215 16 SER HB3 H 3.805 0.008 2 155 215 16 SER HG H 6.962 0.006 1 156 215 16 SER CA C 60.774 0.058 1 157 215 16 SER CB C 64.715 0.102 1 158 215 16 SER N N 119.486 0.068 1 159 216 17 GLY H H 9.055 0.006 1 160 216 17 GLY HA2 H 3.675 0.003 2 161 216 17 GLY HA3 H 4.552 0.003 2 162 216 17 GLY CA C 45.019 0.076 1 163 216 17 GLY N N 111.533 0.094 1 164 217 18 LEU H H 8.664 0.007 1 165 217 18 LEU HA H 4.057 0.008 1 166 217 18 LEU HB2 H 1.587 0.012 2 167 217 18 LEU HB3 H 1.295 0.009 2 168 217 18 LEU HG H 1.620 0.008 1 169 217 18 LEU HD1 H 0.757 0.011 2 170 217 18 LEU HD2 H 0.778 0.010 2 171 217 18 LEU CA C 57.839 0.042 1 172 217 18 LEU CB C 42.315 0.070 1 173 217 18 LEU CG C 28.429 0.084 1 174 217 18 LEU CD1 C 25.347 0.062 2 175 217 18 LEU CD2 C 24.088 0.065 2 176 217 18 LEU N N 122.567 0.085 1 177 218 19 LEU H H 8.392 0.003 1 178 218 19 LEU HA H 4.137 0.003 1 179 218 19 LEU HB2 H 1.422 0.003 2 180 218 19 LEU HB3 H 1.875 0.002 2 181 218 19 LEU HG H 1.620 0.008 1 182 218 19 LEU HD1 H 0.785 0.008 2 183 218 19 LEU HD2 H 1.059 0.010 2 184 218 19 LEU CA C 56.804 0.074 1 185 218 19 LEU CB C 40.124 0.055 1 186 218 19 LEU CG C 27.292 0.020 1 187 218 19 LEU CD1 C 22.481 0.062 2 188 218 19 LEU CD2 C 25.986 0.073 2 189 218 19 LEU N N 115.364 0.061 1 190 219 20 GLU H H 7.747 0.005 1 191 219 20 GLU HA H 4.192 0.006 1 192 219 20 GLU HB2 H 2.091 0.006 2 193 219 20 GLU HB3 H 1.975 0.005 2 194 219 20 GLU HG2 H 2.283 0.003 2 195 219 20 GLU HG3 H 2.239 0.005 2 196 219 20 GLU CA C 57.611 0.052 1 197 219 20 GLU CB C 29.913 0.038 1 198 219 20 GLU CG C 36.830 0.039 1 199 219 20 GLU N N 118.357 0.095 1 200 220 21 LEU H H 7.426 0.003 1 201 220 21 LEU HA H 4.328 0.002 1 202 220 21 LEU HB2 H 1.645 0.004 2 203 220 21 LEU HB3 H 1.755 0.004 2 204 220 21 LEU HG H 1.729 0.004 1 205 220 21 LEU HD1 H 0.917 0.007 2 206 220 21 LEU HD2 H 0.865 0.009 2 207 220 21 LEU CA C 55.462 0.043 1 208 220 21 LEU CB C 42.652 0.042 1 209 220 21 LEU CG C 27.018 0.012 1 210 220 21 LEU CD1 C 25.219 0.051 2 211 220 21 LEU CD2 C 23.272 0.030 2 212 220 21 LEU N N 119.872 0.077 1 213 221 22 GLU H H 7.877 0.002 1 214 221 22 GLU HA H 4.364 0.002 1 215 221 22 GLU HB2 H 1.961 0.004 2 216 221 22 GLU HB3 H 2.192 0.007 2 217 221 22 GLU HG2 H 2.337 0.003 2 218 221 22 GLU HG3 H 2.287 0.002 2 219 221 22 GLU CA C 56.543 0.019 1 220 221 22 GLU CB C 30.587 0.032 1 221 221 22 GLU CG C 36.551 0.091 1 222 221 22 GLU N N 120.204 0.022 1 223 222 23 SER H H 7.778 0.002 1 224 222 23 SER HA H 4.268 0.001 1 225 222 23 SER HB2 H 3.837 0.003 2 226 222 23 SER HB3 H 3.837 0.003 2 227 222 23 SER CA