data_18314 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of FOXO3a transactivation domains (CR2C-CR3) in complex with CBP KIX domain (2b3l conformation) ; _BMRB_accession_number 18314 _BMRB_flat_file_name bmr18314.str _Entry_type original _Submission_date 2012-03-06 _Accession_date 2012-03-06 _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 Wang Feng . . 2 Marshall Christopher B. . 3 Yamamoto Kazuo . . 4 Li Guang-Yao . . 5 Gasmi-Seabrook Genevieve 'M. C.' . 6 Okada Hitoshi . . 7 Mak Tak W. . 8 Ikura Mitsuhiko . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 726 "13C chemical shifts" 512 "15N chemical shifts" 124 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-05-08 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 18315 'FOXO3a transactivation domains (CR2C-CR3)' stop_ _Original_release_date 2012-05-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structures of KIX domain of CBP in complex with two FOXO3a transactivation domains reveal promiscuity and plasticity in coactivator recruitment.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22474372 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Feng . . 2 Marshall Christopher B. . 3 Yamamoto Kazuo . . 4 Li Guang-Yao . . 5 Gasmi-Seabrook Genevieve M.C. . 6 Okada Hitoshi . . 7 Mak Tak W. . 8 Ikura Mitsuhiko . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 109 _Journal_issue 16 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6078 _Page_last 6083 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name FOXO3a _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FOXO3a $FOXO3a KIX $KIX 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_FOXO3a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 10353.954 _Mol_thiol_state 'all free' _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 1 GLY 2 2 VAL 3 3 ARG 4 4 LYS 5 5 GLY 6 6 TRP 7 7 HIS 8 8 GLU 9 9 HIS 10 10 VAL 11 11 THR 12 12 GLN 13 13 ASP 14 14 LEU 15 15 ARG 16 16 SER 17 17 HIS 18 18 LEU 19 19 VAL 20 20 HIS 21 21 LYS 22 22 LEU 23 23 VAL 24 24 GLN 25 25 ALA 26 26 ILE 27 27 PHE 28 28 PRO 29 29 THR 30 30 PRO 31 31 ASP 32 32 PRO 33 33 ALA 34 34 ALA 35 35 LEU 36 36 LYS 37 37 ASP 38 38 ARG 39 39 ARG 40 40 MET 41 41 GLU 42 42 ASN 43 43 LEU 44 44 VAL 45 45 ALA 46 46 TYR 47 47 ALA 48 48 LYS 49 49 LYS 50 50 VAL 51 51 GLU 52 52 GLY 53 53 ASP 54 54 MET 55 55 TYR 56 56 GLU 57 57 SER 58 58 ALA 59 59 ASN 60 60 SER 61 61 ARG 62 62 ASP 63 63 GLU 64 64 TYR 65 65 TYR 66 66 HIS 67 67 LEU 68 68 LEU 69 69 ALA 70 70 GLU 71 71 LYS 72 72 ILE 73 73 TYR 74 74 LYS 75 75 ILE 76 76 GLN 77 77 LYS 78 78 GLU 79 79 LEU 80 80 GLU 81 81 GLU 82 82 LYS 83 83 ARG 84 84 ARG 85 85 SER 86 86 ARG 87 87 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16851 KIX 100.00 87 100.00 100.00 7.24e-56 BMRB 18315 KIX 100.00 87 100.00 100.00 7.24e-56 BMRB 18694 KIX_1 100.00 87 100.00 100.00 7.24e-56 BMRB 18695 KIX_1 100.00 87 100.00 100.00 7.24e-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 1.51e-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 7.24e-56 PDB 2AGH "Structural Basis For Cooperative Transcription Factor Binding To The Cbp Coactivator" 100.00 87 100.00 100.00 7.24e-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 7.24e-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 7.24e-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 7.24e-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 7.24e-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 7.24e-56 DBJ BAE06125 "CREBBP variant protein [Homo sapiens]" 100.00 2472 100.00 100.00 3.52e-51 DBJ BAG65526 "unnamed protein product [Homo sapiens]" 100.00 1198 100.00 100.00 1.70e-50 DBJ BAI45616 "CREB binding protein [synthetic construct]" 100.00 2442 100.00 100.00 3.60e-51 GB AAB28651 "CREB-binding protein [Mus sp.]" 100.00 2441 98.85 100.00 7.94e-51 GB AAC08447 "CBP [Homo sapiens]" 100.00 555 100.00 100.00 6.33e-55 GB AAC51331 "CREB-binding protein [Homo sapiens]" 100.00 2442 100.00 100.00 3.60e-51 GB AAC51770 "CREB-binding protein [Homo sapiens]" 100.00 2442 100.00 100.00 3.60e-51 GB AAH72594 "Crebbp protein, partial [Mus musculus]" 100.00 1589 100.00 100.00 1.47e-51 PRF 1923401A "protein CBP" 100.00 2441 97.70 98.85 1.01e-49 REF NP_001020603 "CREB-binding protein [Mus musculus]" 100.00 2441 100.00 100.00 3.85e-51 REF NP_001073315 "CREB-binding protein isoform b [Homo sapiens]" 100.00 2404 100.00 100.00 3.57e-51 REF NP_001157494 "CREB-binding protein [Bos taurus]" 100.00 2435 98.85 98.85 2.39e-50 REF NP_001247644 "CREB-binding protein [Macaca mulatta]" 100.00 2442 100.00 100.00 3.49e-51 REF NP_004371 "CREB-binding protein isoform a [Homo sapiens]" 100.00 2442 100.00 100.00 3.60e-51 SP P45481 "RecName: Full=CREB-binding protein" 100.00 2441 100.00 100.00 3.85e-51 SP Q6JHU9 "RecName: Full=CREB-binding protein" 100.00 2442 100.00 100.00 3.49e-51 SP Q92793 "RecName: Full=CREB-binding protein" 100.00 2442 100.00 100.00 3.60e-51 TPG DAA15549 "TPA: CREB binding protein [Bos taurus]" 100.00 2435 98.85 98.85 2.39e-50 stop_ save_ save_KIX _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 5208.538 _Mol_thiol_state 'all free' _Details . _Residue_count 52 _Mol_residue_sequence ; GSMSHYGNQTLQDLLTSDSL SHSDGGGSGGGSGGGSLECD MESIIRSELMDA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 101 GLY 2 102 SER 3 103 MET 4 104 SER 5 105 HIS 6 106 TYR 7 107 GLY 8 108 ASN 9 109 GLN 10 110 THR 11 111 LEU 12 112 GLN 13 113 ASP 14 114 LEU 15 115 LEU 16 116 THR 17 117 SER 18 118 ASP 19 119 SER 20 120 LEU 21 121 SER 22 122 HIS 23 123 SER 24 124 ASP 25 125 GLY 26 126 GLY 27 127 GLY 28 128 SER 29 129 GLY 30 130 GLY 31 131 GLY 32 132 SER 33 133 GLY 34 134 GLY 35 135 GLY 36 136 SER 37 137 LEU 38 138 GLU 39 139 CYS 40 140 ASP 41 141 MET 42 142 GLU 43 143 SER 44 144 ILE 45 145 ILE 46 146 ARG 47 147 SER 48 148 GLU 49 149 LEU 50 150 MET 51 151 ASP 52 152 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-04 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 18315 CR2C-CR3 100.00 52 100.00 100.00 2.64e-25 PDB 2LQH "Nmr Structure Of Foxo3a Transactivation Domains (Cr2c-Cr3) In Complex With Cbp Kix Domain (2b3l Conformation)" 100.00 52 100.00 100.00 2.64e-25 PDB 2LQI "Nmr Structure Of Foxo3a Transactivation Domains (Cr2c-Cr3) In Complex With Cbp Kix Domain (2l3b Conformation)" 100.00 52 100.00 100.00 2.64e-25 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $FOXO3a 'Hosue mouse' 10090 Eukaryota Metazoa Mus musculus $KIX Humans 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $FOXO3a 