data_4451 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the CAD Domain of Caspase-activated DNase and Interaction with the CAD Domain of its Inhibitor ; _BMRB_accession_number 4451 _BMRB_flat_file_name bmr4451.str _Entry_type original _Submission_date 1999-11-04 _Accession_date 1999-11-08 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Uegaki Koichi . . 2 Otomo Takanori . . 3 Sakahira Hideki . . 4 Shimizu Masato . . 5 Yumoto Noboru . . 6 Kyogoku Yoshimasa . . 7 Nagata Shigekazu . . 8 Yamazaki Toshio . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 509 "13C chemical shifts" 379 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-12-15 original author . stop_ _Original_release_date 2000-12-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of the CAD Domain of Caspase-activated DNase and Interaction with the CAD Domain of its Inhibitor ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20229876 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Uegaki Koichi . . 2 Otomo Takanori . . 3 Sakahira Hideki . . 4 Shimizu Masato . . 5 Yumoto Noboru . . 6 Kyogoku Yoshimasa . . 7 Nagata Shigekazu . . 8 Yamazaki Toshio . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of Molecular Biology' _Journal_volume 297 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1121 _Page_last 1128 _Year 2000 _Details . loop_ _Keyword 'CAD domain apoptosis caspase-activated DNase' stop_ save_ ################################## # Molecular system description # ################################## save_system_CAD_domain _Saveframe_category molecular_system _Mol_system_name 'N-terminal domain of caspase-activated DNase' _Abbreviation_common 'CAD domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CAD domain' $CAD_domain stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'regulation of caspase activated DNase activity' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CAD_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'N-terminal domain of caspase activated DNase' _Abbreviation_common 'CAD domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; MCAVLRQPKCVKLRALHSAC KFGVAARSCQELLRKGCVRF QLPMPGSRLCLYEDGTEVTD DCFPGLPNDAELLLLTAGET WHGYVSD ; loop_ _Residue_seq_code _Residue_label 1 MET 2 CYS 3 ALA 4 VAL 5 LEU 6 ARG 7 GLN 8 PRO 9 LYS 10 CYS 11 VAL 12 LYS 13 LEU 14 ARG 15 ALA 16 LEU 17 HIS 18 SER 19 ALA 20 CYS 21 LYS 22 PHE 23 GLY 24 VAL 25 ALA 26 ALA 27 ARG 28 SER 29 CYS 30 GLN 31 GLU 32 LEU 33 LEU 34 ARG 35 LYS 36 GLY 37 CYS 38 VAL 39 ARG 40 PHE 41 GLN 42 LEU 43 PRO 44 MET 45 PRO 46 GLY 47 SER 48 ARG 49 LEU 50 CYS 51 LEU 52 TYR 53 GLU 54 ASP 55 GLY 56 THR 57 GLU 58 VAL 59 THR 60 ASP 61 ASP 62 CYS 63 PHE 64 PRO 65 GLY 66 LEU 67 PRO 68 ASN 69 ASP 70 ALA 71 GLU 72 LEU 73 LEU 74 LEU 75 LEU 76 THR 77 ALA 78 GLY 79 GLU 80 THR 81 TRP 82 HIS 83 GLY 84 TYR 85 VAL 86 SER 87 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-24 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 1C9F "Nmr Structure Of The Cad Domain Of Caspase-Activated Dnase" 100.00 90 100.00 100.00 2.64e-56 PDB 1F2R "Nmr Structure Of The Heterodimeric Complex Between Cad Domains Of Cad And Icad" 100.00 87 100.00 100.00 2.10e-56 PDB 1V0D "Crystal Structure Of Caspase-Activated Dnase (Cad)" 100.00 329 100.00 100.00 3.30e-55 DBJ BAA24977 "CAD [Mus musculus]" 100.00 344 100.00 100.00 4.58e-55 DBJ BAC36905 "unnamed protein product [Mus musculus]" 100.00 344 98.85 98.85 4.39e-54 GB AAH53052 "DNA fragmentation factor, beta subunit [Mus musculus]" 100.00 343 100.00 100.00 4.61e-55 GB EDL14950 "DNA fragmentation factor, beta subunit [Mus musculus]" 100.00 344 100.00 100.00 4.58e-55 REF NP_031885 "DNA fragmentation factor subunit beta [Mus musculus]" 100.00 344 100.00 100.00 4.58e-55 REF XP_006538580 "PREDICTED: DNA fragmentation factor subunit beta isoform X1 [Mus musculus]" 100.00 264 100.00 100.00 1.18e-55 REF XP_011248488 "PREDICTED: DNA fragmentation factor subunit beta isoform X3 [Mus musculus]" 100.00 212 100.00 100.00 1.28e-55 SP O54788 "RecName: Full=DNA fragmentation factor subunit beta; AltName: Full=Caspase-activated deoxyribonuclease; Short=CAD; Short=Caspas" 100.00 344 100.00 100.00 4.58e-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 _Cell_line _Cell_type $CAD_domain mouse 10090 Eukaryota Metazoa Mus musculus WR19L lymphoma 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 $CAD_domain 'recombinant technology' 'E. coli' Escherichia coli . