data_16851 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The structure of E-protein activation domain 1 bound to the KIX domain of CBP/p300 elucidates leukemia induction by E2A-PBX1 ; _BMRB_accession_number 16851 _BMRB_flat_file_name bmr16851.str _Entry_type original _Submission_date 2010-04-08 _Accession_date 2010-04-08 _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 Denis Christopher M. . 2 Chitayat Seth . . 3 Plevin Michael J. . 4 Liu Shuang . . 5 Spencer Holly L. . 6 Ikura Mitsuhiko . . 7 LeBrun David P. . 8 Smith Steven P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 548 "13C chemical shifts" 438 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-16 update BMRB 'update entry citation' 2012-08-02 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_KIX_ETAD1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Functional redundancy between the transcriptional activation domains of E2A is mediated by binding to the KIX domain of CBP/p300.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24682819 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Denis Christopher M. . 2 Langelaan David N. . 3 Kirlin Alyssa C. . 4 Chitayat Seth . . 5 Munro Kim . . 6 Spencer Holly L. . 7 LeBrun David P. . 8 Smith Steven P. . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full 'Nucleic acids research' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2014 _Details . loop_ _Keyword complex stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name KIX_ETAD1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label KIX $KIX ETAD1 $ETAD1 stop_ _System_molecular_weight 12375.152 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_KIX _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common KIX _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_label 1 GLY 2 VAL 3 ARG 4 LYS 5 GLY 6 TRP 7 HIS 8 GLU 9 HIS 10 VAL 11 THR 12 GLN 13 ASP 14 LEU 15 ARG 16 SER 17 HIS 18 LEU 19 VAL 20 HIS 21 LYS 22 LEU 23 VAL 24 GLN 25 ALA 26 ILE 27 PHE 28 PRO 29 THR 30 PRO 31 ASP 32 PRO 33 ALA 34 ALA 35 LEU 36 LYS 37 ASP 38 ARG 39 ARG 40 MET 41 GLU 42 ASN 43 LEU 44 VAL 45 ALA 46 TYR 47 ALA 48 LYS 49 LYS 50 VAL 51 GLU 52 GLY 53 ASP 54 MET 55 TYR 56 GLU 57 SER 58 ALA 59 ASN 60 SER 61 ARG 62 ASP 63 GLU 64 TYR 65 TYR 66 HIS 67 LEU 68 LEU 69 ALA 70 GLU 71 LYS 72 ILE 73 TYR 74 LYS 75 ILE 76 GLN 77 LYS 78 GLU 79 LEU 80 GLU 81 GLU 82 LYS 83 ARG 84 ARG 85 SER 86 ARG 87 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 18314 entity_1 100.00 87 100.00 100.00 6.81e-56 BMRB 18315 KIX 100.00 87 100.00 100.00 6.81e-56 BMRB 18694 KIX_1 100.00 87 100.00 100.00 6.81e-56 BMRB 18695 KIX_1 100.00 87 100.00 100.00 6.81e-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 1.42e-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 6.81e-56 PDB 2AGH "Structural Basis For Cooperative Transcription Factor Binding To The Cbp Coactivator" 100.00 87 100.00 100.00 6.81e-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 6.81e-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 6.81e-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 6.81e-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 6.81e-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 6.81e-56 DBJ BAE06125 "CREBBP variant protein [Homo sapiens]" 100.00 2472 100.00 100.00 3.31e-51 DBJ BAG65526 "unnamed protein product [Homo sapiens]" 100.00 1198 100.00 100.00 1.60e-50 DBJ BAI45616 "CREB binding protein [synthetic construct]" 100.00 2442 100.00 100.00 3.39e-51 GB AAB28651 "CREB-binding protein [Mus sp.]" 100.00 2441 98.85 100.00 7.47e-51 GB AAC08447 "CBP [Homo sapiens]" 100.00 555 100.00 100.00 5.96e-55 GB AAC51331 "CREB-binding protein [Homo sapiens]" 100.00 2442 100.00 100.00 3.39e-51 GB AAC51770 "CREB-binding protein [Homo sapiens]" 100.00 2442 100.00 100.00 3.39e-51 GB AAH72594 "Crebbp protein, partial [Mus musculus]" 100.00 1589 100.00 100.00 1.39e-51 PRF 1923401A "protein CBP" 100.00 2441 97.70 98.85 9.48e-50 REF NP_001020603 "CREB-binding protein [Mus musculus]" 100.00 2441 100.00 100.00 3.62e-51 REF NP_001073315 "CREB-binding protein isoform b [Homo sapiens]" 100.00 2404 100.00 100.00 3.36e-51 REF NP_001157494 "CREB-binding protein [Bos taurus]" 100.00 2435 98.85 98.85 2.25e-50 REF NP_001247644 "CREB-binding protein [Macaca mulatta]" 100.00 2442 100.00 100.00 3.29e-51 REF NP_004371 "CREB-binding protein isoform a [Homo sapiens]" 100.00 2442 100.00 100.00 3.39e-51 SP P45481 "RecName: Full=CREB-binding protein" 100.00 2441 100.00 100.00 3.62e-51 SP Q6JHU9 "RecName: Full=CREB-binding protein" 100.00 2442 100.00 100.00 3.29e-51 SP Q92793 "RecName: Full=CREB-binding protein" 100.00 2442 100.00 100.00 3.39e-51 TPG DAA15549 "TPA: CREB binding protein [Bos taurus]" 100.00 2435 98.85 98.85 2.25e-50 stop_ save_ save_ETAD1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ETAD1 _Molecular_mass 2021.198 _Mol_thiol_state 'not present' _Details . _Residue_count 19 _Mol_residue_sequence GSGTDKELSDLLDFSAMFS loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 88 GLY 2 89 SER 3 90 GLY 4 91 THR 5 92 ASP 6 93 LYS 7 94 GLU 8 95 LEU 9 96 SER 10 97 ASP 11 98 LEU 12 99 LEU 13 100 ASP 14 101 PHE 15 102 SER 16 103 ALA 17 104 MET 18 105 PHE 19 106 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 16467 entity_2 89.47 18 100.00 100.00 2.75e-01 PDB 2KNH "The Solution Structure Of The Etafh Domain Of Aml1-Eto Complexed With Heb Peptide" 89.47 18 100.00 100.00 2.75e-01 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 19 100.00 100.00 1.65e-02 DBJ BAC26095 "unnamed protein product [Mus musculus]" 89.47 666 100.00 100.00 1.39e+00 DBJ BAC38116 "unnamed protein product [Mus musculus]" 89.47 666 100.00 100.00 1.22e+00 DBJ BAE21912 "unnamed protein product [Mus