'recombinant technology' . Escherichia coli . pET21b $KIX 'recombinant technology' . Escherichia coli . pGEX4T-1 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 0.6 mM '[U-100% 13C; U-100% 15N]' $FOXO3a 0.6 mM 'natural abundance' MES 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $KIX 0.6 mM '[U-100% 13C; U-100% 15N]' $FOXO3a 0.6 mM 'natural abundance' MES 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FOXO3a 0.6 mM '[U-100% 13C; U-100% 15N]' $KIX 0.6 mM 'natural abundance' MES 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FOXO3a 0.6 mM '[U-100% 13C; U-100% 15N]' $KIX 0.6 mM 'natural abundance' MES 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 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_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_3D_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_4 save_ save_3D_HCCH-TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_4 save_ save_3D_1H-13C_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_4 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 6 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name FOXO3a _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 3.924 0.04 2 2 1 1 GLY HA3 H 3.924 0.04 2 3 1 1 GLY C C 167.446 0.4 1 4 1 1 GLY CA C 40.427 0.4 1 5 2 2 VAL H H 8.548 0.04 1 6 2 2 VAL HA H 4.209 0.04 1 7 2 2 VAL HB H 2.102 0.04 1 8 2 2 VAL HG1 H 0.972 0.04 2 9 2 2 VAL HG2 H 0.964 0.04 2 10 2 2 VAL C C 173.265 0.4 1 11 2 2 VAL CA C 59.306 0.4 1 12 2 2 VAL CB C 30.293 0.4 1 13 2 2 VAL CG1 C 17.765 0.4 2 14 2 2 VAL CG2 C 17.577 0.4 2 15 2 2 VAL N N 119.584 0.4 1 16 3 3 ARG H H 8.544 0.04 1 17 3 3 ARG HA H 4.426 0.04 1 18 3 3 ARG HB2 H 1.826 0.04 2 19 3 3 ARG HB3 H 1.826 0.04 2 20 3 3 ARG HG2 H 1.715 0.04 2 21 3 3 ARG HG3 H 1.579 0.04 2 22 3 3 ARG HD2 H 3.222 0.04 2 23 3 3 ARG HD3 H 3.222 0.04 2 24 3 3 ARG C C 173.364 0.4 1 25 3 3 ARG CA C 53.333 0.4 1 26 3 3 ARG CB C 28.043 0.4 1 27 3 3 ARG CG C 24.262 0.4 1 28 3 3 ARG CD C 40.646 0.4 1 29 3 3 ARG N N 125.487 0.4 1 30 4 4 LYS H H 8.078 0.04 1 31 4 4 LYS HA H 4.322 0.04 1 32 4 4 LYS HB2 H 1.298 0.04 2 33 4 4 LYS HB3 H 0.158 0.04 2 34 4 4 LYS HG2 H 1.289 0.04 2 35 4 4 LYS HG3 H 1.198 0.04 2 36 4 4 LYS HD2 H 1.775 0.04 2 37 4 4 LYS HD3 H 1.557 0.04 2 38 4 4 LYS HE2 H 3.041 0.04 2 39 4 4 LYS HE3 H 3.041 0.04 2 40 4 4 LYS C C 174.886 0.4 1 41 4 4 LYS CA C 51.775 0.4 1 42 4 4 LYS CB C 30.974 0.4 1 43 4 4 LYS CG C 22.716 0.4 1 44 4 4 LYS CD C 26.959 0.4 1 45 4 4 LYS CE C 39.883 0.4 1 46 4 4 LYS N N 122.802 0.4 1 47 5 5 GLY H H 8.757 0.04 1 48 5 5 GLY HA2 H 3.754 0.04 1 49 5 5 GLY HA3 H 3.994 0.04 1 50 5 5 GLY C C 173.904 0.4 1 51 5 5 GLY CA C 44.723 0.4 1 52 5 5 GLY N N 112.276 0.4 1 53 6 6 TRP H H 7.96 0.04 1 54 6 6 TRP HA H 4.554 0.04 1 55 6 6 TRP HB2 H 3.684 0.04 2 56 6 6 TRP HB3 H 3.204 0.04 2 57 6 6 TRP HD1 H 7.078 0.04 1 58 6 6 TRP HE1 H 9.166 0.04 1 59 6 6 TRP HE3 H 7.248 0.04 1 60 6 6 TRP HZ2 H 7.619 0.04 1 61 6 6 TRP HZ3 H 6.442 0.04 1 62 6 6 TRP C C 175.181 0.4 1 63 6 6 TRP CA C 55.224 0.4 1 64 6 6 TRP CB C 25.139 0.4 1 65 6 6 TRP N N 118.654 0.4 1 66 6 6 TRP NE1 N 128.93 0.4 1 67 7 7 HIS H H 6.987 0.04 1 68 7 7 HIS HA H 3.553 0.04 1 69 7 7 HIS HB2 H 2.948 0.04 2 70 7 7 HIS HB3 H 2.921 0.04 2 71 7 7 HIS C C 174.217 0.4 1 72 7 7 HIS CA C 53.862 0.4 1 73 7 7 HIS CB C 27.385 0.4 1 74 7 7 HIS N N 119.803 0.4 1 75 8 8 GLU H H 7.632 0.04 1 76 8 8 GLU HA H 4.012 0.04 1 77 8 8 GLU HB2 H 1.85 0.04 2 78 8 8 GLU HB3 H 1.755 0.04 2 79 8 8 GLU HG2 H 2.099 0.04 2 80 8 8 GLU HG3 H 2.099 0.04 2 81 8 8 GLU C C 174.029 0.4 1 82 8 8 GLU CA C 55.341 0.4 1 83 8 8 GLU CB C 26.724 0.4 1 84 8 8 GLU CG C 33.043 0.4 1 85 8 8 GLU N N 116.366 0.4 1 86 9 9 HIS H H 7.566 0.04 1 87 9 9 HIS HA H 4.914 0.04 1 88 9 9 HIS HB2 H 3.653 0.04 2 89 9 9 HIS HB3 H 3.29 0.04 2 90 9 9 HIS HD2 H 7.195 0.04 1 91 9 9 HIS C C 171.776 0.4 1 92 9 9 HIS CA C 52.45 0.4 1 93 9 9 HIS CB C 28.127 0.4 1 94 9 9 HIS N N 113.514 0.4 1 95 10 10 VAL H H 7.546 0.04 1 96 10 10 VAL HA H 4.578 0.04 1 97 10 10 VAL HB H 2.303 0.04 1 98 10 10 VAL HG1 H 1.317 0.04 2 99 10 10 VAL HG2 H 1.222 0.04 2 100 10 10 VAL C C 171.768 0.4 1 101 10 10 VAL CA C 59.23 0.4 1 102 10 10 VAL CB C 30.654 0.4 1 103 10 10 VAL CG1 C 18.752 0.4 2 104 10 10 VAL CG2 C 19.426 0.4 2 105 10 10 VAL N N 120.591 0.4 1 106 11 11 THR H H 7.565 0.04 1 107 11 11 THR HA H 4.624 0.04 1 108 11 11 THR HB H 4.729 0.04 1 109 11 11 THR HG2 H 1.377 0.04 1 110 11 11 THR C C 172.75 0.4 1 111 11 11 THR CA C 57.381 0.4 1 112 11 11 THR CB C 68.391 0.4 1 113 11 11 THR CG2 C 19.229 0.4 1 114 11 11 THR N N 115.204 0.4 1 115 12 12 GLN H H 8.935 0.04 1 116 12 12 GLN HA H 3.865 0.04 1 117 12 12 GLN HB2 H 2.157 0.04 2 118 12 12 GLN HB3 H 2.09 0.04 2 119 12 12 GLN HG2 H 2.428 0.04 2 120 12 12 GLN HG3 H 2.428 0.04 2 121 12 12 GLN HE21 H 6.704 0.04 2 122 12 12 GLN HE22 H 7.414 0.04 2 123 12 12 GLN C C 175.328 0.4 1 124 12 12 GLN CA C 56.052 0.4 1 125 12 12 GLN CB C 25.333 0.4 1 126 12 12 GLN CG C 30.828 0.4 1 127 12 12 GLN N N 120.246 0.4 1 128 12 12 GLN NE2 N 112.525 0.4 1 129 13 13 ASP H H 8.422 0.04 1 130 13 13 ASP HA H 4.379 0.04 1 131 13 13 ASP HB2 H 2.655 0.04 2 132 13 13 ASP HB3 H 2.618 0.04 2 133 13 13 ASP C C 175.696 0.4 1 134 13 13 ASP CA C 54.399 0.4 1 135 13 13 ASP CB C 37.521 0.4 1 136 13 13 ASP N N 117.843 0.4 1 137 14 14 LEU H H 7.653 0.04 1 138 14 14 LEU HA H 4.315 0.04 1 139 14 14 LEU HB2 H 2.082 0.04 2 140 14 14 LEU HB3 H 1.94 0.04 2 141 14 14 LEU HG H 1.953 0.04 1 142 14 14 LEU HD1 H 1.331 0.04 2 143 14 14 LEU HD2 H 1.264 0.04 2 144 14 14 LEU C C 176.384 0.4 1 145 14 14 LEU CA C 55.413 0.4 1 146 14 14 LEU CB C 38.916 0.4 1 147 14 14 LEU CG C 24.855 0.4 1 148 14 14 LEU CD1 C 22.698 0.4 2 149 14 14 LEU CD2 C 21.449 0.4 2 150 14 14 LEU N N 122.835 0.4 1 151 15 15 ARG H H 7.844 0.04 1 152 15 15 ARG HA H 4.089 0.04 1 153 15 15 ARG HB2 H 1.921 0.04 2 154 15 15 ARG HB3 H 1.825 0.04 2 155 15 15 ARG HG2 H 1.656 0.04 2 156 15 15 ARG HG3 H 1.656 0.04 2 157 15 15 ARG HD2 H 2.441 0.04 2 158 15 15 ARG HD3 H 2.386 0.04 2 159 15 15 ARG C C 176.261 0.4 1 160 15 15 ARG CA C 57.573 0.4 1 161 15 15 ARG CB C 27.72 0.4 1 162 15 15 ARG CG C 22.611 0.4 1 163 15 15 ARG CD C 40.262 0.4 1 164 15 15 ARG N N 118.184 0.4 1 165 16 16 SER H H 8.439 0.04 1 166 16 16 SER HA H 4.14 0.04 1 167 16 16 SER HB2 H 4.025 0.04 2 168 16 16 SER HB3 H 3.961 0.04 2 169 16 16 SER C C 174.64 0.4 1 170 16 16 SER CA C 58.907 0.4 1 171 16 16 SER CB C 60.023 0.4 1 172 16 16 SER N N 112.715 0.4 