data_4451 #Corrected using PDB structure: 1F2RC # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 19 A HA 4.52 3.73 # 22 F HA 5.11 4.37 # 69 D HA 4.10 5.49 # 71 E HA 4.96 4.00 # 82 H HA 4.45 3.59 # #After reference correction, the following residues still #have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 82 H CA 54.06 60.15 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 37 C CB 26.00 31.26 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 70 A N 119.08 129.32 # 81 W N 120.95 133.59 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.01 -0.24 -0.00 -0.08 -0.87 -0.19 # #bmr4451.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4451.str file): #HA CA CB CO N HN #N/A -0.12 -0.12 -0.08 -0.87 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.21 +/-0.25 +/-0.18 +/-0.50 +/-0.09 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.712 0.948 0.991 0.738 0.761 0.651 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.170 0.980 1.098 0.824 2.252 0.392 # ####################### # 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 ; 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_ _BMRB_accession_number 4451 _BMRB_flat_file_name bmr4451.str _Entry_type new _Submission_date 1999-11-04 _Accession_date 1999-11-08 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR 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_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _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 _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 _Page_first 1121 _Page_last 1128 _Year 2000 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_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_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1F2R "C Chain C, Nmr Structure Of The Heterodimeric Complex Between Cad Domains Of Cad And Icad" . PDB 1C9F "A Chain A, Nmr Structure Of The Cad Domain Of Caspase-Activated Dnase" . stop_ 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" _Name_variant . _Abbreviation_common "CAD domain" _Mol_thiol_state 'all free' ############################## # 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 2004-07-29 _Sequence_homology_query_revised_last_date 2004-07-16 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 1F2R "C Chain C, Nmr Structure Of The HeterodimericComplex Between Cad Domains Of Cad And Icad" 100.00 87 100 100 4e-47 PDB 1C9F "A Chain A, Nmr Structure Of The Cad Domain OfCaspase-Activated Dnase" 96.67 90 100 100 4e-47 PDB 1V0D "A Chain A, Crystal Structure OfCaspase-Activated Dnase (Cad)" 26.44 329 100 100 4e-47 DBJ BAA24977.1 "CAD [Mus musculus]" 25.29 344 100 100 4e-47 DBJ BAC36905.1 "unnamed protein product [Musmusculus]" 25.29 344 99 99 6e-46 GenBank AAH53052.1 "DNA fragmentation factor, beta subunit[Mus musculus]" 25.36 343 100 100 4e-47 REF NP_031885.2 "DNA fragmentation factor, betasubunit; DNase inhibited by DNA fragmentation factor;DNA fragmentation factor, 40 kD, beta subunit [Musmusculus]" 25.29 344 99 99 6e-46 SWISS-PROT O54788 "DFFB_MOUSE DNA fragmentation factor 40 kDasubunit (DFF-40) (Caspase-activated deoxyribonuclease)(Caspase-activated DNase) (CAD)" 25.29 344 100 100 4e-47 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 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 save_ save_PIPP _Saveframe_category software _Name PIPP save_ save_PROCHEK-NMR _Saveframe_category software _Name PROCHEK-NMR save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Details ; 1H-15N NOESY 1H-15N TOCSY 1H-15N HSQC HNCACB CBCA(CO)NH HCCH-TOCSY 1H-13C NOESY C(CO)NH HNCO ; save_ ####################### # Sample conditions # ####################### save_Sample_conditions_set_1 _Saveframe_category sample_conditions 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 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 # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts 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' loop_ _Atom_shift_assign_ID _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 175.73 0.50 1 9 1 MET CA C 55.33 0.50 1 10 1 MET CB C 32.98 0.50 1 11 1 MET CG C 31.93 0.50 1 12 1 MET CE C 17.48 0.50 1 13 1 MET N N 122.49 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 174.02 0.50 1 19 2 CYS CA C 58.38 0.50 1 20 2 CYS CB C 28.10 0.50 1 21 2 CYS N N 121.32 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 177.12 0.50 1 26 3 ALA CA C 52.48 0.50 1 27 3 ALA CB C 19.18 0.50 1 28 3 ALA N N 127.19 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 176.17 0.50 1 35 4 VAL CA C 61.88 0.50 1 36 4 VAL CB C 32.93 0.50 1 37 4 VAL CG1 C 21.20 0.50 1 38 4 VAL CG2 C 20.57 0.50 1 39 4 VAL N N 119.18 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 177.29 0.50 1 48 5 LEU CA C 54.73 0.50 1 49 5 LEU CB C 42.63 0.50 1 50 5 LEU CG C 27.13 0.50 1 51 5 LEU CD1 C 26.03 0.50 1 52 5 LEU CD2 C 23.43 0.50 1 53 5 LEU N N 125.90 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 176.31 0.50 1 64 6 ARG CA C 57.03 0.50 1 65 6 ARG CB C 30.58 0.50 1 66 6 ARG CG C 27.48 0.50 1 67 6 ARG CD C 43.08 0.50 1 68 6 ARG N N 121.56 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 52.78 0.50 1 79 7 GLN CB C 29.38 0.50 1 80 7 GLN CG C 33.18 0.50 1 81 7 GLN N N 118.54 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 175.54 0.50 1 91 8 PRO CA C 62.88 0.50 1 92 8 PRO CB C 32.23 0.50 1 93 8 PRO CG C 27.28 0.50 1 94 8 PRO CD C 50.48 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 175.45 0.50 1 106 9 LYS CA C 54.18 0.50 1 107 9 LYS CB C 33.13 0.50 1 108 9 LYS CG C 23.08 0.50 1 109 9 LYS CD C 27.43 0.50 1 110 9 LYS CE C 40.68 0.50 1 111 9 LYS N N 123.37 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 174.89 0.50 1 117 10 CYS CA C 58.41 0.50 1 118 10 CYS CB C 27.78 0.50 1 119 10 CYS N N 123.03 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 174.58 0.50 1 126 11 VAL CA C 59.10 0.50 1 127 11 VAL CB C 35.38 0.50 1 128 11 VAL CG1 C 21.63 0.50 1 129 11 VAL CG2 C 19.60 0.50 1 130 11 VAL N N 118.27 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 174.27 0.50 1 142 12 LYS CA C 54.48 0.50 1 143 12 LYS CB C 34.33 0.50 1 144 12 LYS CG C 24.68 0.50 1 145 12 LYS CD C 28.98 0.50 1 146 12 LYS CE C 41.73 0.50 1 147 12 LYS N N 121.53 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 174.79 0.50 1 156 13 LEU CA C 53.68 0.50 1 157 13 LEU CB C 46.88 0.50 1 158 13 LEU CG C 27.08 0.50 1 159 13 LEU CD1 C 26.08 0.50 1 160 13 LEU CD2 C 26.63 0.50 1 161 13 LEU N N 124.40 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 172.84 0.50 1 172 14 ARG CA C 53.93 0.50 1 173 14 ARG CB C 35.08 0.50 1 174 14 ARG CG C 26.73 0.50 1 175 14 ARG CD C 43.38 0.50 1 176 14 ARG N N 122.25 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 177.40 0.50 1 182 15 ALA CA C 