data_18695 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Allosteric communication in the KIX domain proceeds through dynamic re-packing of the hydrophobic core ; _BMRB_accession_number 18695 _BMRB_flat_file_name bmr18695.str _Entry_type original _Submission_date 2012-08-31 _Accession_date 2012-08-31 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bruschweiler Sven . . 2 Schanda Paul . . 3 Konrat Robert . . 4 Tollinger Martin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 468 "13C chemical shifts" 323 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-19 update BMRB 'update entry citation' 2013-06-04 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18694 'KIX domain complex(2)' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Allosteric Communication in the KIX Domain Proceeds through Dynamic Repacking of the Hydrophobic Core.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23651431 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bruschweiler Sven . . 2 Konrat Robert . . 3 Tollinger Martin . . stop_ _Journal_abbreviation 'ACS Chem. Biol.' _Journal_name_full 'ACS chemical biology' _Journal_volume 8 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1600 _Page_last 1610 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'KIX domain complex (3)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'KIX domain complex (3), 1' $KIX_1 'KIX domain complex (3), 2' $KIX_2 'KIX domain complex (3), 3' $KIX_3 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_KIX_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common KIX_1 _Molecular_mass 10353.954 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; GVRKGWHEHVTQDLRSHLVH KLVQAIFPTPDPAALKDRRM ENLVAYAKKVEGDMYESANS RDEYYHLLAEKIYKIQKELE EKRRSRL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 586 GLY 2 587 VAL 3 588 ARG 4 589 LYS 5 590 GLY 6 591 TRP 7 592 HIS 8 593 GLU 9 594 HIS 10 595 VAL 11 596 THR 12 597 GLN 13 598 ASP 14 599 LEU 15 600 ARG 16 601 SER 17 602 HIS 18 603 LEU 19 604 VAL 20 605 HIS 21 606 LYS 22 607 LEU 23 608 VAL 24 609 GLN 25 610 ALA 26 611 ILE 27 612 PHE 28 613 PRO 29 614 THR 30 615 PRO 31 616 ASP 32 617 PRO 33 618 ALA 34 619 ALA 35 620 LEU 36 621 LYS 37 622 ASP 38 623 ARG 39 624 ARG 40 625 MET 41 626 GLU 42 627 ASN 43 628 LEU 44 629 VAL 45 630 ALA 46 631 TYR 47 632 ALA 48 633 LYS 49 634 LYS 50 635 VAL 51 636 GLU 52 637 GLY 53 638 ASP 54 639 MET 55 640 TYR 56 641 GLU 57 642 SER 58 643 ALA 59 644 ASN 60 645 SER 61 646 ARG 62 647 ASP 63 648 GLU 64 649 TYR 65 650 TYR 66 651 HIS 67 652 LEU 68 653 LEU 69 654 ALA 70 655 GLU 71 656 LYS 72 657 ILE 73 658 TYR 74 659 LYS 75 660 ILE 76 661 GLN 77 662 LYS 78 663 GLU 79 664 LEU 80 665 GLU 81 666 GLU 82 667 LYS 83 668 ARG 84 669 ARG 85 670 SER 86 671 ARG 87 672 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16851 KIX 100.00 87 100.00 100.00 7.84e-56 BMRB 18314 entity_1 100.00 87 100.00 100.00 7.84e-56 BMRB 18315 KIX 100.00 87 100.00 100.00 7.84e-56 BMRB 18694 KIX_1 100.00 87 100.00 100.00 7.84e-56 PDB 1KDX "Kix Domain Of Mouse Cbp (Creb Binding Protein) In Complex With Phosphorylated Kinase Inducible Domain (Pkid) Of Rat Creb (Cycli" 91.95 81 100.00 100.00 1.64e-50 PDB 1SB0 "Solution Structure Of The Kix Domain Of Cbp Bound To The Transactivation Domain Of C-Myb" 100.00 87 100.00 100.00 7.84e-56 PDB 2AGH "Structural Basis For Cooperative Transcription Factor Binding To The Cbp Coactivator" 100.00 87 100.00 100.00 7.84e-56 PDB 2KWF "The Structure Of E-Protein Activation Domain 1 Bound To The Kix Domain Of CbpP300 ELUCIDATES LEUKEMIA INDUCTION BY E2A-Pbx1" 100.00 87 100.00 100.00 7.84e-56 PDB 2LQH "Nmr Structure Of Foxo3a Transactivation Domains (Cr2c-Cr3) In Complex With Cbp Kix Domain (2b3l Conformation)" 100.00 87 100.00 100.00 7.84e-56 PDB 2LQI "Nmr Structure Of Foxo3a Transactivation Domains (Cr2c-Cr3) In Complex With Cbp Kix Domain (2l3b Conformation)" 100.00 87 100.00 100.00 7.84e-56 PDB 2LXS "Allosteric Communication In The Kix Domain Proceeds Through Dynamic Re-packing Of The Hydrophobic Core" 100.00 87 100.00 100.00 7.84e-56 PDB 2LXT "Allosteric Communication In The Kix Domain Proceeds Through Dynamic Re-packing Of The Hydrophobic Core" 100.00 87 100.00 100.00 7.84e-56 DBJ BAE06125 "CREBBP variant protein [Homo sapiens]" 100.00 2472 100.00 100.00 3.81e-51 DBJ BAG65526 "unnamed protein product [Homo sapiens]" 100.00 1198 100.00 100.00 1.84e-50 DBJ BAI45616 "CREB binding protein [synthetic construct]" 100.00 2442 100.00 100.00 3.90e-51 GB AAB28651 "CREB-binding protein [Mus sp.]" 100.00 2441 98.85 100.00 8.60e-51 GB AAC08447 "CBP [Homo sapiens]" 100.00 555 100.00 100.00 6.86e-55 GB AAC51331 "CREB-binding protein [Homo sapiens]" 100.00 2442 100.00 100.00 3.90e-51 GB AAC51770 "CREB-binding protein [Homo sapiens]" 100.00 2442 100.00 100.00 3.90e-51 GB AAH72594 "Crebbp protein, partial [Mus musculus]" 100.00 1589 100.00 100.00 1.60e-51 PRF 1923401A "protein CBP" 100.00 2441 97.70 98.85 1.09e-49 REF NP_001020603 "CREB-binding protein [Mus musculus]" 100.00 2441 100.00 100.00 4.17e-51 REF NP_001073315 "CREB-binding protein isoform b [Homo sapiens]" 100.00 2404 100.00 100.00 3.86e-51 REF NP_001157494 "CREB-binding protein [Bos taurus]" 100.00 2435 98.85 98.85 2.58e-50 REF NP_001247644 "CREB-binding protein [Macaca mulatta]" 100.00 2442 100.00 100.00 3.79e-51 REF NP_004371 "CREB-binding protein isoform a [Homo sapiens]" 100.00 2442 100.00 100.00 3.90e-51 SP P45481 "RecName: Full=CREB-binding protein" 100.00 2441 100.00 100.00 4.17e-51 SP Q6JHU9 "RecName: Full=CREB-binding protein" 100.00 2442 