data_17936 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; N/A ; _BMRB_accession_number 17936 _BMRB_flat_file_name bmr17936.str _Entry_type original _Submission_date 2011-09-13 _Accession_date 2011-09-13 _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 Barraud Pierre . . 2 Allain Frederic H.-T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 457 "13C chemical shifts" 263 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-06-29 update BMRB 'update entry citation' 2012-01-09 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the N-terminal dsRBD of Drosophila ADAR and interaction studies with RNA.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22210494 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Barraud Pierre . . 2 Heale Bret S.E. . 3 Allain Mary A. . stop_ _Journal_abbreviation Biochimie _Journal_name_full Biochimie _Journal_volume 94 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1499 _Page_last 1509 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name dADAR-dsRBD1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label dADAR-dsRBD1 $dADAR-dsRBD1 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_dADAR-dsRBD1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common dADAR-dsRBD1 _Molecular_mass 10262.124 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; SDPKKKMCKERIPQPKNTVA MLNELRHGLIYKLESQTGPV HAPLFTISVEVDGQKYLGQG RSKKVARIEAAATALRSFIQ FKDGAVLSPLKPA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 48 SER 2 49 ASP 3 50 PRO 4 51 LYS 5 52 LYS 6 53 LYS 7 54 MET 8 55 CYS 9 56 LYS 10 57 GLU 11 58 ARG 12 59 ILE 13 60 PRO 14 61 GLN 15 62 PRO 16 63 LYS 17 64 ASN 18 65 THR 19 66 VAL 20 67 ALA 21 68 MET 22 69 LEU 23 70 ASN 24 71 GLU 25 72 LEU 26 73 ARG 27 74 HIS 28 75 GLY 29 76 LEU 30 77 ILE 31 78 TYR 32 79 LYS 33 80 LEU 34 81 GLU 35 82 SER 36 83 GLN 37 84 THR 38 85 GLY 39 86 PRO 40 87 VAL 41 88 HIS 42 89 ALA 43 90 PRO 44 91 LEU 45 92 PHE 46 93 THR 47 94 ILE 48 95 SER 49 96 VAL 50 97 GLU 51 98 VAL 52 99 ASP 53 100 GLY 54 101 GLN 55 102 LYS 56 103 TYR 57 104 LEU 58 105 GLY 59 106 GLN 60 107 GLY 61 108 ARG 62 109 SER 63 110 LYS 64 111 LYS 65 112 VAL 66 113 ALA 67 114 ARG 68 115 ILE 69 116 GLU 70 117 ALA 71 118 ALA 72 119 ALA 73 120 THR 74 121 ALA 75 122 LEU 76 123 ARG 77 124 SER 78 125 PHE 79 126 ILE 80 127 GLN 81 128 PHE 82 129 LYS 83 130 ASP 84 131 GLY 85 132 ALA 86 133 VAL 87 134 LEU 88 135 SER 89 136 PRO 90 137 LEU 91 138 LYS 92 139 PRO 93 140 ALA 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 PDB 2LJH "Nmr Structure Of Double-Stranded Rna-Specific Editase Adar" 100.00 114 100.00 100.00 1.68e-60 EMBL CAA22774 "EG:BACN35H14.1 [Drosophila melanogaster]" 100.00 653 100.00 100.00 2.89e-55 GB AAF45665 "adenosine deaminase acting on RNA, isoform A [Drosophila melanogaster]" 100.00 632 100.00 100.00 2.19e-55 GB AAF63702 "alternative double-stranded RNA-specific adenosine deaminase b [Drosophila melanogaster]" 100.00 669 100.00 100.00 2.38e-55 GB AAF63703 "double-stranded RNA-specific adenosine deaminase a [Drosophila melanogaster]" 100.00 632 100.00 100.00 2.30e-55 GB AAK26850 "pre-mRNA adenosine deaminase [Drosophila melanogaster]" 100.00 632 100.00 100.00 2.19e-55 GB AAN09057 "adenosine deaminase acting on RNA, isoform B [Drosophila melanogaster]" 100.00 628 100.00 100.00 2.12e-55 REF NP_001033821 "adenosine deaminase acting on RNA, isoform C [Drosophila melanogaster]" 100.00 186 100.00 100.00 6.06e-60 REF NP_001245469 "adenosine deaminase acting on RNA, isoform I [Drosophila melanogaster]" 100.00 632 100.00 100.00 2.19e-55 REF NP_001245470 "adenosine deaminase acting on RNA, isoform J [Drosophila melanogaster]" 100.00 389 100.00 100.00 9.95e-58 REF NP_001245471 "adenosine deaminase acting on RNA, isoform K [Drosophila melanogaster]" 100.00 392 100.00 100.00 9.29e-58 REF NP_001245472 "adenosine deaminase acting on RNA, isoform O [Drosophila melanogaster]" 100.00 355 100.00 100.00 6.06e-58 SP Q9NII1 "RecName: Full=Double-stranded RNA-specific editase Adar; AltName: Full=Adenosine deaminase that act on RNA; AltName: Full=Pre-m" 100.00 676 100.00 100.00 2.50e-55 