musculus]" 89.47 692 100.00 100.00 1.43e+00 DBJ BAE21989 "unnamed protein product [Mus musculus]" 89.47 523 100.00 100.00 3.79e-01 DBJ BAE25324 "unnamed protein product [Mus musculus]" 89.47 139 100.00 100.00 2.15e-01 EMBL CAA46052 "ALF1B protein [Mus musculus]" 89.47 706 100.00 100.00 4.28e-01 EMBL CAA62868 "transciption factor SEF2 [Mus musculus]" 89.47 666 100.00 100.00 1.43e+00 EMBL CAD89914 "hypothetical protein [Homo sapiens]" 89.47 682 100.00 100.00 4.28e-01 EMBL CAF92364 "unnamed protein product, partial [Tetraodon nigroviridis]" 84.21 512 100.00 100.00 1.62e+00 EMBL CAG00972 "unnamed protein product [Tetraodon nigroviridis]" 89.47 91 100.00 100.00 1.03e-01 GB AAA42115 "cAMP response element-binding protein alpha [Rattus norvegicus]" 89.47 707 100.00 100.00 4.20e-01 GB AAA58632 "helix-loop-helix protein [Homo sapiens]" 89.47 682 100.00 100.00 4.24e-01 GB AAA60311 "SEF2-1B protein [Homo sapiens]" 89.47 667 100.00 100.00 1.14e+00 GB AAB32662 "class A helix-loop-helix transcription factor ME2 [Mus sp.]" 89.47 666 100.00 100.00 1.22e+00 GB AAB62389 "transcription factor [Homo sapiens]" 89.47 682 100.00 100.00 4.24e-01 PRF 2208360B "transcription factor ITF-2:ISOTYPE=B" 89.47 670 100.00 100.00 1.23e+00 REF NP_001071353 "transcription factor 12 [Bos taurus]" 89.47 682 100.00 100.00 4.20e-01 REF NP_001077431 "transcription factor 4 isoform a [Homo sapiens]" 89.47 671 100.00 100.00 1.15e+00 REF NP_001077436 "transcription factor 4 isoform b [Mus musculus]" 89.47 666 100.00 100.00 1.22e+00 REF NP_001187118 "E-box binding protein 2 [Ictalurus punctatus]" 89.47 697 100.00 100.00 3.63e-01 REF NP_001187247 "E-box binding protein 1 [Ictalurus punctatus]" 89.47 705 100.00 100.00 3.75e-01 SP P15884 "RecName: Full=Transcription factor 4; Short=TCF-4; AltName: Full=Class B basic helix-loop-helix protein 19; Short=bHLHb19; AltN" 89.47 667 100.00 100.00 1.14e+00 SP P51514 "RecName: Full=Transcription factor 12; Short=TCF-12; AltName: Full=DNA-binding protein HTF4; AltName: Full=E-box-binding protei" 89.47 707 100.00 100.00 4.20e-01 SP Q60722 "RecName: Full=Transcription factor 4; Short=TCF-4; AltName: Full=Class A helix-loop-helix transcription factor ME2; AltName: Fu" 89.47 670 100.00 100.00 1.23e+00 SP Q61286 "RecName: Full=Transcription factor 12; Short=TCF-12; AltName: Full=Class A helix-loop-helix transcription factor ME1; AltName: " 89.47 706 100.00 100.00 4.40e-01 SP Q99081 "RecName: Full=Transcription factor 12; Short=TCF-12; AltName: Full=Class B basic helix-loop-helix protein 20; Short=bHLHb20; Al" 89.47 682 100.00 100.00 4.24e-01 TPG DAA01129 "TPA_exp: helix-loop-helix transcription factor 4 isoform c [Homo sapiens]" 89.47 706 100.00 100.00 4.62e-01 TPG DAA25320 "TPA: transcription factor 12 [Bos taurus]" 89.47 682 100.00 100.00 4.20e-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 Human 9606 Eukaryota Metazoa Homo sapiens $ETAD1 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 'recombinant technology' . Escherichia coli . pet21a(+) $ETAD1 'recombinant technology' . Escherichia coli . pGEX-4T1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_KIX_ETAD1_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $KIX 1.2 mM 'natural abundance' $ETAD1 0.6 mM '[U-13C; U-15N]' DSS 1 mM 'natural abundance' MES 20 mM 'natural abundance' beta-mercaptoethanol 1 mM 'natural abundance' stop_ save_ save_sample_KIX_ETAD1_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $KIX 0.6 mM '[U-13C; U-15N]' $ETAD1 1.2 mM 'natural abundance' DSS 1 mM 'natural abundance' MES 20 mM 'natural abundance' beta-mercaptoethanol 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.6 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.2.2 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Varian_NMR_600 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_Bruker_NMR_800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_KIX_ETAD1_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_KIX_ETAD1_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_KIX_ETAD1_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_KIX_ETAD1_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_KIX_ETAD1_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_KIX_ETAD1_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_KIX_ETAD1_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_KIX_ETAD1_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_KIX_ETAD1_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_KIX_ETAD1_1 save_ ####################### # Sample conditions # ####################### save_condition_KIX_ETAD1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 6 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . . . 1 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_chemical_shift_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCACB' '3D HCCH-TOCSY' '3D H(CCO)NH' '3D 1H-13C NOESY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_KIX_ETAD1_1 stop_ _Sample_conditions_label $condition_KIX_ETAD1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name KIX _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY H H 9.19 0.02 1 2 1 1 GLY HA2 H 3.89 0.02 2 3 1 1 GLY C C 170.21 0.30 1 4 1 1 GLY CA C 43.48 0.30 1 5 1 1 GLY N N 110.87 0.30 1 6 2 2 VAL H H 8.55 0.02 1 7 2 2 VAL HA H 4.17 0.02 1 8 2 2 VAL HB H 2.07 0.02 1 9 2 2 VAL HG2 H 0.94 0.02 2 10 2 2 VAL C C 175.88 0.30 1 11 2 2 VAL CA C 62.31 0.30 1 12 2 2 VAL CB C 33.26 0.30 1 13 2 2 VAL CG2 C 20.74 0.30 1 14 2 2 VAL N N 119.40 0.30 1 15 3 3 ARG H H 8.57 0.02 1 16 3 3 ARG HA H 4.41 0.02 1 17 3 3 ARG HB2 H 1.79 0.02 2 18 3 3 ARG HD2 H 3.19 0.02 2 19 3 3 ARG HG2 H 1.55 0.02 2 20 3 3 ARG HG3 H 1.69 0.02 2 21 3 3 ARG C C 176.03 0.30 1 22 3 3 ARG CA C 56.59 0.30 1 23 3 3 