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CAD_domain 1.0 mM 0.7 1.0 '[U-15N; U-13C]' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . _Details . save_ save_PIPP _Saveframe_category software _Name PIPP _Version . _Details . save_ save_PROCHEK-NMR _Saveframe_category software _Name PROCHEK-NMR _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label . save_ save_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _Sample_label . save_ save_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _Sample_label . save_ save_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label . save_ save_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Sample_conditions_set_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.6 0.2 n/a temperature 298 1 K 'ionic strength' 0.05 0.02 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_set_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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Sample_conditions_set_1 _Chem_shift_reference_set_label $chemical_shift_reference_set_1 _Mol_system_component_name 'CAD domain' _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 MET H H 8.53 0.03 1 2 . 1 MET HA H 4.53 0.03 1 3 . 1 MET HB2 H 2.09 0.03 2 4 . 1 MET HB3 H 2.02 0.03 2 5 . 1 MET HG2 H 2.54 0.03 2 6 . 1 MET HG3 H 2.60 0.03 2 7 . 1 MET HE H 2.11 0.03 1 8 . 1 MET C C 175.81 0.50 1 9 . 1 MET CA C 55.45 0.50 1 10 . 1 MET CB C 33.10 0.50 1 11 . 1 MET CG C 32.05 0.50 1 12 . 1 MET CE C 17.60 0.50 1 13 . 1 MET N N 123.36 0.25 1 14 . 2 CYS H H 8.52 0.03 1 15 . 2 CYS HA H 4.51 0.03 1 16 . 2 CYS HB2 H 2.95 0.03 1 17 . 2 CYS HB3 H 2.95 0.03 1 18 . 2 CYS C C 174.10 0.50 1 19 . 2 CYS CA C 58.50 0.50 1 20 . 2 CYS CB C 28.22 0.50 1 21 . 2 CYS N N 122.19 0.25 1 22 . 3 ALA H H 8.53 0.03 1 23 . 3 ALA HA H 4.39 0.03 1 24 . 3 ALA HB H 1.44 0.03 1 25 . 3 ALA C C 177.20 0.50 1 26 . 3 ALA CA C 52.60 0.50 1 27 . 3 ALA CB C 19.30 0.50 1 28 . 3 ALA N N 128.06 0.25 1 29 . 4 VAL H H 8.05 0.03 1 30 . 4 VAL HA H 4.22 0.03 1 31 . 4 VAL HB H 2.07 0.03 1 32 . 4 VAL HG1 H 0.96 0.03 1 33 . 4 VAL HG2 H 0.97 0.03 1 34 . 4 VAL C C 176.25 0.50 1 35 . 4 VAL CA C 62.00 0.50 1 36 . 4 VAL CB C 33.05 0.50 1 37 . 4 VAL CG1 C 21.32 0.50 1 38 . 4 VAL CG2 C 20.69 0.50 1 39 . 4 VAL N N 120.05 0.25 1 40 . 5 LEU H H 8.58 0.03 1 41 . 5 LEU HA H 4.46 0.03 1 42 . 5 LEU HB2 H 1.76 0.03 1 43 . 5 LEU HB3 H 1.76 0.03 1 44 . 5 LEU HG H 1.85 0.03 1 45 . 5 LEU HD1 H 1.03 0.03 1 46 . 5 LEU HD2 H 0.99 0.03 1 47 . 5 LEU C C 177.37 0.50 1 48 . 5 LEU CA C 54.85 0.50 1 49 . 5 LEU CB C 42.75 0.50 1 50 . 5 LEU CG C 27.25 0.50 1 51 . 5 LEU CD1 C 26.15 0.50 1 52 . 5 LEU CD2 C 23.55 0.50 1 53 . 5 LEU N N 126.77 0.25 1 54 . 6 ARG H H 8.56 0.03 1 55 . 6 ARG HA H 4.28 0.03 1 56 . 6 ARG HB2 H 1.88 0.03 2 57 . 6 ARG HB3 H 1.97 0.03 2 58 . 6 ARG HG2 H 1.72 0.03 2 59 . 6 ARG HG3 H 1.79 0.03 2 60 . 6 ARG HD2 H 3.29 0.03 1 61 . 6 ARG HD3 H 3.29 0.03 1 62 . 6 ARG HE H 7.29 0.03 1 63 . 6 ARG C C 176.39 0.50 1 64 . 6 ARG CA C 57.15 0.50 1 65 . 6 ARG CB C 30.70 0.50 1 66 . 6 ARG CG C 27.60 0.50 1 67 . 6 ARG CD C 43.20 0.50 1 68 . 6 ARG N N 122.43 0.25 1 69 . 6 ARG NE N 85.38 0.25 1 70 . 7 GLN H H 8.02 0.03 1 71 . 7 GLN HA H 4.77 0.03 1 72 . 7 GLN HB2 H 1.94 0.03 2 73 . 7 GLN HB3 H 2.14 0.03 2 74 . 7 GLN HG2 H 2.41 0.03 1 75 . 7 GLN HG3 H 2.41 0.03 1 76 . 7 GLN HE21 H 6.90 0.03 1 77 . 7 GLN HE22 H 7.57 0.03 1 78 . 7 GLN CA C 52.90 0.50 1 79 . 7 GLN CB C 29.50 0.50 1 80 . 7 GLN CG C 33.30 0.50 1 81 . 7 GLN N N 119.41 0.25 1 82 . 7 GLN NE2 N 113.03 0.25 1 83 . 8 PRO HA H 4.12 0.03 1 84 . 8 PRO HB2 H 1.74 0.03 2 85 . 8 PRO HB3 H 1.99 0.03 2 86 . 8 PRO HG2 H 1.86 0.03 2 87 . 8 PRO HG3 H 2.00 0.03 2 88 . 8 PRO HD2 H 3.68 0.03 2 89 . 8 PRO HD3 H 3.77 0.03 2 90 . 8 PRO C C 175.62 0.50 1 91 . 8 PRO CA C 63.00 0.50 1 92 . 8 PRO CB C 32.35 0.50 1 93 . 8 PRO CG C 27.40 0.50 1 94 . 8 PRO CD C 50.60 0.50 1 95 . 9 LYS H H 8.53 0.03 1 96 . 9 LYS HA H 4.52 0.03 1 97 . 9 LYS HB2 H 1.63 0.03 2 98 . 9 LYS HB3 H 1.68 0.03 2 99 . 9 LYS HG2 H 1.18 0.03 2 100 . 9 LYS HG3 H 1.23 0.03 2 101 . 9 LYS HD2 H 1.20 0.03 2 102 . 9 LYS HD3 H 1.37 0.03 2 103 . 9 LYS HE2 H 2.71 0.03 2 104 . 9 LYS HE3 H 2.80 0.03 2 105 . 9 LYS C C 175.53 0.50 1 106 . 9 LYS CA C 54.30 0.50 1 107 . 9 LYS CB C 33.25 0.50 1 108 . 9 LYS CG C 23.20 0.50 1 109 . 9 LYS CD C 27.55 0.50 1 110 . 9 LYS CE C 40.80 0.50 1 111 . 9 LYS N N 124.24 0.25 1 112 . 10 CYS H H 8.64 0.03 1 113 . 10 CYS HA H 5.05 0.03 1 114 . 10 CYS HB2 H 2.89 0.03 2 115 . 10 CYS HB3 H 2.96 0.03 2 116 . 10 CYS C C 174.97 0.50 1 117 . 