data_18694 ####################### # 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 18694 _BMRB_flat_file_name bmr18694.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" 555 "13C chemical shifts" 437 "15N chemical shifts" 108 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 18695 'KIX domain complex(3)' 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' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'KIX domain complex,1' $KIX_1 'KIX domain complex, 2' $KIX_2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_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 2015-08-05 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 7.64e-56 BMRB 18314 entity_1 100.00 87 100.00 100.00 7.64e-56 BMRB 18315 KIX 100.00 87 100.00 100.00 7.64e-56 BMRB 18695 KIX_1 100.00 87 100.00 100.00 7.64e-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 1.59e-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 7.64e-56 PDB 2AGH "Structural Basis For Cooperative Transcription Factor Binding To The Cbp Coactivator" 100.00 87 100.00 100.00 7.64e-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 7.64e-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 7.64e-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 7.64e-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 7.64e-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 7.64e-56 DBJ BAE06125 "CREBBP variant protein [Homo sapiens]" 100.00 2472 100.00 100.00 3.71e-51 DBJ BAG65526 "unnamed protein product [Homo sapiens]" 100.00 1198 100.00 100.00 1.79e-50 DBJ BAI45616 "CREB binding protein [synthetic construct]" 100.00 2442 100.00 100.00 3.79e-51 GB AAB28651 "CREB-binding protein [Mus sp.]" 100.00 2441 98.85 100.00 8.38e-51 GB AAC08447 "CBP [Homo sapiens]" 100.00 555 100.00 100.00 6.68e-55 GB AAC51331 "CREB-binding protein [Homo sapiens]" 100.00 2442 100.00 100.00 3.79e-51 GB AAC51770 "CREB-binding protein [Homo sapiens]" 100.00 2442 100.00 100.00 3.79e-51 GB AAH72594 "Crebbp protein, partial [Mus musculus]" 100.00 1589 100.00 100.00 1.55e-51 PRF 1923401A "protein CBP" 100.00 2441 97.70 98.85 1.06e-49 REF NP_001020603 "CREB-binding protein [Mus musculus]" 100.00 2441 100.00 100.00 4.06e-51 REF NP_001073315 "CREB-binding protein isoform b [Homo sapiens]" 100.00 2404 100.00 100.00 3.76e-51 REF NP_001157494 "CREB-binding protein [Bos taurus]" 100.00 2435 98.85 98.85 2.52e-50 REF NP_001247644 "CREB-binding protein [Macaca mulatta]" 100.00 2442 100.00 100.00 3.69e-51 REF NP_004371 "CREB-binding protein isoform a [Homo sapiens]" 100.00 2442 100.00 100.00 3.79e-51 SP P45481 "RecName: Full=CREB-binding protein" 100.00 2441 100.00 100.00 4.06e-51 SP Q6JHU9 "RecName: Full=CREB-binding protein" 100.00 2442 100.00 100.00 3.69e-51 SP Q92793 "RecName: Full=CREB-binding protein" 100.00 2442 100.00 100.00 3.79e-51 TPG DAA15549 "TPA: CREB binding protein [Bos taurus]" 100.00 2435 98.85 98.85 2.52e-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_author_seq_code _Residue_label 1 840 ASP 2 841 ALA 3 842 GLY 4 843 ASN 5 844 ILE 6 845 LEU 7 846 PRO 8 847 SER 9 848 ASP 10 849 ILE 11 850 MET 12 851 ASP 13 852 PHE 14 853 VAL 15 854 LEU 16 855 LYS 17 856 ASN 18 857 THR 19 858 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 18695 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_ #################### # 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 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 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 '[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_3D_1H-13C_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _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_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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 '3D HNCO' '3D HN(CO)CA' '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,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 1 586 1 GLY HA2 H 4.000 0.015 2 2 586 1 GLY HA3 H 3.932 0.018 2 3 586 1 GLY H H 8.472 0.007 1 4 586 1 GLY C C 173.963 0.000 1 5 586 1 GLY CA C 45.214 0.104 1 6 586 1 GLY N N 110.673 0.074 1 7 587 2 VAL H H 8.027 0.017 1 8 587 2 VAL HA H 4.098 0.017 1 9 587 2 VAL HB H 2.018 0.010 1 10 587 2 VAL HG1 H 0.891 0.010 2 11 587 2 VAL HG2 H 0.904 0.017 2 12 587 2 VAL C C 176.340 0.000 1 13 587 2 VAL CA C 62.229 0.078 1 14 587 2 VAL CB C 32.782 0.115 1 15 587 2 VAL CG1 C 21.171 0.075 2 16 587 2 VAL CG2 C 20.880 0.049 2 17 587 2 VAL N N 119.752 0.067 1 18 588 3 ARG H H 8.528 0.011 1 19 588 3 ARG HA H 4.322 0.010 1 20 588 3 ARG HB2 H 1.811 0.011 1 21 588 3 ARG HB3 H 1.811 0.011 1 22 588 3 ARG HG2 H 1.560 0.012 2 23 588 3 ARG HG3 H 1.654 0.025 2 24 588 3 ARG HD2 H 3.178 0.011 1 25 588 3 ARG HD3 H 3.178 0.011 1 26 588 3 ARG C C 176.109 0.000 1 27 588 3 ARG CA C 56.167 0.075 1 28 588 3 ARG CB C 30.651 0.065 1 29 588 3 ARG CG C 27.227 0.076 1 30 588 3 ARG CD C 43.404 0.061 1 31 588 3 ARG N N 125.669 0.069 1 32 589 4 LYS H H 8.116 0.014 1 33 589 4 LYS HA H 4.186 0.021 1 34 589 4 LYS HB2 H 0.819 0.010 2 35 589 4 LYS HB3 H 1.147 0.012 2 36 589 4 LYS C C 177.598 0.000 1 37 589 4 LYS CA C 54.923 0.144 1 38 589 4 LYS CB C 32.589 0.068 1 39 589 4 LYS CG C 24.725 0.000 1 40 589 4 LYS CD C 29.281 0.000 1 41 589 4 LYS CE C 42.559 0.000 1 42 589 4 LYS N N 121.018 