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $dADAR-dsRBD1 'fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster 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 $dADAR-dsRBD1 'recombinant technology' . Escherichia coli BL21(DE3)codon+RIL pET28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $dADAR-dsRBD1 . mM 0.8 1.2 [U-15N] H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_13C15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $dADAR-dsRBD1 . mM 0.8 1.2 '[U-13C; U-15N]' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_15N save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_13C15N save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_13C15N save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_13C15N save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_13C15N save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_13C15N save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_13C15N save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_13C15N save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_15N save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_13C15N save_ save_3D_1H-13C_NOESY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_13C15N 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' 25 . mM pH 6.5 . 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 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 external 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D H(CCO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_15N $sample_13C15N stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name dADAR-dsRBD1 _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 59 12 ILE HA H 4.373 0.050 1 2 59 12 ILE HB H 1.774 0.050 1 3 59 12 ILE HG12 H 1.083 0.050 2 4 59 12 ILE HG13 H 1.412 0.050 2 5 59 12 ILE HG2 H 0.858 0.050 1 6 59 12 ILE HD1 H 0.766 0.050 1 7 59 12 ILE CA C 58.391 0.200 1 8 59 12 ILE CB C 38.566 0.200 1 9 59 12 ILE CG1 C 26.873 0.200 1 10 59 12 ILE CG2 C 17.017 0.200 1 11 59 12 ILE CD1 C 12.676 0.200 1 12 60 13 PRO HA H 4.361 0.050 1 13 60 13 PRO HB2 H 2.233 0.050 1 14 60 13 PRO HB3 H 2.233 0.050 1 15 60 13 PRO HG2 H 1.953 0.050 1 16 60 13 PRO HG3 H 1.953 0.050 1 17 60 13 PRO HD2 H 3.590 0.050 2 18 60 13 PRO HD3 H 3.803 0.050 2 19 60 13 PRO CA C 63.120 0.200 1 20 60 13 PRO CB C 32.137 0.200 1 21 60 13 PRO CG C 27.261 0.200 1 22 60 13 PRO CD C 50.893 0.200 1 23 61 14 GLN HA H 4.468 0.050 1 24 61 14 GLN HB2 H 1.809 0.050 2 25 61 14 GLN HB3 H 1.981 0.050 2 26 61 14 GLN HG2 H 2.312 0.050 1 27 61 14 GLN HG3 H 2.312 0.050 1 28 61 14 GLN HE21 H 6.824 0.050 2 29 61 14 GLN HE22 H 7.490 0.050 2 30 61 14 GLN CA C 53.462 0.200 1 31 61 14 GLN CB C 29.070 0.200 1 32 61 14 GLN CG C 33.495 0.200 1 33 61 14 GLN NE2 N 112.814 0.200 1 34 64 17 ASN H H 7.530 0.050 1 35 64 17 ASN HA H 4.695 0.050 1 36 64 17 ASN HB2 H 2.888 0.050 2 37 64 17 ASN HB3 H 2.924 0.050 2 38 64 17 ASN HD21 H 6.873 0.050 2 39 64 17 ASN HD22 H 7.726 0.050 2 40 64 17 ASN CA C 51.708 0.200 1 41 64 17 ASN CB C 38.534 0.200 1 42 64 17 ASN N N 112.666 0.200 1 43 64 17 ASN ND2 N 113.032 0.200 1 44 65 18 THR H H 7.961 0.050 1 45 65 18 THR HA H 3.693 0.050 1 46 65 18 THR HB H 3.892 0.050 1 47 65 18 THR HG2 H 1.186 0.050 1 48 65 18 THR CA C 65.032 0.200 1 49 65 18 THR CB C 67.649 0.200 1 50 65 18 THR CG2 C 23.788 0.200 1 51 65 18 THR N N 112.254 0.200 1 52 66 19 VAL H H 7.051 0.050 1 53 66 19 VAL HA H 3.391 0.050 1 54 66 19 VAL HB H 1.875 0.050 1 55 66 19 VAL HG1 H 0.681 0.050 2 56 66 19 VAL HG2 H 0.661 0.050 2 57 66 19 VAL CA C 65.741 0.200 1 58 66 19 VAL CB C 31.830 0.200 1 59 66 19 VAL CG1 C 20.247 0.200 1 60 66 19 VAL CG2 C 22.641 0.200 1 61 66 19 VAL N N 122.266 0.200 1 62 67 20 ALA H H 7.571 0.050 1 63 67 20 ALA HA H 4.050 0.050 1 64 67 20 ALA HB H 1.357 0.050 1 65 67 20 ALA CA C 54.676 0.200 1 66 67 20 ALA CB C 18.280 0.200 1 67 67 20 ALA N N 122.426 0.200 1 68 68 21 MET H H 8.052 0.050 1 69 68 21 MET HA H 3.951 0.050 1 70 68 21 MET HB2 H 1.905 0.050 2 71 68 21 MET HB3 H 1.942 0.050 2 72 68 21 MET HG2 H 2.359 0.050 2 73 68 21 MET HG3 H 2.483 0.050 2 74 68 21 MET HE H 1.920 0.050 1 75 68 21 MET CA C 58.956 0.200 1 76 68 21 MET