10 CYS CA C 58.53 0.50 1 118 . 10 CYS CB C 27.90 0.50 1 119 . 10 CYS N N 123.90 0.25 1 120 . 11 VAL H H 8.94 0.03 1 121 . 11 VAL HA H 4.83 0.03 1 122 . 11 VAL HB H 2.50 0.03 1 123 . 11 VAL HG1 H 0.92 0.03 1 124 . 11 VAL HG2 H 0.87 0.03 1 125 . 11 VAL C C 174.66 0.50 1 126 . 11 VAL CA C 59.22 0.50 1 127 . 11 VAL CB C 35.50 0.50 1 128 . 11 VAL CG1 C 21.75 0.50 1 129 . 11 VAL CG2 C 19.72 0.50 1 130 . 11 VAL N N 119.14 0.25 1 131 . 12 LYS H H 8.84 0.03 1 132 . 12 LYS HA H 4.93 0.03 1 133 . 12 LYS HB2 H 1.70 0.03 2 134 . 12 LYS HB3 H 1.43 0.03 2 135 . 12 LYS HG2 H 1.23 0.03 2 136 . 12 LYS HG3 H 1.33 0.03 2 137 . 12 LYS HD2 H 1.47 0.03 2 138 . 12 LYS HD3 H 1.58 0.03 2 139 . 12 LYS HE2 H 2.88 0.03 1 140 . 12 LYS HE3 H 2.88 0.03 1 141 . 12 LYS C C 174.35 0.50 1 142 . 12 LYS CA C 54.60 0.50 1 143 . 12 LYS CB C 34.45 0.50 1 144 . 12 LYS CG C 24.80 0.50 1 145 . 12 LYS CD C 29.10 0.50 1 146 . 12 LYS CE C 41.85 0.50 1 147 . 12 LYS N N 122.40 0.25 1 148 . 13 LEU H H 9.30 0.03 1 149 . 13 LEU HA H 5.17 0.03 1 150 . 13 LEU HB2 H 1.51 0.03 2 151 . 13 LEU HB3 H 1.98 0.03 2 152 . 13 LEU HG H 1.85 0.03 1 153 . 13 LEU HD1 H 0.95 0.03 1 154 . 13 LEU HD2 H 1.00 0.03 1 155 . 13 LEU C C 174.87 0.50 1 156 . 13 LEU CA C 53.80 0.50 1 157 . 13 LEU CB C 47.00 0.50 1 158 . 13 LEU CG C 27.20 0.50 1 159 . 13 LEU CD1 C 26.20 0.50 1 160 . 13 LEU CD2 C 26.75 0.50 1 161 . 13 LEU N N 125.27 0.25 1 162 . 14 ARG H H 8.29 0.03 1 163 . 14 ARG HA H 4.89 0.03 1 164 . 14 ARG HB2 H 1.58 0.03 2 165 . 14 ARG HB3 H 1.80 0.03 2 166 . 14 ARG HG2 H 1.36 0.03 2 167 . 14 ARG HG3 H 1.53 0.03 2 168 . 14 ARG HD2 H 2.52 0.03 1 169 . 14 ARG HD3 H 2.52 0.03 1 170 . 14 ARG HE H 7.34 0.03 1 171 . 14 ARG C C 172.92 0.50 1 172 . 14 ARG CA C 54.05 0.50 1 173 . 14 ARG CB C 35.20 0.50 1 174 . 14 ARG CG C 26.85 0.50 1 175 . 14 ARG CD C 43.50 0.50 1 176 . 14 ARG N N 123.12 0.25 1 177 . 14 ARG NE N 84.73 0.25 1 178 . 15 ALA H H 8.75 0.03 1 179 . 15 ALA HA H 4.63 0.03 1 180 . 15 ALA HB H 0.61 0.03 1 181 . 15 ALA C C 177.48 0.50 1 182 . 15 ALA CA C 50.60 0.50 1 183 . 15 ALA CB C 20.80 0.50 1 184 . 15 ALA N N 122.57 0.25 1 185 . 16 LEU H H 8.86 0.03 1 186 . 16 LEU HA H 3.89 0.03 1 187 . 16 LEU HB2 H 1.08 0.03 2 188 . 16 LEU HB3 H 1.51 0.03 2 189 . 16 LEU HG H 1.30 0.03 1 190 . 16 LEU HD1 H 0.87 0.03 1 191 . 16 LEU HD2 H 0.70 0.03 1 192 . 16 LEU C C 178.41 0.50 1 193 . 16 LEU CA C 57.20 0.50 1 194 . 16 LEU CB C 41.65 0.50 1 195 . 16 LEU CG C 26.95 0.50 1 196 . 16 LEU CD1 C 24.90 0.50 1 197 . 16 LEU CD2 C 24.00 0.50 1 198 . 16 LEU N N 120.22 0.25 1 199 . 17 HIS H H 8.42 0.03 1 200 . 17 HIS HA H 4.75 0.03 1 201 . 17 HIS HB2 H 3.22 0.03 2 202 . 17 HIS HB3 H 3.52 0.03 2 203 . 17 HIS HD2 H 7.39 0.03 1 204 . 17 HIS C C 173.84 0.50 1 205 . 17 HIS CA C 55.10 0.50 1 206 . 17 HIS CB C 27.80 0.50 1 207 . 17 HIS CD2 C 120.40 0.50 1 208 . 17 HIS N N 113.40 0.25 1 209 . 18 SER H H 7.16 0.03 1 210 . 18 SER HA H 4.75 0.03 1 211 . 18 SER HB2 H 3.65 0.03 2 212 . 18 SER HB3 H 3.98 0.03 2 213 . 18 SER C C 174.63 0.50 1 214 . 18 SER CA C 56.90 0.50 1 215 . 18 SER CB C 64.75 0.50 1 216 . 18 SER N N 112.38 0.25 1 217 . 19 ALA H H 9.05 0.03 1 218 . 19 ALA HA H 4.53 0.03 1 219 . 19 ALA HB H 1.49 0.03 1 220 . 19 ALA C C 177.79 0.50 1 221 . 19 ALA CA C 52.40 0.50 1 222 . 19 ALA CB C 19.25 0.50 1 223 . 19 ALA N N 130.03 0.25 1 224 . 20 CYS H H 8.26 0.03 1 225 . 20 CYS HA H 4.31 0.03 1 226 . 20 CYS HB2 H 2.66 0.03 2 227 . 20 CYS HB3 H 2.79 0.03 2 228 . 20 CYS C C 173.34 0.50 1 229 . 20 CYS CA C 59.10 0.50 1 230 . 20 CYS CB C 28.75 0.50 1 231 . 20 CYS N N 118.48 0.25 1 232 . 21 LYS H H 8.26 0.03 1 233 . 21 LYS HA H 5.00 0.03 1 234 . 21 LYS HB2 H 1.59 0.03 2 235 . 21 LYS HB3 H 1.63 0.03 2 236 . 21 LYS HG2 H 1.21 0.03 2 237 . 21 LYS HG3 H 1.34 0.03 2 238 . 21 LYS HD2 H 1.55 0.03 2 239 . 21 LYS HD3 H 1.61 0.03 2 240 . 21 LYS HE2 H 2.79 0.03 2 241 . 21 LYS HE3 H 2.86 0.03 2 242 . 21 LYS C C 175.47 0.50 1 243 . 21 LYS CA C 55.10 0.50 1 244 . 21 LYS CB C 34.70 0.50 1 245 . 21 LYS CG C 24.85 0.50 1 246 . 21 LYS CD C 29.50 0.50 1 247 . 21 LYS CE C 41.35 0.50 1 248 . 21 LYS N N 123.91 0.25 1 249 . 22 PHE H H 9.02 0.03 1 250 . 22 PHE HA H 5.12 0.03 1 251 . 22 PHE HB2 H 2.65 0.03 2 252 . 22 PHE HB3 H 3.13 0.03 2 253 . 22 PHE HD1 H 6.97 0.03 1 254 . 22 PHE HD2 H 6.97 0.03 1 255 . 22 PHE HE1 H 6.89 0.03 1 256 . 22 PHE HE2 H 6.89 0.03 1 257 . 22 PHE HZ H 7.13 0.03 1 258 . 22 PHE C C 174.74 0.50 1 259 . 22 PHE CA C 55.30 0.50 1 260 . 22 PHE CB C 42.35 0.50 1 261 . 