0.102 1 43 590 5 GLY H H 8.669 0.015 1 44 590 5 GLY HA2 H 3.753 0.010 2 45 590 5 GLY HA3 H 3.967 0.016 2 46 590 5 GLY C C 176.465 0.000 1 47 590 5 GLY CA C 47.196 0.090 1 48 590 5 GLY N N 112.531 0.052 1 49 591 6 TRP H H 8.026 0.023 1 50 591 6 TRP HA H 4.505 0.006 1 51 591 6 TRP HB2 H 3.167 0.017 2 52 591 6 TRP HB3 H 3.598 0.008 2 53 591 6 TRP HD1 H 7.073 0.004 1 54 591 6 TRP HE1 H 9.228 0.010 1 55 591 6 TRP HZ2 H 7.509 0.004 1 56 591 6 TRP C C 178.177 0.000 1 57 591 6 TRP CA C 58.128 0.056 1 58 591 6 TRP CB C 27.754 0.093 1 59 591 6 TRP CD1 C 126.769 0.025 1 60 591 6 TRP CZ2 C 115.801 0.024 1 61 591 6 TRP N N 119.435 0.109 1 62 591 6 TRP NE1 N 129.443 0.029 1 63 592 7 HIS H H 7.165 0.013 1 64 592 7 HIS HA H 3.501 0.013 1 65 592 7 HIS HB2 H 2.929 0.018 2 66 592 7 HIS HB3 H 2.921 0.013 2 67 592 7 HIS HD1 H 7.449 0.000 1 68 592 7 HIS HD2 H 7.177 0.031 1 69 592 7 HIS CA C 56.278 0.106 1 70 592 7 HIS CB C 28.484 0.063 1 71 592 7 HIS CD2 C 119.991 0.067 1 72 592 7 HIS N N 119.340 0.068 1 73 593 8 GLU H H 7.726 0.013 1 74 593 8 GLU HA H 3.980 0.016 1 75 593 8 GLU HB2 H 1.796 0.015 2 76 593 8 GLU HB3 H 1.798 0.015 2 77 593 8 GLU HG2 H 2.118 0.012 1 78 593 8 GLU HG3 H 2.118 0.012 1 79 593 8 GLU C C 176.675 0.000 1 80 593 8 GLU CA C 58.108 0.106 1 81 593 8 GLU CB C 29.180 0.078 1 82 593 8 GLU CG C 35.666 0.061 1 83 593 8 GLU N N 116.536 0.073 1 84 594 9 HIS H H 7.530 0.011 1 85 594 9 HIS HA H 4.950 0.013 1 86 594 9 HIS HB2 H 3.270 0.018 2 87 594 9 HIS HB3 H 3.716 0.013 2 88 594 9 HIS HD2 H 7.281 0.009 1 89 594 9 HIS CA C 54.264 0.059 1 90 594 9 HIS CB C 29.182 0.080 1 91 594 9 HIS CD2 C 119.965 0.055 1 92 594 9 HIS N N 112.885 0.109 1 93 595 10 VAL H H 7.492 0.017 1 94 595 10 VAL HA H 4.500 0.007 1 95 595 10 VAL HB H 2.236 0.012 1 96 595 10 VAL HG1 H 1.153 0.009 2 97 595 10 VAL HG2 H 1.241 0.017 2 98 595 10 VAL C C 174.593 0.000 1 99 595 10 VAL CA C 62.043 0.084 1 100 595 10 VAL CB C 33.362 0.090 1 101 595 10 VAL CG1 C 22.368 0.071 2 102 595 10 VAL CG2 C 21.596 0.030 2 103 595 10 VAL N N 120.678 0.057 1 104 596 11 THR H H 7.583 0.010 1 105 596 11 THR HA H 4.494 0.000 1 106 596 11 THR HG2 H 1.318 0.019 1 107 596 11 THR C C 175.419 0.000 1 108 596 11 THR CA C 60.001 0.089 1 109 596 11 THR CB C 71.072 0.186 1 110 596 11 THR CG2 C 22.025 0.051 1 111 596 11 THR N N 115.525 0.060 1 112 597 12 GLN H H 8.929 0.013 1 113 597 12 GLN HA H 3.818 0.008 1 114 597 12 GLN HB2 H 2.056 0.014 2 115 597 12 GLN HB3 H 2.099 0.019 2 116 597 12 GLN HG2 H 2.375 0.011 1 117 597 12 GLN HG3 H 2.375 0.011 1 118 597 12 GLN HE21 H 7.395 0.016 1 119 597 12 GLN HE22 H 6.676 0.014 1 120 597 12 GLN C C 178.079 0.000 1 121 597 12 GLN CA C 58.754 0.073 1 122 597 12 GLN CB C 28.012 0.079 1 123 597 12 GLN CG C 33.667 0.047 1 124 597 12 GLN N N 120.346 0.075 1 125 597 12 GLN NE2 N 112.572 0.123 1 126 598 13 ASP H H 8.382 0.018 1 127 598 13 ASP HA H 4.340 0.000 1 128 598 13 ASP HB2 H 2.593 0.014 1 129 598 13 ASP HB3 H 2.593 0.014 1 130 598 13 ASP C C 178.494 0.000 1 131 598 13 ASP CA C 56.893 0.084 1 132 598 13 ASP CB C 40.534 0.075 1 133 598 13 ASP N N 117.842 0.086 1 134 599 14 LEU H H 7.671 0.019 1 135 599 14 LEU HA H 4.243 0.012 1 136 599 14 LEU HB2 H 2.071 0.011 2 137 599 14 LEU HB3 H 1.851 0.017 2 138 599 14 LEU HG H 1.882 0.015 1 139 599 14 LEU HD1 H 1.232 0.023 2 140 599 14 LEU HD2 H 1.321 0.007 2 141 599 14 LEU C C 179.129 0.000 1 142 599 14 LEU CA C 58.443 0.105 1 143 599 14 LEU CB C 41.634 0.096 1 144 599 14 LEU CG C 27.599 0.018 1 145 599 14 LEU CD1 C 24.054 0.023 2 146 599 14 LEU CD2 C 25.688 0.041 2 147 599 14 LEU N N 123.174 0.092 1 148 600 15 ARG H H 7.768 0.015 1 149 600 15 ARG HA H 4.322 0.009 1 150 600 15 ARG HB2 H 1.808 0.005 1 151 600 15 ARG HB3 H 1.808 0.005 1 152 600 15 ARG HG2 H 1.561 0.000 1 153 600 15 ARG HG3 H 1.561 0.000 1 154 600 15 ARG C C 179.103 0.000 1 155 600 15 ARG CA C 60.396 0.031 1 156 600 15 ARG CB C 30.520 0.188 1 157 600 15 ARG N N 118.132 0.093 1 158 601 16 SER H H 8.501 0.010 1 159 601 16 SER HA H 4.134 0.019 1 160 601 16 SER HB2 H 3.969 0.009 2 161 601 16 SER HB3 H 3.940 0.018 2 162 601 16 SER C C 177.665 0.000 1 163 601 16 SER CA C 61.534 0.100 1 164 601 16 SER CB C 62.758 0.085 1 165 601 16 SER N N 112.865 0.073 1 166 602 17 HIS H H 8.098 0.016 1 167 602 17 HIS HA H 4.493 0.012 1 168 602 17 HIS HB2 H 3.501 0.016 2 169 602 17 HIS HB3 H 3.538 0.014 2 170 602 17 HIS HD2 H 7.166 0.022 1 171 602 17 HIS CA C 58.909 0.059 1 172 602 17 HIS CB C 28.089 0.072 1 173 602 17 HIS CD2 C 119.967 0.100 1 174 602 17 HIS N N 121.543 0.121 1 175 603 18 LEU H H 8.293 0.012 1 176 603 18 LEU HA H 4.028 0.014 1 177 603 18 LEU HB2 H 2.192 0.015 2 178 603 18 LEU HB3 H 1.335 0.016 2 179 603 18 LEU HG H 1.947 0.017 1 180 603 18 LEU HD1 H 0.959 0.017 2 181 603 18 LEU HD2 H 0.802 0.014 2 182 603 18 LEU C C 179.275 0.000 1 183 603 18 LEU CA C 58.097 0.087 1 184 603 18 LEU CB C 40.222 0.051 1 185 603 18 LEU CG C 27.460 0.056 1 186 603 18 LEU CD1 C 25.757 0.083 2 187 603 18 LEU CD2 C 22.640 0.060 2 188 603 18 LEU N N 122.394 0.043 1 189 604 19 VAL H H 8.409 0.012 1 190 604 19 VAL HA H 3.428 0.017 1 191 604 19 VAL HB H 2.218 0.011 1 192 604 19 VAL HG1 H 0.829 0.017 2 193 604 19 VAL HG2 H 1.031 0.015 2 194 604 19 VAL C C 178.026 0.000 1 195 604 19 VAL CA C 67.892 0.091 1 196 604 19 VAL