100.00 100.00 3.79e-51 SP Q92793 "RecName: Full=CREB-binding protein" 100.00 2442 100.00 100.00 3.90e-51 TPG DAA15549 "TPA: CREB binding protein [Bos taurus]" 100.00 2435 98.85 98.85 2.58e-50 stop_ save_ save_KIX_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common KIX_2 _Molecular_mass 2061.352 _Mol_thiol_state 'not present' _Details . _Residue_count 19 _Mol_residue_sequence DAGNILPSDIMDFVLKNTP loop_ _Residue_seq_code _Residue_label 1 ASP 2 ALA 3 GLY 4 ASN 5 ILE 6 LEU 7 PRO 8 SER 9 ASP 10 ILE 11 MET 12 ASP 13 PHE 14 VAL 15 LEU 16 LYS 17 ASN 18 THR 19 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 18694 KIX_2 100.00 19 100.00 100.00 1.97e-03 PDB 2LXS "Allosteric Communication In The Kix Domain Proceeds Through Dynamic Re-packing Of The Hydrophobic Core" 100.00 19 100.00 100.00 1.97e-03 PDB 2LXT "Allosteric Communication In The Kix Domain Proceeds Through Dynamic Re-packing Of The Hydrophobic Core" 100.00 19 100.00 100.00 1.97e-03 DBJ BAD92745 "myeloid/lymphoid or mixed-lineage leukemia (trithorax homolog, Drosophila) variant [Homo sapiens]" 89.47 2880 100.00 100.00 1.40e-01 EMBL CAA93625 "ALL-1 protein [Homo sapiens]" 89.47 4005 100.00 100.00 1.21e-01 GB AAA58669 "HRX [Homo sapiens]" 89.47 3969 100.00 100.00 1.18e-01 GB AAA62593 "All-1 protein, partial [Mus musculus domesticus]" 89.47 3866 100.00 100.00 1.21e-01 GB AAQ63624 "myeloid/lymphoid or mixed-lineage leukemia (trithorax homolog, Drosophila) [Homo sapiens]" 89.47 3969 100.00 100.00 1.27e-01 GB ABM46715 "MLL [Gorilla gorilla]" 89.47 1791 100.00 100.00 3.72e-01 GB ABM54290 "MLL [Pan paniscus]" 89.47 1598 100.00 100.00 5.02e-01 PIR A48205 "All-1 protein +GTE form - mouse (fragment)" 89.47 3869 100.00 100.00 1.20e-01 REF NP_001074518 "histone-lysine N-methyltransferase 2A [Mus musculus]" 89.47 3963 100.00 100.00 1.16e-01 REF NP_001184033 "histone-lysine N-methyltransferase 2A isoform 1 precursor [Homo sapiens]" 89.47 3972 100.00 100.00 1.27e-01 REF NP_005924 "histone-lysine N-methyltransferase 2A isoform 2 precursor [Homo sapiens]" 89.47 3969 100.00 100.00 1.27e-01 REF XP_001093874 "PREDICTED: histone-lysine N-methyltransferase MLL [Macaca mulatta]" 89.47 3986 100.00 100.00 1.17e-01 REF XP_002188579 "PREDICTED: histone-lysine N-methyltransferase MLL [Taeniopygia guttata]" 89.47 3849 100.00 100.00 9.23e-02 SP P55200 "RecName: Full=Histone-lysine N-methyltransferase 2A; Short=Lysine N-methyltransferase 2A; AltName: Full=ALL-1; AltName: Full=My" 89.47 3966 100.00 100.00 1.12e-01 SP Q03164 "RecName: Full=Histone-lysine N-methyltransferase 2A; Short=Lysine N-methyltransferase 2A; AltName: Full=ALL-1; AltName: Full=CX" 89.47 3969 100.00 100.00 1.27e-01 TPG DAA22311 "TPA: myeloid/lymphoid or mixed-lineage leukemia-like [Bos taurus]" 89.47 3821 100.00 100.00 1.58e-01 stop_ save_ save_KIX_3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common KIX_3 _Molecular_mass 3944.323 _Mol_thiol_state 'not present' _Details . _Residue_count 34 _Mol_residue_sequence ; DSVTDSQKRREILSRRPXYR KILNDLSSDAPGVP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 116 ASP 2 117 SER 3 118 VAL 4 119 THR 5 120 ASP 6 121 SER 7 122 GLN 8 123 LYS 9 124 ARG 10 125 ARG 11 126 GLU 12 127 ILE 13 128 LEU 14 129 SER 15 130 ARG 16 131 ARG 17 132 PRO 18 133 SEP 19 134 TYR 20 135 ARG 21 136 LYS 22 137 ILE 23 138 LEU 24 139 ASN 25 140 ASP 26 141 LEU 27 142 SER 28 143 SER 29 144 ASP 30 145 ALA 31 146 PRO 32 147 GLY 33 148 VAL 34 149 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 6784 kinase_inducible_domain_of_CREB 100.00 60 97.06 97.06 9.99e-14 BMRB 6788 Ser133-phosphorylated_kinase_inducible_domain_of_CREB 100.00 60 100.00 100.00 1.19e-13 PDB 1KDX "Kix Domain Of Mouse Cbp (Creb Binding Protein) In Complex With Phosphorylated Kinase Inducible Domain (Pkid) Of Rat Creb (Cycli" 79.41 28 100.00 100.00 1.50e-07 PDB 2LXT "Allosteric Communication In The Kix Domain Proceeds Through Dynamic Re-packing Of The Hydrophobic Core" 100.00 34 100.00 100.00 6.11e-13 DBJ BAA36482 "CREB [Taeniopygia guttata]" 100.00 327 97.06 97.06 4.41e-13 DBJ BAC32173 "unnamed protein product [Mus musculus]" 100.00 327 97.06 97.06 4.79e-13 DBJ BAC32174 "unnamed protein product [Mus musculus]" 100.00 327 97.06 97.06 4.79e-13 DBJ BAG11405 "cAMP response element-binding protein [synthetic construct]" 100.00 341 97.06 97.06 5.72e-13 DBJ BAG35615 "unnamed protein product [Homo sapiens]" 100.00 341 97.06 97.06 5.72e-13 EMBL CAA32890 "unnamed protein product [Rattus norvegicus]" 100.00 341 97.06 97.06 6.54e-13 EMBL CAA39151 "CREB protein [Homo sapiens]" 100.00 341 97.06 97.06 5.72e-13 EMBL CAA40347 "CREB2 [Bos taurus]" 100.00 325 97.06 97.06 4.53e-13 EMBL CAA42620 "delta CREB [Homo sapiens]" 100.00 327 97.06 97.06 5.20e-13 EMBL CAA47953 "c-AMP-responsive-element binding protein delta [Mus musculus]" 100.00 327 97.06 97.06 4.79e-13 GB AAA35715 "transactivator protein [Homo sapiens]" 100.00 327 97.06 97.06 4.32e-13 GB AAA35716 "active transcription factor CREB-A [Homo sapiens]" 100.00 327 97.06 97.06 4.32e-13 GB AAA35717 "active transcription factor CREB-B [Homo sapiens]" 100.00 341 97.06 97.06 5.72e-13 GB AAA37456 "cAMP respone element binding protein [Mus musculus]" 100.00 341 97.06 97.06 5.96e-13 GB AAB20597 "CREB327 [Homo sapiens]" 100.00 327 97.06 97.06 4.32e-13 PIR A40120 "cAMP-responsive enhancer-binding protein CREB - human" 100.00 326 97.06 97.06 4.93e-13 PRF 1504306A "cAMP regulated nuclear factor CREB" 100.00 341 97.06 97.06 6.54e-13 REF NP_001017818 "cyclic AMP-responsive element-binding protein 1 [Danio rerio]" 100.00 257 97.06 