C 60.052 0.010 1 228 222 23 SER CB C 65.029 0.128 1 229 222 23 SER N N 121.985 0.038 1 stop_ save_ save_assigned_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Analysis_CCPN stop_ loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D 1H-13C NOESY aromatic' HBCBCGCDHD '3D CCH-TOCSY' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $Snu17p_13C15N $Pml1p_13C15N $Bud13p_13C15N $Snu17p_2H13C15N $Bud13p_13C15N_Snu17p_2H stop_ _Sample_conditions_label $CONDITIONS _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Bud13p _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 1 300 1 GLY HA2 H 3.796 0.020 2 2 300 1 GLY HA3 H 3.796 0.020 2 3 300 1 GLY CA C 43.929 0.300 1 4 301 2 SER HA H 4.408 0.003 1 5 301 2 SER CA C 58.601 0.033 1 6 301 2 SER CB C 63.867 0.074 1 7 302 3 TYR H H 8.236 0.003 1 8 302 3 TYR HA H 4.622 0.002 1 9 302 3 TYR HB2 H 3.125 0.003 2 10 302 3 TYR HB3 H 2.911 0.003 2 11 302 3 TYR HD2 H 7.125 0.008 3 12 302 3 TYR CA C 57.632 0.010 1 13 302 3 TYR CB C 38.567 0.044 1 14 302 3 TYR CD2 C 133.395 0.029 3 15 302 3 TYR CE2 C 118.358 0.008 3 16 302 3 TYR N N 121.242 0.022 1 17 303 4 ASP H H 8.130 0.001 1 18 303 4 ASP HA H 4.573 0.005 1 19 303 4 ASP HB2 H 2.630 0.006 2 20 303 4 ASP HB3 H 2.570 0.008 2 21 303 4 ASP CA C 54.345 0.012 1 22 303 4 ASP CB C 41.241 0.022 1 23 303 4 ASP N N 121.485 0.020 1 24 304 5 LYS H H 7.895 0.003 1 25 304 5 LYS HA H 4.598 0.003 1 26 304 5 LYS HB2 H 1.677 0.010 2 27 304 5 LYS HB3 H 1.811 0.002 2 28 304 5 LYS HG2 H 1.421 0.005 2 29 304 5 LYS HG3 H 1.421 0.005 2 30 304 5 LYS HD2 H 1.666 0.004 2 31 304 5 LYS HD3 H 1.666 0.004 2 32 304 5 LYS HE2 H 2.985 0.002 2 33 304 5 LYS HE3 H 2.985 0.002 2 34 304 5 LYS CA C 53.967 0.025 1 35 304 5 LYS CB C 32.798 0.038 1 36 304 5 LYS CG C 24.427 0.036 1 37 304 5 LYS CD C 29.141 0.046 1 38 304 5 LYS CE C 42.185 0.009 1 39 304 5 LYS N N 121.726 0.036 1 40 305 6 PRO HA H 4.427 0.004 1 41 305 6 PRO HB2 H 2.283 0.001 2 42 305 6 PRO HB3 H 1.906 0.004 2 43 305 6 PRO HG2 H 2.002 0.001 2 44 305 6 PRO HG3 H 2.033 0.001 2 45 305 6 PRO HD2 H 3.772 0.004 2 46 305 6 PRO HD3 H 3.625 0.002 2 47 305 6 PRO CA C 62.993 0.039 1 48 305 6 PRO CB C 32.083 0.039 1 49 305 6 PRO CG C 27.316 0.022 1 50 305 6 PRO CD C 50.603 0.032 1 51 306 7 ALA H H 8.255 0.003 1 52 306 7 ALA HA H 4.596 0.003 1 53 306 7 ALA HB H 1.318 0.003 1 54 306 7 ALA CA C 50.070 0.061 1 55 306 7 ALA CB C 18.496 0.031 1 56 306 7 ALA N N 124.947 0.036 1 57 307 8 PRO HA H 4.355 0.004 1 58 307 8 PRO HB2 H 1.752 0.015 2 59 307 8 PRO HB3 H 2.126 0.003 2 60 307 8 PRO HG2 H 1.790 0.009 2 61 