ARG CB C 30.94 0.30 1 24 3 3 ARG CD C 43.25 0.30 1 25 3 3 ARG CG C 27.14 0.30 1 26 3 3 ARG N N 125.55 0.30 1 27 4 4 LYS H H 8.06 0.02 1 28 4 4 LYS HA H 4.29 0.02 1 29 4 4 LYS HB2 H 0.06 0.02 2 30 4 4 LYS HB3 H 1.24 0.02 2 31 4 4 LYS HD2 H 1.53 0.02 2 32 4 4 LYS HD3 H 1.78 0.02 2 33 4 4 LYS HE2 H 3.03 0.02 2 34 4 4 LYS HG2 H 1.17 0.02 2 35 4 4 LYS HG3 H 1.26 0.02 2 36 4 4 LYS C C 177.65 0.30 1 37 4 4 LYS CA C 54.98 0.30 1 38 4 4 LYS CB C 33.74 0.30 1 39 4 4 LYS CD C 29.99 0.30 1 40 4 4 LYS CE C 42.50 0.30 1 41 4 4 LYS CG C 25.49 0.30 1 42 4 4 LYS N N 123.14 0.30 1 43 5 5 GLY H H 8.79 0.02 1 44 5 5 GLY HA2 H 3.73 0.02 2 45 5 5 GLY HA3 H 3.96 0.02 2 46 5 5 GLY C C 178.23 0.30 1 47 5 5 GLY CA C 47.67 0.30 1 48 5 5 GLY N N 112.24 0.30 1 49 6 6 TRP H H 7.96 0.02 1 50 6 6 TRP HA H 4.52 0.02 1 51 6 6 TRP HB2 H 3.16 0.02 2 52 6 6 TRP HB3 H 3.64 0.02 2 53 6 6 TRP HD1 H 7.07 0.02 1 54 6 6 TRP HE1 H 9.13 0.02 4 55 6 6 TRP HE3 H 7.21 0.02 4 56 6 6 TRP HH2 H 6.43 0.02 1 57 6 6 TRP HZ2 H 7.60 0.02 4 58 6 6 TRP HZ3 H 6.49 0.02 4 59 6 6 TRP C C 177.72 0.30 1 60 6 6 TRP CA C 58.38 0.30 1 61 6 6 TRP CB C 28.04 0.30 1 62 6 6 TRP CD1 C 126.09 0.30 4 63 6 6 TRP CE3 C 119.79 0.30 4 64 6 6 TRP CH2 C 125.89 0.30 1 65 6 6 TRP CZ2 C 115.95 0.30 4 66 6 6 TRP CZ3 C 121.01 0.30 4 67 6 6 TRP N N 118.29 0.30 1 68 6 6 TRP NE1 N 128.74 0.30 1 69 7 7 HIS H H 6.95 0.02 1 70 7 7 HIS HA H 3.53 0.02 1 71 7 7 HIS HB2 H 2.92 0.02 2 72 7 7 HIS C C 177.20 0.30 1 73 7 7 HIS CA C 56.76 0.30 1 74 7 7 HIS CB C 29.90 0.30 1 75 7 7 HIS N N 119.96 0.30 1 76 8 8 GLU H H 7.61 0.02 1 77 8 8 GLU HA H 3.99 0.02 1 78 8 8 GLU HB2 H 1.73 0.02 2 79 8 8 GLU HB3 H 1.82 0.02 2 80 8 8 GLU HG2 H 2.07 0.02 2 81 8 8 GLU C C 176.71 0.30 1 82 8 8 GLU CA C 58.40 0.30 1 83 8 8 GLU CB C 29.65 0.30 1 84 8 8 GLU CG C 35.76 0.30 1 85 8 8 GLU N N 116.13 0.30 1 86 9 9 HIS H H 7.57 0.02 1 87 9 9 HIS HA H 4.90 0.02 1 88 9 9 HIS HB2 H 3.27 0.02 2 89 9 9 HIS HB3 H 3.64 0.02 2 90 9 9 HIS HD2 H 7.18 0.02 4 91 9 9 HIS C C 174.71 0.30 1 92 9 9 HIS CA C 55.25 0.30 1 93 9 9 HIS CB C 30.74 0.30 1 94 9 9 HIS N N 113.75 0.30 1 95 10 10 VAL H H 7.53 0.02 1 96 10 10 VAL HA H 4.57 0.02 1 97 10 10 VAL HB H 2.28 0.02 1 98 10 10 VAL HG1 H 1.30 0.02 2 99 10 10 VAL HG2 H 1.22 0.02 2 100 10 10 VAL C C 174.50 0.30 1 101 10 10 VAL CA C 62.00 0.30 1 102 10 10 VAL CB C 33.53 0.30 1 103 10 10 VAL CG1 C 21.49 0.30 1 104 10 10 VAL CG2 C 22.24 0.30 1 105 10 10 VAL N N 120.32 0.30 1 106 11 11 THR H H 7.63 0.02 1 107 11 11 THR HA H 4.61 0.02 1 108 11 11 THR HB H 4.72 0.02 1 109 11 11 THR HG2 H 1.36 0.02 1 110 11 11 THR C C 175.49 0.30 1 111 11 11 THR CA C 60.39 0.30 1 112 11 11 THR CB C 71.51 0.30 1 113 11 11 THR CG2 C 21.99 0.30 1 114 11 11 THR N N 115.39 0.30 1 115 12 12 GLN H H 8.96 0.02 1 116 12 12 GLN HA H 3.83 0.02 1 117 12 12 GLN HB2 H 2.07 0.02 2 118 12 12 GLN HB3 H 2.14 0.02 2 119 12 12 GLN HE21 H 6.71 0.02 2 120 12 12 GLN HE22 H 7.42 0.02 2 121 12 12 GLN HG2 H 2.39 0.02 2 122 12 12 GLN C C 177.99 0.30 1 123 12 12 GLN CA C 58.50 0.30 1 124 12 12 GLN CB C 27.99 0.30 1 125 12 12 GLN CG C 33.49 0.30 1 126 12 12 GLN N N 120.36 0.30 1 127 12 12 GLN NE2 N 112.72 0.30 1 128 13 13 ASP H H 8.42 0.02 1 129 13 13 ASP HA H 4.36 0.02 1 130 13 13 ASP HB2 H 2.58 0.02 2 131 13 13 ASP HB3 H 2.62 0.02 2 132 13 13 ASP C C 178.45 0.30 1 133 13 13 ASP CA C 57.28 0.30 1 134 13 13 ASP CB C 40.24 0.30 1 135 13 13 ASP N N 117.74 0.30 1 136 14 14 LEU H H 7.70 0.02 1 137 14 14 LEU HA H 4.30 0.02 1 138 14 14 LEU HB2 H 1.90 0.02 2 139 14 14 LEU HB3 H 2.07 0.02 2 140 14 14 LEU HD1 H 1.24 0.02 2 141 14 14 LEU HD2 H 1.31 0.02 2 142 14 14 LEU HG H 1.93 0.02 1 143 14 14 LEU C C 178.97 0.30 1 144 14 14 LEU CA C 58.45 0.30 1 145 14 14 LEU CB C 41.81 0.30 1 146 14 14 LEU CD1 C 24.24 0.30 1 147 14 14 LEU CD2 C 25.04 0.30 1 148 14 14 LEU CG C 27.49 0.30 1 149 14 14 LEU N N 122.89 0.30 1 150 15 15 ARG H H 7.84 0.02 1 151 15 15 ARG HA H 4.05 0.02 1 152 15 15 ARG HB2 H 1.63 0.02 2 153 15 15 ARG HB3 H 1.87 0.02 2 154 15 15 ARG HD2 H 2.38 0.02 2 155 15 15 ARG HE H 9.20 0.02 1 156 15 15 ARG C C 179.10 0.30 1 157 15 15 ARG CA C 60.82 0.30 1 158 15 15 ARG CB C 30.74 0.30 1 159 15 15 ARG N N 117.91 0.30 1 160 15 15 ARG NE N 85.992 0.30 1 161 16 16 SER H H 8.49 0.02 1 162 16 16 SER HA H 4.11 0.02 1 163 16 16 SER HB2 H 3.98 0.02 2 164 16 16 SER C C 177.28 0.30 1 165 16 16 SER CA C 61.86 0.30 1 166 16 16 SER CB C 63.08 0.30 1 167 16 16 SER N N 112.67 0.30 1 168 17 17 HIS H H 8.00 0.02 1 169 17 17 HIS HA H 4.50 0.02 1 170 17 17 HIS HB2 H 3.37 0.02 2 171 17 17 HIS HB3 H 3.53 0.02 2 172 17 17 HIS HD2 H 6.97 0.02 4 173 17 17 HIS C C 179.27 0.30 1 174 17 17 HIS CA C 59.66 0.30 1 175 17 17 HIS CB C 29.49 0.30 1 176 17 17 HIS CD2 C 119.59 0.30 1 177 17 17 HIS N N 122.27 0.30 1 178 18 18 LEU H H 8.18 0.02 1 179 18 18 LEU HA H 4.03 0.02 1 180 18 18 LEU HB2 H 1.39 0.02 2 181 18 18 LEU HB3 H 2.21 0.02 2 182 18 18 LEU HD1 H 0.81 0.02 2 183 18 18 LEU HD2 H 1.01 0.02 2 184 18 18 LEU HG H 2.02 0.02 1 185 18 18 LEU C C 179.33 0.30 1 186 18 18 LEU CA C 58.47 0.30 1 187 18 18 LEU CB C 40.26 0.30 1 188 18 18 LEU CD1 C 22.74 0.30 1 189 18 18 LEU CD2 C 25.74 0.30 1 190 18 18 LEU CG C 27.49 0.30 1 191 18 18 LEU N N 121.48 0.30 1 192 19 19 VAL H H 8.48 0.02 1 193 19 19 VAL HA H 3.48 0.02 1 194 19 19 VAL HB H 2.26 0.02 1 195 19 19 VAL HG1 H 0.85 0.02 2 196 19 19 VAL HG2 H 1.06 0.02 2 197 19 19 VAL C C 178.25 0.30 1 198 19 19 VAL CA C 67.94 0.30 1 199 19 19 VAL CB C 31.68 0.30 1 200 19 19 VAL CG1 C 21.57 0.30 1 201 19 19 VAL CG2 C 23.74 0.30 1 202 19 19 VAL N N 120.02 0.30 1 203 20 20 HIS H H 7.99 0.02 1 204 20 20 HIS HA H 4.28 0.02 1 205 20 20 HIS HB2 H 3.27 0.02 2 206 20 20 HIS HB3 H 3.37 0.02 2 207 20 20 HIS HD2 H 7.02 0.02 4 208 20 20 HIS C C 177.19 0.30 1 209 20 20 