50.48 0.50 1 183 15 ALA CB C 20.68 0.50 1 184 15 ALA N N 121.70 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 178.33 0.50 1 193 16 LEU CA C 57.08 0.50 1 194 16 LEU CB C 41.53 0.50 1 195 16 LEU CG C 26.83 0.50 1 196 16 LEU CD1 C 24.78 0.50 1 197 16 LEU CD2 C 23.88 0.50 1 198 16 LEU N N 119.35 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 173.76 0.50 1 205 17 HIS CA C 54.98 0.50 1 206 17 HIS CB C 27.68 0.50 1 207 17 HIS CD2 C 120.28 0.50 1 208 17 HIS N N 112.53 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 174.55 0.50 1 214 18 SER CA C 56.78 0.50 1 215 18 SER CB C 64.63 0.50 1 216 18 SER N N 111.51 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 177.71 0.50 1 221 19 ALA CA C 52.28 0.50 1 222 19 ALA CB C 19.13 0.50 1 223 19 ALA N N 129.16 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 173.26 0.50 1 229 20 CYS CA C 58.98 0.50 1 230 20 CYS CB C 28.63 0.50 1 231 20 CYS N N 117.61 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 175.39 0.50 1 243 21 LYS CA C 54.98 0.50 1 244 21 LYS CB C 34.58 0.50 1 245 21 LYS CG C 24.73 0.50 1 246 21 LYS CD C 29.38 0.50 1 247 21 LYS CE C 41.23 0.50 1 248 21 LYS N N 123.04 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 174.66 0.50 1 259 22 PHE CA C 55.18 0.50 1 260 22 PHE CB C 42.23 0.50 1 261 22 PHE CD1 C 131.28 0.50 1 262 22 PHE CD2 C 131.28 0.50 1 263 22 PHE CE1 C 131.18 0.50 1 264 22 PHE CE2 C 131.18 0.50 1 265 22 PHE CZ C 129.58 0.50 1 266 22 PHE N N 123.23 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 172.86 0.50 1 271 23 GLY CA C 45.13 0.50 1 272 23 GLY N N 113.75 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 171.66 0.50 1 279 24 VAL CA C 60.28 0.50 1 280 24 VAL CB C 34.78 0.50 1 281 24 VAL CG1 C 21.73 0.50 1 282 24 VAL CG2 C 21.98 0.50 1 283 24 VAL N N 125.31 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 176.79 0.50 1 288 25 ALA CA C 49.53 0.50 1 289 25 ALA CB C 21.48 0.50 1 290 25 ALA N N 128.12 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 176.53 0.50 1 295 26 ALA CA C 51.18 0.50 1 296 26 ALA CB C 24.38 0.50 1 297 26 ALA N N 120.73 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 174.67 0.50 1 308 27 ARG CA C 56.18 0.50 1 309 27 ARG CB C 31.38 0.50 1 310 27 ARG CG C 28.58 0.50 1 311 27 ARG CD C 43.38 0.50 1 312 27 ARG N N 117.76 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 173.25 0.50 1 319 28 SER CA C 56.58 0.50 1 320 28 SER CB C 66.03 0.50 1 321 28 SER N N 110.24 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 176.23 0.50 1 327 29 CYS CA C 63.28 0.50 1 328 29 CYS CB C 26.28 0.50 1 329 29 CYS N N 121.23 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 178.04 0.50 1 339 30 GLN CA C 59.13 0.50 1 340 30 GLN CB C 27.73 0.50 1 341 30 GLN CG C 33.93 0.50 1 342 30 GLN N N 118.48 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 177.70 0.50 1 351 31 GLU CA C 58.83 0.50 1 352 31 GLU CB C 30.03 0.50 1 353 31 GLU CG C 36.13 0.50 1 354 31 GLU N N 119.81 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 178.07 0.50 1 363 32 LEU CA C 57.93 0.50 1 364 32 LEU CB C 41.53 0.50 1 365 32 LEU CG C 27.03 0.50 1 366 32 LEU CD1 C 24.78 0.50 1 367 32 LEU CD2 C 27.43 0.50 1 368 32 LEU N N 119.96 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 178.37 0.50 1 377 33 LEU CA C 58.48 0.50 1 378 33 LEU CB C 42.18 0.50 1 379 33 LEU CG C 27.13 0.50 1 380 33 LEU CD1 C 24.48 0.50 