CB C 31.603 0.050 1 197 604 19 VAL CG1 C 21.501 0.025 2 198 604 19 VAL CG2 C 23.929 0.147 2 199 604 19 VAL N N 120.325 0.070 1 200 605 20 HIS H H 7.908 0.013 1 201 605 20 HIS HA H 4.252 0.008 1 202 605 20 HIS HB2 H 3.411 0.006 2 203 605 20 HIS HB3 H 3.350 0.016 2 204 605 20 HIS HD2 H 7.150 0.012 1 205 605 20 HIS CA C 59.091 0.109 1 206 605 20 HIS CB C 27.880 0.061 1 207 605 20 HIS CD2 C 119.960 0.072 1 208 605 20 HIS N N 116.275 0.071 1 209 606 21 LYS H H 8.092 0.016 1 210 606 21 LYS HA H 4.273 0.010 1 211 606 21 LYS C C 178.947 0.000 1 212 606 21 LYS CA C 58.804 0.102 1 213 606 21 LYS N N 119.506 0.126 1 214 607 22 LEU H H 7.994 0.019 1 215 607 22 LEU HA H 3.958 0.019 1 216 607 22 LEU HB2 H 1.996 0.017 2 217 607 22 LEU HB3 H 1.634 0.019 2 218 607 22 LEU HD1 H 0.884 0.020 2 219 607 22 LEU HD2 H 0.814 0.012 2 220 607 22 LEU C C 177.899 0.000 1 221 607 22 LEU CA C 58.826 0.088 1 222 607 22 LEU CB C 42.523 0.072 1 223 607 22 LEU CD1 C 25.743 0.038 2 224 607 22 LEU CD2 C 25.098 0.052 2 225 607 22 LEU N N 121.321 0.070 1 226 608 23 VAL H H 8.036 0.019 1 227 608 23 VAL HA H 3.347 0.012 1 228 608 23 VAL HB H 2.220 0.013 1 229 608 23 VAL HG1 H 0.935 0.023 2 230 608 23 VAL HG2 H 1.027 0.017 2 231 608 23 VAL C C 177.033 0.000 1 232 608 23 VAL CA C 67.943 0.082 1 233 608 23 VAL CB C 31.652 0.045 1 234 608 23 VAL CG1 C 20.956 0.046 2 235 608 23 VAL CG2 C 24.207 0.067 2 236 608 23 VAL N N 118.191 0.056 1 237 609 24 GLN H H 8.108 0.012 1 238 609 24 GLN HA H 3.888 0.013 1 239 609 24 GLN HB2 H 1.982 0.015 1 240 609 24 GLN HB3 H 1.982 0.015 1 241 609 24 GLN HG2 H 2.295 0.010 1 242 609 24 GLN HG3 H 2.295 0.010 1 243 609 24 GLN HE21 H 6.823 0.017 1 244 609 24 GLN HE22 H 7.426 0.016 1 245 609 24 GLN C C 176.992 0.000 1 246 609 24 GLN CA C 58.108 0.131 1 247 609 24 GLN CB C 29.153 0.097 1 248 609 24 GLN CG C 34.367 0.073 1 249 609 24 GLN N N 116.772 0.093 1 250 609 24 GLN NE2 N 111.483 0.129 1 251 610 25 ALA H H 7.756 0.012 1 252 610 25 ALA HA H 4.033 0.021 1 253 610 25 ALA HB H 1.521 0.017 1 254 610 25 ALA C C 178.498 0.000 1 255 610 25 ALA CA C 53.778 0.122 1 256 610 25 ALA CB C 19.392 0.088 1 257 610 25 ALA N N 119.316 0.065 1 258 611 26 ILE H H 7.498 0.009 1 259 611 26 ILE HA H 3.675 0.009 1 260 611 26 ILE HB H 1.895 0.012 1 261 611 26 ILE HG12 H 2.161 0.017 2 262 611 26 ILE HG13 H 2.102 0.006 2 263 611 26 ILE HG2 H 0.896 0.017 1 264 611 26 ILE HD1 H 0.936 0.010 1 265 611 26 ILE C C 174.299 0.000 1 266 611 26 ILE CA C 63.725 0.066 1 267 611 26 ILE CB C 39.306 0.079 1 268 611 26 ILE CG1 C 28.492 0.000 1 269 611 26 ILE CG2 C 18.835 0.063 1 270 611 26 ILE CD1 C 14.122 0.059 1 271 611 26 ILE N N 115.839 0.037 1 272 612 27 PHE H H 8.235 0.013 1 273 612 27 PHE HA H 5.096 0.020 1 274 612 27 PHE HB2 H 3.385 0.018 2 275 612 27 PHE HB3 H 3.388 0.017 2 276 612 27 PHE HD1 H 6.831 0.025 3 277 612 27 PHE HD2 H 6.831 0.025 3 278 612 27 PHE HE1 H 6.813 0.025 3 279 612 27 PHE HE2 H 6.813 0.025 3 280 612 27 PHE C C 171.610 0.000 1 281 612 27 PHE CA C 51.716 0.044 1 282 612 27 PHE CB C 39.682 0.035 1 283 612 27 PHE CD1 C 129.396 0.047 3 284 612 27 PHE CD2 C 129.396 0.047 3 285 612 27 PHE CE1 C 131.289 0.052 3 286 612 27 PHE CE2 C 131.289 0.052 3 287 612 27 PHE N N 116.531 0.060 1 288 613 28 PRO HA H 4.573 0.010 1 289 613 28 PRO HB2 H 1.989 0.019 2 290 613 28 PRO HB3 H 2.426 0.018 2 291 613 28 PRO HG2 H 2.022 0.025 2 292 613 28 PRO HG3 H 2.049 0.021 2 293 613 28 PRO HD2 H 3.732 0.016 2 294 613 28 PRO HD3 H 3.431 0.007 2 295 613 28 PRO C C 178.269 0.000 1 296 613 28 PRO CA C 64.778 0.094 1 297 613 28 PRO CB C 32.444 0.058 1 298 613 28 PRO CD C 50.155 0.041 1 299 614 29 THR H H 8.025 0.016 1 300 614 29 THR HA H 4.470 0.021 1 301 614 29 THR HB H 4.166 0.015 1 302 614 29 THR HG2 H 1.074 0.005 1 303 614 29 THR C C 172.048 0.000 1 304 614 29 THR CA C 58.106 0.000 1 305 614 29 THR CB C 69.549 0.204 1 306 614 29 THR CG2 C 21.487 0.015 1 307 614 29 THR N N 109.561 0.101 1 308 615 30 PRO HA H 3.990 0.013 1 309 615 30 PRO HB2 H 0.869 0.017 2 310 615 30 PRO HB3 H 1.446 0.023 2 311 615 30 PRO HG2 H 1.218 0.004 2 312 615 30 PRO HG3 H 1.654 0.017 2 313 615 30 PRO HD2 H 3.274 0.020 2 314 615 30 PRO HD3 H 3.265 0.017 2 315 615 30 PRO C C 176.462 0.000 1 316 615 30 PRO CA C 62.692 0.111 1 317 615 30 PRO CB C 31.302 0.034 1 318 615 30 PRO CG C 26.728 0.089 1 319 615 30 PRO CD C 49.847 0.041 1 320 616 31 ASP H H 8.145 0.015 1 321 616 31 ASP HA H 4.753 0.016 1 322 616 31 ASP HB2 H 2.805 0.014 2 323 616 31 ASP HB3 H 2.990 0.012 2 324 616 31 ASP C C 174.226 0.000 1 325 616 31 ASP CA C 51.858 0.058 1 326 616 31 ASP CB C 39.930 0.084 1 327 616 31 ASP N N 122.743 0.070 1 328 617 32 PRO HA H 4.110 0.023 1 329 617 32 PRO HB2 H 2.243 0.007 2 330 617 32 PRO HB3 H 2.353 0.021 2 331 617 32 PRO HG2 H 2.129 0.006 2 332 617 32 PRO HG3 H 1.926 0.037 2 333 617 32 PRO HD2 H 3.814 0.024 2 334 617 32 PRO HD3 H 3.855 0.015 2 335 617 32 PRO C C 178.885 0.000 1 336 617 32 PRO CA C 66.015 0.167 1 337 617 32 PRO CB C 31.934 0.083 1 338 617 32 PRO CG C 28.001 0.128 1 339 617 32 PRO CD C 50.613 0.043 1 340 618 33 ALA H H 8.093 0.011 1 341 618 33 ALA HA H 4.083 0.016 1 342 618 33 ALA HB H 1.455 0.010 1 343 618 33 ALA C C 180.518 0.000 1 344 618 33 ALA CA C 54.722 0.103 1 345 618 33 ALA CB C 18.191 0.073 1 346 618 33 ALA N N 118.548 0.088 