97.06 2.41e-12 REF NP_001032815 "cyclic AMP-responsive element-binding protein 1 isoform C [Mus musculus]" 100.00 287 97.06 97.06 4.58e-13 REF NP_001041721 "cyclic AMP-responsive element-binding protein 1 [Taeniopygia guttata]" 100.00 327 97.06 97.06 4.41e-13 REF NP_001093399 "cyclic AMP-responsive element-binding protein 1 [Sus scrofa]" 100.00 327 97.06 97.06 4.64e-13 REF NP_001153276 "cyclic AMP-responsive element-binding protein 1 [Pongo abelii]" 100.00 341 97.06 97.06 5.72e-13 SP P15337 "RecName: Full=Cyclic AMP-responsive element-binding protein 1; Short=CREB-1; Short=cAMP-responsive element-binding protein 1 [R" 100.00 341 97.06 97.06 6.54e-13 SP P16220 "RecName: Full=Cyclic AMP-responsive element-binding protein 1; Short=CREB-1; Short=cAMP-responsive element-binding protein 1 [H" 100.00 341 97.06 97.06 5.72e-13 SP P27925 "RecName: Full=Cyclic AMP-responsive element-binding protein 1; Short=CREB-1; Short=cAMP-responsive element-binding protein 1; A" 100.00 325 97.06 97.06 4.58e-13 SP Q01147 "RecName: Full=Cyclic AMP-responsive element-binding protein 1; Short=CREB-1; Short=cAMP-responsive element-binding protein 1 [M" 100.00 341 97.06 97.06 5.96e-13 TPG DAA32469 "TPA: cyclic AMP-responsive element-binding protein 1 [Bos taurus]" 100.00 325 97.06 97.06 4.58e-13 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_SEP _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common PHOSPHOSERINE _BMRB_code SEP _PDB_code SEP _Standard_residue_derivative . _Molecular_mass 185.072 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? OG OG O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB OG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING OG P ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $KIX_1 Human 9606 Eukaryota Metazoa Homo sapiens $KIX_2 Human 9606 Eukaryota Metazoa Homo sapiens $KIX_3 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $KIX_1 'recombinant technology' . Escherichia coli . pET-15b $KIX_2 'recombinant technology' . Escherichia coli . pETMBP $KIX_3 'recombinant technology' . Escherichia coli . pETtrx stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $KIX_1 1 mM '[U-100% 13C; U-100% 15N]' $KIX_2 2 mM 'natural abundance' $KIX_3 2 mM '[U-100% 13C; U-100% 15N]' 'sodium chloride' 25 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.3.1 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . 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 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.8 . pH pressure 1 . atm temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'KIX domain complex (3), 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 613 28 PRO HD2 H 3.664 0.007 2 2 614 29 THR H H 7.951 0.006 1 3 614 29 THR HA H 4.332 0.016 1 4 614 29 THR HB H 4.113 0.007 1 5 614 29 THR HG2 H 1.010 0.005 1 6 614 29 THR CA C 58.360 0.000 1 7 614 29 THR CB C 69.597 0.000 1 8 614 29 THR CG2 C 21.366 0.014 1 9 614 29 THR N N 109.455 0.058 1 10 615 30 PRO HA H 4.002 0.011 1 11 615 30 PRO HB2 H 0.896 0.000 1 12 615 30 PRO HB3 H 0.896 0.000 1 13 615 30 PRO HD2 H 3.235 0.012 1 14 615 30 PRO HD3 H 3.235 0.012 1 15 615 30 PRO C C 176.506 0.000 1 16 615 30 PRO CA C 62.702 0.030 1 17 615 30 PRO CB C 31.231 0.000 1 18 616 31 ASP H H 8.197 0.005 1 19 616 31 ASP HA H 4.718 0.009 1 20 616 31 ASP HB2 H 2.967 0.000 2 21 616 31 ASP HB3 H 2.787 0.008 2 22 616 31 ASP CA C 52.041 0.000 1 23 616 31 ASP CB C 39.743 0.000 1 24 616 31 ASP N N 122.774 0.024 1 25 617 32 PRO HA H 4.067 0.011 1 26 617 32 PRO HB2 H 2.293 0.000 1 27 617 32 PRO HB3 H 2.293 0.000 1 28 617 32 PRO C C 178.900 0.000 1 29 617 32 PRO CA C 66.019 0.013 1 30 618 33 ALA H H 8.095 0.011 1 31 618 33 ALA HA H 4.060 0.009 1 32 618 33 ALA HB H 1.420 0.008 1 33 618 33 ALA C C 180.531 0.000 1 34 618 33 ALA CA C 54.762 0.016 1 35 618 33 ALA CB C 18.183 0.038 1 36 618 33 ALA N N 118.514 0.073 1 37 619 34 ALA H H 8.047 0.008 1 38 619 34 ALA HA H 4.311 0.015 1 39 619 34 ALA HB H 1.518 0.011 1 40 619 34 ALA C C 179.290 0.000 1 41 619 34 ALA CA C 54.943 0.084 1 42 619 34 ALA CB C 18.528 0.097 1 43 619 34 ALA N N 122.474 0.096 1 44 620 35 LEU H H 7.588 0.013 1 45 620 35 LEU HA H 4.028 0.025 1 46 620 35 LEU HB2 H 1.767 0.000 1 47 620 35 LEU HB3 H 1.767 0.000 1 48 620 35 LEU HG H 1.510 0.017 1 49 620 35 LEU HD1 H 0.823 0.022 2 50 620 35 LEU HD2 H 0.829 0.016 2 51 620 35 LEU C C 178.264 0.000 1 52 620 35 LEU CA C 57.111 0.022 1 53 620 35 LEU CB C 42.081 0.000 1 54 620 35 LEU CD1 C 25.290 0.041 2 55 620 35 LEU CD2 C 23.221 0.045 2 56 620 35 LEU N N 113.984 0.034 1 57 621 36 LYS H H 7.253 0.013 1 58 621 36 LYS HA H 4.315 0.004 1 59 621 36 LYS HB2 H 1.939 0.005 2 60 621 36 LYS HB3 H 1.761 0.003 2 61 621 36 LYS HG2 H 1.498 0.005 1 62 621 36 LYS HG3 H 1.498 0.005 1 63 621 36 LYS C C 175.864 0.000 1 64 621 36 LYS CA C 55.624 0.007 1 65 621 36 LYS CB C 32.846 0.000 1 66 621 36 LYS N N 115.103 0.086 1 67 622 37 ASP H H 7.433 0.003 1 68 622 37 ASP HA H 4.477 0.016 1 69 622 37 ASP HB2 H 3.043 0.012 2 70 622 37 ASP HB3 H 2.835 0.006 2 71 622 37 ASP C C 178.100 0.000 1 72 622 37 ASP CA C 54.094 0.007 1 73 622 37 ASP CB C 44.198 0.030 1 74 622 37 ASP N N 123.385 0.017 1 75 623 38 ARG H H 9.101 0.001 1 76 623 38 ARG HA H 4.081 0.010 1 77 623 38 ARG HB2 H 1.832 0.011 1 78 623 38 ARG HB3 H 1.832 0.011 1 79 623 38 ARG C C 178.239 0.000 1 80 623 38 ARG CA C 58.889 0.064 1 81 623 38 ARG CB C 29.365 0.000 1 82 623 38 ARG CD C 43.166 0.000 1 83 623 38 ARG N N 130.438 0.019 1 84 624 39 ARG H H 9.575 0.005 1 85 624 39 ARG HA H 3.807 0.011 1 86 624 39 ARG HG2 H 1.503 0.011 1 87 624 39 ARG