CB C 33.342 0.200 1 77 68 21 MET CG C 32.038 0.200 1 78 68 21 MET CE C 16.951 0.200 1 79 68 21 MET N N 117.336 0.200 1 80 69 22 LEU H H 8.300 0.050 1 81 69 22 LEU HA H 3.979 0.050 1 82 69 22 LEU HB2 H 1.249 0.050 2 83 69 22 LEU HB3 H 1.990 0.050 2 84 69 22 LEU HG H 0.849 0.050 1 85 69 22 LEU HD1 H 0.733 0.050 1 86 69 22 LEU CA C 57.932 0.200 1 87 69 22 LEU CB C 40.890 0.200 1 88 69 22 LEU CG C 26.626 0.200 1 89 69 22 LEU CD1 C 22.745 0.200 1 90 69 22 LEU N N 120.553 0.200 1 91 70 23 ASN H H 7.953 0.050 1 92 70 23 ASN HA H 4.609 0.050 1 93 70 23 ASN HB2 H 2.797 0.050 2 94 70 23 ASN HB3 H 2.827 0.050 2 95 70 23 ASN HD21 H 6.860 0.050 2 96 70 23 ASN HD22 H 7.742 0.050 2 97 70 23 ASN CA C 54.817 0.200 1 98 70 23 ASN CB C 38.505 0.200 1 99 70 23 ASN N N 116.388 0.200 1 100 70 23 ASN ND2 N 114.517 0.200 1 101 71 24 GLU H H 7.299 0.050 1 102 71 24 GLU HA H 4.039 0.050 1 103 71 24 GLU HB2 H 2.031 0.050 1 104 71 24 GLU HB3 H 2.031 0.050 1 105 71 24 GLU HG2 H 2.222 0.050 2 106 71 24 GLU HG3 H 2.401 0.050 2 107 71 24 GLU CA C 57.909 0.200 1 108 71 24 GLU CB C 29.791 0.200 1 109 71 24 GLU CG C 36.362 0.200 1 110 71 24 GLU N N 115.648 0.200 1 111 72 25 LEU H H 7.264 0.050 1 112 72 25 LEU HA H 4.158 0.050 1 113 72 25 LEU HB2 H 1.271 0.050 2 114 72 25 LEU HB3 H 1.703 0.050 2 115 72 25 LEU HG H 1.609 0.050 1 116 72 25 LEU HD1 H 0.482 0.050 2 117 72 25 LEU HD2 H 0.626 0.050 2 118 72 25 LEU CA C 56.127 0.200 1 119 72 25 LEU CB C 43.514 0.200 1 120 72 25 LEU CG C 27.043 0.200 1 121 72 25 LEU CD1 C 25.249 0.200 1 122 72 25 LEU CD2 C 22.622 0.200 1 123 72 25 LEU N N 118.197 0.200 1 124 73 26 ARG H H 8.130 0.050 1 125 73 26 ARG HA H 4.490 0.050 1 126 73 26 ARG HB2 H 1.640 0.050 2 127 73 26 ARG HB3 H 1.691 0.050 2 128 73 26 ARG HG2 H 1.363 0.050 2 129 73 26 ARG HG3 H 1.405 0.050 2 130 73 26 ARG HD2 H 3.116 0.050 2 131 73 26 ARG HD3 H 3.432 0.050 2 132 73 26 ARG HE H 8.305 0.050 1 133 73 26 ARG CA C 53.213 0.200 1 134 73 26 ARG CB C 32.939 0.200 1 135 73 26 ARG CG C 26.761 0.200 1 136 73 26 ARG CD C 42.324 0.200 1 137 73 26 ARG N N 120.223 0.200 1 138 73 26 ARG NE N 84.560 0.200 1 139 74 27 HIS H H 8.384 0.050 1 140 74 27 HIS HA H 4.698 0.050 1 141 74 27 HIS HB2 H 3.067 0.050 1 142 74 27 HIS HB3 H 3.067 0.050 1 143 74 27 HIS HD2 H 7.108 0.050 1 144 74 27 HIS HE1 H 8.066 0.050 1 145 74 27 HIS CA C 55.596 0.200 1 146 74 27 HIS CB C 30.711 0.200 1 147 74 27 HIS CD2 C 119.920 0.200 1 148 74 27 HIS CE1 C 137.609 0.200 1 149 74 27 HIS N N 120.786 0.200 1 150 75 28 GLY H H 8.443 0.050 1 151 75 28 GLY HA2 H 3.686 0.050 2 152 75 28 GLY HA3 H 3.771 0.050 2 153 75 28 GLY CA C 46.436 0.200 1 154 75 28 GLY N N 110.040 0.200 1 155 76 29 LEU H H 8.004 0.050 1 156 76 29 LEU HA H 4.167 0.050 1 157 76 29 LEU HB2 H 0.797 0.050 2 158 76 29 LEU HB3 H 1.591 0.050 2 159 76 29 LEU HG H 0.708 0.050 1 160 76 29 LEU CA C 55.160 0.200 1 161 76 29 LEU CB C 41.859 0.200 1 162 76 29 LEU CG C 26.823 0.200 1 163 76 29 LEU N N 119.337 0.200 1 164 77 30 ILE H H 8.219 0.050 1 165 77 30 ILE HA H 4.211 0.050 1 166 77 30 ILE HB H 1.649 0.050 1 167 77 30 ILE HG12 H 1.082 0.050 2 168 77 30 ILE HG13 H 1.460 0.050 2 169 77 30 ILE HG2 H 0.746 0.050 1 170 77 30 ILE HD1 H 0.739 0.050 1 171 77 30 ILE CA C 59.758 0.200 1 172 77 30 ILE CB C 39.896 0.200 1 173 77 30 ILE CG1 C 26.869 0.200 1 174 77 30 ILE CG2 C 17.363 0.200 1 175 77 30 ILE CD1 C 12.272 0.200 1 176 77 30 ILE N N 121.552 0.200 1 177 78 31 TYR H H 8.660 0.050 1 178 78 31 TYR HA H 5.079 0.050 1 179 78 31 TYR HB2 H 2.452 0.050 2 180 78 31 TYR HB3 H 2.806 0.050 2 181 78 31 TYR HD1 H 6.818 0.050 1 182 78 31 TYR HD2 H 6.818 0.050 1 183 78 31 TYR HE1 H 6.573 0.050 1 184 78 31 TYR HE2 H 6.573 0.050 1 185 78 31 TYR CA C 56.890 0.200 1 186 78 31 TYR CB C 38.574 0.200 1 187 78 31 TYR CD1 C 132.886 0.200 1 188 78 31 TYR CE1 C 117.391 0.200 1 189 78 31 TYR N N 127.812 0.200 1 190 79 32 LYS H H 9.271 0.050 1 191 79 32 LYS HB2 H 1.574 0.050 2 192 79 32 LYS HB3 H 1.730 0.050 2 193 79 32 LYS HG2 H 1.015 0.050 2 194 79 32 LYS HG3 H 1.222 0.050 2 195 79 32 LYS HD2 H 1.494 0.050 1 196 79 32 LYS HD3 H 1.494 0.050 1 197 79 32 LYS HE2 H 2.809 0.050 1 198 79 32 LYS HE3 H 2.809 