1 173 17 17 HIS H H 8.054 0.04 1 174 17 17 HIS HA H 4.536 0.04 1 175 17 17 HIS HB2 H 3.567 0.04 2 176 17 17 HIS HB3 H 3.407 0.04 2 177 17 17 HIS HD2 H 7.046 0.04 1 178 17 17 HIS C C 174.763 0.4 1 179 17 17 HIS CA C 56.575 0.4 1 180 17 17 HIS CB C 26.721 0.4 1 181 17 17 HIS N N 121.92 0.4 1 182 18 18 LEU H H 8.293 0.04 1 183 18 18 LEU HA H 4.033 0.04 1 184 18 18 LEU HB2 H 2.214 0.04 2 185 18 18 LEU HB3 H 1.436 0.04 2 186 18 18 LEU HG H 2.02 0.04 1 187 18 18 LEU HD1 H 1.04 0.04 2 188 18 18 LEU HD2 H 0.877 0.04 2 189 18 18 LEU C C 176.457 0.4 1 190 18 18 LEU CA C 55.367 0.4 1 191 18 18 LEU CB C 37.763 0.4 1 192 18 18 LEU CG C 24.865 0.4 1 193 18 18 LEU CD1 C 23.226 0.4 2 194 18 18 LEU CD2 C 20.782 0.4 2 195 18 18 LEU N N 121.436 0.4 1 196 19 19 VAL H H 8.353 0.04 1 197 19 19 VAL HA H 3.472 0.04 1 198 19 19 VAL HB H 2.273 0.04 1 199 19 19 VAL HG1 H 1.057 0.04 2 200 19 19 VAL HG2 H 0.875 0.04 2 201 19 19 VAL C C 175.131 0.4 1 202 19 19 VAL CA C 64.947 0.4 1 203 19 19 VAL CB C 28.784 0.4 1 204 19 19 VAL CG1 C 21.35 0.4 2 205 19 19 VAL CG2 C 18.782 0.4 2 206 19 19 VAL N N 119.696 0.4 1 207 20 20 HIS H H 7.902 0.04 1 208 20 20 HIS HA H 4.276 0.04 1 209 20 20 HIS HB2 H 3.386 0.04 2 210 20 20 HIS HB3 H 3.284 0.04 2 211 20 20 HIS HD2 H 7.025 0.04 1 212 20 20 HIS HE1 H 8.138 0.04 1 213 20 20 HIS C C 174.567 0.4 1 214 20 20 HIS CA C 56.968 0.4 1 215 20 20 HIS CB C 26.581 0.4 1 216 20 20 HIS N N 116.899 0.4 1 217 21 21 LYS H H 8.118 0.04 1 218 21 21 LYS HA H 3.989 0.04 1 219 21 21 LYS HB2 H 2.018 0.04 2 220 21 21 LYS HB3 H 1.797 0.04 2 221 21 21 LYS HG2 H 1.473 0.04 2 222 21 21 LYS HG3 H 1.421 0.04 2 223 21 21 LYS HD2 H 1.621 0.04 2 224 21 21 LYS HD3 H 1.621 0.04 2 225 21 21 LYS HE2 H 2.892 0.04 2 226 21 21 LYS HE3 H 2.892 0.04 2 227 21 21 LYS C C 176.58 0.4 1 228 21 21 LYS CA C 55.995 0.4 1 229 21 21 LYS CB C 29.017 0.4 1 230 21 21 LYS CG C 21.885 0.4 1 231 21 21 LYS CD C 25.951 0.4 1 232 21 21 LYS CE C 38.988 0.4 1 233 21 21 LYS N N 119.225 0.4 1 234 22 22 LEU H H 8.089 0.04 1 235 22 22 LEU HA H 3.993 0.04 1 236 22 22 LEU HB2 H 2.087 0.04 2 237 22 22 LEU HB3 H 1.585 0.04 2 238 22 22 LEU HG H 1.736 0.04 1 239 22 22 LEU HD1 H 0.904 0.04 2 240 22 22 LEU HD2 H 0.839 0.04 2 241 22 22 LEU C C 175.377 0.4 1 242 22 22 LEU CA C 55.995 0.4 1 243 22 22 LEU CB C 39.665 0.4 1 244 22 22 LEU CG C 24.889 0.4 1 245 22 22 LEU CD1 C 23.248 0.4 2 246 22 22 LEU CD2 C 21.96 0.4 2 247 22 22 LEU N N 121.345 0.4 1 248 23 23 VAL H H 8.064 0.04 1 249 23 23 VAL HA H 3.472 0.04 1 250 23 23 VAL HB H 2.267 0.04 1 251 23 23 VAL HG1 H 1.066 0.04 2 252 23 23 VAL HG2 H 1 0.04 2 253 23 23 VAL C C 174.96 0.4 1 254 23 23 VAL CA C 64.795 0.4 1 255 23 23 VAL CB C 28.782 0.4 1 256 23 23 VAL CG1 C 21.153 0.4 2 257 23 23 VAL CG2 C 18.982 0.4 2 258 23 23 VAL N N 117.934 0.4 1 259 24 24 GLN H H 8.031 0.04 1 260 24 24 GLN HA H 4.006 0.04 1 261 24 24 GLN HB2 H 2.047 0.04 2 262 24 24 GLN HB3 H 2.047 0.04 2 263 24 24 GLN HG2 H 2.372 0.04 2 264 24 24 GLN HG3 H 2.305 0.04 2 265 24 24 GLN HE21 H 6.864 0.04 2 266 24 24 GLN HE22 H 7.315 0.04 2 267 24 24 GLN C C 174.419 0.4 1 268 24 24 GLN CA C 55.338 0.4 1 269 24 24 GLN CB C 26.172 0.4 1 270 24 24 GLN CG C 31.484 0.4 1 271 24 24 GLN N N 116.195 0.4 1 272 24 24 GLN NE2 N 111.413 0.4 1 273 25 25 ALA H H 7.604 0.04 1 274 25 25 ALA HA H 4.168 0.04 1 275 25 25 ALA HB H 1.571 0.04 1 276 25 25 ALA C C 175.549 0.4 1 277 25 25 ALA CA C 51.133 0.4 1 278 25 25 ALA CB C 16.264 0.4 1 279 25 25 ALA N N 119.206 0.4 1 280 26 26 ILE H H 7.542 0.04 1 281 26 26 ILE HA H 3.92 0.04 1 282 26 26 ILE HB H 1.892 0.04 1 283 26 26 ILE HG12 H 1.191 0.04 2 284 26 26 ILE HG13 H 1.191 0.04 2 285 26 26 ILE HG2 H 0.836 0.04 1 286 26 26 ILE HD1 H 0.899 0.04 1 287 26 26 ILE C C 172.529 0.4 1 288 26 26 ILE CA C 60.102 0.4 1 289 26 26 ILE CB C 36.44 0.4 1 290 26 26 ILE CG1 C 25.773 0.4 1 291 26 26 ILE CG2 C 15.582 0.4 1 292 26 26 ILE CD1 C 11.492 0.4 1 293 26 26 ILE N N 114.074 0.4 1 294 27 27 PHE H H 8.164 0.04 1 295 27 27 PHE HA H 4.934 0.04 1 296 27 27 PHE HB2 H 3.192 0.04 2 297 27 27 PHE HB3 H 2.763 0.04 2 298 27 27 PHE HD1 H 7.216 0.04 3 299 27 27 PHE HD2 H 7.216 0.04 3 300 27 27 PHE CA C 52.372 0.4 1 301 27 27 PHE CB C 37.499 0.4 1 302 27 27 PHE N N 120.068 0.4 1 303 28 28 PRO HA H 4.544 0.04 1 304 28 28 PRO HB2 H 2.294 0.04 2 305 28 28 PRO HB3 H 1.911 0.04 2 306 28 28 PRO HG2 H 2.001 0.04 2 307 28 28 PRO HG3 H 1.934 0.04 2 308 28 28 PRO HD2 H 3.471 0.04 2 309 28 28 PRO HD3 H 3.471 0.04 2 310 28 28 PRO C C 174.518 0.4 1 311 28 28 PRO CA C 61.11 0.4 1 312 28 28 PRO CB C 29.111 0.4 1 313 28 28 PRO CG C 24.467 0.4 1 314 28 28 PRO CD C 47.419 0.4 1 315 29 29 THR H H 7.93 0.04 1 316 29 29 THR HA H 4.608 0.04 1 317 29 29 THR HB H 4.109 0.04 1 318 29 29 THR HG2 H 1.151 0.04 1 319 29 29 THR CA C 55.84 0.4 1 320 29 29 THR CB C 67.211 0.4 1 321 29 29 THR CG2 C 18.406 0.4 1 322 29 29 THR N N 114.499 0.4 1 323 30 30 PRO HA H 4.364 0.04 1 324 30 30 PRO HB2 H 2.117 0.04 2 325 30 30 PRO HB3 H 1.933 0.04 2 326 30 30 PRO HG2 H 1.983 0.04 2 327 30 30 PRO HG3 H 1.932 0.04 2 328 30 30 PRO HD2 H 3.703 0.04 2 329 30 30 PRO HD3 H 3.703 0.04 2 330 30 30 PRO C C 173.437 0.4 1 331 30 30 PRO CA C 60.692 0.4 1 332 30 30 PRO CB C 29.114 0.4 1 333 30 30 PRO CG C 24.33 0.4 1 334 30 30 PRO CD C 48.066 0.4 1 335 31 31 ASP H H 7.961 0.04 1 336 31 31 ASP HA H 4.949 0.04 1 337 31 31 ASP HB2 H 2.809 0.04 2 338 31 31 ASP HB3 H 2.647 0.04 2 339 31 31 ASP CA C 48.694 0.4 1 340 31 31 ASP CB C 39.143 0.4 1 341 31 31 ASP N N 120.184 0.4 1 342 32 32 PRO HA H 4.272 0.04 1 343 32 32 PRO HB2 H 2.346 0.04 2 344 32 32 PRO HB3 H 1.981 0.04 2 345 32 32 PRO HG2 H 2.091 0.04 2 346 32 32 PRO HG3 H 2.028 0.04 2 347 32 32 PRO HD2 H 3.92 0.04 2 348 32 32 PRO HD3 H 3.92 0.04 2 349 32 32 PRO C C 175.328 0.4 1 350 32 32 PRO CA C 61.901 0.4 1 351 32 32 PRO CB C 29.248 0.4 1 352 32 32 PRO CG C 24.542 0.4 1 353 32 32 PRO CD C 48.197 0.4 1 354 33 33 ALA H H 8.274 0.04 1 355 33 33 ALA HA H 4.21 0.04 1 356 33 33 ALA HB H 1.447 0.04 1 357 33 33 ALA C C 176.187 0.4 1 358 33 33 ALA CA C 50.893 0.4 1 359 33 33 ALA CB C 15.658 0.4 1 360 33 33 ALA N N 120.566 0.4 1 361 34 34 ALA H H 7.789 0.04 1 362 34 34 ALA HA H 4.304 0.04 1 363 34 34 ALA HB H 1.518 0.04 1 364 34 34 ALA C C 175.598 0.4 1 365 34 34 ALA CA C 50.483 0.4 1 366 34 34 ALA CB C 16.254 0.4 1 367 34 34 ALA N N 120.927 0.4 1 368 35 35 LEU H H 7.631 0.04 1 369 35 35 LEU HA H 4.208 0.04 1 370 35 35 LEU HB2 H 1.644 0.04 2 371 35 35 LEU HB3 H 1.606 0.04 2 372 35 35 LEU HG H 1.661 0.04 