HG3 H 1.503 0.011 1 88 624 39 ARG HD2 H 3.168 0.000 2 89 624 39 ARG HD3 H 2.820 0.000 2 90 624 39 ARG C C 178.414 0.000 1 91 624 39 ARG CA C 58.648 0.055 1 92 624 39 ARG CB C 28.348 0.000 1 93 624 39 ARG N N 119.003 0.029 1 94 625 40 MET H H 7.895 0.003 1 95 625 40 MET HA H 4.481 0.010 1 96 625 40 MET HB2 H 2.357 0.007 2 97 625 40 MET HB3 H 2.362 0.003 2 98 625 40 MET HE H 1.890 0.015 1 99 625 40 MET C C 178.803 0.000 1 100 625 40 MET CA C 57.155 0.000 1 101 625 40 MET CB C 30.803 0.000 1 102 625 40 MET CE C 17.510 0.023 1 103 625 40 MET N N 120.211 0.017 1 104 626 41 GLU H H 7.396 0.012 1 105 626 41 GLU HA H 4.039 0.015 1 106 626 41 GLU HB2 H 2.115 0.001 1 107 626 41 GLU HB3 H 2.115 0.001 1 108 626 41 GLU C C 179.587 0.000 1 109 626 41 GLU CA C 59.063 0.011 1 110 626 41 GLU CB C 28.369 0.000 1 111 626 41 GLU N N 117.810 0.065 1 112 627 42 ASN H H 7.451 0.008 1 113 627 42 ASN HA H 4.474 0.011 1 114 627 42 ASN HB2 H 2.800 0.003 1 115 627 42 ASN HB3 H 2.800 0.003 1 116 627 42 ASN HD21 H 7.768 0.001 1 117 627 42 ASN HD22 H 6.809 0.001 1 118 627 42 ASN C C 177.652 0.000 1 119 627 42 ASN CA C 55.903 0.009 1 120 627 42 ASN CB C 37.288 0.000 1 121 627 42 ASN N N 118.006 0.022 1 122 627 42 ASN ND2 N 111.634 0.042 1 123 628 43 LEU H H 7.906 0.007 1 124 628 43 LEU HA H 4.208 0.012 1 125 628 43 LEU HB2 H 1.679 0.026 2 126 628 43 LEU HB3 H 2.496 0.000 2 127 628 43 LEU HG H 1.767 0.012 1 128 628 43 LEU HD1 H 1.133 0.013 2 129 628 43 LEU HD2 H 1.179 0.015 2 130 628 43 LEU C C 177.655 0.000 1 131 628 43 LEU CA C 59.212 0.008 1 132 628 43 LEU CB C 41.350 0.033 1 133 628 43 LEU CG C 28.517 0.078 1 134 628 43 LEU CD1 C 24.959 0.048 2 135 628 43 LEU CD2 C 27.024 0.046 2 136 628 43 LEU N N 124.319 0.112 1 137 629 44 VAL H H 8.265 0.013 1 138 629 44 VAL HA H 3.468 0.008 1 139 629 44 VAL HB H 2.095 0.013 1 140 629 44 VAL HG1 H 0.886 0.006 2 141 629 44 VAL HG2 H 1.093 0.010 2 142 629 44 VAL C C 177.545 0.000 1 143 629 44 VAL CA C 67.237 0.043 1 144 629 44 VAL CB C 31.652 0.068 1 145 629 44 VAL CG1 C 21.257 0.044 2 146 629 44 VAL CG2 C 22.695 0.027 2 147 629 44 VAL N N 120.553 0.031 1 148 630 45 ALA H H 8.151 0.013 1 149 630 45 ALA HA H 4.004 0.013 1 150 630 45 ALA HB H 1.520 0.017 1 151 630 45 ALA C C 180.803 0.000 1 152 630 45 ALA CA C 55.422 0.050 1 153 630 45 ALA CB C 18.118 0.044 1 154 630 45 ALA N N 120.598 0.031 1 155 631 46 TYR H H 8.131 0.028 1 156 631 46 TYR HA H 4.218 0.016 1 157 631 46 TYR HB2 H 3.227 0.005 1 158 631 46 TYR HB3 H 3.227 0.005 1 159 631 46 TYR HD1 H 6.949 0.006 3 160 631 46 TYR HD2 H 6.949 0.006 3 161 631 46 TYR HE1 H 6.593 0.006 3 162 631 46 TYR HE2 H 6.593 0.006 3 163 631 46 TYR C C 176.361 0.000 1 164 631 46 TYR CA C 61.585 0.009 1 165 631 46 TYR CB C 38.274 0.000 1 166 631 46 TYR CD1 C 132.406 0.048 3 167 631 46 TYR CD2 C 132.406 0.048 3 168 631 46 TYR CE1 C 118.411 0.034 3 169 631 46 TYR CE2 C 118.411 0.034 3 170 631 46 TYR N N 121.213 0.146 1 171 632 47 ALA H H 8.367 0.019 1 172 632 47 ALA HA H 3.668 0.020 1 173 632 47 ALA HB H 1.521 0.014 1 174 632 47 ALA C C 178.960 0.000 1 175 632 47 ALA CA C 55.307 0.065 1 176 632 47 ALA CB C 19.885 0.043 1 177 632 47 ALA N N 122.461 0.066 1 178 633 48 LYS H H 8.522 0.016 1 179 633 48 LYS HA H 3.977 0.008 1 180 633 48 LYS HB2 H 1.853 0.003 1 181 633 48 LYS HB3 H 1.853 0.003 1 182 633 48 LYS HD2 H 1.598 0.021 1 183 633 48 LYS HD3 H 1.598 0.021 1 184 633 48 LYS C C 179.928 0.000 1 185 633 48 LYS CA C 59.727 0.005 1 186 633 48 LYS CB C 32.865 0.000 1 187 633 48 LYS N N 116.170 0.064 1 188 634 49 LYS H H 7.914 0.005 1 189 634 49 LYS HA H 4.014 0.023 1 190 634 49 LYS HB2 H 2.049 0.008 1 191 634 49 LYS HB3 H 2.049 0.008 1 192 634 49 LYS C C 178.514 0.000 1 193 634 49 LYS CA C 59.230 0.093 1 194 634 49 LYS CB C 31.916 0.000 1 195 634 49 LYS N N 123.724 0.075 1 196 635 50 VAL H H 8.153 0.020 1 197 635 50 VAL HA H 3.643 0.012 1 198 635 50 VAL HB H 1.837 0.007 1 199 635 50 VAL HG1 H 0.741 0.011 2 200 635 50 VAL HG2 H 0.504 0.007 2 201 635 50 VAL C C 178.305 0.000 1 202 635 50 VAL CA C 66.133 0.045 1 203 635 50 VAL CB C 31.641 0.052 1 204 635 50 VAL CG1 C 21.957 0.024 2 205 635 50 VAL CG2 C 22.122 0.056 2 206 635 50 VAL N N 119.138 0.025 1 207 636 51 GLU H H 8.347 0.015 1 208 636 51 GLU HA H 3.763 0.010 1 209 636 51 GLU HB2 H 1.554 0.022 2 210 636 51 GLU HB3 H 1.564 0.022 2 211 636 51 GLU HG2 H 2.292 0.006 1 212 636 51 GLU HG3 H 2.292 0.006 1 213 636 51 GLU C C 178.645 0.000 1 214 636 51 GLU CA C 61.868 0.039 1 215 636 51 GLU CB C 28.816 0.018 1 216 636 51 GLU N N 119.794 0.011 1 217 637 52 GLY H H 8.089 0.023 1 218 637 52 GLY HA2 H 3.860 0.013 2 219 637 52 GLY HA3 H 3.595 0.025 2 220 637 52 GLY C C 176.641 0.000 1 221 637 52 GLY CA C 47.502 0.002 1 222 637 52 GLY N N 106.417 0.034 1 223 638 53 ASP H H 8.411 0.012 1 224 638 53 ASP HA H 4.514 0.000 1 225 638 53 ASP HB2 H 2.950 0.017 2 226 638 53 ASP HB3 H 2.693 0.004 2 227 638 53 ASP C C 180.170 0.000 1 228 638 53 ASP CA C 57.006 0.011 1 229 638 53 ASP CB C 39.862 0.000 1 230 638 53 ASP N N 122.792 0.040 1 231 639 54 MET H H 8.326 0.005 1 232 639 54 MET HA H 4.460 0.010 1 233 639 54 MET HG2 H 2.425 0.017 2 234 639 54 MET HG3 H 2.423 0.015 2 235 639 54 MET HE H 2.025 0.017 1 236 639 54 MET C C 177.917 0.000 1 237 639 54 MET CA C 58.107 0.015 1 238 639 54 MET CE C 19.774 0.045 1 239 639 54 MET N N 120.533 0.056 1 240 640 55 TYR H H 9.393 0.005 1 241 640 55 TYR HA H 4.276 0.018 1 242 640 55 TYR HB2 H 3.573 0.001 2 243 640 55 TYR HB3 H 3.052 0.003 2 244 640 55 TYR HD1 H 6.535 0.017 3 245 640 55 TYR HD2 H 6.535 0.017 3 246 640 55 TYR HE1 H 5.936 0.005 3 