0.050 1 199 79 32 LYS CB C 35.505 0.200 1 200 79 32 LYS CG C 25.201 0.200 1 201 79 32 LYS CD C 29.375 0.200 1 202 79 32 LYS CE C 42.114 0.200 1 203 79 32 LYS N N 125.857 0.200 1 204 80 33 LEU H H 8.721 0.050 1 205 80 33 LEU HA H 4.441 0.050 1 206 80 33 LEU HB2 H 1.326 0.050 2 207 80 33 LEU HB3 H 1.955 0.050 2 208 80 33 LEU HG H 1.446 0.050 1 209 80 33 LEU HD1 H 0.964 0.050 2 210 80 33 LEU HD2 H 1.075 0.050 2 211 80 33 LEU CA C 55.114 0.200 1 212 80 33 LEU CB C 41.248 0.200 1 213 80 33 LEU CG C 27.470 0.200 1 214 80 33 LEU CD1 C 26.216 0.200 1 215 80 33 LEU CD2 C 24.638 0.200 1 216 80 33 LEU N N 125.551 0.200 1 217 81 34 GLU H H 9.050 0.050 1 218 81 34 GLU HA H 4.251 0.050 1 219 81 34 GLU HG2 H 2.040 0.050 2 220 81 34 GLU HG3 H 2.235 0.050 2 221 81 34 GLU CA C 57.379 0.200 1 222 81 34 GLU CG C 34.121 0.200 1 223 81 34 GLU N N 130.089 0.200 1 224 82 35 SER H H 7.612 0.050 1 225 82 35 SER HA H 4.488 0.050 1 226 82 35 SER HB2 H 3.687 0.050 2 227 82 35 SER HB3 H 3.881 0.050 2 228 82 35 SER CA C 57.958 0.200 1 229 82 35 SER CB C 64.920 0.200 1 230 82 35 SER N N 107.868 0.200 1 231 83 36 GLN HA H 4.868 0.050 1 232 83 36 GLN HB2 H 1.729 0.050 2 233 83 36 GLN HB3 H 1.812 0.050 2 234 83 36 GLN HG2 H 1.510 0.050 2 235 83 36 GLN HG3 H 1.736 0.050 2 236 83 36 GLN HE21 H 6.669 0.050 2 237 83 36 GLN HE22 H 7.045 0.050 2 238 83 36 GLN CA C 55.060 0.200 1 239 83 36 GLN CB C 30.969 0.200 1 240 83 36 GLN CG C 33.208 0.200 1 241 83 36 GLN NE2 N 111.132 0.200 1 242 84 37 THR H H 8.478 0.050 1 243 84 37 THR HA H 4.667 0.050 1 244 84 37 THR HB H 4.204 0.050 1 245 84 37 THR HG2 H 1.041 0.050 1 246 84 37 THR CA C 59.866 0.200 1 247 84 37 THR CB C 71.445 0.200 1 248 84 37 THR CG2 C 21.175 0.200 1 249 84 37 THR N N 116.989 0.200 1 250 85 38 GLY H H 8.222 0.050 1 251 85 38 GLY HA2 H 3.730 0.050 2 252 85 38 GLY HA3 H 4.335 0.050 2 253 85 38 GLY CA C 43.945 0.200 1 254 85 38 GLY N N 107.727 0.200 1 255 86 39 PRO HA H 4.396 0.050 1 256 86 39 PRO HB2 H 2.147 0.050 2 257 86 39 PRO HB3 H 1.583 0.050 2 258 86 39 PRO HG2 H 1.363 0.050 2 259 86 39 PRO HG3 H 1.837 0.050 2 260 86 39 PRO HD2 H 3.390 0.050 2 261 86 39 PRO HD3 H 3.452 0.050 2 262 86 39 PRO CA C 62.094 0.200 1 263 86 39 PRO CB C 32.248 0.200 1 264 86 39 PRO CG C 26.912 0.200 1 265 86 39 PRO CD C 48.768 0.200 1 266 87 40 VAL HA H 3.575 0.050 1 267 87 40 VAL HB H 2.006 0.050 1 268 87 40 VAL HG1 H 0.875 0.050 2 269 87 40 VAL HG2 H 0.934 0.050 2 270 87 40 VAL CA C 65.301 0.200 1 271 87 40 VAL CB C 31.626 0.200 1 272 87 40 VAL CG1 C 20.594 0.200 1 273 87 40 VAL CG2 C 21.018 0.200 1 274 88 41 HIS H H 8.350 0.050 1 275 88 41 HIS HA H 4.546 0.050 1 276 88 41 HIS HB2 H 2.942 0.050 2 277 88 41 HIS HB3 H 3.234 0.050 2 278 88 41 HIS HD2 H 6.904 0.050 1 279 88 41 HIS HE1 H 7.706 0.050 1 280 88 41 HIS CA C 56.088 0.200 1 281 88 41 HIS CB C 30.488 0.200 1 282 88 41 HIS CD2 C 118.719 0.200 1 283 88 41 HIS CE1 C 139.282 0.200 1 284 88 41 HIS N N 121.893 0.200 1 285 89 42 ALA H H 7.248 0.050 1 286 89 42 ALA HA H 4.513 0.050 1 287 89 42 ALA HB H 0.926 0.050 1 288 89 42 ALA CA C 50.759 0.200 1 289 89 42 ALA CB C 18.473 0.200 1 290 89 42 ALA N N 124.247 0.200 1 291 90 43 PRO HA H 4.316 0.050 1 292 90 43 PRO HB2 H 1.748 0.050 2 293 90 43 PRO HB3 H 1.001 0.050 2 294 90 43 PRO HG2 H 1.820 0.050 2 295 90 43 PRO HG3 H 1.887 0.050 2 296 90 43 PRO HD2 H 3.366 0.050 1 297 90 43 PRO HD3 H 3.366 0.050 1 298 90 43 PRO CA C 62.981 0.200 1 299 90 43 PRO CB C 32.934 0.200 1 300 90 43 PRO CG C 26.938 0.200 1 301 90 43 PRO CD C 49.632 0.200 1 302 91 44 LEU H H 8.351 0.050 1 303 91 44 LEU HA H 4.394 0.050 1 304 91 44 LEU HB2 H 1.045 0.050 2 305 91 44 LEU HB3 H 1.494 0.050 2 306 91 44 LEU HG H 1.147 0.050 1 307 91 44 LEU HD1 H 0.581 0.050 2 308 91 44 LEU HD2 H 0.660 0.050 2 309 91 44 LEU CA C 53.586 0.200 1 310 91 44 LEU CB C 44.063 0.200 1 311 91 44 LEU CG C 27.033 0.200 1 312 91 44 LEU CD1 C 25.094 0.200 1 313 91 44 LEU CD2 C 23.639 0.200 1 314 91 44 LEU N N 119.038 0.200 1 315 92 45 PHE H H 9.079 0.050 1 316 92 45 PHE HA H 4.876 0.050 1 317 92 45 PHE HB2 H 2.668 0.050 2 318 92 45 PHE HB3 H 2.561 0.050 2 319 92 45 PHE HD1 H 6.971 0.050 1 320 92 45 PHE HD2 