22 PHE CD1 C 131.40 0.50 1 262 . 22 PHE CD2 C 131.40 0.50 1 263 . 22 PHE CE1 C 131.30 0.50 1 264 . 22 PHE CE2 C 131.30 0.50 1 265 . 22 PHE CZ C 129.70 0.50 1 266 . 22 PHE N N 124.10 0.25 1 267 . 23 GLY H H 8.91 0.03 1 268 . 23 GLY HA2 H 3.52 0.03 2 269 . 23 GLY HA3 H 4.81 0.03 2 270 . 23 GLY C C 172.94 0.50 1 271 . 23 GLY CA C 45.25 0.50 1 272 . 23 GLY N N 114.62 0.25 1 273 . 24 VAL H H 8.51 0.03 1 274 . 24 VAL HA H 4.28 0.03 1 275 . 24 VAL HB H 1.38 0.03 1 276 . 24 VAL HG1 H 0.72 0.03 1 277 . 24 VAL HG2 H 0.80 0.03 1 278 . 24 VAL C C 171.74 0.50 1 279 . 24 VAL CA C 60.40 0.50 1 280 . 24 VAL CB C 34.90 0.50 1 281 . 24 VAL CG1 C 21.85 0.50 1 282 . 24 VAL CG2 C 22.10 0.50 1 283 . 24 VAL N N 126.18 0.25 1 284 . 25 ALA H H 8.21 0.03 1 285 . 25 ALA HA H 5.68 0.03 1 286 . 25 ALA HB H 1.25 0.03 1 287 . 25 ALA C C 176.87 0.50 1 288 . 25 ALA CA C 49.65 0.50 1 289 . 25 ALA CB C 21.60 0.50 1 290 . 25 ALA N N 128.99 0.25 1 291 . 26 ALA H H 8.83 0.03 1 292 . 26 ALA HA H 4.85 0.03 1 293 . 26 ALA HB H 1.48 0.03 1 294 . 26 ALA C C 176.61 0.50 1 295 . 26 ALA CA C 51.30 0.50 1 296 . 26 ALA CB C 24.50 0.50 1 297 . 26 ALA N N 121.60 0.25 1 298 . 27 ARG H H 9.18 0.03 1 299 . 27 ARG HA H 4.63 0.03 1 300 . 27 ARG HB2 H 1.78 0.03 2 301 . 27 ARG HB3 H 2.22 0.03 2 302 . 27 ARG HG2 H 1.29 0.03 2 303 . 27 ARG HG3 H 1.72 0.03 2 304 . 27 ARG HD2 H 3.24 0.03 1 305 . 27 ARG HD3 H 3.24 0.03 1 306 . 27 ARG HE H 7.31 0.03 1 307 . 27 ARG C C 174.75 0.50 1 308 . 27 ARG CA C 56.30 0.50 1 309 . 27 ARG CB C 31.50 0.50 1 310 . 27 ARG CG C 28.70 0.50 1 311 . 27 ARG CD C 43.50 0.50 1 312 . 27 ARG N N 118.63 0.25 1 313 . 27 ARG NE N 85.67 0.25 1 314 . 28 SER H H 7.30 0.03 1 315 . 28 SER HA H 4.24 0.03 1 316 . 28 SER HB2 H 3.96 0.03 2 317 . 28 SER HB3 H 4.23 0.03 2 318 . 28 SER C C 173.33 0.50 1 319 . 28 SER CA C 56.70 0.50 1 320 . 28 SER CB C 66.15 0.50 1 321 . 28 SER N N 111.11 0.25 1 322 . 29 CYS H H 9.34 0.03 1 323 . 29 CYS HA H 3.43 0.03 1 324 . 29 CYS HB2 H 2.64 0.03 2 325 . 29 CYS HB3 H 2.86 0.03 2 326 . 29 CYS C C 176.31 0.50 1 327 . 29 CYS CA C 63.40 0.50 1 328 . 29 CYS CB C 26.40 0.50 1 329 . 29 CYS N N 122.10 0.25 1 330 . 30 GLN H H 8.79 0.03 1 331 . 30 GLN HA H 3.96 0.03 1 332 . 30 GLN HB2 H 1.99 0.03 2 333 . 30 GLN HB3 H 2.10 0.03 2 334 . 30 GLN HG2 H 2.43 0.03 1 335 . 30 GLN HG3 H 2.43 0.03 1 336 . 30 GLN HE21 H 6.96 0.03 1 337 . 30 GLN HE22 H 7.59 0.03 1 338 . 30 GLN C C 178.12 0.50 1 339 . 30 GLN CA C 59.25 0.50 1 340 . 30 GLN CB C 27.85 0.50 1 341 . 30 GLN CG C 34.05 0.50 1 342 . 30 GLN N N 119.35 0.25 1 343 . 30 GLN NE2 N 113.53 0.25 1 344 . 31 GLU H H 7.54 0.03 1 345 . 31 GLU HA H 4.01 0.03 1 346 . 31 GLU HB2 H 2.08 0.03 1 347 . 31 GLU HB3 H 2.08 0.03 1 348 . 31 GLU HG2 H 2.14 0.03 2 349 . 31 GLU HG3 H 2.51 0.03 2 350 . 31 GLU C C 177.78 0.50 1 351 . 31 GLU CA C 58.95 0.50 1 352 . 31 GLU CB C 30.15 0.50 1 353 . 31 GLU CG C 36.25 0.50 1 354 . 31 GLU N N 120.68 0.25 1 355 . 32 LEU H H 7.67 0.03 1 356 . 32 LEU HA H 3.83 0.03 1 357 . 32 LEU HB2 H 1.45 0.03 2 358 . 32 LEU HB3 H 1.86 0.03 2 359 . 32 LEU HG H 1.60 0.03 1 360 . 32 LEU HD1 H 0.88 0.03 1 361 . 32 LEU HD2 H 0.95 0.03 1 362 . 32 LEU C C 178.15 0.50 1 363 . 32 LEU CA C 58.05 0.50 1 364 . 32 LEU CB C 41.65 0.50 1 365 . 32 LEU CG C 27.15 0.50 1 366 . 32 LEU CD1 C 24.90 0.50 1 367 . 32 LEU CD2 C 27.55 0.50 1 368 . 32 LEU N N 120.83 0.25 1 369 . 33 LEU H H 8.53 0.03 1 370 . 33 LEU HA H 3.91 0.03 1 371 . 33 LEU HB2 H 1.71 0.03 1 372 . 33 LEU HB3 H 1.71 0.03 1 373 . 33 LEU HG H 1.57 0.03 1 374 . 33 LEU HD1 H 0.77 0.03 1 375 . 33 LEU HD2 H 0.81 0.03 1 376 . 33 LEU C C 178.45 0.50 1 377 . 33 LEU CA C 58.60 0.50 1 378 . 33 LEU CB C 42.30 0.50 1 379 . 33 LEU CG C 27.25 0.50 1 380 . 33 LEU CD1 C 24.60 0.50 1 381 . 33 LEU CD2 C 25.25 0.50 1 382 . 33 LEU N N 120.24 0.25 1 383 . 34 ARG H H 8.06 0.03 1 384 . 34 ARG HA H 4.09 0.03 1 385 . 34 ARG HB2 H 1.96 0.03 1 386 . 34 ARG HB3 H 1.96 0.03 1 387 . 34 ARG HG2 H 1.63 0.03 0 388 . 34 ARG HG3 H 1.79 0.03 0 389 . 34 ARG HD2 H 3.25 0.03 1 390 . 34 ARG HD3 H 3.25 0.03 1 391 . 34 ARG HE H 7.41 0.03 1 392 . 34 ARG C C 179.04 0.50 1 393 . 34 ARG CA C 60.20 0.50 1 394 . 34 ARG CB C 30.15 0.50 1 395 . 34 ARG CG C 27.55 0.50 1 396 . 34 ARG CD C 43.35 0.50 1 397 . 34 ARG N N 119.76 0.25 1 398 . 34 ARG NE N 85.00 0.25 1 399 . 35 LYS H H 8.38 0.03 1 400 . 35 LYS HA H 4.00 0.03 1 401 . 35 LYS HB2 H 1.88 0.03 2 402 . 35 LYS HB3 H 1.91 0.03 2 403 . 35 LYS HG2 H 1.51 0.03 2 404 . 35 LYS HG3 H 1.89 0.03 2 405 . 35 LYS HD2 H 1.64 0.03 2 406 . 