247 640 55 TYR HE2 H 5.936 0.005 3 248 640 55 TYR C C 178.394 0.000 1 249 640 55 TYR CA C 62.253 0.017 1 250 640 55 TYR CB C 38.802 0.000 1 251 640 55 TYR CD1 C 132.613 0.050 3 252 640 55 TYR CD2 C 132.613 0.050 3 253 640 55 TYR CE1 C 117.079 0.032 3 254 640 55 TYR CE2 C 117.079 0.032 3 255 640 55 TYR N N 121.734 0.024 1 256 641 56 GLU H H 8.012 0.008 1 257 641 56 GLU HA H 4.327 0.018 1 258 641 56 GLU HB2 H 2.163 0.005 1 259 641 56 GLU HB3 H 2.163 0.005 1 260 641 56 GLU HG2 H 2.577 0.014 2 261 641 56 GLU HG3 H 2.508 0.006 2 262 641 56 GLU C C 177.892 0.000 1 263 641 56 GLU CA C 57.559 0.009 1 264 641 56 GLU CB C 29.575 0.000 1 265 641 56 GLU CG C 35.164 0.105 1 266 641 56 GLU N N 114.967 0.025 1 267 642 57 SER H H 7.900 0.005 1 268 642 57 SER HA H 4.420 0.007 1 269 642 57 SER HB2 H 3.910 0.014 2 270 642 57 SER HB3 H 3.907 0.014 2 271 642 57 SER C C 175.199 0.000 1 272 642 57 SER CA C 60.205 0.011 1 273 642 57 SER CB C 64.606 0.065 1 274 642 57 SER N N 112.599 0.022 1 275 643 58 ALA H H 8.108 0.008 1 276 643 58 ALA HA H 4.176 0.016 1 277 643 58 ALA HB H 1.566 0.008 1 278 643 58 ALA C C 177.957 0.000 1 279 643 58 ALA CA C 52.674 0.014 1 280 643 58 ALA CB C 19.857 0.028 1 281 643 58 ALA N N 123.630 0.063 1 282 644 59 ASN H H 9.145 0.008 1 283 644 59 ASN HA H 5.072 0.013 1 284 644 59 ASN HB2 H 2.911 0.018 2 285 644 59 ASN HB3 H 2.725 0.007 2 286 644 59 ASN HD21 H 7.981 0.015 1 287 644 59 ASN HD22 H 6.995 0.002 1 288 644 59 ASN C C 173.946 0.000 1 289 644 59 ASN CA C 53.486 0.002 1 290 644 59 ASN CB C 40.107 0.087 1 291 644 59 ASN N N 117.266 0.025 1 292 644 59 ASN ND2 N 115.679 0.070 1 293 645 60 SER H H 6.869 0.008 1 294 645 60 SER HA H 3.624 0.010 1 295 645 60 SER HB2 H 3.877 0.018 1 296 645 60 SER HB3 H 3.877 0.018 1 297 645 60 SER C C 171.968 0.000 1 298 645 60 SER CA C 56.533 0.032 1 299 645 60 SER CB C 64.969 0.000 1 300 645 60 SER N N 111.279 0.016 1 301 646 61 ARG H H 8.715 0.005 1 302 646 61 ARG HA H 3.165 0.011 1 303 646 61 ARG HB2 H 1.877 0.005 2 304 646 61 ARG HB3 H 1.876 0.004 2 305 646 61 ARG HD2 H 3.356 0.001 2 306 646 61 ARG HD3 H 3.266 0.013 2 307 646 61 ARG C C 177.235 0.000 1 308 646 61 ARG CA C 59.049 0.046 1 309 646 61 ARG CB C 30.334 0.041 1 310 646 61 ARG N N 122.346 0.026 1 311 647 62 ASP H H 8.238 0.005 1 312 647 62 ASP HA H 4.447 0.011 1 313 647 62 ASP HB2 H 2.557 0.002 2 314 647 62 ASP HB3 H 2.407 0.014 2 315 647 62 ASP C C 179.432 0.000 1 316 647 62 ASP CA C 57.504 0.000 1 317 647 62 ASP CB C 41.032 0.049 1 318 647 62 ASP N N 117.089 0.042 1 319 648 63 GLU H H 7.982 0.016 1 320 648 63 GLU HA H 3.923 0.019 1 321 648 63 GLU HB2 H 1.877 0.007 1 322 648 63 GLU HB3 H 1.877 0.007 1 323 648 63 GLU HG2 H 2.468 0.000 1 324 648 63 GLU HG3 H 2.468 0.000 1 325 648 63 GLU C C 176.934 0.000 1 326 648 63 GLU CA C 59.736 0.019 1 327 648 63 GLU CB C 29.711 0.000 1 328 648 63 GLU N N 122.214 0.045 1 329 649 64 TYR H H 7.421 0.006 1 330 649 64 TYR HA H 3.963 0.019 1 331 649 64 TYR HB2 H 2.970 0.006 2 332 649 64 TYR HB3 H 2.568 0.017 2 333 649 64 TYR HD1 H 6.744 0.010 3 334 649 64 TYR HD2 H 6.744 0.010 3 335 649 64 TYR HE1 H 6.752 0.019 3 336 649 64 TYR HE2 H 6.752 0.019 3 337 649 64 TYR C C 176.398 0.000 1 338 649 64 TYR CA C 60.797 0.007 1 339 649 64 TYR CB C 38.706 0.000 1 340 649 64 TYR CD1 C 133.172 0.041 3 341 649 64 TYR CD2 C 133.172 0.041 3 342 649 64 TYR CE1 C 118.264 0.033 3 343 649 64 TYR CE2 C 118.264 0.033 3 344 649 64 TYR N N 122.127 0.091 1 345 650 65 TYR H H 8.002 0.006 1 346 650 65 TYR HA H 3.878 0.019 1 347 650 65 TYR HB2 H 3.037 0.017 2 348 650 65 TYR HB3 H 2.746 0.016 2 349 650 65 TYR HD1 H 7.096 0.018 3 350 650 65 TYR HD2 H 7.096 0.018 3 351 650 65 TYR HE1 H 6.786 0.027 3 352 650 65 TYR HE2 H 6.786 0.027 3 353 650 65 TYR C C 178.543 0.000 1 354 650 65 TYR CA C 61.904 0.008 1 355 650 65 TYR CB C 38.116 0.000 1 356 650 65 TYR CD1 C 132.054 0.053 3 357 650 65 TYR CD2 C 132.054 0.053 3 358 650 65 TYR CE1 C 118.244 0.041 3 359 650 65 TYR CE2 C 118.244 0.041 3 360 650 65 TYR N N 115.815 0.074 1 361 651 66 HIS H H 8.234 0.008 1 362 651 66 HIS HA H 4.233 0.011 1 363 651 66 HIS HB2 H 3.297 0.019 1 364 651 66 HIS HB3 H 3.297 0.019 1 365 651 66 HIS CA C 59.833 0.017 1 366 651 66 HIS CB C 28.239 0.000 1 367 651 66 HIS N N 115.975 0.091 1 368 652 67 LEU H H 9.206 0.006 1 369 652 67 LEU HA H 4.096 0.023 1 370 652 67 LEU HB2 H 1.835 0.068 1 371 652 67 LEU HB3 H 1.835 0.068 1 372 652 67 LEU HD1 H 0.954 0.008 2 373 652 67 LEU HD2 H 0.907 0.023 2 374 652 67 LEU C C 180.801 0.000 1 375 652 67 LEU CA C 58.096 0.003 1 376 652 67 LEU CB C 42.224 0.069 1 377 652 67 LEU CD1 C 25.904 0.069 2 378 652 67 LEU CD2 C 22.153 0.042 2 379 652 67 LEU N N 122.802 0.030 1 380 653 68 LEU H H 7.984 0.018 1 381 653 68 LEU HA H 3.791 0.018 1 382 653 68 LEU HB2 H 1.747 0.013 1 383 653 68 LEU HB3 H 1.747 0.013 1 384 653 68 LEU HG H 1.481 0.013 1 385 653 68 LEU HD1 H 0.275 0.009 2 386 653 68 LEU HD2 H 0.666 0.009 2 387 653 68 LEU C C 178.280 0.000 1 388 653 68 LEU CA C 58.269 0.021 1 389 653 68 LEU CB C 42.750 0.082 1 390 653 68 LEU CG C 26.629 0.048 1 391 653 68 LEU CD1 C 25.940 0.034 2 392 653 68 LEU CD2 C 24.206 0.029 2 393 653 68 LEU N N 120.850 0.077 1 394 654 69 ALA H H 8.361 0.016 1 395 654 69 ALA HA H 3.808 0.017 1 396 654 69 ALA HB H 1.079 0.020 1 397 654 69 ALA C C 178.807 0.000 1 398 654 69 ALA CA C 55.018 0.055 1 399 654 69 ALA CB C 17.852 0.040 1 400 654 69 ALA N N 119.709 0.078 1 401 655 70 GLU H H 8.459 0.016 1 402 655 70 GLU HA H 3.991 0.025 1 403 655 70 GLU HB2 H 1.993 0.013 2 404 655 70 GLU HB3 H 1.821 0.029 2 405 655 70 GLU HG2 H 2.267 