H 6.971 0.050 1 321 92 45 PHE HE1 H 7.252 0.050 1 322 92 45 PHE HE2 H 7.252 0.050 1 323 92 45 PHE HZ H 7.250 0.050 1 324 92 45 PHE CA C 57.788 0.200 1 325 92 45 PHE CB C 40.971 0.200 1 326 92 45 PHE CD1 C 131.145 0.200 1 327 92 45 PHE CE1 C 131.579 0.200 1 328 92 45 PHE CZ C 130.246 0.200 1 329 92 45 PHE N N 126.372 0.200 1 330 93 46 THR H H 8.607 0.050 1 331 93 46 THR HA H 5.264 0.050 1 332 93 46 THR HB H 4.062 0.050 1 333 93 46 THR HG2 H 1.092 0.050 1 334 93 46 THR CA C 62.174 0.200 1 335 93 46 THR CB C 69.926 0.200 1 336 93 46 THR CG2 C 21.631 0.200 1 337 93 46 THR N N 117.069 0.200 1 338 94 47 ILE H H 9.322 0.050 1 339 94 47 ILE HA H 5.190 0.050 1 340 94 47 ILE HB H 1.472 0.050 1 341 94 47 ILE HG12 H 1.433 0.050 2 342 94 47 ILE HG13 H 1.231 0.050 2 343 94 47 ILE HG2 H 0.903 0.050 1 344 94 47 ILE HD1 H 0.762 0.050 1 345 94 47 ILE CA C 57.756 0.200 1 346 94 47 ILE CB C 40.495 0.200 1 347 94 47 ILE CG1 C 28.788 0.200 1 348 94 47 ILE CG2 C 18.536 0.200 1 349 94 47 ILE CD1 C 12.454 0.200 1 350 94 47 ILE N N 130.160 0.200 1 351 95 48 SER H H 9.673 0.050 1 352 95 48 SER HA H 5.880 0.050 1 353 95 48 SER HB2 H 3.587 0.050 1 354 95 48 SER HB3 H 3.587 0.050 1 355 95 48 SER CA C 54.841 0.200 1 356 95 48 SER CB C 67.727 0.200 1 357 95 48 SER N N 119.865 0.200 1 358 96 49 VAL H H 8.877 0.050 1 359 96 49 VAL HA H 4.568 0.050 1 360 96 49 VAL HB H 1.439 0.050 1 361 96 49 VAL HG1 H 0.176 0.050 2 362 96 49 VAL HG2 H 0.626 0.050 2 363 96 49 VAL CA C 59.809 0.200 1 364 96 49 VAL CB C 35.493 0.200 1 365 96 49 VAL CG1 C 21.631 0.200 1 366 96 49 VAL CG2 C 18.899 0.200 1 367 96 49 VAL N N 118.215 0.200 1 368 97 50 GLU H H 7.845 0.050 1 369 97 50 GLU HA H 5.192 0.050 1 370 97 50 GLU HB2 H 1.705 0.050 2 371 97 50 GLU HB3 H 1.821 0.050 2 372 97 50 GLU HG2 H 1.700 0.050 2 373 97 50 GLU HG3 H 1.827 0.050 2 374 97 50 GLU CA C 54.513 0.200 1 375 97 50 GLU CB C 31.012 0.200 1 376 97 50 GLU CG C 36.627 0.200 1 377 97 50 GLU N N 128.740 0.200 1 378 98 51 VAL H H 8.995 0.050 1 379 98 51 VAL HA H 4.208 0.050 1 380 98 51 VAL HB H 2.157 0.050 1 381 98 51 VAL HG1 H 0.860 0.050 2 382 98 51 VAL HG2 H 0.753 0.050 2 383 98 51 VAL CA C 61.218 0.200 1 384 98 51 VAL CB C 34.395 0.200 1 385 98 51 VAL CG1 C 22.126 0.200 1 386 98 51 VAL CG2 C 22.797 0.200 1 387 98 51 VAL N N 125.354 0.200 1 388 99 52 ASP H H 9.451 0.050 1 389 99 52 ASP HA H 4.228 0.050 1 390 99 52 ASP HB2 H 2.695 0.050 2 391 99 52 ASP HB3 H 2.895 0.050 2 392 99 52 ASP CA C 55.141 0.200 1 393 99 52 ASP CB C 39.108 0.200 1 394 99 52 ASP N N 129.856 0.200 1 395 100 53 GLY H H 8.645 0.050 1 396 100 53 GLY HA2 H 3.541 0.050 2 397 100 53 GLY HA3 H 4.042 0.050 2 398 100 53 GLY CA C 45.400 0.200 1 399 100 53 GLY N N 103.064 0.200 1 400 101 54 GLN H H 7.647 0.050 1 401 101 54 GLN HA H 4.412 0.050 1 402 101 54 GLN HB2 H 1.652 0.050 2 403 101 54 GLN HB3 H 1.819 0.050 2 404 101 54 GLN HG2 H 1.953 0.050 2 405 101 54 GLN HG3 H 2.020 0.050 2 406 101 54 GLN HE21 H 7.385 0.050 2 407 101 54 GLN HE22 H 6.694 0.050 2 408 101 54 GLN CA C 53.539 0.200 1 409 101 54 GLN CB C 31.147 0.200 1 410 101 54 GLN CG C 33.343 0.200 1 411 101 54 GLN N N 119.911 0.200 1 412 101 54 GLN NE2 N 112.821 0.200 1 413 102 55 LYS H H 8.211 0.050 1 414 102 55 LYS HA H 4.456 0.050 1 415 102 55 LYS HB2 H 1.375 0.050 2 416 102 55 LYS HB3 H 1.500 0.050 2 417 102 55 LYS HG2 H 1.008 0.050 2 418 102 55 LYS HG3 H 1.247 0.050 2 419 102 55 LYS HD2 H 1.452 0.050 2 420 102 55 LYS HD3 H 1.497 0.050 2 421 102 55 LYS HE2 H 2.689 0.050 2 422 102 55 LYS HE3 H 2.742 0.050 2 423 102 55 LYS CA C 56.222 0.200 1 424 102 55 LYS CB C 34.054 0.200 1 425 102 55 LYS CG C 26.045 0.200 1 426 102 55 LYS CD C 29.347 0.200 1 427 102 55 LYS CE C 41.816 0.200 1 428 102 55 LYS N N 122.685 0.200 1 429 103 56 TYR H H 8.806 0.050 1 430 103 56 TYR HA H 4.625 0.050 1 431 103 56 TYR HB2 H 2.699 0.050 2 432 103 56 TYR HB3 H 2.779 0.050 2 433 103 56 TYR HD1 H 6.988 0.050 1 434 103 56 TYR HD2 H 6.988 0.050 1 435 103 56 TYR HE1 H 6.729 0.050 1 436 103 56 TYR HE2 H 6.729 0.050 1 437 103 56 TYR CA C 57.718 0.200 1 438 103 56 TYR CB C 40.248 0.200 1 439 103 56 TYR CD2 C 133.329 0.200 1 440 103 56 TYR CE2 C 117.979 