1 347 619 34 ALA H H 8.039 0.011 1 348 619 34 ALA HA H 4.325 0.010 1 349 619 34 ALA HB H 1.519 0.019 1 350 619 34 ALA C C 179.318 0.000 1 351 619 34 ALA CA C 54.685 0.101 1 352 619 34 ALA CB C 18.655 0.122 1 353 619 34 ALA N N 122.623 0.098 1 354 620 35 LEU H H 7.606 0.014 1 355 620 35 LEU HA H 4.047 0.022 1 356 620 35 LEU HB2 H 1.786 0.012 2 357 620 35 LEU HB3 H 1.517 0.011 2 358 620 35 LEU HG H 1.595 0.012 1 359 620 35 LEU HD1 H 0.833 0.014 2 360 620 35 LEU HD2 H 0.849 0.006 2 361 620 35 LEU C C 178.288 0.000 1 362 620 35 LEU CA C 57.139 0.153 1 363 620 35 LEU CB C 42.147 0.080 1 364 620 35 LEU CG C 27.166 0.081 1 365 620 35 LEU CD1 C 25.254 0.054 2 366 620 35 LEU CD2 C 23.282 0.068 2 367 620 35 LEU N N 114.041 0.105 1 368 621 36 LYS H H 7.272 0.013 1 369 621 36 LYS HA H 4.337 0.013 1 370 621 36 LYS HB2 H 1.780 0.010 2 371 621 36 LYS HB3 H 1.974 0.006 2 372 621 36 LYS HG2 H 1.504 0.008 1 373 621 36 LYS HG3 H 1.504 0.008 1 374 621 36 LYS C C 175.867 0.000 1 375 621 36 LYS CA C 55.453 0.110 1 376 621 36 LYS CB C 32.881 0.094 1 377 621 36 LYS CG C 24.835 0.061 1 378 621 36 LYS CD C 29.004 0.000 1 379 621 36 LYS CE C 42.002 0.000 1 380 621 36 LYS N N 115.255 0.072 1 381 622 37 ASP H H 7.454 0.017 1 382 622 37 ASP HA H 4.493 0.011 1 383 622 37 ASP HB2 H 3.033 0.015 2 384 622 37 ASP HB3 H 2.854 0.016 2 385 622 37 ASP C C 178.117 0.000 1 386 622 37 ASP CA C 53.884 0.068 1 387 622 37 ASP CB C 43.987 0.158 1 388 622 37 ASP N N 123.382 0.066 1 389 623 38 ARG H H 9.107 0.011 1 390 623 38 ARG HA H 4.087 0.007 1 391 623 38 ARG HB2 H 1.851 0.006 2 392 623 38 ARG HB3 H 1.862 0.017 2 393 623 38 ARG HG2 H 1.659 0.004 2 394 623 38 ARG HG3 H 1.722 0.004 2 395 623 38 ARG C C 178.321 0.000 1 396 623 38 ARG CA C 58.789 0.063 1 397 623 38 ARG CB C 29.511 0.119 1 398 623 38 ARG CG C 26.876 0.072 1 399 623 38 ARG CD C 42.932 0.000 1 400 623 38 ARG N N 130.356 0.046 1 401 624 39 ARG H H 9.582 0.016 1 402 624 39 ARG HA H 3.834 0.012 1 403 624 39 ARG HD2 H 2.832 0.003 2 404 624 39 ARG HD3 H 3.191 0.014 2 405 624 39 ARG C C 178.521 0.000 1 406 624 39 ARG CA C 58.679 0.098 1 407 624 39 ARG CB C 28.099 0.013 1 408 624 39 ARG CD C 43.715 0.145 1 409 624 39 ARG N N 119.125 0.053 1 410 625 40 MET H H 7.953 0.018 1 411 625 40 MET HA H 4.527 0.018 1 412 625 40 MET HB2 H 2.382 0.019 2 413 625 40 MET HB3 H 2.390 0.024 2 414 625 40 MET HG2 H 2.686 0.001 2 415 625 40 MET HG3 H 2.687 0.001 2 416 625 40 MET HE H 1.917 0.004 1 417 625 40 MET C C 178.749 0.000 1 418 625 40 MET CA C 56.796 0.052 1 419 625 40 MET CB C 30.890 0.050 1 420 625 40 MET CE C 17.392 0.018 1 421 625 40 MET N N 120.202 0.067 1 422 626 41 GLU H H 7.431 0.018 1 423 626 41 GLU HA H 4.060 0.011 1 424 626 41 GLU HB2 H 2.115 0.010 2 425 626 41 GLU HB3 H 2.180 0.003 2 426 626 41 GLU C C 179.640 0.000 1 427 626 41 GLU CA C 58.980 0.128 1 428 626 41 GLU CB C 28.532 0.068 1 429 626 41 GLU N N 117.897 0.127 1 430 627 42 ASN H H 7.442 0.015 1 431 627 42 ASN HA H 4.489 0.013 1 432 627 42 ASN HB2 H 2.811 0.006 2 433 627 42 ASN HB3 H 2.818 0.011 2 434 627 42 ASN HD21 H 7.784 0.010 1 435 627 42 ASN HD22 H 6.839 0.009 1 436 627 42 ASN C C 177.540 0.000 1 437 627 42 ASN CA C 55.798 0.048 1 438 627 42 ASN CB C 37.504 0.056 1 439 627 42 ASN N N 117.950 0.097 1 440 627 42 ASN ND2 N 112.042 0.107 1 441 628 43 LEU H H 7.873 0.015 1 442 628 43 LEU HA H 4.189 0.015 1 443 628 43 LEU HB2 H 2.473 0.018 2 444 628 43 LEU HB3 H 1.817 0.015 2 445 628 43 LEU HG H 1.818 0.018 1 446 628 43 LEU HD1 H 1.201 0.019 2 447 628 43 LEU HD2 H 1.207 0.013 2 448 628 43 LEU C C 177.838 0.000 1 449 628 43 LEU CA C 59.342 0.099 1 450 628 43 LEU CB C 41.701 0.062 1 451 628 43 LEU CG C 28.772 0.080 1 452 628 43 LEU CD1 C 26.420 0.157 2 453 628 43 LEU CD2 C 26.555 0.093 2 454 628 43 LEU N N 124.396 0.048 1 455 629 44 VAL H H 8.246 0.009 1 456 629 44 VAL HA H 3.483 0.019 1 457 629 44 VAL HB H 2.118 0.017 1 458 629 44 VAL HG1 H 0.918 0.021 2 459 629 44 VAL HG2 H 1.127 0.008 2 460 629 44 VAL C C 177.552 0.000 1 461 629 44 VAL CA C 67.225 0.099 1 462 629 44 VAL CB C 31.687 0.062 1 463 629 44 VAL CG1 C 21.184 0.079 2 464 629 44 VAL CG2 C 22.716 0.030 2 465 629 44 VAL N N 120.503 0.056 1 466 630 45 ALA H H 8.159 0.007 1 467 630 45 ALA HA H 4.032 0.010 1 468 630 45 ALA HB H 1.542 0.017 1 469 630 45 ALA C C 180.849 0.000 1 470 630 45 ALA CA C 55.414 0.128 1 471 630 45 ALA CB C 18.092 0.081 1 472 630 45 ALA N N 120.687 0.077 1 473 631 46 TYR H H 8.102 0.013 1 474 631 46 TYR HA H 4.239 0.019 1 475 631 46 TYR HB2 H 3.362 0.024 2 476 631 46 TYR HB3 H 3.238 0.013 2 477 631 46 TYR HD1 H 6.988 0.017 3 478 631 46 TYR HD2 H 6.988 0.017 3 479 631 46 TYR HE1 H 6.613 0.016 3 480 631 46 TYR HE2 H 6.613 0.016 3 481 631 46 TYR C C 177.591 0.000 1 482 631 46 TYR CA C 61.311 0.094 1 483 631 46 TYR CB C 38.219 0.072 1 484 631 46 TYR CD1 C 132.511 0.050 3 485 631 46 TYR CD2 C 132.511 0.050 3 486 631 46 TYR CE1 C 118.406 0.062 3 487 631 46 TYR CE2 C 118.406 0.062 3 488 631 46 TYR N N 121.083 0.094 1 489 632 47 ALA H H 8.292 0.014 1 490 632 47 ALA HA H 3.682 0.015 1 491 632 47 ALA HB H 1.543 0.018 1 492 632 47 ALA C C 179.014 0.000 1 493 632 47 ALA CA C 55.342 0.078 1 494 632 47 ALA CB C 19.824 0.052 1 495 632 47 ALA N N 122.444 0.048 1 496 633 48 LYS H H 8.548 0.016 1 497 633 48 LYS HA H 4.010 0.021 