0.027 2 406 655 70 GLU HG3 H 2.264 0.027 2 407 655 70 GLU C C 177.455 0.000 1 408 655 70 GLU CA C 60.010 0.004 1 409 655 70 GLU CB C 29.662 0.000 1 410 655 70 GLU N N 118.371 0.034 1 411 656 71 LYS H H 7.766 0.007 1 412 656 71 LYS HA H 4.120 0.010 1 413 656 71 LYS HB2 H 1.974 0.018 1 414 656 71 LYS HB3 H 1.974 0.018 1 415 656 71 LYS C C 178.423 0.000 1 416 656 71 LYS CA C 58.376 0.049 1 417 656 71 LYS CB C 31.274 0.032 1 418 656 71 LYS N N 119.253 0.039 1 419 657 72 ILE H H 8.121 0.015 1 420 657 72 ILE HA H 3.442 0.017 1 421 657 72 ILE HB H 1.916 0.021 1 422 657 72 ILE HG12 H 1.707 0.016 1 423 657 72 ILE HG13 H 1.707 0.016 1 424 657 72 ILE HG2 H 0.837 0.006 1 425 657 72 ILE HD1 H 0.712 0.007 1 426 657 72 ILE C C 176.810 0.000 1 427 657 72 ILE CA C 65.546 0.033 1 428 657 72 ILE CB C 37.439 0.094 1 429 657 72 ILE CG2 C 18.501 0.163 1 430 657 72 ILE CD1 C 13.035 0.163 1 431 657 72 ILE N N 117.639 0.070 1 432 658 73 TYR H H 8.879 0.008 1 433 658 73 TYR HB2 H 3.127 0.060 2 434 658 73 TYR HB3 H 3.125 0.058 2 435 658 73 TYR HD1 H 6.931 0.010 3 436 658 73 TYR HD2 H 6.931 0.010 3 437 658 73 TYR HE1 H 7.137 0.028 3 438 658 73 TYR HE2 H 7.137 0.028 3 439 658 73 TYR C C 177.199 0.000 1 440 658 73 TYR CA C 62.395 0.001 1 441 658 73 TYR CD1 C 132.402 0.035 3 442 658 73 TYR CD2 C 132.402 0.035 3 443 658 73 TYR CE1 C 118.937 0.016 3 444 658 73 TYR CE2 C 118.937 0.016 3 445 658 73 TYR N N 120.790 0.021 1 446 659 74 LYS H H 8.427 0.010 1 447 659 74 LYS HA H 3.918 0.000 1 448 659 74 LYS HB2 H 1.977 0.000 1 449 659 74 LYS HB3 H 1.977 0.000 1 450 659 74 LYS C C 180.195 0.000 1 451 659 74 LYS CA C 59.890 0.022 1 452 659 74 LYS CB C 32.780 0.000 1 453 659 74 LYS N N 117.005 0.070 1 454 660 75 ILE H H 8.422 0.013 1 455 660 75 ILE HA H 3.591 0.013 1 456 660 75 ILE HB H 1.969 0.011 1 457 660 75 ILE HG2 H 0.907 0.007 1 458 660 75 ILE HD1 H 0.934 0.022 1 459 660 75 ILE C C 177.460 0.000 1 460 660 75 ILE CA C 66.128 0.094 1 461 660 75 ILE CB C 38.408 0.055 1 462 660 75 ILE CG2 C 18.030 0.050 1 463 660 75 ILE CD1 C 14.364 0.077 1 464 660 75 ILE N N 121.312 0.063 1 465 661 76 GLN H H 8.888 0.009 1 466 661 76 GLN HA H 3.896 0.014 1 467 661 76 GLN HB2 H 2.207 0.024 1 468 661 76 GLN HB3 H 2.207 0.024 1 469 661 76 GLN HG2 H 2.644 0.000 1 470 661 76 GLN HG3 H 2.644 0.000 1 471 661 76 GLN C C 180.038 0.000 1 472 661 76 GLN CA C 60.106 0.049 1 473 661 76 GLN CB C 27.762 0.000 1 474 661 76 GLN N N 118.553 0.021 1 475 662 77 LYS H H 8.107 0.008 1 476 662 77 LYS C C 179.364 0.000 1 477 662 77 LYS CA C 57.991 0.010 1 478 662 77 LYS CB C 31.310 0.000 1 479 662 77 LYS N N 118.014 0.099 1 480 663 78 GLU H H 8.039 0.013 1 481 663 78 GLU HA H 4.096 0.018 1 482 663 78 GLU HB2 H 2.168 0.005 1 483 663 78 GLU HB3 H 2.168 0.005 1 484 663 78 GLU HG2 H 2.409 0.025 2 485 663 78 GLU HG3 H 2.425 0.013 2 486 663 78 GLU C C 179.289 0.000 1 487 663 78 GLU CA C 59.553 0.013 1 488 663 78 GLU CB C 28.784 0.000 1 489 663 78 GLU N N 122.154 0.098 1 490 664 79 LEU H H 8.500 0.018 1 491 664 79 LEU HA H 3.869 0.020 1 492 664 79 LEU HB2 H 1.964 0.016 2 493 664 79 LEU HB3 H 1.377 0.010 2 494 664 79 LEU HG H 1.753 0.019 1 495 664 79 LEU HD1 H 0.900 0.008 2 496 664 79 LEU HD2 H 0.726 0.004 2 497 664 79 LEU C C 178.863 0.000 1 498 664 79 LEU CA C 58.401 0.034 1 499 664 79 LEU CB C 41.721 0.061 1 500 664 79 LEU CG C 27.284 0.000 1 501 664 79 LEU CD1 C 26.702 0.047 2 502 664 79 LEU CD2 C 23.776 0.034 2 503 664 79 LEU N N 120.017 0.059 1 504 665 80 GLU H H 8.030 0.010 1 505 665 80 GLU HA H 3.934 0.016 1 506 665 80 GLU HB2 H 2.118 0.000 2 507 665 80 GLU HB3 H 2.103 0.015 2 508 665 80 GLU HG2 H 2.345 0.000 1 509 665 80 GLU HG3 H 2.345 0.000 1 510 665 80 GLU C C 179.049 0.000 1 511 665 80 GLU CA C 59.335 0.014 1 512 665 80 GLU CB C 29.108 0.022 1 513 665 80 GLU N N 118.340 0.073 1 514 666 81 GLU H H 7.844 0.009 1 515 666 81 GLU HA H 4.002 0.012 1 516 666 81 GLU HB2 H 2.115 0.014 2 517 666 81 GLU HB3 H 2.124 0.019 2 518 666 81 GLU HG2 H 2.387 0.012 2 519 666 81 GLU HG3 H 2.302 0.007 2 520 666 81 GLU C C 179.357 0.000 1 521 666 81 GLU CA C 59.063 0.055 1 522 666 81 GLU CB C 28.942 0.028 1 523 666 81 GLU CG C 35.411 0.092 1 524 666 81 GLU N N 118.765 0.006 1 525 667 82 LYS H H 8.029 0.014 1 526 667 82 LYS HA H 4.074 0.003 1 527 667 82 LYS HD2 H 1.591 0.000 1 528 667 82 LYS HD3 H 1.591 0.000 1 529 667 82 LYS C C 179.419 0.000 1 530 667 82 LYS CA C 57.599 0.015 1 531 667 82 LYS CB C 32.172 0.000 1 532 667 82 LYS N N 118.988 0.132 1 533 668 83 ARG H H 8.201 0.011 1 534 668 83 ARG HA H 3.950 0.011 1 535 668 83 ARG HB2 H 1.845 0.019 1 536 668 83 ARG HB3 H 1.845 0.019 1 537 668 83 ARG HG2 H 1.567 0.000 1 538 668 83 ARG HG3 H 1.567 0.000 1 539 668 83 ARG HD2 H 3.121 0.000 2 540 668 83 ARG HD3 H 3.120 0.001 2 541 668 83 ARG C C 178.177 0.000 1 542 668 83 ARG CA C 59.150 0.089 1 543 668 83 ARG CB C 30.301 0.000 1 544 668 83 ARG CD C 43.624 0.000 1 545 668 83 ARG N N 119.302 0.065 1 546 669 84 ARG H H 7.759 0.010 1 547 669 84 ARG HA H 4.160 0.007 1 548 669 84 ARG HB2 H 1.878 0.008 2 549 669 84 ARG HB3 H 1.877 0.008 2 550 669 84 ARG HG2 H 1.685 0.000 1 551 669 84 ARG HG3 H 1.685 0.000 1 552 669 84 ARG HD2 H 3.159 0.000 1 553 669 84 ARG HD3 H 3.159 0.000 1 554 669 84 ARG C C 177.297 0.000 1 555 669 84 ARG CA C 57.802 0.003 1 556 669 84 ARG CB C 30.322 0.055 1 557 669 84 ARG N N 118.035 0.060 1 558 670 85 SER H H 7.785 0.006 1 559 670 85 SER HA H 4.398 0.009 1 560 670 85 SER HB2 H 3.913 0.010 2 561 670 85 SER HB3 H 3.918 0.012 2 562 670 85 SER C C 174.236 0.000 1 563 670 85 SER CA C 59.101 0.003 1 564 670 85 SER CB C 63.809 0.079 