1 373 35 35 LEU HD1 H 0.95 0.04 2 374 35 35 LEU HD2 H 0.894 0.04 2 375 35 35 LEU C C 174.935 0.4 1 376 35 35 LEU CA C 53.227 0.4 1 377 35 35 LEU CB C 40.532 0.4 1 378 35 35 LEU CG C 24.38 0.4 1 379 35 35 LEU CD1 C 22.399 0.4 2 380 35 35 LEU CD2 C 20.7 0.4 2 381 35 35 LEU N N 117.437 0.4 1 382 36 36 LYS H H 7.809 0.04 1 383 36 36 LYS HA H 4.323 0.04 1 384 36 36 LYS HB2 H 1.951 0.04 2 385 36 36 LYS HB3 H 1.823 0.04 2 386 36 36 LYS HG2 H 1.492 0.04 2 387 36 36 LYS HG3 H 1.433 0.04 2 388 36 36 LYS HD2 H 1.708 0.04 2 389 36 36 LYS HD3 H 1.708 0.04 2 390 36 36 LYS HE2 H 3.014 0.04 2 391 36 36 LYS HE3 H 3.014 0.04 2 392 36 36 LYS C C 173.609 0.4 1 393 36 36 LYS CA C 53.576 0.4 1 394 36 36 LYS CB C 29.871 0.4 1 395 36 36 LYS CG C 21.992 0.4 1 396 36 36 LYS CD C 26.184 0.4 1 397 36 36 LYS CE C 39.208 0.4 1 398 36 36 LYS N N 118.675 0.4 1 399 37 37 ASP H H 7.844 0.04 1 400 37 37 ASP HA H 4.609 0.04 1 401 37 37 ASP HB2 H 2.802 0.04 2 402 37 37 ASP HB3 H 2.802 0.04 2 403 37 37 ASP C C 174.198 0.4 1 404 37 37 ASP CA C 51.455 0.4 1 405 37 37 ASP CB C 39.301 0.4 1 406 37 37 ASP N N 119.985 0.4 1 407 38 38 ARG H H 8.467 0.04 1 408 38 38 ARG HA H 4.254 0.04 1 409 38 38 ARG HB2 H 1.948 0.04 2 410 38 38 ARG HB3 H 1.948 0.04 2 411 38 38 ARG HG2 H 1.808 0.04 2 412 38 38 ARG HG3 H 1.808 0.04 2 413 38 38 ARG HD2 H 3.238 0.04 2 414 38 38 ARG HD3 H 3.238 0.04 2 415 38 38 ARG C C 174.665 0.4 1 416 38 38 ARG CA C 54.613 0.4 1 417 38 38 ARG CB C 27.679 0.4 1 418 38 38 ARG CG C 24.855 0.4 1 419 38 38 ARG CD C 40.613 0.4 1 420 38 38 ARG N N 122.013 0.4 1 421 39 39 ARG H H 8.532 0.04 1 422 39 39 ARG HA H 4.205 0.04 1 423 39 39 ARG HB2 H 1.889 0.04 2 424 39 39 ARG HB3 H 1.889 0.04 2 425 39 39 ARG HG2 H 1.703 0.04 2 426 39 39 ARG HG3 H 1.703 0.04 2 427 39 39 ARG HD2 H 3.153 0.04 2 428 39 39 ARG HD3 H 3.153 0.04 2 429 39 39 ARG C C 175.721 0.4 1 430 39 39 ARG CA C 55.6 0.4 1 431 39 39 ARG CB C 26.961 0.4 1 432 39 39 ARG CG C 24.507 0.4 1 433 39 39 ARG CD C 40.652 0.4 1 434 39 39 ARG N N 119.444 0.4 1 435 40 40 MET H H 8.196 0.04 1 436 40 40 MET HA H 4.45 0.04 1 437 40 40 MET HB2 H 2.189 0.04 2 438 40 40 MET HB3 H 2.102 0.04 2 439 40 40 MET HG2 H 2.611 0.04 2 440 40 40 MET HG3 H 2.531 0.04 2 441 40 40 MET HE H 1.914 0.04 1 442 40 40 MET C C 175.008 0.4 1 443 40 40 MET CA C 53.438 0.4 1 444 40 40 MET CB C 28.651 0.4 1 445 40 40 MET CG C 29.749 0.4 1 446 40 40 MET CE C 14.373 0.4 1 447 40 40 MET N N 118.425 0.4 1 448 41 41 GLU H H 8.244 0.04 1 449 41 41 GLU HA H 4.011 0.04 1 450 41 41 GLU HB2 H 2.079 0.04 2 451 41 41 GLU HB3 H 2.079 0.04 2 452 41 41 GLU HG2 H 2.374 0.04 2 453 41 41 GLU HG3 H 2.351 0.04 2 454 41 41 GLU C C 176.58 0.4 1 455 41 41 GLU CA C 57.107 0.4 1 456 41 41 GLU CB C 26.533 0.4 1 457 41 41 GLU CG C 33.553 0.4 1 458 41 41 GLU N N 119.303 0.4 1 459 42 42 ASN H H 8.258 0.04 1 460 42 42 ASN HA H 4.603 0.04 1 461 42 42 ASN HB2 H 2.939 0.04 2 462 42 42 ASN HB3 H 2.819 0.04 2 463 42 42 ASN HD21 H 6.933 0.04 2 464 42 42 ASN HD22 H 7.663 0.04 2 465 42 42 ASN C C 174.812 0.4 1 466 42 42 ASN CA C 52.865 0.4 1 467 42 42 ASN CB C 35.088 0.4 1 468 42 42 ASN N N 117.737 0.4 1 469 42 42 ASN ND2 N 112.089 0.4 1 470 43 43 LEU H H 7.905 0.04 1 471 43 43 LEU HA H 4.233 0.04 1 472 43 43 LEU HB2 H 1.947 0.04 2 473 43 43 LEU HB3 H 1.758 0.04 2 474 43 43 LEU HG H 1.778 0.04 1 475 43 43 LEU HD1 H 0.935 0.04 2 476 43 43 LEU HD2 H 0.917 0.04 2 477 43 43 LEU C C 175.745 0.4 1 478 43 43 LEU CA C 55.147 0.4 1 479 43 43 LEU CB C 38.933 0.4 1 480 43 43 LEU CG C 24.596 0.4 1 481 43 43 LEU CD1 C 22.336 0.4 2 482 43 43 LEU CD2 C 22.071 0.4 2 483 43 43 LEU N N 122.87 0.4 1 484 44 44 VAL H H 8.367 0.04 1 485 44 44 VAL HA H 3.521 0.04 1 486 44 44 VAL HB H 2.143 0.04 1 487 44 44 VAL HG1 H 1.12 0.04 2 488 44 44 VAL HG2 H 0.957 0.04 2 489 44 44 VAL C C 174.837 0.4 1 490 44 44 VAL CA C 64.133 0.4 1 491 44 44 VAL CB C 28.83 0.4 1 492 44 44 VAL CG1 C 20.498 0.4 2 493 44 44 VAL CG2 C 18.493 0.4 2 494 44 44 VAL N N 119.731 0.4 1 495 45 45 ALA H H 7.887 0.04 1 496 45 45 ALA HA H 4.085 0.04 1 497 45 45 ALA HB H 1.578 0.04 1 498 45 45 ALA C C 178.176 0.4 1 499 45 45 ALA CA C 52.667 0.4 1 500 45 45 ALA CB C 15.185 0.4 1 501 45 45 ALA N N 120.681 0.4 1 502 46 46 TYR H H 7.948 0.04 1 503 46 46 TYR HA H 4.325 0.04 1 504 46 46 TYR HB2 H 3.262 0.04 2 505 46 46 TYR HB3 H 3.211 0.04 2 506 46 46 TYR HD1 H 7.036 0.04 3 507 46 46 TYR HE2 H 6.686 0.04 3 508 46 46 TYR C C 173.977 0.4 1 509 46 46 TYR CA C 58.207 0.4 1 510 46 46 TYR CB C 35.345 0.4 1 511 46 46 TYR N N 120.087 0.4 1 512 47 47 ALA H H 8.554 0.04 1 513 47 47 ALA HA H 3.768 0.04 1 514 47 47 ALA HB H 1.584 0.04 1 515 47 47 ALA C C 176.261 0.4 1 516 47 47 ALA CA C 52.425 0.4 1 517 47 47 ALA CB C 17.55 0.4 1 518 47 47 ALA N N 122.205 0.4 1 519 48 48 LYS H H 8.688 0.04 1 520 48 48 LYS HA H 4.057 0.04 1 521 48 48 LYS HB2 H 1.892 0.04 2 522 48 48 LYS HB3 H 1.892 0.04 2 523 48 48 LYS HG2 H 1.742 0.04 2 524 48 48 LYS HG3 H 1.419 0.04 2 525 48 48 LYS HD2 H 1.701 0.04 2 526 48 48 LYS HD3 H 1.659 0.04 2 527 48 48 LYS HE2 H 2.947 0.04 2 528 48 48 LYS HE3 H 2.878 0.04 2 529 48 48 LYS C C 177.39 0.4 1 530 48 48 LYS CA C 56.6 0.4 1 531 48 48 LYS CB C 30.002 0.4 1 532 48 48 LYS CG C 24.048 0.4 1 533 48 48 LYS CD C 26.893 0.4 1 534 48 48 LYS CE C 38.862 0.4 1 535 48 48 LYS N N 116.038 0.4 1 536 49 49 LYS H H 7.787 0.04 1 537 49 49 LYS HA H 4.109 0.04 1 538 49 49 LYS HB2 H 2.123 0.04 2 539 49 49 LYS HB3 H 1.965 0.04 2 540 49 49 LYS HG2 H 1.494 0.04 2 541 49 49 LYS HG3 H 1.448 0.04 2 542 49 49 LYS HD2 H 1.749 0.04 2 543 49 49 LYS HD3 H 1.685 0.04 2 544 49 49 LYS HE2 H 3.028 0.04 2 545 49 49 LYS HE3 H 3.028 0.04 2 546 49 49 LYS C C 176.04 0.4 1 547 49 49 LYS CA C 56.413 0.4 1 548 49 49 LYS CB C 29.309 0.4 1 549 49 49 LYS CG C 22.087 0.4 1 550 49 49 LYS CD C 26.108 0.4 1 551 49 49 LYS CE C 39.21 0.4 1 552 49 49 LYS N N 123.286 0.4 1 553 50 50 VAL H H 8.138 0.04 1 554 50 50 VAL HA H 3.763 0.04 1 555 50 50 VAL HB H 1.956 0.04 1 556 50 50 VAL HG1 H 0.862 0.04 2 557 50 50 VAL HG2 H 0.657 0.04 2 558 50 50 VAL C C 175.77 0.4 1 559 50 50 VAL CA C 63.103 0.4 1 560 50 50 VAL CB C 28.798 0.4 1 561 50 50 VAL CG1 C 19.182 0.4 2 562 50 50 VAL CG2 C 19.204 0.4 2 563 50 50 VAL N N 119.334 0.4 1 564 51 51 GLU H H 8.525 0.04 1 565 51 51 GLU HA H 3.912 0.04 1 566 51 51 GLU HB2 H 2.362 0.04 2 567 51 51 GLU HB3 H 1.675 0.04 2 568 51 51 GLU HG2 H 2.533 0.04 2 569 51 51 GLU HG3 H 2.422 0.04 2 570 51 51 GLU C C 175.942 0.4 1 571 51 51 GLU CA C 58.68 0.4 1 572 51 51 GLU CB C 26.016 