35 LYS HD3 H 1.78 0.03 2 407 . 35 LYS HE2 H 3.12 0.03 1 408 . 35 LYS HE3 H 3.12 0.03 1 409 . 35 LYS C C 180.78 0.50 1 410 . 35 LYS CA C 60.00 0.50 1 411 . 35 LYS CB C 33.70 0.50 1 412 . 35 LYS CG C 26.95 0.50 1 413 . 35 LYS CD C 30.45 0.50 1 414 . 35 LYS CE C 42.20 0.50 1 415 . 35 LYS N N 117.57 0.25 1 416 . 36 GLY H H 9.25 0.03 1 417 . 36 GLY HA2 H 3.66 0.03 2 418 . 36 GLY HA3 H 3.71 0.03 2 419 . 36 GLY C C 174.63 0.50 1 420 . 36 GLY CA C 47.95 0.50 1 421 . 36 GLY N N 109.06 0.25 1 422 . 37 CYS H H 8.91 0.03 1 423 . 37 CYS HA H 4.06 0.03 1 424 . 37 CYS HB2 H 2.97 0.03 2 425 . 37 CYS HB3 H 3.37 0.03 2 426 . 37 CYS C C 177.77 0.50 1 427 . 37 CYS CA C 66.25 0.50 1 428 . 37 CYS CB C 26.00 0.50 1 429 . 37 CYS N N 121.81 0.25 1 430 . 38 VAL H H 7.77 0.03 1 431 . 38 VAL HA H 3.80 0.03 1 432 . 38 VAL HB H 2.09 0.03 1 433 . 38 VAL HG1 H 0.92 0.03 1 434 . 38 VAL HG2 H 1.11 0.03 1 435 . 38 VAL C C 179.35 0.50 1 436 . 38 VAL CA C 66.25 0.50 1 437 . 38 VAL CB C 31.85 0.50 1 438 . 38 VAL CG1 C 21.10 0.50 1 439 . 38 VAL CG2 C 22.95 0.50 1 440 . 38 VAL N N 118.96 0.25 1 441 . 39 ARG H H 7.68 0.03 1 442 . 39 ARG HA H 3.78 0.03 1 443 . 39 ARG HB2 H 0.98 0.03 2 444 . 39 ARG HB3 H 1.27 0.03 2 445 . 39 ARG HG2 H 0.43 0.03 1 446 . 39 ARG HG3 H 0.43 0.03 1 447 . 39 ARG HD2 H 2.23 0.03 2 448 . 39 ARG HD3 H 2.46 0.03 2 449 . 39 ARG HE H 6.79 0.03 1 450 . 39 ARG C C 178.21 0.50 1 451 . 39 ARG CA C 58.00 0.50 1 452 . 39 ARG CB C 29.35 0.50 1 453 . 39 ARG CG C 25.70 0.50 1 454 . 39 ARG CD C 41.50 0.50 1 455 . 39 ARG N N 120.83 0.25 1 456 . 39 ARG NE N 84.44 0.25 1 457 . 40 PHE H H 8.13 0.03 1 458 . 40 PHE HA H 4.54 0.03 1 459 . 40 PHE HB2 H 2.59 0.03 2 460 . 40 PHE HB3 H 3.35 0.03 2 461 . 40 PHE HD1 H 7.37 0.03 1 462 . 40 PHE HD2 H 7.37 0.03 1 463 . 40 PHE HE1 H 7.22 0.03 1 464 . 40 PHE HE2 H 7.22 0.03 1 465 . 40 PHE HZ H 7.42 0.03 1 466 . 40 PHE C C 173.85 0.50 1 467 . 40 PHE CA C 58.95 0.50 1 468 . 40 PHE CB C 39.35 0.50 1 469 . 40 PHE CD1 C 131.65 0.50 1 470 . 40 PHE CD2 C 131.65 0.50 1 471 . 40 PHE CE1 C 131.20 0.50 1 472 . 40 PHE CE2 C 131.20 0.50 1 473 . 40 PHE CZ C 130.55 0.50 1 474 . 40 PHE N N 114.50 0.25 1 475 . 41 GLN H H 7.71 0.03 1 476 . 41 GLN HA H 3.95 0.03 1 477 . 41 GLN HB2 H 2.19 0.03 2 478 . 41 GLN HB3 H 2.37 0.03 2 479 . 41 GLN HG2 H 2.34 0.03 1 480 . 41 GLN HG3 H 2.25 0.03 1 481 . 41 GLN HE21 H 6.87 0.03 1 482 . 41 GLN HE22 H 7.66 0.03 1 483 . 41 GLN C C 174.69 0.50 1 484 . 41 GLN CA C 56.70 0.50 1 485 . 41 GLN CB C 26.10 0.50 1 486 . 41 GLN CG C 34.45 0.50 1 487 . 41 GLN N N 118.87 0.25 1 488 . 41 GLN NE2 N 113.56 0.25 1 489 . 42 LEU H H 8.47 0.03 1 490 . 42 LEU HA H 5.01 0.03 1 491 . 42 LEU HB2 H 1.39 0.03 1 492 . 42 LEU HB3 H 1.39 0.03 1 493 . 42 LEU HG H 1.64 0.03 1 494 . 42 LEU HD1 H 0.81 0.03 1 495 . 42 LEU HD2 H 0.96 0.03 1 496 . 42 LEU CA C 51.20 0.50 1 497 . 42 LEU CB C 44.25 0.50 1 498 . 42 LEU CG C 26.20 0.50 1 499 . 42 LEU CD1 C 25.85 0.50 1 500 . 42 LEU CD2 C 22.45 0.50 1 501 . 42 LEU N N 120.38 0.25 1 502 . 43 PRO HA H 4.48 0.03 1 503 . 43 PRO HB2 H 2.33 0.03 2 504 . 43 PRO HB3 H 1.97 0.03 2 505 . 43 PRO HG2 H 2.08 0.03 2 506 . 43 PRO HG3 H 2.22 0.03 2 507 . 43 PRO HD2 H 3.58 0.03 2 508 . 43 PRO HD3 H 3.87 0.03 2 509 . 43 PRO C C 175.99 0.50 1 510 . 43 PRO CA C 62.10 0.50 1 511 . 43 PRO CB C 32.21 0.50 1 512 . 43 PRO CG C 27.65 0.50 1 513 . 43 PRO CD C 50.60 0.50 1 514 . 44 MET H H 8.79 0.03 1 515 . 44 MET HA H 4.75 0.03 1 516 . 44 MET HB2 H 2.08 0.03 2 517 . 44 MET HB3 H 2.18 0.03 2 518 . 44 MET HG2 H 2.62 0.03 1 519 . 44 MET HG3 H 2.62 0.03 1 520 . 44 MET HE H 2.11 0.03 1 521 . 44 MET CA C 59.10 0.50 1 522 . 44 MET CB C 31.90 0.50 1 523 . 44 MET CG C 32.95 0.50 1 524 . 44 MET CE C 17.00 0.50 1 525 . 44 MET N N 121.80 0.25 1 526 . 45 PRO HA H 4.41 0.03 1 527 . 45 PRO HB2 H 1.87 0.03 2 528 . 45 PRO HB3 H 2.30 0.03 2 529 . 45 PRO HG2 H 1.99 0.03 2 530 . 45 PRO HG3 H 2.18 0.03 2 531 . 45 PRO HD2 H 3.56 0.03 2 532 . 45 PRO HD3 H 3.89 0.03 2 533 . 45 PRO C C 178.59 0.50 1 534 . 45 PRO CA C 65.65 0.50 1 535 . 45 PRO CB C 30.45 0.50 1 536 . 45 PRO CG C 28.55 0.50 1 537 . 45 PRO CD C 50.70 0.50 1 538 . 46 GLY H H 8.98 0.03 1 539 . 46 GLY HA2 H 4.20 0.03 2 540 . 46 GLY HA3 H 3.79 0.03 2 541 . 46 GLY C C 174.21 0.50 1 542 . 46 GLY CA C 45.82 0.50 1 543 . 46 GLY N N 116.09 0.25 1 544 . 47 SER H H 8.14 0.03 1 545 . 47 SER HA H 5.06 0.03 1 546 . 47 SER HB2 H 3.82 0.03 2 547 . 47 SER HB3 H 3.99 0.03 2 548 . 47 SER C C 173.40 0.50 1 549 . 47 SER CA C 59.00 0.50 1 550 . 