1 381 33 LEU CD2 C 25.13 0.50 1 382 33 LEU N N 119.37 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 178.96 0.50 1 393 34 ARG CA C 60.08 0.50 1 394 34 ARG CB C 30.03 0.50 1 395 34 ARG CG C 27.43 0.50 1 396 34 ARG CD C 43.23 0.50 1 397 34 ARG N N 118.89 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 180.70 0.50 1 410 35 LYS CA C 59.88 0.50 1 411 35 LYS CB C 33.58 0.50 1 412 35 LYS CG C 26.83 0.50 1 413 35 LYS CD C 30.33 0.50 1 414 35 LYS CE C 42.08 0.50 1 415 35 LYS N N 116.70 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 174.55 0.50 1 420 36 GLY CA C 47.83 0.50 1 421 36 GLY N N 108.19 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 177.69 0.50 1 427 37 CYS CA C 66.13 0.50 1 428 37 CYS CB C 25.88 0.50 1 429 37 CYS N N 120.94 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 179.27 0.50 1 436 38 VAL CA C 66.13 0.50 1 437 38 VAL CB C 31.73 0.50 1 438 38 VAL CG1 C 20.98 0.50 1 439 38 VAL CG2 C 22.83 0.50 1 440 38 VAL N N 118.09 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 178.13 0.50 1 451 39 ARG CA C 57.88 0.50 1 452 39 ARG CB C 29.23 0.50 1 453 39 ARG CG C 25.58 0.50 1 454 39 ARG CD C 41.38 0.50 1 455 39 ARG N N 119.96 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 173.77 0.50 1 467 40 PHE CA C 58.83 0.50 1 468 40 PHE CB C 39.23 0.50 1 469 40 PHE CD1 C 131.53 0.50 1 470 40 PHE CD2 C 131.53 0.50 1 471 40 PHE CE1 C 131.08 0.50 1 472 40 PHE CE2 C 131.08 0.50 1 473 40 PHE CZ C 130.43 0.50 1 474 40 PHE N N 113.63 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 174.61 0.50 1 484 41 GLN CA C 56.58 0.50 1 485 41 GLN CB C 25.98 0.50 1 486 41 GLN CG C 34.33 0.50 1 487 41 GLN N N 118.00 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 51.08 0.50 1 497 42 LEU CB C 44.13 0.50 1 498 42 LEU CG C 26.08 0.50 1 499 42 LEU CD1 C 25.73 0.50 1 500 42 LEU CD2 C 22.33 0.50 1 501 42 LEU N N 119.51 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 175.91 0.50 1 510 43 PRO CA C 61.98 0.50 1 511 43 PRO CB C 32.09 0.50 1 512 43 PRO CG C 27.53 0.50 1 513 43 PRO CD C 50.48 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 58.98 0.50 1 522 44 MET CB C 31.78 0.50 1 523 44 MET CG C 32.83 0.50 1 524 44 MET CE C 16.88 0.50 1 525 44 MET N N 120.93 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 178.51 0.50 1 534 45 PRO CA C 65.53 0.50 1 535 45 PRO CB C 30.33 0.50 1 536 45 PRO CG C 28.43 0.50 1 537 45 PRO CD C 50.58 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 174.13 0.50 1 542 46 GLY CA C 45.70 0.50 1 543 46 GLY N N 115.22 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 173.32 0.50 1 549 47 SER CA C 58.88 0.50 1 550 47 SER CB C 63.68 0.50 1 551 47 SER N N 118.29 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 172.68 0.50 1 562 48 ARG CA C 55.08 0.50 1 563 48 ARG CB C 33.33 0.50 1 564 48 ARG CG C 26.43 0.50 1 565 48 ARG CD C 43.48 0.50 1 566 48 ARG N N 119.72 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 176.80 0.50 1 576 49 LEU CA C 52.63 0.50 1 577 49 LEU CB C 46.28 0.50 1 578 49 LEU CG C 26.53 0.50 1 579 49 LEU CD1 C 26.73 0.50 1 580 49 LEU CD2 C 24.83 0.50 1 581 49 LEU N N 118.62 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 173.47 0.50 1 587 50 CYS CA C 55.53 0.50 1 588 50 CYS CB C 32.78 0.50 1 589 50 CYS N N 116.28 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 178.23 0.50 1 598 51 LEU CA C 55.38 0.50 1 599 51 LEU