HIS CA C 59.66 0.30 1 210 20 20 HIS CB C 28.76 0.30 1 211 20 20 HIS N N 117.23 0.30 1 212 21 21 LYS H H 8.06 0.02 1 213 21 21 LYS HA H 4.02 0.02 1 214 21 21 LYS HB2 H 1.79 0.02 2 215 21 21 LYS C C 177.61 0.30 1 216 21 21 LYS CA C 58.27 0.30 1 217 21 21 LYS CB C 32.14 0.30 1 218 21 21 LYS N N 119.15 0.30 1 219 22 22 LEU H H 7.87 0.02 1 220 22 22 LEU HA H 4.00 0.02 1 221 22 22 LEU HB2 H 1.36 0.02 2 222 22 22 LEU HB3 H 2.29 0.02 2 223 22 22 LEU HD1 H 0.82 0.02 2 224 22 22 LEU HD2 H 0.93 0.02 2 225 22 22 LEU HG H 1.69 0.02 1 226 22 22 LEU C C 178.03 0.30 1 227 22 22 LEU CA C 58.84 0.30 1 228 22 22 LEU CB C 43.09 0.30 1 229 22 22 LEU CD1 C 24.51 0.30 1 230 22 22 LEU CD2 C 26.49 0.30 1 231 22 22 LEU CG C 27.96 0.30 1 232 22 22 LEU N N 121.02 0.30 1 233 23 23 VAL H H 8.13 0.02 1 234 23 23 VAL HA H 3.39 0.02 1 235 23 23 VAL HB H 2.26 0.02 1 236 23 23 VAL HG1 H 0.92 0.02 2 237 23 23 VAL HG2 H 1.03 0.02 2 238 23 23 VAL C C 177.67 0.30 1 239 23 23 VAL CA C 67.72 0.30 1 240 23 23 VAL CB C 31.49 0.30 1 241 23 23 VAL CG1 C 20.99 0.30 1 242 23 23 VAL CG2 C 23.99 0.30 1 243 23 23 VAL N N 118.81 0.30 1 244 24 24 GLN H H 8.13 0.02 1 245 24 24 GLN HA H 3.92 0.02 1 246 24 24 GLN HB2 H 1.98 0.02 2 247 24 24 GLN HE21 H 6.84 0.02 2 248 24 24 GLN HE22 H 7.41 0.02 2 249 24 24 GLN HG2 H 2.27 0.02 2 250 24 24 GLN C C 176.86 0.30 1 251 24 24 GLN CA C 58.01 0.30 1 252 24 24 GLN CB C 29.32 0.30 1 253 24 24 GLN CG C 34.24 0.30 1 254 24 24 GLN N N 116.07 0.30 1 255 24 24 GLN NE2 N 111.48 0.30 1 256 25 25 ALA H H 7.54 0.02 1 257 25 25 ALA HA H 4.11 0.02 1 258 25 25 ALA HB H 1.56 0.02 1 259 25 25 ALA C C 177.78 0.30 1 260 25 25 ALA CA C 54.12 0.30 1 261 25 25 ALA CB C 18.99 0.30 1 262 25 25 ALA N N 119.70 0.30 1 263 26 26 ILE H H 7.37 0.02 1 264 26 26 ILE HA H 3.56 0.02 1 265 26 26 ILE HB H 1.87 0.02 1 266 26 26 ILE HD1 H 0.92 0.02 1 267 26 26 ILE HG12 H 1.14 0.02 1 268 26 26 ILE HG13 H 1.22 0.02 1 269 26 26 ILE HG2 H 0.89 0.02 1 270 26 26 ILE C C 175.19 0.30 1 271 26 26 ILE CA C 63.75 0.30 1 272 26 26 ILE CB C 39.16 0.30 1 273 26 26 ILE CD1 C 14.23 0.30 1 274 26 26 ILE CG1 C 26.74 0.30 1 275 26 26 ILE CG2 C 18.49 0.30 1 276 26 26 ILE N N 114.18 0.30 1 277 27 27 PHE H H 8.26 0.02 1 278 27 27 PHE HA H 4.84 0.02 1 279 27 27 PHE HB2 H 2.42 0.02 2 280 27 27 PHE HB3 H 3.45 0.02 2 281 27 27 PHE HD1 H 6.93 0.02 3 282 27 27 PHE HE1 H 6.76 0.02 3 283 27 27 PHE HZ H 6.54 0.02 1 284 27 27 PHE CA C 53.91 0.30 1 285 27 27 PHE CB C 40.72 0.30 1 286 27 27 PHE CD1 C 129.95 0.30 3 287 27 27 PHE CE1 C 131.17 0.30 3 288 27 27 PHE CZ C 128.73 0.30 1 289 27 27 PHE N N 117.49 0.30 1 290 28 28 PRO HA H 4.65 0.02 1 291 28 28 PRO HB2 H 1.98 0.02 2 292 28 28 PRO HB3 H 2.36 0.02 2 293 28 28 PRO HD2 H 3.35 0.02 2 294 28 28 PRO HD3 H 3.53 0.02 2 295 28 28 PRO HG2 H 1.94 0.02 2 296 28 28 PRO HG3 H 2.05 0.02 2 297 28 28 PRO C C 178.00 0.30 1 298 28 28 PRO CA C 65.12 0.30 1 299 28 28 PRO CB C 32.18 0.30 1 300 28 28 PRO CD C 49.99 0.30 1 301 28 28 PRO CG C 27.00 0.30 1 302 29 29 THR H H 7.95 0.02 1 303 29 29 THR HA H 4.49 0.02 1 304 29 29 THR HB H 4.09 0.02 1 305 29 29 THR HG2 H 1.06 0.02 1 306 29 29 THR CA C 58.55 0.30 1 307 29 29 THR CB C 69.97 0.30 1 308 29 29 THR CG2 C 21.24 0.30 1 309 29 29 THR N N 111.84 0.30 1 310 30 30 PRO HA H 4.02 0.02 1 311 30 30 PRO HB2 H 1.59 0.02 2 312 30 30 PRO HD2 H 3.52 0.02 2 313 30 30 PRO HG2 H 1.79 0.02 2 314 30 30 PRO C C 175.90 0.30 1 315 30 30 PRO CA C 63.00 0.30 1 316 30 30 PRO CB C 31.24 0.30 1 317 30 30 PRO CD C 50.25 0.30 1 318 30 30 PRO CG C 26.90 0.30 1 319 31 31 ASP H H 7.58 0.02 1 320 31 31 ASP HA H 4.82 0.02 1 321 31 31 ASP HB2 H 2.68 0.02 2 322 31 31 ASP HB3 H 2.81 0.02 2 323 31 31 ASP CA C 51.75 0.30 1 324 31 31 ASP CB C 42.00 0.30 1 325 31 31 ASP N N 122.88 0.30 1 326 32 32 PRO HA H 4.17 0.02 1 327 32 32 PRO HB2 H 2.33 0.02 2 328 32 32 PRO HD2 H 3.83 0.02 2 329 32 32 PRO HD3 H 3.88 0.02 2 330 32 32 PRO HG2 H 1.95 0.02 2 331 32 32 PRO HG3 H 2.10 0.02 2 332 32 32 PRO C C 178.57 0.30 1 333 32 32 PRO CA C 65.30 0.30 1 334 32 32 PRO CB C 31.99 0.30 1 335 32 32 PRO CD C 50.75 0.30 1 336 32 32 PRO CG C 27.74 0.30 1 337 33 33 ALA H H 8.36 0.02 1 338 33 33 ALA HA H 4.16 0.02 1 339 33 33 ALA HB H 1.54 0.02 1 340 33 33 ALA C C 180.39 0.30 1 341 33 33 ALA CA C 54.78 0.30 1 342 33 33 ALA CB C 18.50 0.30 1 343 33 33 ALA N N 119.58 0.30 1 344 34 34 ALA H H 7.91 0.02 1 345 34 34 ALA HA H 4.01 0.02 1 346 34 34 ALA HB H 1.09 0.02 1 347 34 34 ALA C C 178.91 0.30 1 348 34 34 ALA CA C 54.55 0.30 1 349 34 34 ALA CB C 18.99 0.30 1 350 34 34 ALA N N 121.80 0.30 1 351 35 35 LEU H H 7.43 0.02 1 352 35 35 LEU HA H 4.01 0.02 1 353 35 35 LEU HB2 H 1.52 0.02 2 354 35 35 LEU HB3 H 1.74 0.02 2 355 35 35 LEU HD2 H 0.82 0.02 2 356 35 35 LEU HG H 1.61 0.02 1 357 35 35 LEU C C 177.93 0.30 1 358 35 35 LEU CA C 56.91 0.30 1 359 35 35 LEU CB C 41.75 0.30 1 360 35 35 LEU CG C 27.24 0.30 1 361 35 35 LEU N N 113.94 0.30 1 362 36 36 LYS H H 7.34 0.02 1 363 36 36 LYS HA H 4.31 0.02 1 364 36 36 LYS HB2 H 1.81 0.02 2 365 36 36 LYS HB3 H 1.97 0.02 2 366 36 36 LYS HD2 H 1.69 0.02 2 367 36 36 LYS HE2 H 3.00 0.02 2 368 36 36 LYS HG2 H 1.47 0.02 2 369 36 36 LYS HG3 H 1.52 0.02 2 370 36 36 LYS C C 175.90 0.30 1 371 36 36 LYS CA C 55.75 0.30 1 372 36 36 LYS CB C 32.74 0.30 1 373 36 36 LYS CD C 28.99 0.30 1 374 36 36 LYS CE C 42.03 0.30 1 375 36 36 LYS CG C 24.74 0.30 1 376 36 36 LYS N N 115.88 0.30 1 377 37 37 ASP H H 7.59 0.02 1 378 37 37 ASP HA H 4.55 0.02 1 379 37 37 ASP HB2 H 2.74 0.02 2 380 37 37 ASP HB3 H 2.96 0.02 2 381 37 37 ASP C C 177.83 0.30 1 382 37 37 ASP CA C 54.00 0.30 1 383 37 37 ASP CB C 44.00 0.30 1 384 37 37 ASP N N 122.63 0.30 1 385 38 38 ARG H H 9.00 0.02 1 386 38 38 ARG HA H 4.15 0.02 1 387 38 38 ARG HB2 H 1.91 0.02 2 388 38 38 ARG HD2 H 3.21 