47 SER CB C 63.80 0.50 1 551 . 47 SER N N 119.16 0.25 1 552 . 48 ARG H H 9.35 0.03 1 553 . 48 ARG HA H 4.68 0.03 1 554 . 48 ARG HB2 H 1.80 0.03 2 555 . 48 ARG HB3 H 1.83 0.03 2 556 . 48 ARG HG2 H 1.41 0.03 2 557 . 48 ARG HG3 H 1.67 0.03 2 558 . 48 ARG HD2 H 3.14 0.03 1 559 . 48 ARG HD3 H 3.14 0.03 1 560 . 48 ARG HE H 7.43 0.03 1 561 . 48 ARG C C 172.76 0.50 1 562 . 48 ARG CA C 55.20 0.50 1 563 . 48 ARG CB C 33.45 0.50 1 564 . 48 ARG CG C 26.55 0.50 1 565 . 48 ARG CD C 43.60 0.50 1 566 . 48 ARG N N 120.59 0.25 1 567 . 48 ARG NE N 86.69 0.25 1 568 . 49 LEU H H 8.80 0.03 1 569 . 49 LEU HA H 5.48 0.03 1 570 . 49 LEU HB2 H 1.20 0.03 2 571 . 49 LEU HB3 H 1.89 0.03 2 572 . 49 LEU HG H 1.66 0.03 1 573 . 49 LEU HD1 H 0.90 0.03 1 574 . 49 LEU HD2 H 0.87 0.03 1 575 . 49 LEU C C 176.88 0.50 1 576 . 49 LEU CA C 52.75 0.50 1 577 . 49 LEU CB C 46.40 0.50 1 578 . 49 LEU CG C 26.65 0.50 1 579 . 49 LEU CD1 C 26.85 0.50 1 580 . 49 LEU CD2 C 24.95 0.50 1 581 . 49 LEU N N 119.49 0.25 1 582 . 50 CYS H H 9.23 0.03 1 583 . 50 CYS HA H 5.53 0.03 1 584 . 50 CYS HB2 H 2.59 0.03 1 585 . 50 CYS HB3 H 2.59 0.03 1 586 . 50 CYS C C 173.55 0.50 1 587 . 50 CYS CA C 55.65 0.50 1 588 . 50 CYS CB C 32.90 0.50 1 589 . 50 CYS N N 117.15 0.25 1 590 . 51 LEU H H 9.22 0.03 1 591 . 51 LEU HA H 4.50 0.03 1 592 . 51 LEU HB2 H 1.86 0.03 2 593 . 51 LEU HB3 H 1.99 0.03 2 594 . 51 LEU HG H 1.71 0.03 1 595 . 51 LEU HD1 H 1.01 0.03 1 596 . 51 LEU HD2 H 0.91 0.03 1 597 . 51 LEU C C 178.31 0.50 1 598 . 51 LEU CA C 55.50 0.50 1 599 . 51 LEU CB C 41.00 0.50 1 600 . 51 LEU CG C 27.30 0.50 1 601 . 51 LEU CD1 C 24.95 0.50 1 602 . 51 LEU CD2 C 23.60 0.50 1 603 . 51 LEU N N 123.31 0.25 1 604 . 52 TYR H H 8.71 0.03 1 605 . 52 TYR HA H 4.15 0.03 1 606 . 52 TYR HB2 H 2.69 0.03 2 607 . 52 TYR HB3 H 2.93 0.03 2 608 . 52 TYR HD1 H 6.94 0.03 1 609 . 52 TYR HD2 H 6.94 0.03 1 610 . 52 TYR HE1 H 6.65 0.03 1 611 . 52 TYR HE2 H 6.65 0.03 1 612 . 52 TYR C C 177.76 0.50 1 613 . 52 TYR CA C 61.25 0.50 1 614 . 52 TYR CB C 39.30 0.50 1 615 . 52 TYR CD1 C 132.55 0.50 1 616 . 52 TYR CD2 C 132.55 0.50 1 617 . 52 TYR CE1 C 118.40 0.50 1 618 . 52 TYR CE2 C 118.40 0.50 1 619 . 52 TYR N N 127.59 0.25 1 620 . 53 GLU H H 9.27 0.03 1 621 . 53 GLU HA H 3.98 0.03 1 622 . 53 GLU HB2 H 1.92 0.03 2 623 . 53 GLU HB3 H 2.17 0.03 2 624 . 53 GLU HG2 H 2.28 0.03 1 625 . 53 GLU HG3 H 2.28 0.03 1 626 . 53 GLU C C 176.90 0.50 1 627 . 53 GLU CA C 59.60 0.50 1 628 . 53 GLU CB C 29.70 0.50 1 629 . 53 GLU CG C 35.90 0.50 1 630 . 53 GLU N N 115.59 0.25 1 631 . 54 ASP H H 6.62 0.03 1 632 . 54 ASP HA H 4.60 0.03 1 633 . 54 ASP HB2 H 2.42 0.03 2 634 . 54 ASP HB3 H 2.95 0.03 2 635 . 54 ASP C C 176.52 0.50 1 636 . 54 ASP CA C 52.90 0.50 1 637 . 54 ASP CB C 42.80 0.50 1 638 . 54 ASP N N 111.48 0.25 1 639 . 55 GLY H H 8.07 0.03 1 640 . 55 GLY HA2 H 3.38 0.03 2 641 . 55 GLY HA3 H 3.62 0.03 2 642 . 55 GLY C C 174.26 0.50 1 643 . 55 GLY CA C 45.80 0.50 1 644 . 55 GLY N N 108.89 0.25 1 645 . 56 THR H H 8.30 0.03 1 646 . 56 THR HA H 3.98 0.03 1 647 . 56 THR HB H 4.10 0.03 1 648 . 56 THR HG2 H 1.24 0.03 1 649 . 56 THR C C 174.83 0.50 1 650 . 56 THR CA C 63.80 0.50 1 651 . 56 THR CB C 69.55 0.50 1 652 . 56 THR CG2 C 21.60 0.50 1 653 . 56 THR N N 117.48 0.25 1 654 . 57 GLU H H 8.85 0.03 1 655 . 57 GLU HA H 4.34 0.03 1 656 . 57 GLU HB2 H 2.00 0.03 2 657 . 57 GLU HB3 H 2.07 0.03 2 658 . 57 GLU HG2 H 2.29 0.03 2 659 . 57 GLU HG3 H 2.49 0.03 2 660 . 57 GLU C C 176.31 0.50 1 661 . 57 GLU CA C 57.70 0.50 1 662 . 57 GLU CB C 30.20 0.50 1 663 . 57 GLU CG C 36.55 0.50 1 664 . 57 GLU N N 126.76 0.25 1 665 . 58 VAL H H 8.40 0.03 1 666 . 58 VAL HA H 4.10 0.03 1 667 . 58 VAL HB H 1.85 0.03 1 668 . 58 VAL HG1 H 1.07 0.03 1 669 . 58 VAL HG2 H 0.92 0.03 1 670 . 58 VAL C C 173.96 0.50 1 671 . 58 VAL CA C 62.95 0.50 1 672 . 58 VAL CB C 32.30 0.50 1 673 . 58 VAL CG1 C 22.00 0.50 1 674 . 58 VAL CG2 C 21.95 0.50 1 675 . 58 VAL N N 127.14 0.25 1 676 . 59 THR H H 7.42 0.03 1 677 . 59 THR HA H 4.95 0.03 1 678 . 59 THR HB H 4.73 0.03 1 679 . 59 THR HG2 H 1.25 0.03 1 680 . 59 THR C C 176.15 0.50 1 681 . 59 THR CA C 59.70 0.50 1 682 . 59 THR CB C 72.45 0.50 1 683 . 59 THR CG2 C 21.45 0.50 1 684 . 59 THR N N 117.63 0.25 1 685 . 60 ASP H H 9.14 0.03 1 686 . 60 ASP HA H 4.65 0.03 1 687 . 60 ASP HB2 H 2.70 0.03 2 688 . 60 ASP HB3 H 2.82 0.03 2 689 . 60 ASP C C 177.95 0.50 1 690 . 60 ASP CA C 58.10 0.50 1 691 . 60 ASP CB C 41.00 0.50 1 692 . 60 ASP N N 121.20 0.25 1 693 . 61 ASP H H 8.12 0.03 1 694 . 