307 8 PRO HG3 H 1.748 0.004 2 62 307 8 PRO HD2 H 3.735 0.005 2 63 307 8 PRO HD3 H 3.449 0.004 2 64 307 8 PRO CA C 62.776 0.035 1 65 307 8 PRO CB C 31.899 0.036 1 66 307 8 PRO CG C 27.251 0.039 1 67 307 8 PRO CD C 50.206 0.032 1 68 308 9 GLU H H 8.464 0.008 1 69 308 9 GLU HA H 4.176 0.003 1 70 308 9 GLU HB2 H 1.878 0.020 2 71 308 9 GLU HB3 H 1.804 0.003 2 72 308 9 GLU HG2 H 2.098 0.020 2 73 308 9 GLU HG3 H 2.232 0.020 2 74 308 9 GLU CA C 56.135 0.049 1 75 308 9 GLU CB C 30.091 0.041 1 76 308 9 GLU CG C 36.371 0.300 1 77 308 9 GLU N N 121.919 0.026 1 78 309 10 ASN H H 8.086 0.004 1 79 309 10 ASN HA H 4.869 0.003 1 80 309 10 ASN HB2 H 2.851 0.005 2 81 309 10 ASN HB3 H 2.785 0.008 2 82 309 10 ASN HD21 H 7.908 0.020 2 83 309 10 ASN HD22 H 7.762 0.020 2 84 309 10 ASN CA C 52.600 0.020 1 85 309 10 ASN CB C 41.599 0.052 1 86 309 10 ASN N N 115.559 0.033 1 87 309 10 ASN ND2 N 118.242 0.012 1 88 310 11 ARG H H 8.950 0.020 1 89 310 11 ARG HA H 3.978 0.005 1 90 310 11 ARG HG2 H 0.455 0.011 2 91 310 11 ARG HG3 H 0.795 0.008 2 92 310 11 ARG HD2 H 2.649 0.003 2 93 310 11 ARG HD3 H 2.686 0.002 2 94 310 11 ARG CA C 57.634 0.073 1 95 310 11 ARG CB C 29.956 0.064 1 96 310 11 ARG CG C 25.251 0.030 1 97 310 11 ARG CD C 43.430 0.028 1 98 310 11 ARG N N 119.073 0.300 1 99 311 12 PHE H H 7.610 0.007 1 100 311 12 PHE HA H 4.933 0.003 1 101 311 12 PHE HB2 H 2.534 0.005 2 102 311 12 PHE HB3 H 3.355 0.007 2 103 311 12 PHE HD1 H 7.119 0.016 3 104 311 12 PHE HD2 H 7.119 0.016 3 105 311 12 PHE HE1 H 7.263 0.018 3 106 311 12 PHE HE2 H 7.263 0.018 3 107 311 12 PHE HZ H 7.275 0.026 1 108 311 12 PHE CA C 56.293 0.007 1 109 311 12 PHE CB C 40.924 0.043 1 110 311 12 PHE CD1 C 131.560 0.034 3 111 311 12 PHE CD2 C 131.560 0.034 3 112 311 12 PHE CE1 C 131.660 0.052 3 113 311 12 PHE CE2 C 131.660 0.052 3 114 311 12 PHE CZ C 129.909 0.030 1 115 311 12 PHE N N 117.821 0.079 1 116 312 13 ALA H H 7.924 0.004 1 117 312 13 ALA HA H 4.015 0.004 1 118 312 13 ALA HB H 1.417 0.004 1 119 312 13 ALA CA C 52.958 0.054 1 120 312 13 ALA CB C 17.263 0.047 1 121 312 13 ALA N N 122.638 0.025 1 122 313 14 ILE H H 8.054 0.006 1 123 313 14 ILE HA H 3.996 0.005 1 124 313 14 ILE HB H 1.397 0.005 1 125 313 14 ILE HG12 H 1.514 0.006 2 126 313 14 ILE HG13 H 0.955 0.004 2 127 313 14 ILE HG2 H 0.767 0.005 1 128 313 14 ILE HD1 H 0.667 0.005 1 129 313 14 ILE CA C 61.444 0.076 1 130 313 14 ILE CB C 39.568 0.070 1 131 313 14 ILE CG1 C 28.673 0.045 1 132 313 14 ILE CG2 C 17.598 0.054 1 133 313 14 ILE CD1 C 14.165 0.048 1 134 313 14 ILE N N 119.850 0.059 1 135 314 15 MET H H 8.358 