0.4 1 573 51 51 GLU CG C 32.721 0.4 1 574 51 51 GLU N N 120.288 0.4 1 575 52 52 GLY H H 8.136 0.04 1 576 52 52 GLY HA2 H 3.623 0.04 2 577 52 52 GLY HA3 H 3.939 0.04 2 578 52 52 GLY C C 173.904 0.4 1 579 52 52 GLY CA C 44.61 0.4 1 580 52 52 GLY N N 106.799 0.4 1 581 53 53 ASP H H 8.216 0.04 1 582 53 53 ASP HA H 4.61 0.04 1 583 53 53 ASP HB2 H 2.98 0.04 2 584 53 53 ASP HB3 H 2.774 0.04 2 585 53 53 ASP C C 177.292 0.4 1 586 53 53 ASP CA C 54.276 0.4 1 587 53 53 ASP CB C 37.403 0.4 1 588 53 53 ASP N N 122.458 0.4 1 589 54 54 MET H H 8.16 0.04 1 590 54 54 MET HA H 4.448 0.04 1 591 54 54 MET HB2 H 2.499 0.04 2 592 54 54 MET HB3 H 2.183 0.04 2 593 54 54 MET HG2 H 2.87 0.04 2 594 54 54 MET HG3 H 2.763 0.04 2 595 54 54 MET HE H 2.041 0.04 1 596 54 54 MET C C 174.984 0.4 1 597 54 54 MET CA C 55.931 0.4 1 598 54 54 MET CB C 29.526 0.4 1 599 54 54 MET CG C 30.43 0.4 1 600 54 54 MET CE C 16.373 0.4 1 601 54 54 MET N N 120.917 0.4 1 602 55 55 TYR H H 9.332 0.04 1 603 55 55 TYR HA H 4.372 0.04 1 604 55 55 TYR HB2 H 3.57 0.04 2 605 55 55 TYR HB3 H 3.129 0.04 2 606 55 55 TYR HD1 H 6.591 0.04 3 607 55 55 TYR HE1 H 5.987 0.04 3 608 55 55 TYR C C 175.205 0.4 1 609 55 55 TYR CA C 59.261 0.4 1 610 55 55 TYR CB C 36.197 0.4 1 611 55 55 TYR N N 121.289 0.4 1 612 56 56 GLU H H 8.026 0.04 1 613 56 56 GLU HA H 4.303 0.04 1 614 56 56 GLU HB2 H 2.253 0.04 2 615 56 56 GLU HB3 H 2.203 0.04 2 616 56 56 GLU HG2 H 2.593 0.04 2 617 56 56 GLU HG3 H 2.574 0.04 2 618 56 56 GLU C C 175.5 0.4 1 619 56 56 GLU CA C 55.307 0.4 1 620 56 56 GLU CB C 27.416 0.4 1 621 56 56 GLU CG C 33.573 0.4 1 622 56 56 GLU N N 114.558 0.4 1 623 57 57 SER H H 8.012 0.04 1 624 57 57 SER HA H 4.438 0.04 1 625 57 57 SER HB2 H 4.012 0.04 2 626 57 57 SER HB3 H 3.972 0.04 2 627 57 57 SER C C 172.701 0.4 1 628 57 57 SER CA C 57.594 0.4 1 629 57 57 SER CB C 61.623 0.4 1 630 57 57 SER N N 112.751 0.4 1 631 58 58 ALA H H 8.21 0.04 1 632 58 58 ALA HA H 4.245 0.04 1 633 58 58 ALA HB H 1.63 0.04 1 634 58 58 ALA C C 175.377 0.4 1 635 58 58 ALA CA C 50.053 0.4 1 636 58 58 ALA CB C 16.741 0.4 1 637 58 58 ALA N N 123.837 0.4 1 638 59 59 ASN H H 9.204 0.04 1 639 59 59 ASN HA H 5.111 0.04 1 640 59 59 ASN HB2 H 2.991 0.04 2 641 59 59 ASN HB3 H 2.797 0.04 2 642 59 59 ASN HD21 H 7.055 0.04 2 643 59 59 ASN HD22 H 8.08 0.04 2 644 59 59 ASN C C 171.375 0.4 1 645 59 59 ASN CA C 50.683 0.4 1 646 59 59 ASN CB C 37.456 0.4 1 647 59 59 ASN N N 117.387 0.4 1 648 59 59 ASN ND2 N 116.244 0.4 1 649 60 60 SER H H 6.938 0.04 1 650 60 60 SER HA H 3.777 0.04 1 651 60 60 SER HB2 H 3.955 0.04 2 652 60 60 SER HB3 H 3.955 0.04 2 653 60 60 SER C C 169.239 0.4 1 654 60 60 SER CA C 53.783 0.4 1 655 60 60 SER CB C 62.29 0.4 1 656 60 60 SER N N 111.454 0.4 1 657 61 61 ARG H H 8.712 0.04 1 658 61 61 ARG HA H 3.264 0.04 1 659 61 61 ARG HB2 H 1.977 0.04 2 660 61 61 ARG HB3 H 1.896 0.04 2 661 61 61 ARG HG2 H 1.679 0.04 2 662 61 61 ARG HG3 H 1.657 0.04 2 663 61 61 ARG HD2 H 3.422 0.04 2 664 61 61 ARG HD3 H 3.289 0.04 2 665 61 61 ARG C C 174.346 0.4 1 666 61 61 ARG CA C 56.196 0.4 1 667 61 61 ARG CB C 27.429 0.4 1 668 61 61 ARG CG C 24.445 0.4 1 669 61 61 ARG CD C 41.045 0.4 1 670 61 61 ARG N N 121.891 0.4 1 671 62 62 ASP H H 8.158 0.04 1 672 62 62 ASP HA H 4.382 0.04 1 673 62 62 ASP HB2 H 2.539 0.04 2 674 62 62 ASP HB3 H 2.539 0.04 2 675 62 62 ASP C C 176.04 0.4 1 676 62 62 ASP CA C 54.56 0.4 1 677 62 62 ASP CB C 37.727 0.4 1 678 62 62 ASP N N 116.93 0.4 1 679 63 63 GLU H H 7.812 0.04 1 680 63 63 GLU HA H 4.02 0.04 1 681 63 63 GLU HG2 H 2.368 0.04 2 682 63 63 GLU HG3 H 2.296 0.04 2 683 63 63 GLU C C 174.37 0.4 1 684 63 63 GLU CA C 56.967 0.4 1 685 63 63 GLU CG C 34.003 0.4 1 686 63 63 GLU N N 121.169 0.4 1 687 64 64 TYR H H 7.38 0.04 1 688 64 64 TYR HA H 4.01 0.04 1 689 64 64 TYR HB2 H 2.846 0.04 2 690 64 64 TYR HB3 H 2.656 0.04 2 691 64 64 TYR HD2 H 6.866 0.04 3 692 64 64 TYR HE1 H 7.163 0.04 3 693 64 64 TYR HE2 H 7.163 0.04 3 694 64 64 TYR C C 173.315 0.4 1 695 64 64 TYR CA C 58.106 0.4 1 696 64 64 TYR CB C 36.026 0.4 1 697 64 64 TYR N N 121.536 0.4 1 698 65 65 TYR H H 8.125 0.04 1 699 65 65 TYR HA H 3.994 0.04 1 700 65 65 TYR HB2 H 3.122 0.04 2 701 65 65 TYR HB3 H 3.017 0.04 2 702 65 65 TYR HD2 H 7.163 0.04 3 703 65 65 TYR HE2 H 6.866 0.04 3 704 65 65 TYR C C 176.089 0.4 1 705 65 65 TYR CA C 58.106 0.4 1 706 65 65 TYR CB C 35.063 0.4 1 707 65 65 TYR N N 115.653 0.4 1 708 66 66 HIS H H 8.284 0.04 1 709 66 66 HIS HA H 4.313 0.04 1 710 66 66 HIS HB2 H 3.41 0.04 2 711 66 66 HIS HB3 H 3.358 0.04 2 712 66 66 HIS HD2 H 7.174 0.04 1 713 66 66 HIS C C 174.37 0.4 1 714 66 66 HIS CA C 56.954 0.4 1 715 66 66 HIS CB C 26.053 0.4 1 716 66 66 HIS N N 117.92 0.4 1 717 67 67 LEU H H 9.048 0.04 1 718 67 67 LEU HA H 4.012 0.04 1 719 67 67 LEU HB2 H 2.078 0.04 2 720 67 67 LEU HB3 H 1.625 0.04 2 721 67 67 LEU HG H 2.065 0.04 1 722 67 67 LEU HD1 H 1.032 0.04 2 723 67 67 LEU HD2 H 0.993 0.04 2 724 67 67 LEU C C 178.004 0.4 1 725 67 67 LEU CA C 55.247 0.4 1 726 67 67 LEU CB C 39.051 0.4 1 727 67 67 LEU CG C 24.157 0.4 1 728 67 67 LEU CD1 C 23.128 0.4 2 729 67 67 LEU CD2 C 19.493 0.4 2 730 67 67 LEU N N 120.715 0.4 1 731 68 68 LEU H H 7.854 0.04 1 732 68 68 LEU HA H 3.877 0.04 1 733 68 68 LEU HB2 H 1.689 0.04 2 734 68 68 LEU HB3 H 1.328 0.04 2 735 68 68 LEU HG H 1.582 0.04 1 736 68 68 LEU HD1 H 0.78 0.04 2 737 68 68 LEU HD2 H 0.581 0.04 2 738 68 68 LEU C C 175.426 0.4 1 739 68 68 LEU CA C 55.107 0.4 1 740 68 68 LEU CB C 39.147 0.4 1 741 68 68 LEU CG C 24.932 0.4 1 742 68 68 LEU CD1 C 22.079 0.4 2 743 68 68 LEU CD2 C 22.938 0.4 2 744 68 68 LEU N N 120.455 0.4 1 745 69 69 ALA H H 8.151 0.04 1 746 69 69 ALA HA H 3.897 0.04 1 747 69 69 ALA HB H 1.447 0.04 1 748 69 69 ALA C C 177.341 0.4 1 749 69 69 ALA CA C 52.6 0.4 1 750 69 69 ALA CB C 15.404 0.4 1 751 69 69 ALA N N 120.77 0.4 1 752 70 70 GLU H H 8.299 0.04 1 753 70 70 GLU HA H 4.067 0.04 1 754 70 70 GLU HB2 H 2.038 0.04 2 755 70 70 GLU HB3 H 2.038 0.04 2 756 70 70 GLU HG2 H 2.365 0.04 2 757 70 70 GLU HG3 H 2.251 0.04 2 758 70 70 GLU C C 177.931 0.4 1 759 70 70 GLU CA C 56.405 0.4 1 760 70 70 GLU CB C 27.008 0.4 1 761 70 70 GLU CG C 33.757 0.4 1 762 70 70 GLU N N 117.527 0.4 1 763 71 71 LYS H H 7.921 0.04 1 764 71 71 LYS HA H 4.188 0.04 1 765 71 71 LYS HB2 H 2.035 0.04 2 766 71 71 LYS HB3 H 2.035 0.04 2 767 71 71 LYS HG2 H 1.517 0.04 2 768 71 71 LYS HG3 H 1.517 0.04 2 769 71 71 LYS HD2 H 1.887 0.04 2 770 71 71 LYS HD3 H 1.887 0.04 2 771 71 71 LYS HE2 H 2.972 0.04 2 772 71 71 LYS HE3 H 2.972 0.04 2 773 71 71 