CB C 40.88 0.50 1 600 51 LEU CG C 27.18 0.50 1 601 51 LEU CD1 C 24.83 0.50 1 602 51 LEU CD2 C 23.48 0.50 1 603 51 LEU N N 122.44 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 177.68 0.50 1 613 52 TYR CA C 61.13 0.50 1 614 52 TYR CB C 39.18 0.50 1 615 52 TYR CD1 C 132.43 0.50 1 616 52 TYR CD2 C 132.43 0.50 1 617 52 TYR CE1 C 118.28 0.50 1 618 52 TYR CE2 C 118.28 0.50 1 619 52 TYR N N 126.72 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 176.82 0.50 1 627 53 GLU CA C 59.48 0.50 1 628 53 GLU CB C 29.58 0.50 1 629 53 GLU CG C 35.78 0.50 1 630 53 GLU N N 114.72 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 176.44 0.50 1 636 54 ASP CA C 52.78 0.50 1 637 54 ASP CB C 42.68 0.50 1 638 54 ASP N N 110.61 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 174.18 0.50 1 643 55 GLY CA C 45.68 0.50 1 644 55 GLY N N 108.02 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 174.75 0.50 1 650 56 THR CA C 63.68 0.50 1 651 56 THR CB C 69.43 0.50 1 652 56 THR CG2 C 21.48 0.50 1 653 56 THR N N 116.61 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 176.23 0.50 1 661 57 GLU CA C 57.58 0.50 1 662 57 GLU CB C 30.08 0.50 1 663 57 GLU CG C 36.43 0.50 1 664 57 GLU N N 125.89 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 173.88 0.50 1 671 58 VAL CA C 62.83 0.50 1 672 58 VAL CB C 32.18 0.50 1 673 58 VAL CG1 C 21.88 0.50 1 674 58 VAL CG2 C 21.83 0.50 1 675 58 VAL N N 126.27 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 176.07 0.50 1 681 59 THR CA C 59.58 0.50 1 682 59 THR CB C 72.33 0.50 1 683 59 THR CG2 C 21.33 0.50 1 684 59 THR N N 116.76 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 177.87 0.50 1 690 60 ASP CA C 57.98 0.50 1 691 60 ASP CB C 40.88 0.50 1 692 60 ASP N N 120.33 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 177.12 0.50 1 698 61 ASP CA C 56.48 0.50 1 699 61 ASP CB C 40.88 0.50 1 700 61 ASP N N 115.36 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 175.41 0.50 1 706 62 CYS CA C 57.13 0.50 1 707 62 CYS CB C 28.63 0.50 1 708 62 CYS N N 113.74 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 62.78 0.50 1 719 63 PHE CB C 38.18 0.50 1 720 63 PHE CD1 C 131.68 0.50 1 721 63 PHE CD2 C 131.68 0.50 1 722 63 PHE CE1 C 130.48 0.50 1 723 63 PHE CE2 C 130.48 0.50 1 724 63 PHE CZ C 129.33 0.50 1 725 63 PHE N N 124.27 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 177.52 0.50 1 734 64 PRO CA C 66.08 0.50 1 735 64 PRO CB C 30.88 0.50 1 736 64 PRO CG C 28.58 0.50 1 737 64 PRO CD C 50.83 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 174.78 0.50 1 742 65 GLY CA C 44.48 0.50 1 743 65 GLY N N 102.57 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 53.28 0.50 1 752 66 LEU CB C 41.68 0.50 1 753 66 LEU CG C 26.28 0.50 1 754 66 LEU CD1 C 26.58 0.50 1 755 66 LEU CD2 C 23.63 0.50 1 756 66 LEU N N 121.48 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 176.37 0.50 1 765 67 PRO CA C 62.08 0.50 1 766 67 PRO CB C 31.93 0.50 1 767 67 PRO CG C 27.28 0.50 1 768 67 PRO CD C 50.38 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 175.97 0.50 1 776 68 ASN CA C 54.58 0.50 1 777 68 ASN CB C 38.43 0.50 1 778 68 ASN N N 118.54 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 174.33 0.50 1 785 69 ASP CA C 55.73 0.50 1 786 69 ASP CB C 38.78 0.50 1 787 69 ASP N N 119.14 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 176.04 0.50 1 792 70 ALA