1 498 633 48 LYS HB2 H 1.862 0.013 2 499 633 48 LYS HB3 H 2.009 0.019 2 500 633 48 LYS HG2 H 1.367 0.003 1 501 633 48 LYS HG3 H 1.367 0.003 1 502 633 48 LYS HD2 H 1.635 0.028 1 503 633 48 LYS HD3 H 1.635 0.028 1 504 633 48 LYS HE2 H 2.839 0.021 2 505 633 48 LYS HE3 H 2.907 0.015 2 506 633 48 LYS C C 180.004 0.000 1 507 633 48 LYS CA C 59.704 0.146 1 508 633 48 LYS CB C 32.667 0.243 1 509 633 48 LYS CG C 26.855 0.037 1 510 633 48 LYS CD C 29.828 0.044 1 511 633 48 LYS CE C 42.006 0.107 1 512 633 48 LYS N N 115.912 0.053 1 513 634 49 LYS H H 7.943 0.007 1 514 634 49 LYS HA H 4.012 0.003 1 515 634 49 LYS C C 178.603 0.000 1 516 634 49 LYS CA C 59.102 0.071 1 517 634 49 LYS CB C 31.789 0.083 1 518 634 49 LYS CG C 24.702 0.000 1 519 634 49 LYS CD C 29.019 0.000 1 520 634 49 LYS CE C 42.314 0.000 1 521 634 49 LYS N N 123.870 0.082 1 522 635 50 VAL H H 8.165 0.013 1 523 635 50 VAL HA H 3.676 0.016 1 524 635 50 VAL HB H 1.879 0.016 1 525 635 50 VAL HG1 H 0.798 0.012 2 526 635 50 VAL HG2 H 0.525 0.012 2 527 635 50 VAL C C 178.574 0.000 1 528 635 50 VAL CA C 66.100 0.082 1 529 635 50 VAL CB C 31.611 0.179 1 530 635 50 VAL CG1 C 22.149 0.109 2 531 635 50 VAL CG2 C 22.063 0.041 2 532 635 50 VAL N N 119.215 0.053 1 533 636 51 GLU H H 8.331 0.016 1 534 636 51 GLU HA H 3.862 0.006 1 535 636 51 GLU HB2 H 1.573 0.000 2 536 636 51 GLU HB3 H 1.576 0.001 2 537 636 51 GLU HG2 H 2.315 0.000 2 538 636 51 GLU HG3 H 2.322 0.011 2 539 636 51 GLU C C 178.666 0.000 1 540 636 51 GLU CA C 61.689 0.104 1 541 636 51 GLU CB C 28.719 0.125 1 542 636 51 GLU CG C 35.411 0.086 1 543 636 51 GLU N N 120.094 0.054 1 544 637 52 GLY H H 8.145 0.015 1 545 637 52 GLY HA2 H 3.597 0.016 2 546 637 52 GLY HA3 H 3.880 0.014 2 547 637 52 GLY C C 176.614 0.000 1 548 637 52 GLY CA C 47.337 0.140 1 549 637 52 GLY N N 106.839 0.080 1 550 638 53 ASP H H 8.338 0.015 1 551 638 53 ASP HA H 4.543 0.011 1 552 638 53 ASP HB2 H 2.747 0.015 2 553 638 53 ASP HB3 H 2.954 0.012 2 554 638 53 ASP C C 180.109 0.005 1 555 638 53 ASP CA C 56.894 0.069 1 556 638 53 ASP CB C 40.088 0.124 1 557 638 53 ASP N N 122.731 0.060 1 558 639 54 MET H H 8.193 0.006 1 559 639 54 MET HA H 4.389 0.022 1 560 639 54 MET HB2 H 2.469 0.010 2 561 639 54 MET HB3 H 2.143 0.021 2 562 639 54 MET HG2 H 2.724 0.017 2 563 639 54 MET HG3 H 2.892 0.020 2 564 639 54 MET HE H 1.998 0.014 1 565 639 54 MET C C 177.737 0.000 1 566 639 54 MET CA C 58.675 0.069 1 567 639 54 MET CB C 32.530 0.000 1 568 639 54 MET CG C 33.093 0.057 1 569 639 54 MET CE C 19.350 0.020 1 570 639 54 MET N N 121.055 0.035 1 571 640 55 TYR H H 9.328 0.012 1 572 640 55 TYR HA H 4.298 0.017 1 573 640 55 TYR HB2 H 3.538 0.012 2 574 640 55 TYR HB3 H 3.087 0.022 2 575 640 55 TYR HD1 H 6.512 0.013 3 576 640 55 TYR HD2 H 6.512 0.013 3 577 640 55 TYR HE1 H 5.957 0.011 3 578 640 55 TYR HE2 H 5.957 0.011 3 579 640 55 TYR C C 178.311 0.000 1 580 640 55 TYR CA C 61.907 0.094 1 581 640 55 TYR CB C 38.950 0.075 1 582 640 55 TYR CD1 C 132.599 0.060 3 583 640 55 TYR CD2 C 132.599 0.060 3 584 640 55 TYR CE1 C 117.039 0.063 3 585 640 55 TYR CE2 C 117.039 0.063 3 586 640 55 TYR N N 121.235 0.080 1 587 641 56 GLU H H 8.079 0.011 1 588 641 56 GLU HA H 4.366 0.016 1 589 641 56 GLU HB2 H 2.150 0.013 2 590 641 56 GLU HB3 H 2.239 0.003 2 591 641 56 GLU HG2 H 2.568 0.012 2 592 641 56 GLU HG3 H 2.636 0.011 2 593 641 56 GLU C C 178.006 0.000 1 594 641 56 GLU CA C 57.446 0.026 1 595 641 56 GLU CB C 29.702 0.027 1 596 641 56 GLU CG C 35.237 0.058 1 597 641 56 GLU N N 115.098 0.081 1 598 642 57 SER H H 7.968 0.005 1 599 642 57 SER HA H 4.394 0.008 1 600 642 57 SER HB2 H 3.923 0.011 1 601 642 57 SER HB3 H 3.923 0.011 1 602 642 57 SER C C 175.251 0.000 1 603 642 57 SER CA C 60.175 0.023 1 604 642 57 SER CB C 64.388 0.182 1 605 642 57 SER N N 112.869 0.067 1 606 643 58 ALA H H 8.096 0.017 1 607 643 58 ALA HA H 4.227 0.023 1 608 643 58 ALA HB H 1.584 0.019 1 609 643 58 ALA C C 177.897 0.000 1 610 643 58 ALA CA C 52.599 0.082 1 611 643 58 ALA CB C 19.692 0.061 1 612 643 58 ALA N N 123.763 0.106 1 613 644 59 ASN H H 9.102 0.013 1 614 644 59 ASN HA H 5.110 0.014 1 615 644 59 ASN HB2 H 2.748 0.012 2 616 644 59 ASN HB3 H 2.932 0.023 2 617 644 59 ASN HD21 H 8.013 0.020 1 618 644 59 ASN HD22 H 7.003 0.009 1 619 644 59 ASN C C 173.978 0.000 1 620 644 59 ASN CA C 53.354 0.082 1 621 644 59 ASN CB C 40.219 0.084 1 622 644 59 ASN N N 117.176 0.090 1 623 644 59 ASN ND2 N 115.923 0.112 1 624 645 60 SER H H 6.865 0.012 1 625 645 60 SER HA H 3.632 0.016 1 626 645 60 SER HB2 H 3.888 0.010 1 627 645 60 SER HB3 H 3.888 0.010 1 628 645 60 SER C C 171.965 0.000 1 629 645 60 SER CA C 56.522 0.076 1 630 645 60 SER CB C 64.968 0.172 1 631 645 60 SER N N 111.225 0.082 1 632 646 61 ARG H H 8.685 0.012 1 633 646 61 ARG HA H 3.186 0.013 1 634 646 61 ARG HB2 H 1.901 0.016 2 635 646 61 ARG HB3 H 1.864 0.012 2 636 646 61 ARG HG2 H 1.665 0.011 2 637 646 61 ARG HG3 H 1.560 0.015 2 638 646 61 ARG HD2 H 3.364 0.020 2 639 646 61 ARG HD3 H 3.230 0.024 2 640 646 61 ARG C C 177.709 0.000 1 641 646 61 ARG CA C 59.031 0.087 1 642 646 61 ARG CB C 30.253 0.122 1 643 646 61 ARG CG C 27.214 0.082 1 644 646 61 ARG CD C 43.838 0.041 1 645 646 61 ARG N N 121.944 0.074 1 646 647 62 ASP H H 8.119 0.008 1 647 647 62 ASP HA H 4.295 0.015 1 648 647 62 ASP HB2 H 2.479 