LYS C C 174.96 0.4 1 774 71 71 LYS CA C 55.184 0.4 1 775 71 71 LYS CB C 28.987 0.4 1 776 71 71 LYS CG C 21.555 0.4 1 777 71 71 LYS CD C 25.405 0.4 1 778 71 71 LYS CE C 39.085 0.4 1 779 71 71 LYS N N 119.753 0.4 1 780 72 72 ILE H H 8.239 0.04 1 781 72 72 ILE HA H 3.511 0.04 1 782 72 72 ILE HB H 1.905 0.04 1 783 72 72 ILE HG12 H 0.894 0.04 2 784 72 72 ILE HG13 H 0.894 0.04 2 785 72 72 ILE HG2 H 0.856 0.04 1 786 72 72 ILE HD1 H 0.75 0.04 1 787 72 72 ILE C C 174.518 0.4 1 788 72 72 ILE CA C 63.283 0.4 1 789 72 72 ILE CB C 35.069 0.4 1 790 72 72 ILE CG1 C 28.043 0.4 1 791 72 72 ILE CG2 C 14.582 0.4 1 792 72 72 ILE CD1 C 10.804 0.4 1 793 72 72 ILE N N 118.881 0.4 1 794 73 73 TYR H H 7.954 0.04 1 795 73 73 TYR HA H 4.308 0.04 1 796 73 73 TYR HB2 H 3.209 0.04 2 797 73 73 TYR HB3 H 3.154 0.04 2 798 73 73 TYR HD1 H 7.174 0.04 3 799 73 73 TYR HE1 H 6.834 0.04 3 800 73 73 TYR C C 175.672 0.4 1 801 73 73 TYR CA C 58.207 0.4 1 802 73 73 TYR CB C 35.287 0.4 1 803 73 73 TYR N N 118.976 0.4 1 804 74 74 LYS H H 8.227 0.04 1 805 74 74 LYS HA H 3.889 0.04 1 806 74 74 LYS HB2 H 2.081 0.04 2 807 74 74 LYS HB3 H 2.015 0.04 2 808 74 74 LYS HG2 H 1.762 0.04 2 809 74 74 LYS HG3 H 1.543 0.04 2 810 74 74 LYS HD2 H 1.755 0.04 2 811 74 74 LYS HD3 H 1.755 0.04 2 812 74 74 LYS HE2 H 3.054 0.04 2 813 74 74 LYS HE3 H 3.054 0.04 2 814 74 74 LYS C C 176.826 0.4 1 815 74 74 LYS CA C 57 0.4 1 816 74 74 LYS CB C 29.969 0.4 1 817 74 74 LYS CG C 23.048 0.4 1 818 74 74 LYS CD C 26.646 0.4 1 819 74 74 LYS CE C 39.341 0.4 1 820 74 74 LYS N N 118.853 0.4 1 821 75 75 ILE H H 8.361 0.04 1 822 75 75 ILE HA H 3.795 0.04 1 823 75 75 ILE HB H 1.983 0.04 1 824 75 75 ILE HG12 H 1.164 0.04 2 825 75 75 ILE HG13 H 1.164 0.04 2 826 75 75 ILE HG2 H 0.909 0.04 1 827 75 75 ILE HD1 H 0.903 0.04 1 828 75 75 ILE C C 175.131 0.4 1 829 75 75 ILE CA C 62.428 0.4 1 830 75 75 ILE CB C 35.443 0.4 1 831 75 75 ILE CG1 C 26.53 0.4 1 832 75 75 ILE CG2 C 15.115 0.4 1 833 75 75 ILE CD1 C 11.489 0.4 1 834 75 75 ILE N N 120.671 0.4 1 835 76 76 GLN H H 8.369 0.04 1 836 76 76 GLN HA H 3.996 0.04 1 837 76 76 GLN HB2 H 2.311 0.04 2 838 76 76 GLN HB3 H 2.065 0.04 2 839 76 76 GLN HG2 H 2.675 0.04 2 840 76 76 GLN HG3 H 2.394 0.04 2 841 76 76 GLN HE21 H 6.692 0.04 2 842 76 76 GLN HE22 H 7.308 0.04 2 843 76 76 GLN C C 176.58 0.4 1 844 76 76 GLN CA C 56.813 0.4 1 845 76 76 GLN CB C 25.469 0.4 1 846 76 76 GLN CG C 31.565 0.4 1 847 76 76 GLN N N 118.685 0.4 1 848 76 76 GLN NE2 N 110.104 0.4 1 849 77 77 LYS H H 8.205 0.04 1 850 77 77 LYS HA H 4.028 0.04 1 851 77 77 LYS HB2 H 1.792 0.04 2 852 77 77 LYS HB3 H 1.73 0.04 2 853 77 77 LYS HG2 H 1.335 0.04 2 854 77 77 LYS HG3 H 1.277 0.04 2 855 77 77 LYS HD2 H 1.621 0.04 2 856 77 77 LYS HD3 H 1.587 0.04 2 857 77 77 LYS HE2 H 2.961 0.04 2 858 77 77 LYS HE3 H 2.872 0.04 2 859 77 77 LYS C C 176.359 0.4 1 860 77 77 LYS CA C 55.76 0.4 1 861 77 77 LYS CB C 29.093 0.4 1 862 77 77 LYS CG C 21.502 0.4 1 863 77 77 LYS CD C 25.751 0.4 1 864 77 77 LYS CE C 39.042 0.4 1 865 77 77 LYS N N 119.639 0.4 1 866 78 78 GLU H H 8.102 0.04 1 867 78 78 GLU HA H 4.09 0.04 1 868 78 78 GLU HB2 H 2.193 0.04 2 869 78 78 GLU HB3 H 2.13 0.04 2 870 78 78 GLU HG2 H 2.436 0.04 2 871 78 78 GLU HG3 H 2.33 0.04 2 872 78 78 GLU C C 176.678 0.4 1 873 78 78 GLU CA C 56.173 0.4 1 874 78 78 GLU CB C 26.691 0.4 1 875 78 78 GLU CG C 33.569 0.4 1 876 78 78 GLU N N 120.496 0.4 1 877 79 79 LEU H H 8.258 0.04 1 878 79 79 LEU HA H 4.104 0.04 1 879 79 79 LEU HB2 H 1.937 0.04 2 880 79 79 LEU HB3 H 1.619 0.04 2 881 79 79 LEU HG H 1.866 0.04 1 882 79 79 LEU HD1 H 0.976 0.04 2 883 79 79 LEU HD2 H 0.904 0.04 2 884 79 79 LEU C C 176.85 0.4 1 885 79 79 LEU CA C 54.96 0.4 1 886 79 79 LEU CB C 38.857 0.4 1 887 79 79 LEU CG C 24.405 0.4 1 888 79 79 LEU CD1 C 23.138 0.4 2 889 79 79 LEU CD2 C 20.67 0.4 2 890 79 79 LEU N N 119.773 0.4 1 891 80 80 GLU H H 8.008 0.04 1 892 80 80 GLU HG2 H 2.3 0.04 2 893 80 80 GLU HG3 H 2.174 0.04 2 894 80 80 GLU C C 176.285 0.4 1 895 80 80 GLU CG C 33.883 0.4 1 896 80 80 GLU N N 120.071 0.4 1 897 81 81 GLU HA H 4.107 0.04 1 898 81 81 GLU HB2 H 2.099 0.04 2 899 81 81 GLU HB3 H 2.099 0.04 2 900 81 81 GLU HG2 H 2.48 0.04 2 901 81 81 GLU HG3 H 2.249 0.04 2 902 81 81 GLU C C 176.065 0.4 1 903 81 81 GLU CA C 56.373 0.4 1 904 81 81 GLU CB C 26.969 0.4 1 905 81 81 GLU CG C 33.755 0.4 1 906 82 82 LYS HA H 4.174 0.04 1 907 82 82 LYS HB2 H 1.945 0.04 2 908 82 82 LYS HB3 H 1.945 0.04 2 909 82 82 LYS HG2 H 1.628 0.04 2 910 82 82 LYS HG3 H 1.546 0.04 2 911 82 82 LYS HD2 H 1.736 0.04 2 912 82 82 LYS HD3 H 1.736 0.04 2 913 82 82 LYS HE2 H 3.009 0.04 2 914 82 82 LYS HE3 H 3.009 0.04 2 915 82 82 LYS C C 176.261 0.4 1 916 82 82 LYS CA C 55.453 0.4 1 917 82 82 LYS CB C 27.001 0.4 1 918 82 82 LYS CG C 22.6 0.4 1 919 82 82 LYS CD C 25.429 0.4 1 920 82 82 LYS CE C 39.14 0.4 1 921 83 83 ARG H H 7.992 0.04 1 922 83 83 ARG HA H 4.18 0.04 1 923 83 83 ARG HB2 H 1.931 0.04 2 924 83 83 ARG HB3 H 1.931 0.04 2 925 83 83 ARG HG2 H 1.805 0.04 2 926 83 83 ARG HG3 H 1.66 0.04 2 927 83 83 ARG HD2 H 3.235 0.04 2 928 83 83 ARG HD3 H 3.235 0.04 2 929 83 83 ARG C C 175.033 0.4 1 930 83 83 ARG CA C 55.588 0.4 1 931 83 83 ARG CB C 27.996 0.4 1 932 83 83 ARG CG C 25.024 0.4 1 933 83 83 ARG CD C 40.721 0.4 1 934 83 83 ARG N N 119.231 0.4 1 935 84 84 ARG H H 7.934 0.04 1 936 84 84 ARG HA H 4.263 0.04 1 937 84 84 ARG HB2 H 1.923 0.04 2 938 84 84 ARG HB3 H 1.923 0.04 2 939 84 84 ARG HD2 H 3.239 0.04 2 940 84 84 ARG HD3 H 3.239 0.04 2 941 84 84 ARG C C 174.321 0.4 1 942 84 84 ARG CA C 54.578 0.4 1 943 84 84 ARG CB C 28.051 0.4 1 944 84 84 ARG CD C 40.43 0.4 1 945 84 84 ARG N N 118.933 0.4 1 946 85 85 SER H H 7.992 0.04 1 947 85 85 SER HA H 4.444 0.04 1 948 85 85 SER HB2 H 3.978 0.04 2 949 85 85 SER HB3 H 3.978 0.04 2 950 85 85 SER C C 171.547 0.4 1 951 85 85 SER CA C 56.279 0.4 1 952 85 85 SER CB C 60.91 0.4 1 953 85 85 SER N N 115.135 0.4 1 954 86 86 ARG H H 7.945 0.04 1 955 86 86 ARG HA H 4.43 0.04 1 956 86 86 ARG HB2 H 1.982 0.04 2 957 86 86 ARG HB3 H 1.83 0.04 2 958 86 86 ARG HG2 H 1.708 0.04 2 959 86 86 ARG HG3 H 1.587 0.04 2 960 86 86 ARG HD2 H 3.23 0.04 2 961 86 86 ARG HD3 H 3.23 0.04 2 962 86 86 ARG C C 172.48 0.4 1 963 86 86 ARG CA C 53.28 0.4 1 964 86 86 ARG CB C 27.876 0.4 1 965 86 86 ARG CG C 24.441 0.4 1 966 86 86 ARG CD C 40.51 0.4 1 967 86 86 ARG N N 122.081 0.4 1 968 87 87 LEU H H 7.727 0.04 1 969 87 87 LEU HA H 4.205 0.04 1 970 87 87 LEU HB2 H 1.644 0.04 2 971 87 87 LEU HB3 H 1.606 0.04 2 972 87 87 LEU HG H 1.661 0.04 1 973 87 87 