0.02 2 389 38 38 ARG HE H 7.50 0.02 1 390 38 38 ARG HG2 H 1.72 0.02 2 391 38 38 ARG C C 178.14 0.30 1 392 38 38 ARG CA C 58.90 0.30 1 393 38 38 ARG CB C 29.49 0.30 1 394 38 38 ARG CD C 43.66 0.30 1 395 38 38 ARG CG C 27.73 0.30 1 396 38 38 ARG N N 128.57 0.30 1 397 38 38 ARG NE N 109.77 0.30 1 398 39 39 ARG H H 9.46 0.02 1 399 39 39 ARG HA H 3.95 0.02 1 400 39 39 ARG HD2 H 3.13 0.02 2 401 39 39 ARG HE H 7.63 0.02 1 402 39 39 ARG HG2 H 1.60 0.02 2 403 39 39 ARG C C 178.18 0.30 1 404 39 39 ARG CA C 58.96 0.30 1 405 39 39 ARG CB C 29.40 0.30 1 406 39 39 ARG CD C 43.50 0.30 1 407 39 39 ARG CG C 27.40 0.30 1 408 39 39 ARG N N 119.25 0.30 1 409 39 39 ARG NE N 110.58 0.30 1 410 40 40 MET H H 8.03 0.02 1 411 40 40 MET HA H 4.58 0.02 1 412 40 40 MET HB2 H 2.24 0.02 2 413 40 40 MET HE H 1.66 0.02 1 414 40 40 MET HG2 H 2.67 0.02 2 415 40 40 MET C C 178.72 0.30 1 416 40 40 MET CA C 56.54 0.30 1 417 40 40 MET CB C 31.29 0.30 1 418 40 40 MET CE C 16.99 0.30 1 419 40 40 MET CG C 33.00 0.30 1 420 40 40 MET N N 118.03 0.30 1 421 41 41 GLU H H 7.64 0.02 1 422 41 41 GLU HA H 4.08 0.02 1 423 41 41 GLU HB2 H 2.16 0.02 2 424 41 41 GLU HG2 H 2.31 0.02 2 425 41 41 GLU HG3 H 2.37 0.02 2 426 41 41 GLU C C 179.26 0.30 1 427 41 41 GLU CA C 59.59 0.30 1 428 41 41 GLU CB C 29.38 0.30 1 429 41 41 GLU CG C 36.19 0.30 1 430 41 41 GLU N N 118.99 0.30 1 431 42 42 ASN H H 7.75 0.02 1 432 42 42 ASN HA H 4.57 0.02 1 433 42 42 ASN HB2 H 2.91 0.02 2 434 42 42 ASN HD21 H 6.96 0.02 2 435 42 42 ASN HD22 H 7.79 0.02 2 436 42 42 ASN C C 176.72 0.30 1 437 42 42 ASN CA C 55.47 0.30 1 438 42 42 ASN CB C 37.99 0.30 1 439 42 42 ASN N N 117.45 0.30 1 440 42 42 ASN ND2 N 111.69 0.30 1 441 43 43 LEU H H 8.02 0.02 1 442 43 43 LEU HA H 4.21 0.02 1 443 43 43 LEU HB2 H 1.99 0.02 2 444 43 43 LEU HB3 H 2.24 0.02 2 445 43 43 LEU HD1 H 1.15 0.02 2 446 43 43 LEU HD2 H 1.22 0.02 2 447 43 43 LEU HG H 1.86 0.02 1 448 43 43 LEU C C 179.72 0.30 1 449 43 43 LEU CA C 59.64 0.30 1 450 43 43 LEU CB C 42.25 0.30 1 451 43 43 LEU CD1 C 26.49 0.30 1 452 43 43 LEU CD2 C 26.74 0.30 1 453 43 43 LEU CG C 28.49 0.30 1 454 43 43 LEU N N 123.83 0.30 1 455 44 44 VAL H H 8.03 0.02 1 456 44 44 VAL HA H 3.54 0.02 1 457 44 44 VAL HB H 2.09 0.02 1 458 44 44 VAL HG1 H 0.95 0.02 2 459 44 44 VAL HG2 H 1.11 0.02 2 460 44 44 VAL C C 177.59 0.30 1 461 44 44 VAL CA C 66.99 0.30 1 462 44 44 VAL CB C 31.74 0.30 1 463 44 44 VAL CG1 C 21.24 0.30 1 464 44 44 VAL CG2 C 22.74 0.30 1 465 44 44 VAL N N 119.07 0.30 1 466 45 45 ALA H H 7.94 0.02 1 467 45 45 ALA HA H 4.06 0.02 1 468 45 45 ALA HB H 1.55 0.02 1 469 45 45 ALA C C 179.47 0.30 1 470 45 45 ALA CA C 55.25 0.30 1 471 45 45 ALA CB C 17.99 0.30 1 472 45 45 ALA N N 120.61 0.30 1 473 46 46 TYR H H 8.25 0.02 1 474 46 46 TYR HA H 4.15 0.02 1 475 46 46 TYR HB2 H 3.18 0.02 2 476 46 46 TYR HD1 H 6.92 0.02 3 477 46 46 TYR HE1 H 6.69 0.02 3 478 46 46 TYR C C 177.53 0.30 1 479 46 46 TYR CA C 61.75 0.30 1 480 46 46 TYR CB C 38.84 0.30 1 481 46 46 TYR CD1 C 132.59 0.30 3 482 46 46 TYR CE1 C 118.17 0.30 3 483 46 46 TYR N N 120.68 0.30 1 484 47 47 ALA H H 8.16 0.02 1 485 47 47 ALA HA H 3.76 0.02 1 486 47 47 ALA HB H 1.58 0.02 1 487 47 47 ALA C C 178.89 0.30 1 488 47 47 ALA CA C 55.25 0.30 1 489 47 47 ALA CB C 20.50 0.30 1 490 47 47 ALA N N 121.86 0.30 1 491 48 48 LYS H H 8.49 0.02 1 492 48 48 LYS HA H 4.03 0.02 1 493 48 48 LYS HB2 H 1.85 0.02 2 494 48 48 LYS HD2 H 1.58 0.02 2 495 48 48 LYS HD3 H 1.61 0.02 2 496 48 48 LYS HE2 H 2.83 0.02 2 497 48 48 LYS HE3 H 2.91 0.02 2 498 48 48 LYS HG2 H 1.38 0.02 2 499 48 48 LYS HG3 H 1.70 0.02 2 500 48 48 LYS C C 180.15 0.30 1 501 48 48 LYS CA C 59.75 0.30 1 502 48 48 LYS CB C 33.27 0.30 1 503 48 48 LYS CD C 29.82 0.30 1 504 48 48 LYS CE C 41.75 0.30 1 505 48 48 LYS CG C 26.99 0.30 1 506 48 48 LYS N N 115.16 0.30 1 507 49 49 LYS H H 8.00 0.02 1 508 49 49 LYS HA H 4.06 0.02 1 509 49 49 LYS HB2 H 2.03 0.02 2 510 49 49 LYS HD2 H 1.69 0.02 2 511 49 49 LYS HD3 H 1.72 0.02 2 512 49 49 LYS HE2 H 2.99 0.02 2 513 49 49 LYS HG2 H 1.52 0.02 2 514 49 49 LYS C C 178.39 0.30 1 515 49 49 LYS CA C 59.60 0.30 1 516 49 49 LYS CB C 32.24 0.30 1 517 49 49 LYS CD C 29.02 0.30 1 518 49 49 LYS CE C 41.50 0.30 1 519 49 49 LYS CG C 25.04 0.30 1 520 49 49 LYS N N 123.36 0.30 1 521 50 50 VAL H H 8.18 0.02 1 522 50 50 VAL HA H 3.75 0.02 1 523 50 50 VAL HB H 1.94 0.02 1 524 50 50 VAL HG1 H 0.86 0.02 2 525 50 50 VAL HG2 H 0.61 0.02 2 526 50 50 VAL C C 178.64 0.30 1 527 50 50 VAL CA C 66.21 0.30 1 528 50 50 VAL CB C 31.75 0.30 1 529 50 50 VAL CG1 C 21.74 0.30 1 530 50 50 VAL CG2 C 21.99 0.30 1 531 50 50 VAL N N 118.97 0.30 1 532 51 51 GLU H H 8.30 0.02 1 533 51 51 GLU HA H 3.93 0.02 1 534 51 51 GLU HB2 H 1.64 0.02 2 535 51 51 GLU HB3 H 2.32 0.02 2 536 51 51 GLU HG2 H 2.36 0.02 2 537 51 51 GLU HG3 H 2.55 0.02 2 538 51 51 GLU C C 178.61 0.30 1 539 51 51 GLU CA C 61.92 0.30 1 540 51 51 GLU CB C 29.02 0.30 1 541 51 51 GLU CG C 36.24 0.30 1 542 51 51 GLU N N 120.27 0.30 1 543 52 52 GLY H H 8.10 0.02 1 544 52 52 GLY HA2 H 3.59 0.02 2 545 52 52 GLY HA3 H 3.90 0.02 2 546 52 52 GLY C C 176.53 0.30 1 547 52 52 GLY CA C 47.60 0.30 1 548 52 52 GLY N N 106.18 0.30 1 549 53 53 ASP H H 8.25 0.02 1 550 53 53 ASP HA H 4.59 0.02 1 551 53 53 ASP HB2 H 2.77 0.02 2 552 53 53 ASP HB3 H 2.93 0.02 2 553 53 53 ASP CA C 57.23 0.30 1 554 53 53 ASP CB C 40.63 0.30 1 555 53 53 ASP N N 122.55 0.30 1 556 54 54 MET H H 8.17 0.02 1 557 54 54 MET HA H 4.34 0.02 1 558 54 54 MET HB2 H 2.17 0.02 2 559 54 54 MET HB3 H 2.48 0.02 2 560 54 54 MET HE H 1.99 0.02 1 561 54 54 MET HG2 H 2.76 0.02 2 562 54 54 MET HG3 H 2.87 0.02 2 563 54 54 MET C C 177.42 0.30 1 564 54 54 MET CA C 59.65 0.30 1 565 54 54 MET CB C 32.49 0.30 1 566 54 54 MET CE C 18.99 0.30 1 567 54 54 MET CG C 33.24 0.30 1 568 54 54 