0.007 1 136 314 15 MET HA H 4.633 0.003 1 137 314 15 MET HB2 H 1.945 0.004 2 138 314 15 MET HB3 H 2.032 0.003 2 139 314 15 MET HG2 H 2.605 0.004 2 140 314 15 MET HG3 H 2.771 0.003 2 141 314 15 MET HE H 2.123 0.004 1 142 314 15 MET CA C 53.039 0.036 1 143 314 15 MET CB C 32.299 0.032 1 144 314 15 MET CG C 32.348 0.044 1 145 314 15 MET CE C 17.331 0.044 1 146 314 15 MET N N 128.321 0.031 1 147 315 16 PRO HA H 4.102 0.006 1 148 315 16 PRO HB2 H 1.922 0.006 2 149 315 16 PRO HB3 H 2.118 0.007 2 150 315 16 PRO HG2 H 1.982 0.003 2 151 315 16 PRO HG3 H 1.829 0.005 2 152 315 16 PRO HD2 H 3.751 0.005 2 153 315 16 PRO HD3 H 3.605 0.004 2 154 315 16 PRO CA C 62.653 0.063 1 155 315 16 PRO CB C 33.491 0.058 1 156 315 16 PRO CG C 27.133 0.051 1 157 315 16 PRO CD C 50.776 0.031 1 158 316 17 GLY H H 8.909 0.009 1 159 316 17 GLY HA2 H 4.224 0.012 2 160 316 17 GLY HA3 H 4.363 0.005 2 161 316 17 GLY CA C 45.530 0.077 1 162 316 17 GLY N N 109.015 0.030 1 163 317 18 SER H H 8.720 0.006 1 164 317 18 SER HA H 4.253 0.004 1 165 317 18 SER HB2 H 4.010 0.010 2 166 317 18 SER HB3 H 4.010 0.010 2 167 317 18 SER CA C 61.226 0.065 1 168 317 18 SER CB C 63.577 0.034 1 169 317 18 SER N N 117.379 0.044 1 170 318 19 ARG H H 8.907 0.010 1 171 318 19 ARG HA H 4.293 0.006 1 172 318 19 ARG HB2 H 2.044 0.005 2 173 318 19 ARG HB3 H 2.044 0.005 2 174 318 19 ARG HG2 H 1.625 0.007 2 175 318 19 ARG HG3 H 1.705 0.002 2 176 318 19 ARG HD2 H 2.969 0.006 2 177 318 19 ARG HD3 H 3.177 0.007 2 178 318 19 ARG HE H 8.291 0.007 1 179 318 19 ARG HH11 H 6.708 0.020 2 180 318 19 ARG HH12 H 6.708 0.020 2 181 318 19 ARG HH21 H 7.132 0.020 2 182 318 19 ARG HH22 H 7.132 0.020 2 183 318 19 ARG CA C 56.579 0.048 1 184 318 19 ARG CB C 29.272 0.089 1 185 318 19 ARG CG C 29.273 0.079 1 186 318 19 ARG CD C 43.475 0.047 1 187 318 19 ARG N N 118.245 0.051 1 188 318 19 ARG NE N 85.861 0.300 1 189 318 19 ARG NH1 N 71.940 0.300 2 190 318 19 ARG NH2 N 71.231 0.300 2 191 319 20 TRP H H 7.587 0.007 1 192 319 20 TRP HA H 5.325 0.010 1 193 319 20 TRP HB2 H 2.736 0.003 2 194 319 20 TRP HB3 H 3.381 0.008 2 195 319 20 TRP HD1 H 8.007 0.007 1 196 319 20 TRP HE1 H 10.327 0.011 1 197 319 20 TRP HE3 H 7.142 0.009 1 198 319 20 TRP HZ2 H 6.692 0.008 1 199 319 20 TRP HZ3 H 7.520 0.009 1 200 319 20 TRP HH2 H 7.044 0.007 1 201 319 20 TRP CA C 57.558 0.033 1 202 319 20 TRP CB C 28.005 0.088 1 203 319 20 TRP CD1 C 127.278 0.062 1 204 319 20 TRP CE3 C 123.085 0.053 1 205 319 20 TRP CZ2 C 114.309 0.052 1 206 319 20 TRP CZ3 C 121.073 0.075 1 207 319 20 TRP CH2 C 125.655 0.053 1 208 319 20 TRP N N 