LEU HD1 H 0.94 0.04 2 974 87 87 LEU HD2 H 0.889 0.04 2 975 87 87 LEU CA C 54.013 0.4 1 976 87 87 LEU CB C 40.602 0.4 1 977 87 87 LEU CG C 24.343 0.4 1 978 87 87 LEU CD1 C 22.538 0.4 2 979 87 87 LEU CD2 C 20.472 0.4 2 980 87 87 LEU N N 128.183 0.4 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _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 1 103 3 MET HA H 4.564 0.04 1 2 103 3 MET HB2 H 2.095 0.04 2 3 103 3 MET HB3 H 1.996 0.04 2 4 103 3 MET CA C 52.792 0.4 1 5 103 3 MET CB C 30.172 0.4 1 6 104 4 SER HA H 4.528 0.04 1 7 104 4 SER HB2 H 3.887 0.04 2 8 104 4 SER HB3 H 3.771 0.04 2 9 104 4 SER CA C 55.611 0.4 1 10 104 4 SER CB C 60.897 0.4 1 11 105 5 HIS HA H 4.778 0.04 1 12 105 5 HIS HB2 H 3.306 0.04 2 13 105 5 HIS HB3 H 3.183 0.04 2 14 105 5 HIS CA C 52.741 0.4 1 15 105 5 HIS CB C 26.748 0.4 1 16 106 6 TYR H H 8.184 0.04 1 17 106 6 TYR HA H 4.554 0.04 1 18 106 6 TYR HB2 H 3.069 0.04 2 19 106 6 TYR HB3 H 2.897 0.04 2 20 106 6 TYR C C 173.167 0.4 1 21 106 6 TYR CA C 55.2 0.4 1 22 106 6 TYR CB C 36.005 0.4 1 23 106 6 TYR N N 121.118 0.4 1 24 107 7 GLY H H 8.325 0.04 1 25 107 7 GLY HA2 H 3.901 0.04 2 26 107 7 GLY HA3 H 3.901 0.04 2 27 107 7 GLY C C 173.543 0.4 1 28 107 7 GLY CA C 42.698 0.4 1 29 107 7 GLY N N 110.428 0.4 1 30 108 8 ASN H H 8.31 0.04 1 31 108 8 ASN HA H 4.72 0.04 1 32 108 8 ASN HB2 H 2.858 0.04 2 33 108 8 ASN HB3 H 2.807 0.04 2 34 108 8 ASN HD21 H 7.597 0.04 2 35 108 8 ASN HD22 H 6.915 0.04 2 36 108 8 ASN C C 171.188 0.4 1 37 108 8 ASN CA C 50.635 0.4 1 38 108 8 ASN CB C 36.024 0.4 1 39 108 8 ASN N N 118.73 0.4 1 40 108 8 ASN ND2 N 112.607 0.4 1 41 109 9 GLN H H 8.458 0.04 1 42 109 9 GLN HA H 4.374 0.04 1 43 109 9 GLN HB2 H 2.152 0.04 2 44 109 9 GLN HB3 H 2.059 0.04 2 45 109 9 GLN HG2 H 2.373 0.04 2 46 109 9 GLN HG3 H 2.373 0.04 2 47 109 9 GLN HE21 H 7.521 0.04 2 48 109 9 GLN C C 172.706 0.4 1 49 109 9 GLN CA C 53.755 0.4 1 50 109 9 GLN CB C 26.823 0.4 1 51 109 9 GLN CG C 31.088 0.4 1 52 109 9 GLN N N 120.696 0.4 1 53 109 9 GLN NE2 N 112.335 0.4 1 54 110 10 THR H H 8.312 0.04 1 55 110 10 THR HA H 4.334 0.04 1 56 110 10 THR HB H 4.298 0.04 1 57 110 10 THR HG2 H 1.236 0.04 1 58 110 10 THR C C 173.532 0.4 1 59 110 10 THR CA C 59.697 0.4 1 60 110 10 THR CB C 67.171 0.4 1 61 110 10 THR CG2 C 18.939 0.4 1 62 110 10 THR N N 115.11 0.4 1 63 111 11 LEU H H 8.246 0.04 1 64 111 11 LEU HA H 4.186 0.04 1 65 111 11 LEU HB2 H 1.618 0.04 2 66 111 11 LEU HB3 H 1.618 0.04 2 67 111 11 LEU HG H 1.616 0.04 1 68 111 11 LEU HD1 H 0.873 0.04 2 69 111 11 LEU HD2 H 0.845 0.04 2 70 111 11 LEU C C 172.215 0.4 1 71 111 11 LEU CA C 53.637 0.4 1 72 111 11 LEU CB C 39.176 0.4 1 73 111 11 LEU CG C 24.079 0.4 1 74 111 11 LEU CD1 C 21.064 0.4 2 75 111 11 LEU CD2 C 21.265 0.4 2 76 111 11 LEU N N 123.209 0.4 1 77 112 12 GLN H H 8.21 0.04 1 78 112 12 GLN HA H 4.113 0.04 1 79 112 12 GLN HB2 H 2.056 0.04 2 80 112 12 GLN HB3 H 2.037 0.04 2 81 112 12 GLN HG2 H 2.375 0.04 2 82 112 12 GLN HG3 H 2.375 0.04 2 83 112 12 GLN HE21 H 7.497 0.04 2 84 112 12 GLN C C 174.971 0.4 1 85 112 12 GLN CA C 54.608 0.4 1 86 112 12 GLN CB C 26.133 0.4 1 87 112 12 GLN CG C 31.133 0.4 1 88 112 12 GLN N N 119.314 0.4 1 89 112 12 GLN NE2 N 112.053 0.4 1 90 113 13 ASP H H 8.167 0.04 1 91 113 13 ASP HA H 4.5 0.04 1 92 113 13 ASP HB2 H 2.716 0.04 2 93 113 13 ASP HB3 H 2.716 0.04 2 94 113 13 ASP C C 173.844 0.4 1 95 113 13 ASP CA C 52.741 0.4 1 96 113 13 ASP CB C 38.087 0.4 1 97 113 13 ASP N N 120.443 0.4 1 98 114 14 LEU H H 7.993 0.04 1 99 114 14 LEU HA H 4.239 0.04 1 100 114 14 LEU HB2 H 1.678 0.04 2 101 114 14 LEU HB3 H 1.599 0.04 2 102 114 14 LEU HG H 1.683 0.04 1 103 114 14 LEU HD1 H 0.886 0.04 2 104 114 14 LEU HD2 H 0.833 0.04 2 105 114 14 LEU C C 174.09 0.4 1 106 114 14 LEU CA C 53.414 0.4 1 107 114 14 LEU CB C 39.429 0.4 1 108 114 14 LEU CG C 24.162 0.4 1 109 114 14 LEU CD1 C 21.939 0.4 2 110 114 14 LEU CD2 C 20.426 0.4 2 111 114 14 LEU N N 121.293 0.4 1 112 115 15 LEU H H 8.118 0.04 1 113 115 15 LEU HA H 4.368 0.04 1 114 115 15 LEU HB2 H 1.73 0.04 2 115 115 15 LEU HB3 H 1.582 0.04 2 116 115 15 LEU HG H 1.707 0.04 1 117 115 15 LEU HD1 H 0.873 0.04 2 118 115 15 LEU HD2 H 0.831 0.04 2 119 115 15 LEU C C 175.116 0.4 1 120 115 15 LEU CB C 39.526 0.4 1 121 115 15 LEU CG C 24.051 0.4 1 122 115 15 LEU CD1 C 22.435 0.4 2 123 115 15 LEU CD2 C 20.417 0.4 2 124 115 15 LEU N N 120.63 0.4 1 125 116 16 THR H H 7.939 0.04 1 126 116 16 THR HA H 4.396 0.04 1 127 116 16 THR HB H 4.347 0.04 1 128 116 16 THR HG2 H 1.236 0.04 1 129 116 16 THR C C 175.195 0.4 1 130 116 16 THR CA C 59.166 0.4 1 131 116 16 THR CB C 67.017 0.4 1 132 116 16 THR CG2 C 18.771 0.4 1 133 116 16 THR N N 112.901 0.4 1 134 117 17 SER H H 8.198 0.04 1 135 117 17 SER HA H 4.441 0.04 1 136 117 17 SER HB2 H 3.935 0.04 2 137 117 17 SER HB3 H 3.935 0.04 2 138 117 17 SER C C 172.226 0.4 1 139 117 17 SER CA C 56.085 0.4 1 140 117 17 SER CB C 61.023 0.4 1 141 117 17 SER N N 117.47 0.4 1 142 118 18 ASP H H 8.424 0.04 1 143 118 18 ASP HA H 4.648 0.04 1 144 118 18 ASP HB2 H 2.717 0.04 2 145 118 18 ASP HB3 H 2.717 0.04 2 146 118 18 ASP C C 172.036 0.4 1 147 118 18 ASP CA C 51.984 0.4 1 148 118 18 ASP CB C 38.395 0.4 1 149 118 18 ASP N N 122.525 0.4 1 150 119 19 SER H H 8.237 0.04 1 151 119 19 SER HA H 4.377 0.04 1 152 119 19 SER HB2 H 3.88 0.04 2 153 119 19 SER HB3 H 3.88 0.04 2 154 119 19 SER C C 174.09 0.4 1 155 119 19 SER CA C 56.399 0.4 1 156 119 19 SER CB C 61.012 0.4 1 157 119 19 SER N N 115.731 0.4 1 158 120 20 LEU H H 8.112 0.04 1 159 120 20 LEU HA H 4.341 0.04 1 160 120 20 LEU HB2 H 1.655 0.04 2 161 120 20 LEU HB3 H 1.588 0.04 2 162 120 20 LEU HG H 1.635 0.04 1 163 120 20 LEU HD1 H 0.892 0.04 2 164 120 20 LEU HD2 H 0.836 0.04 2 165 120 20 LEU C C 172.26 0.4 1 166 120 20 LEU CA C 52.742 0.4 1 167 120 20 LEU CB C 39.498 0.4 1 168 120 20 LEU CG C 23.974 0.4 1 169 120 20 LEU CD1 C 22.228 0.4 2 170 120 20 LEU CD2 C 20.948 0.4 2 171 120 20 LEU N N 122.846 0.4 1 172 121 21 SER H H 8.097 0.04 1 173 121 21 SER HA H 4.394 0.04 1 174 121 21 SER HB2 H 3.858 0.04 2 175 121 21 SER HB3 H 3.858 0.04 2 176 121 21 SER C C 174.882 0.4 1 177 121 21 SER CA C 55.601 0.4 1 178 121 21 SER CB C 61.012 0.4 1 179 121 21 SER N N 115.243 0.4 1 180 122 22 HIS HA H 4.645 0.04 1 181 122 22 HIS HB2 H 3.112 0.04 2 182 122 22 HIS HB3 H 3.04 0.04 2 183 122 22 HIS CA C 53.086 0.4 1 184 122 22 HIS CB C 27.229 0.4 1 185 123 23 SER HA H 4.507 0.04 1 186 123 23 SER HB2 H 3.874 0.04 2 187 123 23 SER HB3 H 3.874 0.04 2 188 123 23 SER CA C 55.573 0.4 1 189 