61 ASP HA H 4.56 0.03 1 695 . 61 ASP HB2 H 2.59 0.03 2 696 . 61 ASP HB3 H 2.71 0.03 2 697 . 61 ASP C C 177.20 0.50 1 698 . 61 ASP CA C 56.60 0.50 1 699 . 61 ASP CB C 41.00 0.50 1 700 . 61 ASP N N 116.23 0.25 1 701 . 62 CYS H H 7.64 0.03 1 702 . 62 CYS HA H 5.00 0.03 1 703 . 62 CYS HB2 H 3.04 0.03 2 704 . 62 CYS HB3 H 3.39 0.03 2 705 . 62 CYS C C 175.49 0.50 1 706 . 62 CYS CA C 57.25 0.50 1 707 . 62 CYS CB C 28.75 0.50 1 708 . 62 CYS N N 114.61 0.25 1 709 . 63 PHE H H 8.12 0.03 1 710 . 63 PHE HA H 4.23 0.03 1 711 . 63 PHE HB2 H 3.20 0.03 2 712 . 63 PHE HB3 H 3.31 0.03 2 713 . 63 PHE HD1 H 7.01 0.03 1 714 . 63 PHE HD2 H 7.01 0.03 1 715 . 63 PHE HZ H 6.98 0.03 1 716 . 63 PHE HE1 H 6.96 0.03 1 717 . 63 PHE HE2 H 6.96 0.03 1 718 . 63 PHE CA C 62.90 0.50 1 719 . 63 PHE CB C 38.30 0.50 1 720 . 63 PHE CD1 C 131.80 0.50 1 721 . 63 PHE CD2 C 131.80 0.50 1 722 . 63 PHE CE1 C 130.60 0.50 1 723 . 63 PHE CE2 C 130.60 0.50 1 724 . 63 PHE CZ C 129.45 0.50 1 725 . 63 PHE N N 125.14 0.25 1 726 . 64 PRO HA H 4.06 0.03 1 727 . 64 PRO HB2 H 1.86 0.03 2 728 . 64 PRO HB3 H 2.41 0.03 2 729 . 64 PRO HG2 H 2.08 0.03 2 730 . 64 PRO HG3 H 2.25 0.03 2 731 . 64 PRO HD3 H 3.54 0.03 2 732 . 64 PRO HD2 H 4.14 0.03 2 733 . 64 PRO C C 177.60 0.50 1 734 . 64 PRO CA C 66.20 0.50 1 735 . 64 PRO CB C 31.00 0.50 1 736 . 64 PRO CG C 28.70 0.50 1 737 . 64 PRO CD C 50.95 0.50 1 738 . 65 GLY H H 7.55 0.03 1 739 . 65 GLY HA2 H 3.67 0.03 2 740 . 65 GLY HA3 H 4.19 0.03 2 741 . 65 GLY C C 174.86 0.50 1 742 . 65 GLY CA C 44.60 0.50 1 743 . 65 GLY N N 103.44 0.25 1 744 . 66 LEU H H 7.34 0.03 1 745 . 66 LEU HA H 4.36 0.03 1 746 . 66 LEU HB2 H 1.20 0.03 2 747 . 66 LEU HB3 H 1.43 0.03 2 748 . 66 LEU HG H 1.98 0.03 1 749 . 66 LEU HD1 H 0.80 0.03 1 750 . 66 LEU HD2 H 0.90 0.03 1 751 . 66 LEU CA C 53.40 0.50 1 752 . 66 LEU CB C 41.80 0.50 1 753 . 66 LEU CG C 26.40 0.50 1 754 . 66 LEU CD1 C 26.70 0.50 1 755 . 66 LEU CD2 C 23.75 0.50 1 756 . 66 LEU N N 122.35 0.25 1 757 . 67 PRO HA H 4.49 0.03 1 758 . 67 PRO HB2 H 1.92 0.03 2 759 . 67 PRO HB3 H 2.33 0.03 2 760 . 67 PRO HG2 H 2.10 0.03 2 761 . 67 PRO HG3 H 2.00 0.03 2 762 . 67 PRO HD2 H 3.50 0.03 2 763 . 67 PRO HD3 H 3.95 0.03 2 764 . 67 PRO C C 176.45 0.50 1 765 . 67 PRO CA C 62.20 0.50 1 766 . 67 PRO CB C 32.05 0.50 1 767 . 67 PRO CG C 27.40 0.50 1 768 . 67 PRO CD C 50.50 0.50 1 769 . 68 ASN H H 8.52 0.03 1 770 . 68 ASN HA H 4.48 0.03 1 771 . 68 ASN HB2 H 2.70 0.03 1 772 . 68 ASN HB3 H 2.70 0.03 1 773 . 68 ASN HD21 H 6.98 0.03 1 774 . 68 ASN HD22 H 7.71 0.03 1 775 . 68 ASN C C 176.05 0.50 1 776 . 68 ASN CA C 54.70 0.50 1 777 . 68 ASN CB C 38.55 0.50 1 778 . 68 ASN N N 119.41 0.25 1 779 . 68 ASN ND2 N 115.33 0.25 1 780 . 69 ASP H H 8.90 0.03 1 781 . 69 ASP HA H 4.11 0.03 1 782 . 69 ASP HB2 H 2.79 0.03 2 783 . 69 ASP HB3 H 2.82 0.03 2 784 . 69 ASP C C 174.41 0.50 1 785 . 69 ASP CA C 55.85 0.50 1 786 . 69 ASP CB C 38.90 0.50 1 787 . 69 ASP N N 120.01 0.25 1 788 . 70 ALA H H 7.32 0.03 1 789 . 70 ALA HA H 4.12 0.03 1 790 . 70 ALA HB H 1.40 0.03 1 791 . 70 ALA C C 176.12 0.50 1 792 . 70 ALA CA C 52.95 0.50 1 793 . 70 ALA CB C 19.50 0.50 1 794 . 70 ALA N N 119.95 0.25 1 795 . 71 GLU H H 8.50 0.03 1 796 . 71 GLU HA H 4.97 0.03 1 797 . 71 GLU HB2 H 2.02 0.03 2 798 . 71 GLU HB3 H 2.08 0.03 2 799 . 71 GLU HG2 H 2.08 0.03 2 800 . 71 GLU HG3 H 2.32 0.03 2 801 . 71 GLU C C 175.66 0.50 1 802 . 71 GLU CA C 55.75 0.50 1 803 . 71 GLU CB C 30.00 0.50 1 804 . 71 GLU CG C 35.75 0.50 1 805 . 71 GLU N N 120.68 0.25 1 806 . 72 LEU H H 9.26 0.03 1 807 . 72 LEU HA H 5.24 0.03 1 808 . 72 LEU HB2 H 1.57 0.03 2 809 . 72 LEU HB3 H 1.74 0.03 2 810 . 72 LEU HG H 1.78 0.03 1 811 . 72 LEU HD1 H 0.93 0.03 1 812 . 72 LEU HD2 H 0.92 0.03 1 813 . 72 LEU C C 174.50 0.50 1 814 . 72 LEU CA C 53.75 0.50 1 815 . 72 LEU CB C 46.10 0.50 1 816 . 72 LEU CG C 29.10 0.50 1 817 . 72 LEU CD1 C 26.30 0.50 1 818 . 72 LEU CD2 C 26.15 0.50 1 819 . 72 LEU N N 129.29 0.25 1 820 . 73 LEU H H 9.44 0.03 1 821 . 73 LEU HA H 4.80 0.03 1 822 . 73 LEU HB2 H 0.99 0.03 2 823 . 73 LEU HB3 H 1.75 0.03 2 824 . 73 LEU HG H 1.10 0.03 1 825 . 73 LEU HD1 H 0.31 0.03 1 826 . 73 LEU HD2 H 0.27 0.03 1 827 . 73 LEU C C 173.55 0.50 1 828 . 73 LEU CA C 52.85 0.50 1 829 . 73 LEU CB C 46.30 0.50 1 830 . 73 LEU CG C 26.90 0.50 1 831 . 73 LEU CD1 C 23.50 0.50 1 832 . 73 LEU CD2 C 26.65 0.50 1 833 . 73 LEU N N 123.95 0.25 1 834 . 74 LEU H H 8.81 0.03 1 835 . 74 LEU HA H 4.83 0.03 1 836 . 74 LEU HB2 H 1.27 0.03 2 837 . 74 LEU HB3 H 1.72 0.03 2 838 . 