0.200 1 441 103 56 TYR N N 125.300 0.200 1 442 104 57 LEU H H 8.521 0.050 1 443 104 57 LEU HA H 5.330 0.050 1 444 104 57 LEU HB2 H 1.254 0.050 2 445 104 57 LEU HB3 H 1.645 0.050 2 446 104 57 LEU HG H 1.471 0.050 1 447 104 57 LEU HD1 H 0.643 0.050 2 448 104 57 LEU HD2 H 0.726 0.050 2 449 104 57 LEU CA C 54.086 0.200 1 450 104 57 LEU CB C 45.352 0.200 1 451 104 57 LEU CG C 27.959 0.200 1 452 104 57 LEU CD1 C 24.337 0.200 1 453 104 57 LEU CD2 C 25.074 0.200 1 454 104 57 LEU N N 121.590 0.200 1 455 105 58 GLY H H 9.071 0.050 1 456 105 58 GLY HA2 H 3.808 0.050 2 457 105 58 GLY HA3 H 4.459 0.050 2 458 105 58 GLY CA C 44.243 0.200 1 459 105 58 GLY N N 107.496 0.200 1 460 106 59 GLN H H 8.423 0.050 1 461 106 59 GLN HA H 6.052 0.050 1 462 106 59 GLN HB2 H 1.865 0.050 1 463 106 59 GLN HB3 H 1.865 0.050 1 464 106 59 GLN HG2 H 2.159 0.050 2 465 106 59 GLN HG3 H 2.442 0.050 2 466 106 59 GLN HE21 H 6.713 0.050 2 467 106 59 GLN HE22 H 7.346 0.050 2 468 106 59 GLN CA C 53.454 0.200 1 469 106 59 GLN CB C 33.812 0.200 1 470 106 59 GLN CG C 34.250 0.200 1 471 106 59 GLN N N 118.792 0.200 1 472 106 59 GLN NE2 N 112.317 0.200 1 473 107 60 GLY H H 8.378 0.050 1 474 107 60 GLY HA2 H 4.013 0.050 2 475 107 60 GLY HA3 H 4.312 0.050 2 476 107 60 GLY CA C 45.456 0.200 1 477 107 60 GLY N N 103.848 0.200 1 478 108 61 ARG H H 9.003 0.050 1 479 108 61 ARG HA H 4.772 0.050 1 480 108 61 ARG HB2 H 1.897 0.050 2 481 108 61 ARG HB3 H 2.027 0.050 2 482 108 61 ARG HG2 H 1.659 0.050 2 483 108 61 ARG HG3 H 1.701 0.050 2 484 108 61 ARG HD2 H 3.148 0.050 2 485 108 61 ARG HD3 H 3.244 0.050 2 486 108 61 ARG CA C 56.495 0.200 1 487 108 61 ARG CB C 29.601 0.200 1 488 108 61 ARG CG C 27.187 0.200 1 489 108 61 ARG CD C 42.830 0.200 1 490 108 61 ARG N N 118.986 0.200 1 491 109 62 SER H H 7.488 0.050 1 492 109 62 SER HA H 4.560 0.050 1 493 109 62 SER HB2 H 3.793 0.050 2 494 109 62 SER HB3 H 4.033 0.050 2 495 109 62 SER CA C 55.715 0.200 1 496 109 62 SER CB C 66.321 0.200 1 497 109 62 SER N N 110.100 0.200 1 498 110 63 LYS H H 8.591 0.050 1 499 110 63 LYS HA H 3.260 0.050 1 500 110 63 LYS HB2 H 1.350 0.050 2 501 110 63 LYS HB3 H 1.398 0.050 2 502 110 63 LYS HG2 H 0.484 0.050 2 503 110 63 LYS HG3 H 0.571 0.050 2 504 110 63 LYS HD2 H 1.661 0.050 2 505 110 63 LYS HD3 H 1.701 0.050 2 506 110 63 LYS HE2 H 2.670 0.050 1 507 110 63 LYS HE3 H 2.670 0.050 1 508 110 63 LYS CA C 60.516 0.200 1 509 110 63 LYS CB C 31.386 0.200 1 510 110 63 LYS CG C 26.322 0.200 1 511 110 63 LYS CD C 27.194 0.200 1 512 110 63 LYS CE C 41.704 0.200 1 513 110 63 LYS N N 123.195 0.200 1 514 111 64 LYS H H 8.041 0.050 1 515 111 64 LYS HA H 3.710 0.050 1 516 111 64 LYS HB2 H 1.583 0.050 2 517 111 64 LYS HB3 H 1.753 0.050 2 518 111 64 LYS HG2 H 1.148 0.050 2 519 111 64 LYS HG3 H 1.360 0.050 2 520 111 64 LYS HD2 H 1.558 0.050 1 521 111 64 LYS HD3 H 1.558 0.050 1 522 111 64 LYS HE2 H 2.827 0.050 1 523 111 64 LYS HE3 H 2.827 0.050 1 524 111 64 LYS CA C 59.755 0.200 1 525 111 64 LYS CB C 32.413 0.200 1 526 111 64 LYS CG C 24.758 0.200 1 527 111 64 LYS CD C 29.408 0.200 1 528 111 64 LYS CE C 41.830 0.200 1 529 111 64 LYS N N 117.995 0.200 1 530 112 65 VAL H H 7.336 0.050 1 531 112 65 VAL HA H 3.577 0.050 1 532 112 65 VAL HB H 1.867 0.050 1 533 112 65 VAL HG1 H 0.977 0.050 2 534 112 65 VAL HG2 H 1.092 0.050 2 535 112 65 VAL CA C 66.038 0.200 1 536 112 65 VAL CB C 32.084 0.200 1 537 112 65 VAL CG1 C 23.111 0.200 1 538 112 65 VAL CG2 C 21.666 0.200 1 539 112 65 VAL N N 117.800 0.200 1 540 113 66 ALA H H 7.863 0.050 1 541 113 66 ALA HA H 3.643 0.050 1 542 113 66 ALA HB H 1.301 0.050 1 543 113 66 ALA CA C 55.665 0.200 1 544 113 66 ALA CB C 18.194 0.200 1 545 113 66 ALA N N 121.915 0.200 1 546 114 67 ARG H H 7.996 0.050 1 547 114 67 ARG HA H 3.678 0.050 1 548 114 67 ARG HB2 H 1.418 0.050 2 549 114 67 ARG HB3 H 1.641 0.050 2 550 114 67 ARG HG2 H 1.016 0.050 2 551 114 67 ARG HG3 H 1.344 0.050 2 552 114 67 ARG HD2 H 2.571 0.050 2 553 114 67 ARG HD3 H 2.672 0.050 2 554 114 67 ARG CA C 60.340 0.200 1 555 114 67 ARG CB C 30.525 0.200 1 556 114 67 ARG CG C 28.394 0.200 1 557 114 67 ARG CD C 43.412 0.200 1 558 114 67 ARG N N 117.110 0.200 1 559 115 68 