119.190 0.065 1 209 319 20 TRP NE1 N 135.792 0.052 1 210 320 21 ASP H H 7.576 0.007 1 211 320 21 ASP HA H 4.259 0.007 1 212 320 21 ASP HB2 H 2.840 0.009 2 213 320 21 ASP HB3 H 2.551 0.005 2 214 320 21 ASP CA C 53.480 0.022 1 215 320 21 ASP CB C 40.011 0.037 1 216 320 21 ASP N N 128.661 0.052 1 217 321 22 GLY H H 4.587 0.005 1 218 321 22 GLY HA2 H 0.557 0.009 2 219 321 22 GLY HA3 H 3.144 0.006 2 220 321 22 GLY CA C 44.313 0.054 1 221 322 23 VAL H H 6.799 0.007 1 222 322 23 VAL HA H 3.827 0.005 1 223 322 23 VAL HB H 2.110 0.005 1 224 322 23 VAL HG1 H 0.626 0.004 2 225 322 23 VAL HG2 H 0.811 0.006 2 226 322 23 VAL CA C 61.956 0.045 1 227 322 23 VAL CB C 31.914 0.040 1 228 322 23 VAL CG1 C 21.135 0.045 2 229 322 23 VAL CG2 C 20.382 0.029 2 230 322 23 VAL N N 122.064 0.031 1 231 323 24 HIS H H 8.742 0.006 1 232 323 24 HIS HA H 5.406 0.005 1 233 323 24 HIS HB2 H 3.243 0.011 2 234 323 24 HIS HB3 H 3.267 0.017 2 235 323 24 HIS HD2 H 7.229 0.011 1 236 323 24 HIS HE1 H 8.478 0.008 1 237 323 24 HIS CA C 55.054 0.073 1 238 323 24 HIS CB C 28.794 0.025 1 239 323 24 HIS CD2 C 120.284 0.031 1 240 323 24 HIS CE1 C 137.319 0.043 1 241 323 24 HIS N N 126.963 0.069 1 242 324 25 ARG H H 10.429 0.015 1 243 324 25 ARG HA H 3.998 0.006 1 244 324 25 ARG HB2 H -0.104 0.020 2 245 324 25 ARG HB3 H 1.429 0.020 2 246 324 25 ARG HD2 H 3.467 0.020 2 247 324 25 ARG HD3 H 2.686 0.020 2 248 324 25 ARG HE H 7.377 0.020 1 249 324 25 ARG HH11 H 9.008 0.006 2 250 324 25 ARG HH12 H 7.867 0.011 2 251 324 25 ARG HH21 H 9.804 0.012 2 252 324 25 ARG HH22 H 6.549 0.001 2 253 324 25 ARG CA C 55.232 0.068 1 254 324 25 ARG CB C 30.106 0.300 1 255 324 25 ARG CD C 43.848 0.300 1 256 324 25 ARG N N 133.381 0.081 1 257 324 25 ARG NE N 82.963 0.300 1 258 324 25 ARG NH1 N 74.573 0.006 2 259 324 25 ARG NH2 N 73.715 0.082 2 260 325 26 SER H H 7.633 0.007 1 261 325 26 SER HA H 4.455 0.010 1 262 325 26 SER HB2 H 3.795 0.004 2 263 325 26 SER HB3 H 3.225 0.005 2 264 325 26 SER CA C 55.961 0.085 1 265 325 26 SER CB C 64.989 0.073 1 266 325 26 SER N N 116.017 0.046 1 267 326 27 ASN H H 9.126 0.009 1 268 326 27 ASN HA H 4.818 0.006 1 269 326 27 ASN HB2 H 2.631 0.007 2 270 326 27 ASN HB3 H 3.043 0.013 2 271 326 27 ASN HD21 H 8.002 0.010 2 272 326 27 ASN HD22 H 6.939 0.006 2 273 326 27 ASN CA C 53.366 0.056 1 274 326 27 ASN CB C 38.490 0.049 1 275 326 27 ASN N N 125.001 0.046 1 276 326 27 ASN ND2 N 111.159 0.020 1 277 327 28 GLY H H 8.573 0.008 1 278 327 28 GLY HA2 H 4.245 0.009 2 279 327 28 GLY HA3 H 3.848 0.006 2 280 327 28 GLY CA C 45.320 0.054 1 281 327 28 GLY N N 