1 565 670 85 SER N N 114.264 0.038 1 566 671 86 ARG H H 7.734 0.003 1 567 671 86 ARG HA H 4.329 0.015 1 568 671 86 ARG HB2 H 1.739 0.000 2 569 671 86 ARG HB3 H 1.915 0.007 2 570 671 86 ARG HG2 H 1.663 0.000 2 571 671 86 ARG HG3 H 1.734 0.005 2 572 671 86 ARG HD2 H 3.146 0.000 2 573 671 86 ARG HD3 H 3.147 0.000 2 574 671 86 ARG C C 175.293 0.000 1 575 671 86 ARG CA C 56.326 0.000 1 576 671 86 ARG CB C 30.677 0.045 1 577 671 86 ARG CG C 26.913 0.000 1 578 671 86 ARG CD C 43.792 0.000 1 579 671 86 ARG N N 122.047 0.053 1 580 672 87 LEU H H 7.698 0.056 1 581 672 87 LEU HA H 4.143 0.014 1 582 672 87 LEU HB2 H 1.543 0.016 2 583 672 87 LEU HB3 H 1.581 0.009 2 584 672 87 LEU HG H 1.590 0.008 1 585 672 87 LEU HD1 H 0.862 0.008 2 586 672 87 LEU HD2 H 0.834 0.017 2 587 672 87 LEU CA C 56.591 0.037 1 588 672 87 LEU CB C 43.172 0.073 1 589 672 87 LEU CG C 27.181 0.000 1 590 672 87 LEU CD1 C 25.291 0.027 2 591 672 87 LEU CD2 C 23.358 0.069 2 592 672 87 LEU N N 127.942 0.089 1 stop_ save_ save_assigned_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'KIX domain complex (3), 3' _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 1 116 1 ASP H H 8.092 0.009 1 2 116 1 ASP HA H 4.521 0.019 1 3 116 1 ASP HB2 H 2.694 0.006 2 4 116 1 ASP HB3 H 2.695 0.007 2 5 116 1 ASP C C 176.304 0.012 1 6 116 1 ASP CA C 54.783 0.002 1 7 116 1 ASP CB C 41.092 0.066 1 8 116 1 ASP N N 120.754 0.007 1 9 117 2 SER H H 8.266 0.007 1 10 117 2 SER HA H 4.451 0.015 1 11 117 2 SER HB2 H 3.893 0.019 2 12 117 2 SER HB3 H 3.909 0.020 2 13 117 2 SER C C 174.893 0.000 1 14 117 2 SER CA C 58.653 0.019 1 15 117 2 SER CB C 63.748 0.059 1 16 117 2 SER N N 115.611 0.021 1 17 118 3 VAL H H 8.110 0.010 1 18 118 3 VAL HA H 4.148 0.014 1 19 118 3 VAL HB H 2.122 0.012 1 20 118 3 VAL HG1 H 0.950 0.005 2 21 118 3 VAL HG2 H 0.956 0.004 2 22 118 3 VAL C C 176.909 0.007 1 23 118 3 VAL CA C 63.122 0.012 1 24 118 3 VAL CB C 32.396 0.090 1 25 118 3 VAL CG1 C 20.960 0.090 2 26 118 3 VAL CG2 C 21.215 0.063 2 27 118 3 VAL N N 122.158 0.019 1 28 119 4 THR H H 8.175 0.005 1 29 119 4 THR HA H 4.288 0.006 1 30 119 4 THR HB H 4.167 0.000 1 31 119 4 THR HG2 H 1.233 0.009 1 32 119 4 THR C C 175.180 0.006 1 33 119 4 THR CA C 62.723 0.036 1 34 119 4 THR CB C 69.600 0.000 1 35 119 4 THR CG2 C 21.842 0.031 1 36 119 4 THR N N 116.781 0.073 1 37 120 5 ASP H H 8.319 0.005 1 38 120 5 ASP HA H 4.545 0.021 1 39 120 5 ASP HB2 H 2.702 0.006 2 40 120 5 ASP HB3 H 2.700 0.005 2 41 120 5 ASP C C 177.546 0.004 1 42 120 5 ASP CA C 55.831 0.016 1 43 120 5 ASP CB C 41.141 0.073 1 44 120 5 ASP N N 122.504 0.042 1 45 121 6 SER H H 8.400 0.007 1 46 121 6 SER HA H 4.140 0.004 1 47 121 6 SER HB2 H 3.916 0.011 2 48 121 6 SER HB3 H 3.933 0.014 2 49 121 6 SER C C 176.400 0.001 1 50 121 6 SER CA C 61.002 0.008 1 51 121 6 SER CB C 63.018 0.157 1 52 121 6 SER N N 116.525 0.029 1 53 122 7 GLN H H 8.142 0.013 1 54 122 7 GLN HA H 4.030 0.009 1 55 122 7 GLN HB2 H 2.111 0.018 2 56 122 7 GLN HB3 H 2.128 0.014 2 57 122 7 GLN HG2 H 2.382 0.014 2 58 122 7 GLN HG3 H 2.361 0.009 2 59 122 7 GLN HE21 H 7.590 0.002 1 60 122 7 GLN HE22 H 6.804 0.002 1 61 122 7 GLN C C 178.031 0.008 1 62 122 7 GLN CA C 58.429 0.032 1 63 122 7 GLN CB C 28.223 0.066 1 64 122 7 GLN CG C 33.841 0.022 1 65 122 7 GLN N N 122.204 0.018 1 66 122 7 GLN NE2 N 112.089 0.034 1 67 123 8 LYS H H 8.104 0.009 1 68 123 8 LYS HA H 4.045 0.019 1 69 123 8 LYS HB2 H 1.846 0.009 1 70 123 8 LYS HB3 H 1.846 0.009 1 71 123 8 LYS HG2 H 1.471 0.000 1 72 123 8 LYS HG3 H 1.471 0.000 1 73 123 8 LYS C C 178.553 0.009 1 74 123 8 LYS CA C 58.438 0.045 1 75 123 8 LYS CB C 30.059 0.161 1 76 123 8 LYS N N 120.800 0.032 1 77 124 9 ARG H H 8.073 0.010 1 78 124 9 ARG HA H 3.970 0.012 1 79 124 9 ARG HB2 H 1.835 0.005 2 80 124 9 ARG HB3 H 1.835 0.006 2 81 124 9 ARG HG2 H 1.541 0.004 2 82 124 9 ARG HG3 H 1.735 0.014 2 83 124 9 ARG HD2 H 3.198 0.005 1 84 124 9 ARG HD3 H 3.198 0.005 1 85 124 9 ARG C C 178.235 0.002 1 86 124 9 ARG CA C 58.944 0.035 1 87 124 9 ARG CB C 30.180 0.073 1 88 124 9 ARG CG C 27.838 0.064 1 89 124 9 ARG N N 118.721 0.012 1 90 125 10 ARG H H 7.881 0.014 1 91 125 10 ARG HA H 3.950 0.018 1 92 125 10 ARG HB2 H 1.781 0.011 1 93 125 10 ARG HB3 H 1.781 0.011 1 94 125 10 ARG HG2 H 1.528 0.014 1 95 125 10 ARG HG3 H 1.528 0.014 1 96 125 10 ARG HD2 H 2.955 0.013 1 97 125 10 ARG HD3 H 2.955 0.013 1 98 125 10 ARG C C 178.073 0.022 1 99 125 10 ARG CA C 58.887 0.030 1 100 125 10 ARG CB C 29.990 0.021 1 101 125 10 ARG N N 119.866 0.023 1 102 126 11 GLU H H 8.053 0.006 1 103 126 11 GLU HA H 3.973 0.009 1 104 126 11 GLU HB2 H 2.062 0.006 2 105 126 11 GLU HB3 H 2.068 0.011 2 106 126 11 GLU HG2 H 2.325 0.011 2 107 126 11 GLU HG3 H 2.170 0.002 2 108 126 11 GLU C C 178.575 0.003 1 109 126 11 GLU CA C 58.839 0.082 1 110 126 11 GLU CB C 29.455 0.031 1 111 126 11 GLU CG C 36.145 0.021 1 112 126 11 GLU N N 121.372 0.070 1 113 127 12 ILE H H 7.766 0.006 1 114 127 12 ILE HA H 3.681 0.007 1 115 127 12 ILE HB H 1.817 0.004 1 116 127 12 ILE HG12 H 1.121 0.015 2 117 127 12 ILE HG13 H 1.620 0.007 2 118 127 12 ILE HG2 H 0.858 0.014 1 119 127 12 ILE HD1 H 0.825 0.021 1 120 127 12 ILE C C 178.873 0.034 1 121 127 12 ILE CA C 64.189 0.031 1 122 127 12 ILE CB C 38.408 0.075 1 123 127 12 ILE CG1 C 28.563 0.082 1 124 127 12 ILE CG2 C 17.408 0.087 1 125 127 12 ILE CD1 C 13.244 0.038 1 126 127 12 ILE N N 119.812 0.035 1 127 128 13 LEU H H 7.901 0.008 1 128 128 13 LEU HA H 3.895 0.007 1 129 128 13 LEU HB2 H 1.802 0.016 1 130 128 13 LEU HB3 H 1.802 0.016 1 131 128 13 LEU HD1 H 0.409 0.018 2 132 128 13 LEU HD2 H 0.380 0.011 2 133 