ILE H H 7.359 0.050 1 560 115 68 ILE HA H 3.541 0.050 1 561 115 68 ILE HB H 2.057 0.050 1 562 115 68 ILE HG12 H 1.644 0.050 2 563 115 68 ILE HG13 H 1.111 0.050 2 564 115 68 ILE HG2 H 0.950 0.050 1 565 115 68 ILE HD1 H 0.800 0.050 1 566 115 68 ILE CA C 64.389 0.200 1 567 115 68 ILE CB C 37.890 0.200 1 568 115 68 ILE CG1 C 29.857 0.200 1 569 115 68 ILE CG2 C 16.680 0.200 1 570 115 68 ILE CD1 C 13.189 0.200 1 571 115 68 ILE N N 119.448 0.200 1 572 116 69 GLU H H 8.441 0.050 1 573 116 69 GLU HA H 4.226 0.050 1 574 116 69 GLU HB2 H 1.997 0.050 2 575 116 69 GLU HB3 H 2.247 0.050 2 576 116 69 GLU HG2 H 2.408 0.050 2 577 116 69 GLU HG3 H 2.544 0.050 2 578 116 69 GLU CA C 58.472 0.200 1 579 116 69 GLU CB C 29.371 0.200 1 580 116 69 GLU CG C 36.034 0.200 1 581 116 69 GLU N N 120.002 0.200 1 582 117 70 ALA H H 8.488 0.050 1 583 117 70 ALA HA H 3.816 0.050 1 584 117 70 ALA HB H 1.449 0.050 1 585 117 70 ALA CA C 55.569 0.200 1 586 117 70 ALA CB C 17.593 0.200 1 587 117 70 ALA N N 126.793 0.200 1 588 118 71 ALA H H 8.215 0.050 1 589 118 71 ALA HA H 3.929 0.050 1 590 118 71 ALA HB H 1.461 0.050 1 591 118 71 ALA CA C 54.789 0.200 1 592 118 71 ALA CB C 17.480 0.200 1 593 118 71 ALA N N 118.014 0.200 1 594 119 72 ALA H H 8.289 0.050 1 595 119 72 ALA HA H 3.851 0.050 1 596 119 72 ALA HB H 1.576 0.050 1 597 119 72 ALA CA C 55.400 0.200 1 598 119 72 ALA CB C 18.510 0.200 1 599 119 72 ALA N N 119.217 0.200 1 600 120 73 THR H H 8.190 0.050 1 601 120 73 THR HA H 3.734 0.050 1 602 120 73 THR HB H 4.376 0.050 1 603 120 73 THR HG2 H 1.512 0.050 1 604 120 73 THR CA C 66.564 0.200 1 605 120 73 THR CB C 68.361 0.200 1 606 120 73 THR CG2 C 22.679 0.200 1 607 120 73 THR N N 116.263 0.200 1 608 121 74 ALA H H 7.865 0.050 1 609 121 74 ALA HA H 2.482 0.050 1 610 121 74 ALA HB H 0.945 0.050 1 611 121 74 ALA CA C 54.697 0.200 1 612 121 74 ALA CB C 18.985 0.200 1 613 121 74 ALA N N 125.118 0.200 1 614 122 75 LEU H H 8.483 0.050 1 615 122 75 LEU HA H 3.724 0.050 1 616 122 75 LEU HB2 H 1.229 0.050 2 617 122 75 LEU HB3 H 1.769 0.050 2 618 122 75 LEU HG H 1.650 0.050 1 619 122 75 LEU HD1 H 0.738 0.050 2 620 122 75 LEU HD2 H 0.542 0.050 2 621 122 75 LEU CA C 57.918 0.200 1 622 122 75 LEU CB C 42.013 0.200 1 623 122 75 LEU CG C 27.157 0.200 1 624 122 75 LEU CD1 C 26.251 0.200 1 625 122 75 LEU CD2 C 23.914 0.200 1 626 122 75 LEU N N 118.442 0.200 1 627 123 76 ARG H H 7.509 0.050 1 628 123 76 ARG HA H 4.044 0.050 1 629 123 76 ARG HB2 H 1.859 0.050 2 630 123 76 ARG HB3 H 1.910 0.050 2 631 123 76 ARG HG2 H 1.598 0.050 2 632 123 76 ARG HG3 H 1.868 0.050 2 633 123 76 ARG HD2 H 3.165 0.050 2 634 123 76 ARG HD3 H 3.227 0.050 2 635 123 76 ARG CA C 58.671 0.200 1 636 123 76 ARG CB C 30.166 0.200 1 637 123 76 ARG CG C 28.500 0.200 1 638 123 76 ARG CD C 43.739 0.200 1 639 123 76 ARG N N 116.297 0.200 1 640 124 77 SER H H 7.446 0.050 1 641 124 77 SER HA H 4.275 0.050 1 642 124 77 SER HB2 H 3.719 0.050 2 643 124 77 SER HB3 H 3.785 0.050 2 644 124 77 SER CA C 60.327 0.200 1 645 124 77 SER CB C 63.919 0.200 1 646 124 77 SER N N 113.838 0.200 1 647 125 78 PHE H H 7.629 0.050 1 648 125 78 PHE HA H 4.525 0.050 1 649 125 78 PHE HB2 H 3.053 0.050 1 650 125 78 PHE HB3 H 3.053 0.050 1 651 125 78 PHE HD1 H 7.170 0.050 1 652 125 78 PHE HD2 H 7.170 0.050 1 653 125 78 PHE HE1 H 6.991 0.050 1 654 125 78 PHE HE2 H 6.991 0.050 1 655 125 78 PHE HZ H 6.873 0.050 1 656 125 78 PHE CA C 58.152 0.200 1 657 125 78 PHE CB C 39.241 0.200 1 658 125 78 PHE CD1 C 131.816 0.200 1 659 125 78 PHE CE1 C 130.688 0.200 1 660 125 78 PHE CZ C 128.770 0.200 1 661 125 78 PHE N N 120.535 0.200 1 662 126 79 ILE H H 7.917 0.050 1 663 126 79 ILE HA H 3.994 0.050 1 664 126 79 ILE HB H 1.740 0.050 1 665 126 79 ILE HG12 H 1.336 0.050 2 666 126 79 ILE HG13 H 1.073 0.050 2 667 126 79 ILE HG2 H 0.684 0.050 1 668 126 79 ILE HD1 H 0.750 0.050 1 669 126 79 ILE CA C 61.870 0.200 1 670 126 79 ILE CB C 38.626 0.200 1 671 126 79 ILE CG1 C 27.538 0.200 1 672 126 79 ILE CG2 C 17.535 0.200 1 673 126 79 ILE CD1 C 13.207 0.200 1 674 126 79 ILE N N 120.901 0.200 1 675 127 80 GLN H H 8.264 0.050 1 676 127 80 GLN HA H 4.187 0.050 1 677 127 80 GLN HB2 H 1.810 0.050 