MET N N 121.49 0.30 1 569 55 55 TYR H H 9.28 0.02 1 570 55 55 TYR HA H 4.33 0.02 1 571 55 55 TYR HB2 H 3.10 0.02 2 572 55 55 TYR HB3 H 3.52 0.02 2 573 55 55 TYR HD1 H 6.54 0.02 3 574 55 55 TYR HE1 H 5.95 0.02 3 575 55 55 TYR C C 177.72 0.30 1 576 55 55 TYR CA C 62.16 0.30 1 577 55 55 TYR CB C 38.99 0.30 1 578 55 55 TYR CD1 C 132.47 0.30 3 579 55 55 TYR CE1 C 116.75 0.30 3 580 55 55 TYR N N 120.84 0.30 1 581 56 56 GLU H H 8.09 0.02 1 582 56 56 GLU HA H 4.27 0.02 1 583 56 56 GLU HB2 H 2.18 0.02 2 584 56 56 GLU HB3 H 2.22 0.02 2 585 56 56 GLU HG2 H 2.56 0.02 2 586 56 56 GLU C C 178.44 0.30 1 587 56 56 GLU CA C 58.25 0.30 1 588 56 56 GLU CB C 30.24 0.30 1 589 56 56 GLU CG C 36.24 0.30 1 590 56 56 GLU N N 114.61 0.30 1 591 57 57 SER H H 8.11 0.02 1 592 57 57 SER HA H 4.39 0.02 1 593 57 57 SER HB2 H 3.95 0.02 2 594 57 57 SER HB3 H 3.98 0.02 2 595 57 57 SER C C 175.51 0.30 1 596 57 57 SER CA C 60.74 0.30 1 597 57 57 SER CB C 64.66 0.30 1 598 57 57 SER N N 112.86 0.30 1 599 58 58 ALA H H 8.21 0.02 1 600 58 58 ALA HA H 4.21 0.02 1 601 58 58 ALA HB H 1.59 0.02 1 602 58 58 ALA C C 178.15 0.30 1 603 58 58 ALA CA C 53.09 0.30 1 604 58 58 ALA CB C 19.34 0.30 1 605 58 58 ALA N N 124.00 0.30 1 606 59 59 ASN H H 9.18 0.02 1 607 59 59 ASN HA H 5.10 0.02 1 608 59 59 ASN HB2 H 2.79 0.02 2 609 59 59 ASN HB3 H 2.99 0.02 2 610 59 59 ASN HD21 H 7.08 0.02 2 611 59 59 ASN HD22 H 8.10 0.02 2 612 59 59 ASN C C 173.99 0.30 1 613 59 59 ASN CA C 53.31 0.30 1 614 59 59 ASN CB C 40.38 0.30 1 615 59 59 ASN N N 117.39 0.30 1 616 59 59 ASN ND2 N 116.38 0.30 1 617 60 60 SER H H 6.93 0.02 1 618 60 60 SER HA H 3.73 0.02 1 619 60 60 SER HB2 H 3.92 0.02 2 620 60 60 SER C C 171.86 0.30 1 621 60 60 SER CA C 56.82 0.30 1 622 60 60 SER CB C 65.00 0.30 1 623 60 60 SER N N 111.54 0.30 1 624 61 61 ARG H H 8.71 0.02 1 625 61 61 ARG HA H 3.22 0.02 1 626 61 61 ARG HB2 H 1.84 0.02 2 627 61 61 ARG HB3 H 1.95 0.02 2 628 61 61 ARG HD2 H 3.23 0.02 2 629 61 61 ARG HD3 H 3.39 0.02 2 630 61 61 ARG HG2 H 1.56 0.02 2 631 61 61 ARG HG3 H 1.62 0.02 2 632 61 61 ARG C C 176.92 0.30 1 633 61 61 ARG CA C 58.75 0.30 1 634 61 61 ARG CB C 29.99 0.30 1 635 61 61 ARG CD C 43.75 0.30 1 636 61 61 ARG CG C 27.43 0.30 1 637 61 61 ARG N N 121.89 0.30 1 638 62 62 ASP H H 8.11 0.02 1 639 62 62 ASP HA H 4.33 0.02 1 640 62 62 ASP HB2 H 2.51 0.02 2 641 62 62 ASP C C 178.71 0.30 1 642 62 62 ASP CA C 57.25 0.30 1 643 62 62 ASP CB C 40.24 0.30 1 644 62 62 ASP N N 116.62 0.30 1 645 63 63 GLU H H 7.78 0.02 1 646 63 63 GLU HA H 4.03 0.02 1 647 63 63 GLU HB2 H 1.92 0.02 2 648 63 63 GLU HG2 H 2.20 0.02 2 649 63 63 GLU HG3 H 2.37 0.02 2 650 63 63 GLU C C 177.11 0.30 1 651 63 63 GLU CA C 59.64 0.30 1 652 63 63 GLU CB C 30.26 0.30 1 653 63 63 GLU CG C 36.49 0.30 1 654 63 63 GLU N N 121.10 0.30 1 655 64 64 TYR H H 7.30 0.02 1 656 64 64 TYR HA H 4.01 0.02 1 657 64 64 TYR HB2 H 2.64 0.02 2 658 64 64 TYR HB3 H 2.82 0.02 2 659 64 64 TYR HD1 H 6.87 0.02 3 660 64 64 TYR HE1 H 6.86 0.02 3 661 64 64 TYR C C 176.11 0.30 1 662 64 64 TYR CA C 60.75 0.30 1 663 64 64 TYR CB C 38.74 0.30 1 664 64 64 TYR CD1 C 133.20 0.30 3 665 64 64 TYR CE1 C 118.17 0.30 3 666 64 64 TYR N N 121.69 0.30 1 667 65 65 TYR H H 8.24 0.02 1 668 65 65 TYR HA H 4.05 0.02 1 669 65 65 TYR HB2 H 3.10 0.02 2 670 65 65 TYR HB3 H 3.13 0.02 2 671 65 65 TYR HD1 H 7.19 0.02 3 672 65 65 TYR HE1 H 6.92 0.02 3 673 65 65 TYR C C 178.90 0.30 1 674 65 65 TYR CA C 59.71 0.30 1 675 65 65 TYR CB C 37.46 0.30 1 676 65 65 TYR CD1 C 131.78 0.30 3 677 65 65 TYR CE1 C 118.17 0.30 3 678 65 65 TYR N N 115.63 0.30 1 679 66 66 HIS H H 8.38 0.02 1 680 66 66 HIS HA H 4.39 0.02 1 681 66 66 HIS HB2 H 3.34 0.02 2 682 66 66 HIS HB3 H 3.42 0.02 2 683 66 66 HIS C C 177.20 0.30 1 684 66 66 HIS CA C 59.82 0.30 1 685 66 66 HIS CB C 28.67 0.30 1 686 66 66 HIS N N 118.29 0.30 1 687 67 67 LEU H H 9.03 0.02 1 688 67 67 LEU HA H 4.00 0.02 1 689 67 67 LEU HB2 H 1.58 0.02 2 690 67 67 LEU HB3 H 2.15 0.02 2 691 67 67 LEU HD1 H 0.98 0.02 2 692 67 67 LEU HD2 H 1.03 0.02 2 693 67 67 LEU HG H 2.06 0.02 1 694 67 67 LEU C C 180.82 0.30 1 695 67 67 LEU CA C 58.24 0.30 1 696 67 67 LEU CB C 42.00 0.30 1 697 67 67 LEU CD1 C 22.49 0.30 1 698 67 67 LEU CD2 C 25.99 0.30 1 699 67 67 LEU CG C 26.99 0.30 1 700 67 67 LEU N N 121.03 0.30 1 701 68 68 LEU H H 7.85 0.02 1 702 68 68 LEU HA H 3.85 0.02 1 703 68 68 LEU HB2 H 1.36 0.02 2 704 68 68 LEU HB3 H 1.75 0.02 2 705 68 68 LEU HD1 H 0.79 0.02 2 706 68 68 LEU HD2 H 0.59 0.02 2 707 68 68 LEU HG H 1.64 0.02 1 708 68 68 LEU C C 178.25 0.30 1 709 68 68 LEU CA C 58.03 0.30 1 710 68 68 LEU CB C 41.42 0.30 1 711 68 68 LEU CD1 C 24.99 0.30 1 712 68 68 LEU CD2 C 25.99 0.30 1 713 68 68 LEU CG C 27.64 0.30 1 714 68 68 LEU N N 121.49 0.30 1 715 69 69 ALA H H 8.39 0.02 1 716 69 69 ALA HA H 3.91 0.02 1 717 69 69 ALA HB H 1.46 0.02 1 718 69 69 ALA C C 180.42 0.30 1 719 69 69 ALA CA C 55.62 0.30 1 720 69 69 ALA CB C 18.39 0.30 1 721 69 69 ALA N N 121.22 0.30 1 722 70 70 GLU H H 8.37 0.02 1 723 70 70 GLU HA H 4.04 0.02 1 724 70 70 GLU HB2 H 2.06 0.02 2 725 70 70 GLU HG2 H 2.28 0.02 2 726 70 70 GLU C C 178.63 0.30 1 727 70 70 GLU CA C 59.55 0.30 1 728 70 70 GLU CB C 29.85 0.30 1 729 70 70 GLU CG C 36.72 0.30 1 730 70 70 GLU N N 117.58 0.30 1 731 71 71 LYS H H 7.84 0.02 1 732 71 71 LYS HA H 4.19 0.02 1 733 71 71 LYS HB2 H 1.95 0.02 2 734 71 71 LYS HB3 H 2.07 0.02 2 735 71 71 LYS HD2 H 1.95 0.02 2 736 71 71 LYS HE2 H 2.91 0.02 2 737 71 71 LYS HE3 H 2.98 0.02 2 738 71 71 LYS HG2 H 1.48 0.02 2 739 71 71 LYS C C 178.51 0.30 1 740 71 71 LYS CA C 58.24 0.30 1 741 71 71 LYS CB C 32.21 0.30 1 742 71 71 LYS CD C 28.49 0.30 1 743 71 71 LYS CE C 42.30 0.30 1 744 71 71 LYS CG C 24.24 0.30 1 745 71 71 LYS N N 120.71 0.30 1 746 72 72 ILE H H 8.44 0.02 1 747 72 72 ILE HA H 3.45 