0.012 1 649 647 62 ASP HB3 H 2.479 0.012 1 650 647 62 ASP C C 178.860 0.000 1 651 647 62 ASP CA C 57.125 0.060 1 652 647 62 ASP CB C 40.289 0.082 1 653 647 62 ASP N N 116.817 0.048 1 654 648 63 GLU H H 7.799 0.011 1 655 648 63 GLU HA H 3.990 0.022 1 656 648 63 GLU HB2 H 1.891 0.023 1 657 648 63 GLU HB3 H 1.891 0.023 1 658 648 63 GLU HG2 H 2.353 0.006 2 659 648 63 GLU HG3 H 2.214 0.021 2 660 648 63 GLU C C 177.064 0.000 1 661 648 63 GLU CA C 59.262 0.067 1 662 648 63 GLU CB C 30.138 0.180 1 663 648 63 GLU CG C 36.447 0.078 1 664 648 63 GLU N N 121.231 0.083 1 665 649 64 TYR H H 7.338 0.012 1 666 649 64 TYR HA H 3.999 0.009 1 667 649 64 TYR HB2 H 2.894 0.015 2 668 649 64 TYR HB3 H 2.645 0.011 2 669 649 64 TYR HD1 H 6.821 0.015 3 670 649 64 TYR HD2 H 6.821 0.015 3 671 649 64 TYR HE1 H 6.832 0.020 3 672 649 64 TYR HE2 H 6.832 0.020 3 673 649 64 TYR C C 176.140 0.000 1 674 649 64 TYR CA C 60.669 0.161 1 675 649 64 TYR CB C 38.957 0.129 1 676 649 64 TYR CD1 C 133.188 0.063 3 677 649 64 TYR CD2 C 133.188 0.063 3 678 649 64 TYR CE1 C 118.222 0.080 3 679 649 64 TYR CE2 C 118.222 0.080 3 680 649 64 TYR N N 122.045 0.033 1 681 650 65 TYR H H 8.072 0.013 1 682 650 65 TYR HA H 3.999 0.009 1 683 650 65 TYR HB2 H 3.072 0.024 2 684 650 65 TYR HB3 H 3.005 0.016 2 685 650 65 TYR HD1 H 7.092 0.011 3 686 650 65 TYR HD2 H 7.092 0.011 3 687 650 65 TYR HE1 H 6.829 0.011 3 688 650 65 TYR HE2 H 6.829 0.011 3 689 650 65 TYR C C 179.058 0.000 1 690 650 65 TYR CA C 60.493 0.092 1 691 650 65 TYR CB C 37.642 0.102 1 692 650 65 TYR CD1 C 132.118 0.036 3 693 650 65 TYR CD2 C 132.118 0.036 3 694 650 65 TYR CE1 C 118.105 0.071 3 695 650 65 TYR CE2 C 118.105 0.071 3 696 650 65 TYR N N 115.581 0.110 1 697 651 66 HIS H H 8.311 0.013 1 698 651 66 HIS HA H 4.313 0.018 1 699 651 66 HIS HB2 H 3.341 0.000 2 700 651 66 HIS HB3 H 3.364 0.012 2 701 651 66 HIS HD2 H 7.220 0.001 1 702 651 66 HIS CA C 59.303 0.068 1 703 651 66 HIS CB C 28.256 0.118 1 704 651 66 HIS CD2 C 120.040 0.052 1 705 651 66 HIS N N 118.435 0.105 1 706 652 67 LEU H H 9.141 0.014 1 707 652 67 LEU HA H 3.993 0.011 1 708 652 67 LEU HB2 H 2.072 0.020 2 709 652 67 LEU HB3 H 2.043 0.000 2 710 652 67 LEU HG H 1.646 0.017 1 711 652 67 LEU HD1 H 1.000 0.021 2 712 652 67 LEU HD2 H 0.956 0.012 2 713 652 67 LEU C C 180.822 0.001 1 714 652 67 LEU CA C 57.893 0.127 1 715 652 67 LEU CB C 42.037 0.070 1 716 652 67 LEU CD1 C 26.027 0.044 2 717 652 67 LEU CD2 C 22.199 0.047 2 718 652 67 LEU N N 121.135 0.071 1 719 653 68 LEU H H 7.769 0.015 1 720 653 68 LEU HA H 3.833 0.010 1 721 653 68 LEU HB2 H 1.336 0.013 2 722 653 68 LEU HB3 H 1.720 0.018 2 723 653 68 LEU HG H 1.593 0.028 1 724 653 68 LEU HD1 H 0.540 0.012 2 725 653 68 LEU HD2 H 0.753 0.011 2 726 653 68 LEU C C 178.085 0.001 1 727 653 68 LEU CA C 58.338 0.236 1 728 653 68 LEU CB C 41.886 0.068 1 729 653 68 LEU CG C 27.210 0.040 1 730 653 68 LEU CD1 C 25.809 0.042 2 731 653 68 LEU CD2 C 24.926 0.048 2 732 653 68 LEU N N 120.947 0.030 1 733 654 69 ALA H H 8.111 0.014 1 734 654 69 ALA HA H 3.884 0.024 1 735 654 69 ALA HB H 1.450 0.023 1 736 654 69 ALA C C 180.274 0.000 1 737 654 69 ALA CA C 55.356 0.086 1 738 654 69 ALA CB C 18.190 0.080 1 739 654 69 ALA N N 120.863 0.065 1 740 655 70 GLU H H 8.363 0.010 1 741 655 70 GLU HA H 4.018 0.024 1 742 655 70 GLU HB2 H 2.064 0.003 2 743 655 70 GLU HB3 H 2.007 0.017 2 744 655 70 GLU HG2 H 2.303 0.010 2 745 655 70 GLU HG3 H 2.186 0.009 2 746 655 70 GLU C C 178.311 0.000 1 747 655 70 GLU CA C 59.079 0.123 1 748 655 70 GLU CB C 29.414 0.123 1 749 655 70 GLU CG C 35.832 0.103 1 750 655 70 GLU N N 118.047 0.101 1 751 656 71 LYS H H 7.852 0.010 1 752 656 71 LYS HA H 4.050 0.017 1 753 656 71 LYS C C 178.388 0.000 1 754 656 71 LYS CA C 58.129 0.116 1 755 656 71 LYS CB C 31.410 0.050 1 756 656 71 LYS N N 120.122 0.073 1 757 657 72 ILE H H 8.199 0.008 1 758 657 72 ILE HA H 3.391 0.013 1 759 657 72 ILE HB H 1.894 0.020 1 760 657 72 ILE HG2 H 0.808 0.012 1 761 657 72 ILE HD1 H 0.722 0.005 1 762 657 72 ILE C C 177.061 0.000 1 763 657 72 ILE CA C 66.526 0.068 1 764 657 72 ILE CB C 37.900 0.054 1 765 657 72 ILE CG1 C 31.101 0.000 1 766 657 72 ILE CG2 C 17.139 0.053 1 767 657 72 ILE CD1 C 13.396 0.028 1 768 657 72 ILE N N 118.294 0.041 1 769 658 73 TYR H H 8.066 0.013 1 770 658 73 TYR HA H 4.303 0.012 1 771 658 73 TYR HB2 H 3.145 0.005 2 772 658 73 TYR HB3 H 3.154 0.024 2 773 658 73 TYR HD1 H 7.103 0.007 3 774 658 73 TYR HD2 H 7.103 0.007 3 775 658 73 TYR HE1 H 6.798 0.015 3 776 658 73 TYR HE2 H 6.798 0.015 3 777 658 73 TYR C C 177.869 0.000 1 778 658 73 TYR CA C 60.869 0.153 1 779 658 73 TYR CB C 38.205 0.022 1 780 658 73 TYR CD1 C 133.322 0.059 3 781 658 73 TYR CD2 C 133.322 0.059 3 782 658 73 TYR CE1 C 118.083 0.051 3 783 658 73 TYR CE2 C 118.083 0.051 3 784 658 73 TYR N N 119.430 0.132 1 785 659 74 LYS H H 8.309 0.009 1 786 659 74 LYS HA H 3.814 0.009 1 787 659 74 LYS HD2 H 1.731 0.018 2 788 659 74 LYS HD3 H 1.930 0.023 2 789 659 74 LYS HE2 H 2.902 0.000 2 790 659 74 LYS HE3 H 2.982 0.050 2 791 659 74 LYS C C 180.019 0.000 1 792 659 74 LYS CA C 59.860 0.093 1 793 659 74 LYS CB C 32.691 0.000 1 794 659 74 LYS CD C 29.480 0.100 1 795 659 74 LYS N N 118.321 0.059 1 796 660 75 ILE H H 8.546 0.018 1 797 660 75 ILE HA H 3.586 0.017 1 798 660 75 ILE HB H 1.954 0.016 1 799 