123 23 SER CB C 61.162 0.4 1 190 124 24 ASP H H 8.483 0.04 1 191 124 24 ASP HA H 4.683 0.04 1 192 124 24 ASP HB2 H 2.739 0.04 2 193 124 24 ASP HB3 H 2.739 0.04 2 194 124 24 ASP C C 171.612 0.4 1 195 124 24 ASP CA C 51.537 0.4 1 196 124 24 ASP CB C 38.485 0.4 1 197 124 24 ASP N N 122.543 0.4 1 198 125 25 GLY H H 8.406 0.04 1 199 125 25 GLY HA2 H 4.003 0.04 2 200 125 25 GLY HA3 H 4.003 0.04 2 201 125 25 GLY C C 174.179 0.4 1 202 125 25 GLY CA C 42.804 0.4 1 203 125 25 GLY N N 109.343 0.4 1 204 136 36 SER HA H 4.518 0.04 1 205 136 36 SER HB2 H 3.897 0.04 2 206 136 36 SER HB3 H 3.897 0.04 2 207 136 36 SER CA C 55.743 0.4 1 208 136 36 SER CB C 61.304 0.4 1 209 137 37 LEU H H 8.387 0.04 1 210 137 37 LEU HA H 4.341 0.04 1 211 137 37 LEU HB2 H 1.636 0.04 2 212 137 37 LEU HB3 H 1.636 0.04 2 213 137 37 LEU HG H 1.619 0.04 1 214 137 37 LEU HD1 H 0.908 0.04 2 215 137 37 LEU HD2 H 0.865 0.04 2 216 137 37 LEU C C 171.925 0.4 1 217 137 37 LEU CA C 52.889 0.4 1 218 137 37 LEU CB C 39.2 0.4 1 219 137 37 LEU CG C 24.172 0.4 1 220 137 37 LEU CD1 C 22.495 0.4 2 221 137 37 LEU CD2 C 20.847 0.4 2 222 137 37 LEU N N 123.956 0.4 1 223 138 38 GLU H H 8.437 0.04 1 224 138 38 GLU HA H 4.246 0.04 1 225 138 38 GLU HB2 H 2.067 0.04 2 226 138 38 GLU HB3 H 1.976 0.04 2 227 138 38 GLU HG2 H 2.289 0.04 2 228 138 38 GLU HG3 H 2.289 0.04 2 229 138 38 GLU C C 174.882 0.4 1 230 138 38 GLU CA C 54.464 0.4 1 231 138 38 GLU CB C 27.174 0.4 1 232 138 38 GLU CG C 33.545 0.4 1 233 138 38 GLU N N 121.168 0.4 1 234 139 39 CYS H H 8.229 0.04 1 235 139 39 CYS HA H 4.455 0.04 1 236 139 39 CYS HB2 H 2.92 0.04 2 237 139 39 CYS HB3 H 2.92 0.04 2 238 139 39 CYS C C 173.945 0.4 1 239 139 39 CYS CA C 56.085 0.4 1 240 139 39 CYS CB C 25.166 0.4 1 241 139 39 CYS N N 119.128 0.4 1 242 140 40 ASP H H 8.392 0.04 1 243 140 40 ASP HA H 4.657 0.04 1 244 140 40 ASP HB2 H 2.732 0.04 2 245 140 40 ASP HB3 H 2.732 0.04 2 246 140 40 ASP C C 171.769 0.4 1 247 140 40 ASP CA C 52.033 0.4 1 248 140 40 ASP CB C 38.165 0.4 1 249 140 40 ASP N N 122.886 0.4 1 250 141 41 MET H H 8.347 0.04 1 251 141 41 MET HA H 4.442 0.04 1 252 141 41 MET HB2 H 2.057 0.04 2 253 141 41 MET HB3 H 2.057 0.04 2 254 141 41 MET HG2 H 2.599 0.04 2 255 141 41 MET HG3 H 2.547 0.04 2 256 141 41 MET HE H 2.026 0.04 1 257 141 41 MET C C 174.101 0.4 1 258 141 41 MET CA C 53.032 0.4 1 259 141 41 MET CB C 29.684 0.4 1 260 141 41 MET CG C 29.309 0.4 1 261 141 41 MET CE C 14.419 0.4 1 262 141 41 MET N N 120.981 0.4 1 263 142 42 GLU H H 8.376 0.04 1 264 142 42 GLU HA H 4.332 0.04 1 265 142 42 GLU HB2 H 2.042 0.04 2 266 142 42 GLU HB3 H 2.042 0.04 2 267 142 42 GLU HG2 H 2.343 0.04 2 268 142 42 GLU HG3 H 2.343 0.04 2 269 142 42 GLU C C 174.492 0.4 1 270 142 42 GLU CA C 54.47 0.4 1 271 142 42 GLU CB C 26.872 0.4 1 272 142 42 GLU CG C 33.466 0.4 1 273 142 42 GLU N N 120.07 0.4 1 274 143 43 SER H H 8.074 0.04 1 275 143 43 SER HA H 4.291 0.04 1 276 143 43 SER HB2 H 3.914 0.04 2 277 143 43 SER HB3 H 3.914 0.04 2 278 143 43 SER C C 174.826 0.4 1 279 143 43 SER CA C 57.294 0.4 1 280 143 43 SER CB C 61 0.4 1 281 143 43 SER N N 115.121 0.4 1 282 144 44 ILE H H 7.799 0.04 1 283 144 44 ILE HA H 3.974 0.04 1 284 144 44 ILE HB H 1.959 0.04 1 285 144 44 ILE HG12 H 1.606 0.04 2 286 144 44 ILE HG13 H 1.606 0.04 2 287 144 44 ILE HG2 H 0.866 0.04 1 288 144 44 ILE HD1 H 0.858 0.04 1 289 144 44 ILE C C 172.818 0.4 1 290 144 44 ILE CA C 60.391 0.4 1 291 144 44 ILE CB C 35.555 0.4 1 292 144 44 ILE CG1 C 25.628 0.4 1 293 144 44 ILE CG2 C 14.741 0.4 1 294 144 44 ILE CD1 C 10.478 0.4 1 295 144 44 ILE N N 122.567 0.4 1 296 145 45 ILE H H 8.09 0.04 1 297 145 45 ILE HA H 3.934 0.04 1 298 145 45 ILE HB H 1.866 0.04 1 299 145 45 ILE HG12 H 1.567 0.04 2 300 145 45 ILE HG13 H 1.567 0.04 2 301 145 45 ILE HG2 H 0.867 0.04 1 302 145 45 ILE HD1 H 0.787 0.04 1 303 145 45 ILE C C 174.391 0.4 1 304 145 45 ILE CA C 60.368 0.4 1 305 145 45 ILE CB C 35.372 0.4 1 306 145 45 ILE CG1 C 25.477 0.4 1 307 145 45 ILE CG2 C 14.728 0.4 1 308 145 45 ILE CD1 C 10.359 0.4 1 309 145 45 ILE N N 122.608 0.4 1 310 146 46 ARG H H 8.257 0.04 1 311 146 46 ARG HA H 4.117 0.04 1 312 146 46 ARG HB2 H 1.898 0.04 2 313 146 46 ARG HB3 H 1.852 0.04 2 314 146 46 ARG HG2 H 1.646 0.04 2 315 146 46 ARG HG3 H 1.606 0.04 2 316 146 46 ARG HD2 H 3.204 0.04 2 317 146 46 ARG HD3 H 3.204 0.04 2 318 146 46 ARG C C 174.157 0.4 1 319 146 46 ARG CA C 54.655 0.4 1 320 146 46 ARG CB C 27.7 0.4 1 321 146 46 ARG CG C 24.271 0.4 1 322 146 46 ARG CD C 40.509 0.4 1 323 146 46 ARG N N 122.487 0.4 1 324 147 47 SER H H 8.168 0.04 1 325 147 47 SER HA H 4.386 0.04 1 326 147 47 SER HB2 H 3.931 0.04 2 327 147 47 SER HB3 H 3.931 0.04 2 328 147 47 SER C C 174.358 0.4 1 329 147 47 SER CA C 56.389 0.4 1 330 147 47 SER CB C 60.948 0.4 1 331 147 47 SER N N 115.742 0.4 1 332 148 48 GLU H H 8.373 0.04 1 333 148 48 GLU HA H 4.314 0.04 1 334 148 48 GLU HB2 H 2.073 0.04 2 335 148 48 GLU HB3 H 2.073 0.04 2 336 148 48 GLU HG2 H 2.35 0.04 2 337 148 48 GLU HG3 H 2.306 0.04 2 338 148 48 GLU C C 172.539 0.4 1 339 148 48 GLU CA C 54.281 0.4 1 340 148 48 GLU CB C 27.19 0.4 1 341 148 48 GLU CG C 33.372 0.4 1 342 148 48 GLU N N 121.634 0.4 1 343 149 49 LEU H H 8.013 0.04 1 344 149 49 LEU HA H 4.333 0.04 1 345 149 49 LEU HB2 H 1.77 0.04 2 346 149 49 LEU HB3 H 1.591 0.04 2 347 149 49 LEU HG H 1.688 0.04 1 348 149 49 LEU HD1 H 0.865 0.04 2 349 149 49 LEU HD2 H 0.834 0.04 2 350 149 49 LEU C C 174.246 0.4 1 351 149 49 LEU CA C 52.903 0.4 1 352 149 49 LEU CB C 39.344 0.4 1 353 149 49 LEU CG C 24.131 0.4 1 354 149 49 LEU CD1 C 20.69 0.4 2 355 149 49 LEU CD2 C 20.488 0.4 2 356 149 49 LEU N N 120.267 0.4 1 357 150 50 MET H H 8.039 0.04 1 358 150 50 MET HA H 4.567 0.04 1 359 150 50 MET HB2 H 2.101 0.04 2 360 150 50 MET HB3 H 2.013 0.04 2 361 150 50 MET HG2 H 2.605 0.04 2 362 150 50 MET HG3 H 2.544 0.04 2 363 150 50 MET C C 174.659 0.4 1 364 150 50 MET CA C 52.67 0.4 1 365 150 50 MET CB C 30.092 0.4 1 366 150 50 MET CG C 29.461 0.4 1 367 150 50 MET N N 119.263 0.4 1 368 151 51 ASP H H 8.191 0.04 1 369 151 51 ASP HA H 4.658 0.04 1 370 151 51 ASP HB2 H 2.764 0.04 2 371 151 51 ASP HB3 H 2.63 0.04 2 372 151 51 ASP C C 171.647 0.4 1 373 151 51 ASP CA C 51.582 0.4 1 374 151 51 ASP CB C 38.354 0.4 1 375 151 51 ASP N N 121.161 0.4 1 376 152 52 ALA H H 7.762 0.04 1 377 152 52 ALA HA H 4.13 0.04 1 378 152 52 ALA HB H 1.355 0.04 1 379 152 52 ALA C C 172.092 0.4 1 380 152 52 ALA CA C 51.086 0.4 1 381 152 52 ALA CB C 17.576 0.4 1 382 152 52 ALA N N 129.167 0.4 1 stop_ save_