2 678 127 80 GLN HB3 H 1.853 0.050 2 679 127 80 GLN HG2 H 2.033 0.050 2 680 127 80 GLN HG3 H 2.137 0.050 2 681 127 80 GLN HE21 H 6.742 0.050 2 682 127 80 GLN HE22 H 7.405 0.050 2 683 127 80 GLN CA C 56.224 0.200 1 684 127 80 GLN CB C 29.054 0.200 1 685 127 80 GLN CG C 33.625 0.200 1 686 127 80 GLN NE2 N 111.996 0.200 1 687 128 81 PHE H H 8.071 0.050 1 688 128 81 PHE HA H 4.685 0.050 1 689 128 81 PHE HB2 H 2.917 0.050 2 690 128 81 PHE HB3 H 3.082 0.050 2 691 128 81 PHE HD1 H 7.151 0.050 1 692 128 81 PHE HD2 H 7.151 0.050 1 693 128 81 PHE HE1 H 7.177 0.050 1 694 128 81 PHE HE2 H 7.177 0.050 1 695 128 81 PHE HZ H 7.135 0.050 1 696 128 81 PHE CA C 57.534 0.200 1 697 128 81 PHE CB C 39.673 0.200 1 698 128 81 PHE CD1 C 131.875 0.200 1 699 128 81 PHE CE1 C 131.323 0.200 1 700 128 81 PHE CZ C 129.659 0.200 1 701 129 82 LYS H H 8.072 0.050 1 702 129 82 LYS HA H 4.188 0.050 1 703 129 82 LYS HB2 H 1.681 0.050 2 704 129 82 LYS HB3 H 1.758 0.050 2 705 129 82 LYS CA C 56.604 0.200 1 706 129 82 LYS CB C 32.936 0.200 1 707 130 83 ASP H H 8.335 0.050 1 708 130 83 ASP HA H 4.458 0.050 1 709 130 83 ASP HB2 H 2.561 0.050 2 710 130 83 ASP HB3 H 2.666 0.050 2 711 130 83 ASP CA C 54.723 0.200 1 712 130 83 ASP CB C 40.968 0.200 1 713 130 83 ASP N N 121.605 0.200 1 714 131 84 GLY H H 8.197 0.050 1 715 131 84 GLY HA2 H 3.790 0.050 2 716 131 84 GLY HA3 H 3.905 0.050 2 717 131 84 GLY CA C 45.471 0.200 1 718 131 84 GLY N N 108.666 0.200 1 719 132 85 ALA H H 7.984 0.050 1 720 132 85 ALA HA H 4.279 0.050 1 721 132 85 ALA HB H 1.287 0.050 1 722 132 85 ALA CA C 52.339 0.200 1 723 132 85 ALA CB C 19.520 0.200 1 724 132 85 ALA N N 123.461 0.200 1 725 133 86 VAL H H 7.983 0.050 1 726 133 86 VAL HA H 3.983 0.050 1 727 133 86 VAL HB H 1.961 0.050 1 728 133 86 VAL HG1 H 0.831 0.050 2 729 133 86 VAL HG2 H 0.853 0.050 2 730 133 86 VAL CA C 62.233 0.200 1 731 133 86 VAL CB C 32.664 0.200 1 732 133 86 VAL CG1 C 20.340 0.200 1 733 133 86 VAL CG2 C 20.910 0.200 1 734 133 86 VAL N N 118.946 0.200 1 735 134 87 LEU H H 8.217 0.050 1 736 134 87 LEU HA H 4.307 0.050 1 737 134 87 LEU HB2 H 1.514 0.050 2 738 134 87 LEU HB3 H 1.460 0.050 2 739 134 87 LEU HG H 1.496 0.050 1 740 134 87 LEU HD1 H 0.802 0.050 2 741 134 87 LEU HD2 H 0.745 0.050 2 742 134 87 LEU CA C 54.774 0.200 1 743 134 87 LEU CB C 42.328 0.200 1 744 134 87 LEU CG C 26.953 0.200 1 745 134 87 LEU CD1 C 24.854 0.200 1 746 134 87 LEU CD2 C 23.447 0.200 1 747 134 87 LEU N N 125.915 0.200 1 748 135 88 SER H H 8.173 0.050 1 749 135 88 SER HA H 4.667 0.050 1 750 135 88 SER HB2 H 3.733 0.050 2 751 135 88 SER HB3 H 3.756 0.050 2 752 135 88 SER CA C 56.095 0.200 1 753 135 88 SER CB C 63.549 0.200 1 754 135 88 SER N N 117.832 0.200 1 755 136 89 PRO HA H 4.355 0.050 1 756 136 89 PRO HB2 H 1.880 0.050 2 757 136 89 PRO HB3 H 1.790 0.050 2 758 136 89 PRO HG2 H 1.874 0.050 2 759 136 89 PRO HG3 H 1.947 0.050 2 760 136 89 PRO HD2 H 3.575 0.050 2 761 136 89 PRO HD3 H 3.691 0.050 2 762 136 89 PRO CA C 63.091 0.200 1 763 136 89 PRO CB C 31.996 0.200 1 764 136 89 PRO CG C 27.389 0.200 1 765 136 89 PRO CD C 50.636 0.200 1 766 137 90 LEU H H 8.120 0.050 1 767 137 90 LEU HA H 4.271 0.050 1 768 137 90 LEU HB2 H 1.482 0.050 1 769 137 90 LEU HB3 H 1.482 0.050 1 770 137 90 LEU HG H 1.507 0.050 1 771 137 90 LEU HD1 H 0.831 0.050 2 772 137 90 LEU HD2 H 0.780 0.050 2 773 137 90 LEU CA C 55.050 0.200 1 774 137 90 LEU CB C 42.372 0.200 1 775 137 90 LEU CG C 26.888 0.200 1 776 137 90 LEU CD1 C 24.855 0.200 1 777 137 90 LEU CD2 C 23.487 0.200 1 778 137 90 LEU N N 121.777 0.200 1 779 139 92 PRO HA H 4.315 0.050 1 780 139 92 PRO HB2 H 2.190 0.050 1 781 139 92 PRO HB3 H 2.190 0.050 1 782 139 92 PRO HG2 H 1.906 0.050 1 783 139 92 PRO HG3 H 1.906 0.050 1 784 139 92 PRO HD2 H 3.566 0.050 2 785 139 92 PRO HD3 H 3.775 0.050 2 786 139 92 PRO CA C 63.811 0.200 1 787 139 92 PRO CB C 32.027 0.200 1 788 139 92 PRO CG C 27.233 0.200 1 789 139 92 PRO CD C 50.922 0.200 1 790 140 93 ALA H H 7.896 0.050 1 791 140 93 ALA HA H 4.018 0.050 1 792 140 93 ALA HB H 1.251 0.050 1 793 140 93 ALA CA C 53.781 0.200 1 794 140 93 ALA CB C 20.090 0.200 1 795 140 93 ALA N N 129.879 0.200 1 stop_ save_