660 75 ILE HG12 H 1.486 0.000 1 800 660 75 ILE HG13 H 1.486 0.000 1 801 660 75 ILE HG2 H 0.891 0.023 1 802 660 75 ILE HD1 H 0.917 0.017 1 803 660 75 ILE C C 177.404 0.000 1 804 660 75 ILE CA C 66.076 0.052 1 805 660 75 ILE CB C 38.384 0.021 1 806 660 75 ILE CG2 C 18.011 0.062 1 807 660 75 ILE CD1 C 14.240 0.053 1 808 660 75 ILE N N 121.103 0.101 1 809 661 76 GLN H H 8.554 0.014 1 810 661 76 GLN HA H 3.931 0.014 1 811 661 76 GLN HB2 H 2.315 0.014 2 812 661 76 GLN HB3 H 1.960 0.013 2 813 661 76 GLN HG2 H 2.691 0.014 2 814 661 76 GLN HG3 H 2.310 0.016 2 815 661 76 GLN HE21 H 7.333 0.020 1 816 661 76 GLN HE22 H 6.689 0.017 1 817 661 76 GLN C C 179.682 0.000 1 818 661 76 GLN CA C 59.868 0.085 1 819 661 76 GLN CB C 28.061 0.074 1 820 661 76 GLN CG C 34.776 0.048 1 821 661 76 GLN N N 118.093 0.076 1 822 661 76 GLN NE2 N 110.241 0.156 1 823 662 77 LYS H H 8.110 0.009 1 824 662 77 LYS HA H 3.961 0.024 1 825 662 77 LYS C C 178.745 0.000 1 826 662 77 LYS CA C 58.521 0.071 1 827 662 77 LYS CB C 31.622 0.076 1 828 662 77 LYS CG C 24.010 0.000 1 829 662 77 LYS CD C 28.411 0.000 1 830 662 77 LYS CE C 41.831 0.000 1 831 662 77 LYS N N 119.532 0.034 1 832 663 78 GLU H H 8.011 0.022 1 833 663 78 GLU HA H 4.021 0.020 1 834 663 78 GLU HB2 H 2.141 0.019 2 835 663 78 GLU HB3 H 2.389 0.011 2 836 663 78 GLU C C 179.429 0.000 1 837 663 78 GLU CA C 59.493 0.142 1 838 663 78 GLU CB C 29.164 0.066 1 839 663 78 GLU CG C 35.709 0.096 1 840 663 78 GLU N N 121.313 0.069 1 841 664 79 LEU H H 8.342 0.008 1 842 664 79 LEU HA H 3.918 0.013 1 843 664 79 LEU HB2 H 1.417 0.009 2 844 664 79 LEU HB3 H 1.942 0.009 2 845 664 79 LEU HG H 1.751 0.020 1 846 664 79 LEU HD1 H 0.966 0.009 2 847 664 79 LEU HD2 H 0.782 0.010 2 848 664 79 LEU C C 178.785 0.000 1 849 664 79 LEU CA C 58.174 0.079 1 850 664 79 LEU CB C 41.905 0.069 1 851 664 79 LEU CG C 26.767 0.000 1 852 664 79 LEU CD1 C 26.821 0.057 2 853 664 79 LEU CD2 C 23.801 0.044 2 854 664 79 LEU N N 119.460 0.108 1 855 665 80 GLU H H 8.018 0.019 1 856 665 80 GLU HA H 3.973 0.004 1 857 665 80 GLU C C 179.161 0.000 1 858 665 80 GLU CA C 58.815 0.000 1 859 665 80 GLU CB C 29.133 0.038 1 860 665 80 GLU CG C 35.296 0.000 1 861 665 80 GLU N N 118.822 0.097 1 862 666 81 GLU H H 8.014 0.017 1 863 666 81 GLU HA H 3.972 0.008 1 864 666 81 GLU C C 179.536 0.000 1 865 666 81 GLU CA C 58.910 0.115 1 866 666 81 GLU CB C 28.881 0.000 1 867 666 81 GLU N N 118.722 0.110 1 868 667 82 LYS H H 8.056 0.005 1 869 667 82 LYS HA H 4.141 0.010 1 870 667 82 LYS HG2 H 1.631 0.017 1 871 667 82 LYS HG3 H 1.631 0.017 1 872 667 82 LYS HE2 H 2.931 0.002 1 873 667 82 LYS HE3 H 2.931 0.002 1 874 667 82 LYS C C 179.425 0.000 1 875 667 82 LYS CA C 57.383 0.098 1 876 667 82 LYS CB C 32.005 0.000 1 877 667 82 LYS CG C 25.043 0.061 1 878 667 82 LYS CD C 28.121 0.000 1 879 667 82 LYS CE C 42.129 0.000 1 880 667 82 LYS N N 119.177 0.040 1 881 668 83 ARG H H 8.218 0.008 1 882 668 83 ARG HA H 3.959 0.002 1 883 668 83 ARG C C 178.260 0.000 1 884 668 83 ARG CA C 58.964 0.060 1 885 668 83 ARG CB C 30.211 0.064 1 886 668 83 ARG N N 119.491 0.081 1 887 669 84 ARG H H 7.793 0.012 1 888 669 84 ARG HA H 4.170 0.019 1 889 669 84 ARG HB2 H 1.888 0.017 1 890 669 84 ARG HB3 H 1.888 0.017 1 891 669 84 ARG C C 177.325 0.000 1 892 669 84 ARG CA C 57.551 0.062 1 893 669 84 ARG CB C 30.109 0.021 1 894 669 84 ARG CG C 27.317 0.000 1 895 669 84 ARG CD C 43.377 0.000 1 896 669 84 ARG N N 117.972 0.107 1 897 670 85 SER H H 7.794 0.008 1 898 670 85 SER HA H 4.410 0.013 1 899 670 85 SER HB2 H 3.942 0.004 1 900 670 85 SER HB3 H 3.942 0.004 1 901 670 85 SER C C 174.266 0.000 1 902 670 85 SER CA C 58.946 0.079 1 903 670 85 SER CB C 63.814 0.249 1 904 670 85 SER N N 114.336 0.076 1 905 671 86 ARG H H 7.740 0.008 1 906 671 86 ARG HA H 4.347 0.013 1 907 671 86 ARG HB2 H 1.742 0.007 1 908 671 86 ARG HB3 H 1.742 0.007 1 909 671 86 ARG HD2 H 3.170 0.013 1 910 671 86 ARG HD3 H 3.170 0.013 1 911 671 86 ARG C C 175.272 0.000 1 912 671 86 ARG CA C 56.121 0.063 1 913 671 86 ARG CB C 30.507 0.065 1 914 671 86 ARG CG C 26.772 0.000 1 915 671 86 ARG CD C 43.442 0.058 1 916 671 86 ARG N N 122.062 0.077 1 917 672 87 LEU H H 7.699 0.012 1 918 672 87 LEU HA H 4.179 0.018 1 919 672 87 LEU HB2 H 1.601 0.020 2 920 672 87 LEU HB3 H 1.593 0.015 2 921 672 87 LEU HD1 H 0.891 0.017 2 922 672 87 LEU HD2 H 0.852 0.004 2 923 672 87 LEU C C 182.273 0.000 1 924 672 87 LEU CA C 56.357 0.094 1 925 672 87 LEU CB C 43.244 0.058 1 926 672 87 LEU CD1 C 25.309 0.035 2 927 672 87 LEU CD2 C 23.357 0.074 2 928 672 87 LEU N N 127.973 0.091 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HN(CO)CA' '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, 2' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 840 1 ASP HA H 4.545 0.023 1 2 840 1 ASP HB2 H 2.693 0.004 2 3 840 1 ASP HB3 H 2.676 0.020 2 4 840 1 ASP H H 8.150 0.005 1 5 840 1 ASP C C 175.967 0.004 1 6 840 1 ASP CA C 52.225 0.003 1 7 840 1 ASP CB C 41.236 0.019 1 8 840 1 ASP N N 121.043 0.029 1 9 841 2 ALA H H 8.242 0.009 1 10 841 2 ALA HA H 4.588 0.000 1 11 841 2 ALA HB H 1.408 0.005 1 12 841 2 ALA C C 178.153 0.004 1 13 841 2 ALA CA C 50.805 0.010 1 14 841 2 ALA CB C 19.284 0.009 1 15 841 2 ALA N N 124.425 0.027 1 16 842 3 GLY H H 8.379 0.002 1 17 842 3 GLY HA2 H 3.923 0.001 1 18 842 3 GLY HA3 