0.02 1 748 72 72 ILE HB H 1.87 0.02 1 749 72 72 ILE HD1 H 0.73 0.02 1 750 72 72 ILE HG12 H 0.80 0.02 1 751 72 72 ILE HG13 H 1.85 0.02 1 752 72 72 ILE HG2 H 0.85 0.02 1 753 72 72 ILE C C 177.19 0.30 1 754 72 72 ILE CA C 66.69 0.30 1 755 72 72 ILE CB C 38.16 0.30 1 756 72 72 ILE CD1 C 13.62 0.30 1 757 72 72 ILE CG1 C 31.41 0.30 1 758 72 72 ILE CG2 C 16.74 0.30 1 759 72 72 ILE N N 119.54 0.30 1 760 73 73 TYR H H 8.11 0.02 1 761 73 73 TYR HA H 4.36 0.02 1 762 73 73 TYR HB2 H 3.14 0.02 2 763 73 73 TYR HB3 H 3.20 0.02 2 764 73 73 TYR HD1 H 7.18 0.02 3 765 73 73 TYR HE1 H 6.81 0.02 3 766 73 73 TYR C C 178.39 0.30 1 767 73 73 TYR CA C 61.16 0.30 1 768 73 73 TYR CB C 38.20 0.30 1 769 73 73 TYR CD1 C 133.20 0.30 3 770 73 73 TYR CE1 C 117.97 0.30 3 771 73 73 TYR N N 119.56 0.30 1 772 74 74 LYS H H 8.20 0.02 1 773 74 74 LYS HA H 3.90 0.02 1 774 74 74 LYS HB2 H 2.03 0.02 2 775 74 74 LYS HB3 H 2.08 0.02 2 776 74 74 LYS HD2 H 1.76 0.02 2 777 74 74 LYS HE2 H 3.02 0.02 2 778 74 74 LYS HG2 H 1.52 0.02 2 779 74 74 LYS HG3 H 1.77 0.02 2 780 74 74 LYS C C 179.95 0.30 1 781 74 74 LYS CA C 59.91 0.30 1 782 74 74 LYS CB C 32.81 0.30 1 783 74 74 LYS CD C 29.49 0.30 1 784 74 74 LYS CE C 42.03 0.30 1 785 74 74 LYS CG C 25.74 0.30 1 786 74 74 LYS N N 119.15 0.30 1 787 75 75 ILE H H 8.64 0.02 1 788 75 75 ILE HA H 3.57 0.02 1 789 75 75 ILE HB H 1.99 0.02 1 790 75 75 ILE HD1 H 0.91 0.02 1 791 75 75 ILE HG12 H 1.08 0.02 1 792 75 75 ILE HG13 H 2.02 0.02 1 793 75 75 ILE HG2 H 0.85 0.02 1 794 75 75 ILE C C 176.98 0.30 1 795 75 75 ILE CA C 66.46 0.30 1 796 75 75 ILE CB C 38.34 0.30 1 797 75 75 ILE CD1 C 14.49 0.30 1 798 75 75 ILE CG1 C 30.24 0.30 1 799 75 75 ILE CG2 C 18.24 0.30 1 800 75 75 ILE N N 121.50 0.30 1 801 76 76 GLN H H 8.49 0.02 1 802 76 76 GLN HA H 3.97 0.02 1 803 76 76 GLN HB2 H 1.99 0.02 2 804 76 76 GLN HB3 H 2.36 0.02 2 805 76 76 GLN HE21 H 6.68 0.02 2 806 76 76 GLN HE22 H 7.41 0.02 2 807 76 76 GLN HG2 H 2.51 0.02 2 808 76 76 GLN HG3 H 2.71 0.02 2 809 76 76 GLN C C 177.18 0.30 1 810 76 76 GLN CA C 59.68 0.30 1 811 76 76 GLN CB C 28.54 0.30 1 812 76 76 GLN CG C 34.24 0.30 1 813 76 76 GLN N N 117.51 0.30 1 814 76 76 GLN NE2 N 110.62 0.30 1 815 77 77 LYS H H 8.04 0.02 1 816 77 77 LYS HA H 4.02 0.02 1 817 77 77 LYS HB2 H 1.77 0.02 2 818 77 77 LYS HD2 H 1.57 0.02 2 819 77 77 LYS HE2 H 2.82 0.02 2 820 77 77 LYS HE3 H 2.94 0.02 2 821 77 77 LYS HG2 H 1.24 0.02 2 822 77 77 LYS HG3 H 1.32 0.02 2 823 77 77 LYS C C 179.20 0.30 1 824 77 77 LYS CA C 58.78 0.30 1 825 77 77 LYS CB C 31.96 0.30 1 826 77 77 LYS CD C 27.49 0.30 1 827 77 77 LYS CE C 41.77 0.30 1 828 77 77 LYS CG C 24.24 0.30 1 829 77 77 LYS N N 119.04 0.30 1 830 78 78 GLU H H 8.19 0.02 1 831 78 78 GLU HA H 4.08 0.02 1 832 78 78 GLU HB2 H 1.96 0.02 2 833 78 78 GLU HB3 H 2.07 0.02 2 834 78 78 GLU HG2 H 2.20 0.02 2 835 78 78 GLU HG3 H 2.39 0.02 2 836 78 78 GLU C C 179.40 0.30 1 837 78 78 GLU CA C 59.53 0.30 1 838 78 78 GLU CB C 29.30 0.30 1 839 78 78 GLU CG C 36.49 0.30 1 840 78 78 GLU N N 121.29 0.30 1 841 79 79 LEU H H 8.90 0.02 1 842 79 79 LEU HA H 4.04 0.02 1 843 79 79 LEU HB2 H 1.71 0.02 2 844 79 79 LEU HB3 H 1.97 0.02 2 845 79 79 LEU HD1 H 0.98 0.02 2 846 79 79 LEU HD2 H 0.96 0.02 2 847 79 79 LEU HG H 1.54 0.02 1 848 79 79 LEU C C 176.72 0.30 1 849 79 79 LEU CA C 58.41 0.30 1 850 79 79 LEU CB C 41.17 0.30 1 851 79 79 LEU CD1 C 23.74 0.30 1 852 79 79 LEU CD2 C 25.49 0.30 1 853 79 79 LEU CG C 26.99 0.30 1 854 79 79 LEU N N 121.57 0.30 1 855 80 80 GLU H H 7.89 0.02 1 856 80 80 GLU HA H 4.03 0.02 1 857 80 80 GLU HB2 H 2.17 0.02 2 858 80 80 GLU HG2 H 2.41 0.02 2 859 80 80 GLU C C 179.29 0.30 1 860 80 80 GLU CA C 59.66 0.30 1 861 80 80 GLU CB C 29.45 0.30 1 862 80 80 GLU N N 118.41 0.30 1 863 81 81 GLU H H 7.80 0.02 1 864 81 81 GLU HA H 4.03 0.02 1 865 81 81 GLU HB2 H 2.12 0.02 2 866 81 81 GLU HB3 H 2.20 0.02 2 867 81 81 GLU HG2 H 2.30 0.02 2 868 81 81 GLU HG3 H 2.41 0.02 2 869 81 81 GLU C C 179.59 0.30 1 870 81 81 GLU CA C 59.52 0.30 1 871 81 81 GLU CB C 29.41 0.30 1 872 81 81 GLU CG C 35.99 0.30 1 873 81 81 GLU N N 118.76 0.30 1 874 82 82 LYS H H 8.22 0.02 1 875 82 82 LYS HA H 4.09 0.02 1 876 82 82 LYS HB2 H 1.83 0.02 2 877 82 82 LYS HB3 H 2.03 0.02 2 878 82 82 LYS HD2 H 1.65 0.02 2 879 82 82 LYS HD3 H 1.74 0.02 2 880 82 82 LYS HE2 H 3.02 0.02 2 881 82 82 LYS HG2 H 1.56 0.02 2 882 82 82 LYS C C 179.71 0.30 1 883 82 82 LYS CA C 58.75 0.30 1 884 82 82 LYS CB C 32.49 0.30 1 885 82 82 LYS CD C 28.99 0.30 1 886 82 82 LYS CE C 42.03 0.30 1 887 82 82 LYS CG C 25.74 0.30 1 888 82 82 LYS N N 120.39 0.30 1 889 83 83 ARG H H 8.42 0.02 1 890 83 83 ARG HA H 4.02 0.02 1 891 83 83 ARG HB2 H 1.91 0.02 2 892 83 83 ARG HD2 H 3.15 0.02 2 893 83 83 ARG HD3 H 3.18 0.02 2 894 83 83 ARG HG2 H 1.65 0.02 2 895 83 83 ARG C C 176.69 0.30 1 896 83 83 ARG CA C 59.56 0.30 1 897 83 83 ARG CB C 30.61 0.30 1 898 83 83 ARG CD C 43.50 0.30 1 899 83 83 ARG CG C 28.56 0.30 1 900 83 83 ARG N N 118.69 0.30 1 901 84 84 ARG H H 7.92 0.02 1 902 84 84 ARG HA H 4.18 0.02 1 903 84 84 ARG HB2 H 1.94 0.02 2 904 84 84 ARG HD2 H 3.21 0.02 2 905 84 84 ARG HE H 7.28 0.02 1 906 84 84 ARG HG2 H 1.70 0.02 2 907 84 84 ARG HG3 H 1.81 0.02 2 908 84 84 ARG C C 177.56 0.30 1 909 84 84 ARG CA C 58.39 0.30 1 910 84 84 ARG CB C 30.48 0.30 1 911 84 84 ARG CD C 43.50 0.30 1 912 84 84 ARG CG C 27.49 0.30 1 913 84 84 ARG N N 118.29 0.30 1 914 84 84 ARG NE N 109.21 0.30 1 915 85 85 SER H H 7.85 0.02 1 916 85 85 SER HA H 4.41 0.02 1 917 85 85 SER HB2 H 3.98 0.02 2 918 85 85 SER C C 174.26 0.30 1 919 85 85 SER CA C 59.70 0.30 1 920 85 85 SER CB C 63.91 0.30 1 921 85 85 SER N N 114.02 0.30 1 922 86 86 ARG H H 7.58 0.02 1 923 86 86 ARG HA H 4.36 0.02 1 924 86 86 ARG HB2 H 1.79 0.02 2 925 86 86 ARG HB3 H 1.96 0.02 2 926 86 86 ARG HD2 H 3.18 0.02 