74 LEU HG H 1.49 0.03 1 839 . 74 LEU HD1 H 0.98 0.03 1 840 . 74 LEU HD2 H 0.85 0.03 1 841 . 74 LEU C C 174.35 0.50 1 842 . 74 LEU CA C 54.40 0.50 1 843 . 74 LEU CB C 44.00 0.50 1 844 . 74 LEU CG C 28.45 0.50 1 845 . 74 LEU CD1 C 26.15 0.50 1 846 . 74 LEU CD2 C 26.30 0.50 1 847 . 74 LEU N N 129.31 0.25 1 848 . 75 LEU H H 8.91 0.03 1 849 . 75 LEU HA H 4.76 0.03 1 850 . 75 LEU HB2 H 1.48 0.03 2 851 . 75 LEU HB3 H 1.63 0.03 2 852 . 75 LEU HG H 1.49 0.03 1 853 . 75 LEU HD1 H 0.86 0.03 1 854 . 75 LEU HD2 H 0.75 0.03 1 855 . 75 LEU C C 176.87 0.50 1 856 . 75 LEU CA C 53.00 0.50 1 857 . 75 LEU CB C 45.10 0.50 1 858 . 75 LEU CG C 26.45 0.50 1 859 . 75 LEU CD1 C 26.90 0.50 1 860 . 75 LEU CD2 C 24.25 0.50 1 861 . 75 LEU N N 126.95 0.25 1 862 . 76 THR H H 8.82 0.03 1 863 . 76 THR HA H 4.73 0.03 1 864 . 76 THR HB H 4.40 0.03 1 865 . 76 THR HG2 H 1.31 0.03 1 866 . 76 THR C C 175.73 0.50 1 867 . 76 THR CA C 60.40 0.50 1 868 . 76 THR CB C 70.40 0.50 1 869 . 76 THR CG2 C 22.90 0.50 1 870 . 76 THR N N 113.41 0.25 1 871 . 77 ALA H H 8.43 0.03 1 872 . 77 ALA HA H 4.08 0.03 1 873 . 77 ALA HB H 1.44 0.03 1 874 . 77 ALA C C 179.02 0.50 1 875 . 77 ALA CA C 54.45 0.50 1 876 . 77 ALA CB C 18.35 0.50 1 877 . 77 ALA N N 123.97 0.25 1 878 . 78 GLY H H 8.79 0.03 1 879 . 78 GLY HA2 H 4.18 0.03 1 880 . 78 GLY HA3 H 3.81 0.03 1 881 . 78 GLY C C 174.69 0.50 1 882 . 78 GLY CA C 45.46 0.50 1 883 . 78 GLY N N 111.16 0.25 1 884 . 79 GLU H H 7.99 0.03 1 885 . 79 GLU HA H 4.58 0.03 1 886 . 79 GLU HB2 H 2.39 0.03 2 887 . 79 GLU HB3 H 1.97 0.03 2 888 . 79 GLU HG2 H 2.16 0.03 2 889 . 79 GLU HG3 H 2.34 0.03 2 890 . 79 GLU C C 176.46 0.50 1 891 . 79 GLU CA C 56.15 0.50 1 892 . 79 GLU CB C 32.30 0.50 1 893 . 79 GLU CG C 37.45 0.50 1 894 . 79 GLU N N 120.61 0.25 1 895 . 80 THR H H 8.31 0.03 1 896 . 80 THR HA H 4.57 0.03 1 897 . 80 THR HB H 4.07 0.03 1 898 . 80 THR HG2 H 1.13 0.03 1 899 . 80 THR C C 172.37 0.50 1 900 . 80 THR CA C 60.15 0.50 1 901 . 80 THR CB C 72.15 0.50 1 902 . 80 THR CG2 C 21.45 0.50 1 903 . 80 THR N N 113.26 0.25 1 904 . 81 TRP H H 8.49 0.03 1 905 . 81 TRP HA H 4.57 0.03 1 906 . 81 TRP HB2 H 3.10 0.03 2 907 . 81 TRP HB3 H 3.22 0.03 2 908 . 81 TRP HE1 H 10.40 0.03 1 909 . 81 TRP HD1 H 6.82 0.03 1 910 . 81 TRP HE3 H 7.59 0.03 1 911 . 81 TRP HZ2 H 6.91 0.03 1 912 . 81 TRP HZ3 H 7.10 0.03 1 913 . 81 TRP HH2 H 7.17 0.03 1 914 . 81 TRP C C 175.14 0.50 1 915 . 81 TRP CA C 58.10 0.50 1 916 . 81 TRP CB C 32.30 0.50 1 917 . 81 TRP CD1 C 125.55 0.50 1 918 . 81 TRP CE3 C 121.40 0.50 1 919 . 81 TRP CZ2 C 114.95 0.50 1 920 . 81 TRP CZ3 C 122.95 0.50 1 921 . 81 TRP CH2 C 124.80 0.50 1 922 . 81 TRP N N 121.82 0.25 1 923 . 81 TRP NE1 N 130.82 0.25 1 924 . 82 HIS H H 8.12 0.03 1 925 . 82 HIS HA H 4.46 0.03 1 926 . 82 HIS HB2 H 2.75 0.03 2 927 . 82 HIS HB3 H 3.17 0.03 2 928 . 82 HIS HD2 H 7.11 0.03 1 929 . 82 HIS C C 173.43 0.50 1 930 . 82 HIS CA C 54.30 0.50 1 931 . 82 HIS CB C 29.05 0.50 1 932 . 82 HIS CD2 C 119.95 0.50 1 933 . 82 HIS N N 123.45 0.25 1 934 . 83 GLY H H 5.31 0.03 1 935 . 83 GLY HA2 H 3.08 0.03 2 936 . 83 GLY HA3 H 3.80 0.03 2 937 . 83 GLY C C 172.16 0.50 1 938 . 83 GLY CA C 44.20 0.50 1 939 . 83 GLY N N 105.51 0.25 1 940 . 84 TYR H H 7.70 0.03 1 941 . 84 TYR HA H 4.32 0.03 1 942 . 84 TYR HB2 H 2.85 0.03 2 943 . 84 TYR HB3 H 3.00 0.03 2 944 . 84 TYR HD1 H 7.00 0.03 1 945 . 84 TYR HD2 H 7.00 0.03 1 946 . 84 TYR HE1 H 6.83 0.03 1 947 . 84 TYR HE2 H 6.83 0.03 1 948 . 84 TYR C C 175.14 0.50 1 949 . 84 TYR CA C 57.90 0.50 1 950 . 84 TYR CB C 39.04 0.50 1 951 . 84 TYR CD1 C 133.30 0.50 1 952 . 84 TYR CD2 C 133.30 0.50 1 953 . 84 TYR CE1 C 118.20 0.50 1 954 . 84 TYR CE2 C 118.20 0.50 1 955 . 84 TYR N N 119.91 0.25 1 956 . 85 VAL H H 7.65 0.03 1 957 . 85 VAL HA H 4.01 0.03 1 958 . 85 VAL HB H 1.90 0.03 1 959 . 85 VAL HG1 H 0.84 0.03 1 960 . 85 VAL HG2 H 0.78 0.03 1 961 . 85 VAL C C 175.29 0.50 1 962 . 85 VAL CA C 61.65 0.50 1 963 . 85 VAL CB C 33.40 0.50 1 964 . 85 VAL CG1 C 21.15 0.50 1 965 . 85 VAL CG2 C 20.40 0.50 1 966 . 85 VAL N N 124.70 0.25 1 967 . 86 SER H H 8.21 0.03 1 968 . 86 SER HA H 4.36 0.03 1 969 . 86 SER HB2 H 3.81 0.03 2 970 . 86 SER HB3 H 3.86 0.03 2 971 . 86 SER C C 173.56 0.50 1 972 . 86 SER CA C 58.10 0.50 1 973 . 86 SER CB C 64.10 0.50 1 974 . 86 SER N N 120.68 0.25 1 975 . 87 ASP H H 8.03 0.03 1 976 . 87 ASP HA H 4.42 0.03 1 977 . 87 ASP HB2 H 2.61 0.03 2 978 . 87 ASP HB3 H 2.70 0.03 2 979 . 87 ASP CA C 55.80 0.50 1 980 . 87 ASP CB C 41.90 0.50 1 981 . 87 ASP N N 128.82 0.25 1 stop_ save_