CA C 52.83 0.50 1 793 70 ALA CB C 19.38 0.50 1 794 70 ALA N N 119.08 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 175.58 0.50 1 802 71 GLU CA C 55.63 0.50 1 803 71 GLU CB C 29.88 0.50 1 804 71 GLU CG C 35.63 0.50 1 805 71 GLU N N 119.81 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 174.42 0.50 1 814 72 LEU CA C 53.63 0.50 1 815 72 LEU CB C 45.98 0.50 1 816 72 LEU CG C 28.98 0.50 1 817 72 LEU CD1 C 26.18 0.50 1 818 72 LEU CD2 C 26.03 0.50 1 819 72 LEU N N 128.42 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 173.47 0.50 1 828 73 LEU CA C 52.73 0.50 1 829 73 LEU CB C 46.18 0.50 1 830 73 LEU CG C 26.78 0.50 1 831 73 LEU CD1 C 23.38 0.50 1 832 73 LEU CD2 C 26.53 0.50 1 833 73 LEU N N 123.08 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 174.27 0.50 1 842 74 LEU CA C 54.28 0.50 1 843 74 LEU CB C 43.88 0.50 1 844 74 LEU CG C 28.33 0.50 1 845 74 LEU CD1 C 26.03 0.50 1 846 74 LEU CD2 C 26.18 0.50 1 847 74 LEU N N 128.44 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 176.79 0.50 1 856 75 LEU CA C 52.88 0.50 1 857 75 LEU CB C 44.98 0.50 1 858 75 LEU CG C 26.33 0.50 1 859 75 LEU CD1 C 26.78 0.50 1 860 75 LEU CD2 C 24.13 0.50 1 861 75 LEU N N 126.08 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 175.65 0.50 1 867 76 THR CA C 60.28 0.50 1 868 76 THR CB C 70.28 0.50 1 869 76 THR CG2 C 22.78 0.50 1 870 76 THR N N 112.54 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 178.94 0.50 1 875 77 ALA CA C 54.33 0.50 1 876 77 ALA CB C 18.23 0.50 1 877 77 ALA N N 123.10 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 174.61 0.50 1 882 78 GLY CA C 45.34 0.50 1 883 78 GLY N N 110.29 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 176.38 0.50 1 891 79 GLU CA C 56.03 0.50 1 892 79 GLU CB C 32.18 0.50 1 893 79 GLU CG C 37.33 0.50 1 894 79 GLU N N 119.74 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 172.29 0.50 1 900 80 THR CA C 60.03 0.50 1 901 80 THR CB C 72.03 0.50 1 902 80 THR CG2 C 21.33 0.50 1 903 80 THR N N 112.39 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 175.06 0.50 1 915 81 TRP CA C 57.98 0.50 1 916 81 TRP CB C 32.18 0.50 1 917 81 TRP CD1 C 125.43 0.50 1 918 81 TRP CE3 C 121.28 0.50 1 919 81 TRP CZ2 C 114.83 0.50 1 920 81 TRP CZ3 C 122.83 0.50 1 921 81 TRP CH2 C 124.68 0.50 1 922 81 TRP N N 120.95 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 173.35 0.50 1 930 82 HIS CA C 54.18 0.50 1 931 82 HIS CB C 28.93 0.50 1 932 82 HIS CD2 C 119.83 0.50 1 933 82 HIS N N 122.58 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 172.08 0.50 1 938 83 GLY CA C 44.08 0.50 1 939 83 GLY N N 104.64 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 175.06 0.50 1 949 84 TYR CA C 57.78 0.50 1 950 84 TYR CB C 38.92 0.50 1 951 84 TYR CD1 C 133.18 0.50 1 952 84 TYR CD2 C 133.18 0.50 1 953 84 TYR CE1 C 118.08 0.50 1 954 84 TYR CE2 C 118.08 0.50 1 955 84 TYR N N 119.04 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 175.21 0.50 1 962 85 VAL CA C 61.53 0.50 1 963 85 VAL CB C 33.28 0.50 1 964 85 VAL CG1 C 21.03 0.50 1 965 85 VAL CG2 C 20.28 0.50 1 966 85 VAL N N 123.83 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 173.48 0.50 1 972 86 SER CA C 57.98 0.50 1 973 86 SER CB C 63.98 0.50 1 974 86 SER N N 119.81 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 55.68 0.50 1 980 87 ASP CB C 41.78 0.50 1 981 87 ASP N N 127.95 0.25 1 stop_ save_