108.320 0.057 1 282 328 29 PHE H H 8.270 0.004 1 283 328 29 PHE HA H 4.286 0.006 1 284 328 29 PHE HB2 H 2.992 0.005 2 285 328 29 PHE HB3 H 3.319 0.002 2 286 328 29 PHE HD1 H 7.215 0.008 3 287 328 29 PHE HD2 H 7.215 0.008 3 288 328 29 PHE HE1 H 7.306 0.010 3 289 328 29 PHE HE2 H 7.306 0.010 3 290 328 29 PHE HZ H 7.227 0.012 1 291 328 29 PHE CA C 59.480 0.043 1 292 328 29 PHE CB C 39.496 0.057 1 293 328 29 PHE CD1 C 131.921 0.043 3 294 328 29 PHE CD2 C 131.921 0.043 3 295 328 29 PHE CE1 C 131.684 0.056 3 296 328 29 PHE CE2 C 131.684 0.056 3 297 328 29 PHE CZ C 129.885 0.002 1 298 328 29 PHE N N 122.309 0.021 1 299 329 30 GLU H H 8.015 0.005 1 300 329 30 GLU HA H 4.235 0.004 1 301 329 30 GLU HB2 H 1.899 0.004 2 302 329 30 GLU HB3 H 1.899 0.004 2 303 329 30 GLU HG2 H 2.231 0.020 2 304 329 30 GLU HG3 H 2.172 0.020 2 305 329 30 GLU CA C 56.151 0.038 1 306 329 30 GLU CB C 30.302 0.055 1 307 329 30 GLU CG C 36.365 0.300 1 308 329 30 GLU N N 123.449 0.044 1 309 330 31 GLU H H 8.135 0.007 1 310 330 31 GLU HA H 4.159 0.003 1 311 330 31 GLU HB2 H 2.003 0.006 2 312 330 31 GLU HB3 H 2.003 0.006 2 313 330 31 GLU HG2 H 2.318 0.005 2 314 330 31 GLU HG3 H 2.349 0.020 2 315 330 31 GLU CA C 56.617 0.049 1 316 330 31 GLU CB C 30.457 0.071 1 317 330 31 GLU CG C 36.555 0.006 1 318 330 31 GLU N N 122.675 0.019 1 319 331 32 LYS H H 7.938 0.005 1 320 331 32 LYS HA H 4.249 0.004 1 321 331 32 LYS HB2 H 1.671 0.004 2 322 331 32 LYS HB3 H 1.549 0.005 2 323 331 32 LYS HG2 H 1.244 0.004 2 324 331 32 LYS HG3 H 1.244 0.004 2 325 331 32 LYS HD2 H 1.535 0.004 2 326 331 32 LYS HD3 H 1.535 0.004 2 327 331 32 LYS HE2 H 2.868 0.002 2 328 331 32 LYS HE3 H 2.868 0.002 2 329 331 32 LYS CA C 55.873 0.026 1 330 331 32 LYS CB C 33.344 0.055 1 331 331 32 LYS CG C 24.414 0.046 1 332 331 32 LYS CD C 28.910 0.054 1 333 331 32 LYS CE C 42.135 0.029 1 334 331 32 LYS N N 122.167 0.047 1 335 332 33 TRP H H 7.506 0.005 1 336 332 33 TRP HA H 4.463 0.002 1 337 332 33 TRP HB2 H 3.122 0.004 2 338 332 33 TRP HB3 H 3.247 0.007 2 339 332 33 TRP HD1 H 7.136 0.007 1 340 332 33 TRP HE1 H 9.931 0.020 1 341 332 33 TRP HE3 H 7.539 0.013 1 342 332 33 TRP HZ2 H 7.424 0.012 1 343 332 33 TRP HZ3 H 7.066 0.013 1 344 332 33 TRP HH2 H 7.160 0.013 1 345 332 33 TRP CA C 58.596 0.036 1 346 332 33 TRP CB C 30.203 0.028 1 347 332 33 TRP CD1 C 127.066 0.023 1 348 332 33 TRP CE3 C 121.384 0.001 1 349 332 33 TRP CZ2 C 114.479 0.017 1 350 332 33 TRP CZ3 C 121.769 0.057 1 351 332 33 TRP CH2 C 124.360 0.007 1 352 332 33 TRP N N 127.005 0.025 1 353 332 33 TRP NE1 N 128.560 0.300 1 stop_ save_