128 13 LEU C C 177.961 0.000 1 134 128 13 LEU CA C 57.881 0.023 1 135 128 13 LEU CB C 40.412 0.000 1 136 128 13 LEU CD2 C 24.277 0.100 2 137 128 13 LEU N N 122.163 0.041 1 138 129 14 SER H H 7.666 0.009 1 139 129 14 SER HA H 3.888 0.001 1 140 129 14 SER HB2 H 3.704 0.000 1 141 129 14 SER HB3 H 3.704 0.000 1 142 129 14 SER C C 174.397 0.000 1 143 129 14 SER CA C 60.842 0.028 1 144 129 14 SER CB C 62.873 0.000 1 145 129 14 SER N N 109.832 0.038 1 146 130 15 ARG H H 7.169 0.003 1 147 130 15 ARG HA H 4.318 0.004 1 148 130 15 ARG HB2 H 1.771 0.011 2 149 130 15 ARG HB3 H 1.756 0.000 2 150 130 15 ARG HG2 H 2.073 0.000 1 151 130 15 ARG HG3 H 2.073 0.000 1 152 130 15 ARG HD2 H 3.212 0.025 2 153 130 15 ARG HD3 H 3.203 0.026 2 154 130 15 ARG C C 177.152 0.013 1 155 130 15 ARG CA C 56.106 0.003 1 156 130 15 ARG CB C 27.714 0.017 1 157 130 15 ARG N N 117.950 0.027 1 158 131 16 ARG H H 8.200 0.015 1 159 131 16 ARG HA H 4.288 0.005 1 160 131 16 ARG HD2 H 3.228 0.002 1 161 131 16 ARG HD3 H 3.228 0.002 1 162 131 16 ARG CA C 52.594 0.000 1 163 131 16 ARG CB C 28.102 0.000 1 164 131 16 ARG N N 121.605 0.021 1 165 133 18 SEP N N 113.204 0.000 1 166 134 19 TYR H H 6.922 0.008 1 167 134 19 TYR HA H 4.263 0.016 1 168 134 19 TYR HB2 H 3.709 0.006 1 169 134 19 TYR HB3 H 3.709 0.006 1 170 134 19 TYR HD1 H 6.449 0.022 3 171 134 19 TYR HD2 H 6.449 0.022 3 172 134 19 TYR HE1 H 6.578 0.000 3 173 134 19 TYR HE2 H 6.578 0.000 3 174 134 19 TYR C C 178.247 0.000 1 175 134 19 TYR CA C 64.466 0.000 1 176 134 19 TYR CD1 C 132.198 0.000 3 177 134 19 TYR CD2 C 132.198 0.000 3 178 134 19 TYR CE1 C 116.864 0.000 3 179 134 19 TYR CE2 C 116.864 0.000 3 180 134 19 TYR N N 119.826 0.049 1 181 135 20 ARG H H 8.015 0.009 1 182 135 20 ARG HA H 4.001 0.000 1 183 135 20 ARG HB2 H 1.897 0.000 1 184 135 20 ARG HG2 H 1.480 0.023 2 185 135 20 ARG HG3 H 1.466 0.021 2 186 135 20 ARG C C 176.524 0.000 1 187 135 20 ARG CA C 59.727 0.000 1 188 135 20 ARG N N 118.319 0.044 1 189 136 21 LYS H H 8.258 0.005 1 190 136 21 LYS HA H 4.240 0.000 1 191 136 21 LYS HB2 H 1.910 0.019 1 192 136 21 LYS HB3 H 1.910 0.019 1 193 136 21 LYS CA C 59.884 0.000 1 194 136 21 LYS N N 119.202 0.036 1 195 137 22 ILE H H 7.156 0.019 1 196 137 22 ILE HG2 H 0.887 0.022 1 197 137 22 ILE HD1 H 1.106 0.013 1 198 137 22 ILE CG2 C 18.190 0.065 1 199 137 22 ILE CD1 C 15.066 0.028 1 200 137 22 ILE N N 123.670 0.000 1 201 138 23 LEU H H 7.914 0.006 1 202 138 23 LEU HA H 3.656 0.022 1 203 138 23 LEU HB2 H 1.900 0.025 1 204 138 23 LEU HB3 H 1.900 0.025 1 205 138 23 LEU HG H 1.544 0.000 1 206 138 23 LEU HD1 H 0.642 0.007 2 207 138 23 LEU HD2 H 0.529 0.002 2 208 138 23 LEU C C 179.372 0.000 1 209 138 23 LEU CA C 58.167 0.009 1 210 138 23 LEU CD1 C 25.576 0.033 2 211 138 23 LEU CD2 C 23.372 0.029 2 212 138 23 LEU N N 119.504 0.040 1 213 139 24 ASN H H 8.472 0.009 1 214 139 24 ASN HA H 4.296 0.021 1 215 139 24 ASN HB2 H 2.785 0.025 1 216 139 24 ASN HB3 H 2.785 0.025 1 217 139 24 ASN HD21 H 7.592 0.010 1 218 139 24 ASN HD22 H 6.883 0.024 1 219 139 24 ASN C C 177.454 0.000 1 220 139 24 ASN CA C 56.102 0.000 1 221 139 24 ASN N N 118.084 0.024 1 222 139 24 ASN ND2 N 112.088 0.032 1 223 140 25 ASP H H 8.059 0.002 1 224 140 25 ASP HB2 H 2.819 0.000 1 225 140 25 ASP HB3 H 2.819 0.000 1 226 140 25 ASP C C 178.686 0.000 1 227 140 25 ASP CA C 57.094 0.000 1 228 140 25 ASP N N 120.958 0.028 1 229 141 26 LEU H H 8.085 0.006 1 230 141 26 LEU HA H 3.945 0.010 1 231 141 26 LEU HB2 H 1.952 0.032 2 232 141 26 LEU HB3 H 1.954 0.031 2 233 141 26 LEU HG H 1.399 0.007 1 234 141 26 LEU HD1 H 0.738 0.016 2 235 141 26 LEU HD2 H 0.681 0.014 2 236 141 26 LEU C C 177.859 0.011 1 237 141 26 LEU CA C 57.677 0.026 1 238 141 26 LEU CD1 C 26.407 0.032 2 239 141 26 LEU CD2 C 22.860 0.020 2 240 141 26 LEU N N 117.231 0.027 1 241 142 27 SER H H 7.597 0.004 1 242 142 27 SER HA H 4.320 0.013 1 243 142 27 SER HB2 H 3.742 0.004 2 244 142 27 SER HB3 H 4.060 0.000 2 245 142 27 SER C C 174.685 0.000 1 246 142 27 SER CA C 59.075 0.000 1 247 142 27 SER CB C 63.930 0.060 1 248 142 27 SER N N 109.816 0.031 1 249 143 28 SER H H 7.613 0.007 1 250 143 28 SER HA H 4.360 0.000 1 251 143 28 SER HB2 H 3.939 0.005 1 252 143 28 SER C C 174.283 0.016 1 253 143 28 SER CA C 59.259 0.004 1 254 143 28 SER CB C 63.801 0.065 1 255 143 28 SER N N 117.276 0.018 1 256 144 29 ASP H H 8.362 0.005 1 257 144 29 ASP HA H 4.651 0.019 1 258 144 29 ASP HB2 H 2.692 0.003 1 259 144 29 ASP HB3 H 2.692 0.003 1 260 144 29 ASP C C 175.250 0.001 1 261 144 29 ASP CA C 54.119 0.012 1 262 144 29 ASP CB C 41.092 0.065 1 263 144 29 ASP N N 122.050 0.022 1 264 145 30 ALA H H 7.963 0.014 1 265 145 30 ALA HA H 4.380 0.016 1 266 145 30 ALA HB H 1.309 0.013 1 267 145 30 ALA C C 175.294 0.000 1 268 145 30 ALA CA C 50.559 0.000 1 269 145 30 ALA CB C 18.385 0.024 1 270 145 30 ALA N N 124.417 0.014 1 271 146 31 PRO HD2 H 3.602 0.014 1 272 146 31 PRO HD3 H 3.602 0.014 1 273 146 31 PRO C C 176.623 0.000 1 274 146 31 PRO CA C 63.334 0.000 1 275 147 32 GLY H H 8.461 0.013 1 276 147 32 GLY HA2 H 3.967 0.004 2 277 147 32 GLY HA3 H 3.831 0.020 2 278 147 32 GLY C C 172.675 0.000 1 279 147 32 GLY CA C 45.269 0.076 1 280 147 32 GLY N N 109.408 0.059 1 281 148 33 VAL H H 7.603 0.004 1 282 148 33 VAL HA H 4.396 0.010 1 283 148 33 VAL HB H 1.969 0.006 1 284 148 33 VAL HG1 H 0.855 0.019 2 285 148 33 VAL HG2 H 0.840 0.008 2 286 148 33 VAL C C 173.951 0.000 1 287 148 33 VAL CA C 58.898 0.000 1 288 148 33 VAL CB C 34.446 0.051 1 289 148 33 VAL CG1 C 21.226 0.111 2 290 148 33 VAL CG2 C 20.045 0.078 2 291 148 33 VAL N N 118.214 0.074 1 stop_ save_