H 3.923 0.001 1 19 842 3 GLY C C 173.892 0.000 1 20 842 3 GLY CA C 43.189 0.001 1 21 842 3 GLY N N 107.424 0.019 1 22 843 4 ASN H H 8.152 0.006 1 23 843 4 ASN HA H 4.754 0.008 1 24 843 4 ASN HB2 H 2.665 0.011 2 25 843 4 ASN HB3 H 2.848 0.002 2 26 843 4 ASN HD21 H 6.938 0.009 1 27 843 4 ASN HD22 H 7.596 0.006 1 28 843 4 ASN C C 175.362 0.005 1 29 843 4 ASN CA C 51.024 0.003 1 30 843 4 ASN CB C 39.275 0.005 1 31 843 4 ASN N N 118.674 0.010 1 32 843 4 ASN ND2 N 112.944 0.029 1 33 844 5 ILE H H 9.623 0.007 1 34 844 5 ILE HA H 4.050 0.007 1 35 844 5 ILE HB H 1.928 0.017 1 36 844 5 ILE HG12 H 1.175 0.003 2 37 844 5 ILE HG13 H 1.474 0.010 2 38 844 5 ILE HG2 H 0.855 0.009 1 39 844 5 ILE HD1 H 0.835 0.010 1 40 844 5 ILE C C 176.869 0.000 1 41 844 5 ILE CA C 60.498 0.043 1 42 844 5 ILE CB C 38.494 0.006 1 43 844 5 ILE CG1 C 27.672 0.028 1 44 844 5 ILE CG2 C 18.049 0.041 1 45 844 5 ILE CD1 C 13.548 0.042 1 46 844 5 ILE N N 123.402 0.063 1 47 845 6 LEU H H 8.858 0.005 1 48 845 6 LEU HA H 4.411 0.002 1 49 845 6 LEU HB2 H 1.554 0.012 1 50 845 6 LEU HB3 H 1.554 0.012 1 51 845 6 LEU HG H 1.254 0.023 1 52 845 6 LEU HD1 H 0.772 0.011 1 53 845 6 LEU HD2 H 0.772 0.011 1 54 845 6 LEU C C 174.427 0.000 1 55 845 6 LEU CA C 50.279 0.000 1 56 845 6 LEU CB C 43.207 0.035 1 57 845 6 LEU CD1 C 24.802 0.010 1 58 845 6 LEU CD2 C 24.802 0.010 1 59 845 6 LEU N N 123.673 0.034 1 60 846 7 PRO C C 178.181 0.000 1 61 846 7 PRO CA C 60.601 0.026 1 62 847 8 SER H H 8.916 0.002 1 63 847 8 SER HA H 4.402 0.011 1 64 847 8 SER HB2 H 3.927 0.009 1 65 847 8 SER HB3 H 3.927 0.009 1 66 847 8 SER C C 175.627 0.000 1 67 847 8 SER CA C 60.038 0.007 1 68 847 8 SER N N 120.069 0.040 1 69 848 9 ASP H H 8.911 0.007 1 70 848 9 ASP HA H 4.388 0.007 1 71 848 9 ASP HB2 H 2.564 0.014 2 72 848 9 ASP HB3 H 2.682 0.004 2 73 848 9 ASP C C 178.955 0.003 1 74 848 9 ASP CA C 54.393 0.013 1 75 848 9 ASP CB C 39.371 0.007 1 76 848 9 ASP N N 119.269 0.028 1 77 849 10 ILE H H 7.175 0.007 1 78 849 10 ILE HA H 3.874 0.020 1 79 849 10 ILE HB H 1.716 0.009 1 80 849 10 ILE HG12 H 1.058 0.028 2 81 849 10 ILE HG13 H 1.490 0.016 2 82 849 10 ILE HG2 H 0.851 0.023 1 83 849 10 ILE HD1 H 0.645 0.007 1 84 849 10 ILE C C 177.044 0.052 1 85 849 10 ILE CA C 61.864 0.021 1 86 849 10 ILE CB C 37.528 0.009 1 87 849 10 ILE CG2 C 18.335 0.059 1 88 849 10 ILE CD1 C 12.791 0.020 1 89 849 10 ILE N N 121.423 0.024 1 90 850 11 MET H H 8.089 0.011 1 91 850 11 MET HA H 3.909 0.012 1 92 850 11 MET HB2 H 2.088 0.008 2 93 850 11 MET HB3 H 1.912 0.002 2 94 850 11 MET HG2 H 2.415 0.023 1 95 850 11 MET HG3 H 2.415 0.023 1 96 850 11 MET HE H 1.988 0.001 1 97 850 11 MET C C 176.975 0.000 1 98 850 11 MET CA C 57.090 0.018 1 99 850 11 MET CB C 32.221 0.052 1 100 850 11 MET CE C 17.624 0.014 1 101 850 11 MET N N 119.407 0.037 1 102 851 12 ASP H H 8.229 0.007 1 103 851 12 ASP HA H 4.289 0.005 1 104 851 12 ASP HB2 H 2.599 0.014 2 105 851 12 ASP HB3 H 2.712 0.021 2 106 851 12 ASP C C 177.653 0.000 1 107 851 12 ASP CA C 55.440 0.005 1 108 851 12 ASP CB C 41.255 0.016 1 109 851 12 ASP N N 116.671 0.033 1 110 852 13 PHE H H 7.290 0.011 1 111 852 13 PHE HA H 4.320 0.021 1 112 852 13 PHE HB2 H 3.243 0.017 1 113 852 13 PHE HB3 H 3.243 0.017 1 114 852 13 PHE HD1 H 7.072 0.022 3 115 852 13 PHE HD2 H 7.072 0.022 3 116 852 13 PHE HE1 H 7.532 0.024 3 117 852 13 PHE HE2 H 7.532 0.024 3 118 852 13 PHE C C 176.838 0.000 1 119 852 13 PHE CA C 57.243 0.031 1 120 852 13 PHE CB C 39.544 0.018 1 121 852 13 PHE N N 118.549 0.053 1 122 853 14 VAL H H 8.106 0.009 1 123 853 14 VAL HA H 3.922 0.026 1 124 853 14 VAL HB H 1.843 0.012 1 125 853 14 VAL HG1 H 0.650 0.018 2 126 853 14 VAL HG2 H 0.818 0.011 2 127 853 14 VAL C C 179.082 0.013 1 128 853 14 VAL CA C 63.476 0.003 1 129 853 14 VAL CG1 C 21.891 0.019 2 130 853 14 VAL CG2 C 21.616 0.109 2 131 853 14 VAL N N 117.171 0.079 1 132 854 15 LEU H H 8.361 0.014 1 133 854 15 LEU HA H 3.954 0.010 1 134 854 15 LEU HB2 H 1.771 0.022 1 135 854 15 LEU HB3 H 1.771 0.022 1 136 854 15 LEU HG H 1.430 0.007 1 137 854 15 LEU HD1 H 0.800 0.005 2 138 854 15 LEU HD2 H 0.758 0.018 2 139 854 15 LEU C C 179.214 0.017 1 140 854 15 LEU CA C 55.035 0.025 1 141 854 15 LEU CD1 C 25.823 0.072 2 142 854 15 LEU CD2 C 22.973 0.007 2 143 854 15 LEU N N 119.806 0.026 1 144 855 16 LYS H H 7.739 0.009 1 145 855 16 LYS HA H 4.141 0.010 1 146 855 16 LYS HB2 H 1.874 0.004 2 147 855 16 LYS HB3 H 1.871 0.002 2 148 855 16 LYS HG2 H 1.463 0.003 2 149 855 16 LYS HG3 H 1.457 0.008 2 150 855 16 LYS HD2 H 1.683 0.000 1 151 855 16 LYS HD3 H 1.683 0.000 1 152 855 16 LYS HE2 H 2.979 0.000 1 153 855 16 LYS HE3 H 2.979 0.000 1 154 855 16 LYS C C 176.957 0.000 1 155 855 16 LYS CA C 55.662 0.034 1 156 855 16 LYS CG C 25.318 0.012 1 157 855 16 LYS N N 117.264 0.032 1 158 856 17 ASN H H 7.396 0.006 1 159 856 17 ASN HA H 4.805 0.000 1 160 856 17 ASN HB2 H 2.917 0.008 1 161 856 17 ASN HB3 H 2.917 0.008 1 162 856 17 ASN C C 173.621 0.000 1 163 856 17 ASN CA C 51.600 0.001 1 164 856 17 ASN N N 115.917 0.051 1 165 857 18 THR H H 7.473 0.010 1 166 857 18 THR HA H 4.775 0.000 1 167 857 18 THR HB H 4.146 0.000 1 168 857 18 THR HG2 H 1.179 0.004 1 169 857 18 THR C C 171.722 0.000 1 170 857 18 THR CA C 57.466 0.000 1 171 857 18 THR CG2 C 21.588 0.005 1 172 857 18 THR N N 115.043 0.050 1 stop_ save_