2 927 86 86 ARG HE H 7.27 0.02 1 928 86 86 ARG HG2 H 1.69 0.02 2 929 86 86 ARG C C 175.22 0.30 1 930 86 86 ARG CA C 56.25 0.30 1 931 86 86 ARG CB C 30.85 0.30 1 932 86 86 ARG CD C 43.50 0.30 1 933 86 86 ARG CG C 27.24 0.30 1 934 86 86 ARG N N 121.51 0.30 1 935 86 86 ARG NE N 109.53 0.30 1 936 87 87 LEU H H 7.61 0.02 1 937 87 87 LEU HA H 4.17 0.02 1 938 87 87 LEU HB2 H 1.56 0.02 2 939 87 87 LEU HB3 H 1.65 0.02 2 940 87 87 LEU HD1 H 0.86 0.02 2 941 87 87 LEU HD2 H 0.92 0.02 2 942 87 87 LEU HG H 1.68 0.02 1 943 87 87 LEU CA C 57.00 0.30 1 944 87 87 LEU CB C 43.45 0.30 1 945 87 87 LEU CD1 C 23.24 0.30 1 946 87 87 LEU CD2 C 25.24 0.30 1 947 87 87 LEU CG C 26.74 0.30 1 948 87 87 LEU N N 127.99 0.30 1 stop_ save_ save_chemical_shift_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCACB' '3D HCCH-TOCSY' '3D H(CCO)NH' '3D 1H-13C NOESY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_KIX_ETAD1_1 stop_ _Sample_conditions_label $condition_KIX_ETAD1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ETAD1 _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 89 2 SER HA H 4.57 0.02 1 2 89 2 SER HB2 H 3.93 0.02 2 3 89 2 SER C C 175.08 0.30 1 4 89 2 SER CA C 58.65 0.30 1 5 89 2 SER CB C 64.16 0.30 1 6 90 3 GLY H H 8.73 0.02 1 7 90 3 GLY HA2 H 4.04 0.02 2 8 90 3 GLY HA3 H 4.81 0.02 2 9 90 3 GLY C C 174.56 0.30 1 10 90 3 GLY CA C 45.90 0.30 1 11 90 3 GLY N N 111.77 0.30 1 12 91 4 THR H H 8.20 0.02 1 13 91 4 THR HA H 4.82 0.02 1 14 91 4 THR HB H 4.32 0.02 1 15 91 4 THR HG2 H 1.25 0.02 1 16 91 4 THR C C 174.42 0.30 1 17 91 4 THR CA C 62.61 0.30 1 18 91 4 THR CB C 69.94 0.30 1 19 91 4 THR CG2 C 21.87 0.30 1 20 91 4 THR N N 114.87 0.30 1 21 92 5 ASP H H 8.51 0.02 1 22 92 5 ASP HA H 4.77 0.02 1 23 92 5 ASP HB2 H 2.69 0.02 2 24 92 5 ASP HB3 H 2.96 0.02 2 25 92 5 ASP C C 176.44 0.30 1 26 92 5 ASP CA C 54.48 0.30 1 27 92 5 ASP CB C 40.99 0.30 1 28 92 5 ASP N N 124.15 0.30 1 29 93 6 LYS H H 8.49 0.02 1 30 93 6 LYS HA H 4.07 0.02 1 31 93 6 LYS HB2 H 1.89 0.02 2 32 93 6 LYS HE2 H 3.04 0.02 2 33 93 6 LYS HG2 H 1.49 0.02 2 34 93 6 LYS HZ H 7.65 0.02 1 35 93 6 LYS C C 177.44 0.30 1 36 93 6 LYS CA C 58.80 0.30 1 37 93 6 LYS CB C 32.71 0.30 1 38 93 6 LYS CD C 28.89 0.30 1 39 93 6 LYS CE C 42.43 0.30 1 40 93 6 LYS CG C 24.91 0.30 1 41 93 6 LYS N N 125.87 0.30 1 42 94 7 GLU H H 8.19 0.02 1 43 94 7 GLU HA H 4.07 0.02 1 44 94 7 GLU HB2 H 2.01 0.02 2 45 94 7 GLU HB3 H 2.19 0.02 2 46 94 7 GLU HG2 H 2.37 0.02 2 47 94 7 GLU C C 178.99 0.30 1 48 94 7 GLU CA C 59.45 0.30 1 49 94 7 GLU CB C 30.01 0.30 1 50 94 7 GLU CG C 36.94 0.30 1 51 94 7 GLU N N 118.99 0.30 1 52 95 8 LEU H H 7.62 0.02 1 53 95 8 LEU HA H 3.67 0.02 1 54 95 8 LEU HB2 H 1.53 0.02 2 55 95 8 LEU HB3 H 1.77 0.02 2 56 95 8 LEU HD1 H 0.87 0.02 2 57 95 8 LEU HD2 H 1.01 0.02 2 58 95 8 LEU C C 178.05 0.30 1 59 95 8 LEU CA C 57.34 0.30 1 60 95 8 LEU CB C 40.63 0.30 1 61 95 8 LEU CG C 25.98 0.30 1 62 95 8 LEU N N 119.33 0.30 1 63 96 9 SER H H 8.17 0.02 1 64 96 9 SER HA H 3.96 0.02 1 65 96 9 SER C C 176.58 0.30 1 66 96 9 SER CA C 62.55 0.30 1 67 96 9 SER CB C 65.77 0.30 1 68 96 9 SER N N 114.52 0.30 1 69 97 10 ASP H H 8.24 0.02 1 70 97 10 ASP HA H 4.45 0.02 1 71 97 10 ASP HB2 H 2.81 0.02 2 72 97 10 ASP C C 179.74 0.30 1 73 97 10 ASP CA C 57.32 0.30 1 74 97 10 ASP CB C 40.32 0.30 1 75 97 10 ASP N N 119.68 0.30 1 76 98 11 LEU H H 7.75 0.02 1 77 98 11 LEU HA H 4.25 0.02 1 78 98 11 LEU HB2 H 1.96 0.02 2 79 98 11 LEU HD1 H 0.64 0.02 2 80 98 11 LEU HD2 H 0.86 0.02 2 81 98 11 LEU HG H 1.31 0.02 1 82 98 11 LEU C C 178.96 0.30 1 83 98 11 LEU CA C 58.11 0.30 1 84 98 11 LEU CB C 42.38 0.30 1 85 98 11 LEU N N 122.43 0.30 1 86 99 12 LEU H H 8.62 0.02 1 87 99 12 LEU HA H 4.25 0.02 1 88 99 12 LEU HB2 H 1.96 0.02 2 89 99 12 LEU HD1 H 0.87 0.02 2 90 99 12 LEU HD2 H 0.93 0.02 2 91 99 12 LEU HG H 1.30 0.02 1 92 99 12 LEU C C 178.66 0.30 1 93 99 12 LEU CA C 57.53 0.30 1 94 99 12 LEU CB C 42.08 0.30 1 95 99 12 LEU CG C 26.77 0.30 1 96 99 12 LEU N N 119.33 0.30 1 97 100 13 ASP H H 8.30 0.02 1 98 100 13 ASP HA H 4.43 0.02 1 99 100 13 ASP HB2 H 2.70 0.02 2 100 100 13 ASP HB3 H 2.93 0.02 2 101 100 13 ASP C C 178.36 0.30 1 102 100 13 ASP CA C 57.32 0.30 1 103 100 13 ASP CB C 40.70 0.30 1 104 100 13 ASP N N 120.71 0.30 1 105 101 14 PHE H H 7.42 0.02 1 106 101 14 PHE HA H 4.63 0.02 1 107 101 14 PHE HB2 H 3.34 0.02 2 108 101 14 PHE HB3 H 3.48 0.02 2 109 101 14 PHE HE1 H 7.25 0.02 3 110 101 14 PHE C C 176.11 0.30 1 111 101 14 PHE CA C 59.47 0.30 1 112 101 14 PHE CB C 38.98 0.30 1 113 101 14 PHE N N 120.37 0.30 1 114 102 15 SER H H 8.23 0.02 1 115 102 15 SER HA H 3.91 0.02 1 116 102 15 SER HB2 H 3.70 0.02 2 117 102 15 SER C C 177.50 0.30 1 118 102 15 SER CA C 59.94 0.30 1 119 102 15 SER CB C 63.88 0.30 1 120 102 15 SER N N 113.49 0.30 1 121 103 16 ALA H H 8.60 0.02 1 122 103 16 ALA HA H 3.97 0.02 1 123 103 16 ALA HB H 1.39 0.02 1 124 103 16 ALA C C 178.35 0.30 1 125 103 16 ALA CA C 54.36 0.30 1 126 103 16 ALA CB C 18.58 0.30 1 127 103 16 ALA N N 120.02 0.30 1 128 104 17 MET H H 7.56 0.02 1 129 104 17 MET HA H 4.13 0.02 1 130 104 17 MET HB2 H 2.00 0.02 2 131 104 17 MET C C 176.24 0.30 1 132 104 17 MET CA C 57.17 0.30 1 133 104 17 MET CB C 32.63 0.30 1 134 104 17 MET CG C 32.10 0.30 1 135 104 17 MET N N 115.21 0.30 1 136 105 18 PHE H H 7.66 0.02 1 137 105 18 PHE HA H 4.64 0.02 1 138 105 18 PHE HB2 H 2.78 0.02 2 139 105 18 PHE HB3 H 3.40 0.02 2 140 105 18 PHE HD1 H 7.32 0.02 3 141 105 18 PHE C C 174.73 0.30 1 142 105 18 PHE CA C 58.52 0.30 1 143 105 18 PHE CB C 40.64 0.30 1 144 105 18 PHE N N 118.99 0.30 1 145 106 19 SER H H 7.83 0.02 1 146 106 19 SER HA H 4.33 0.02 1 147 106 19 SER HB2 H 3.83 0.02 2 148 106 19 SER CA C 60.34 0.30 1 149 106 19 SER CB C 65.36 0.30 1 150 106 19 SER N N 122.08 0.30 1 stop_ save_