data_17113 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N NMR Assignments of the C1A Subdomains of PKC-delta. ; _BMRB_accession_number 17113 _BMRB_flat_file_name bmr17113.str _Entry_type original _Submission_date 2010-08-10 _Accession_date 2010-08-10 _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 Ziemba Brian P. . 2 Jones David NM . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 385 "13C chemical shifts" 295 "15N chemical shifts" 72 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-13 update BMRB 'update entry citation' 2010-12-08 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17112 'C1B Subdomains of PKC-delta' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N NMR assignments of the C1A and C1B subdomains of PKC-delta.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21132404 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brian 'P. Ziemba' . . 2 Jamie 'C. Booth' . . 3 David Jones N.M. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 5 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 125 _Page_last 129 _Year 2011 _Details . loop_ _Keyword 'C1A domain' 'diacyl glycerol binding' 'Phorbol ester binding' 'Protein Kinase C Delta' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PKC-delta C1A' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'C1A construct' $PKC_delta_C1A Zinc_1 $ZN Zinc_2 $ZN stop_ _System_molecular_weight 8977 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Phorbol ester and Diacylglycerol (DAG) binding domain.' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PKC_delta_C1A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PKC_delta_C1A _Molecular_mass 8977.2 _Mol_thiol_state 'all other bound' loop_ _Biological_function 'phorbol ester and diacylglycerol (DAG) binding domain.' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 80 _Mol_residue_sequence ; GSPEFHYIKNHEFIATFFGQ PTFCSVCKEFVWGLNKQGYK CRQCNAAIHKKCIDKIIGRC TGTATNSRDTVDSSGRIVTD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 149 GLY 2 150 SER 3 151 PRO 4 152 GLU 5 153 PHE 6 154 HIS 7 155 TYR 8 156 ILE 9 157 LYS 10 158 ASN 11 159 HIS 12 160 GLU 13 161 PHE 14 162 ILE 15 163 ALA 16 164 THR 17 165 PHE 18 166 PHE 19 167 GLY 20 168 GLN 21 169 PRO 22 170 THR 23 171 PHE 24 172 CYS 25 173 SER 26 174 VAL 27 175 CYS 28 176 LYS 29 177 GLU 30 178 PHE 31 179 VAL 32 180 TRP 33 181 GLY 34 182 LEU 35 183 ASN 36 184 LYS 37 185 GLN 38 186 GLY 39 187 TYR 40 188 LYS 41 189 CYS 42 190 ARG 43 191 GLN 44 192 CYS 45 193 ASN 46 194 ALA 47 195 ALA 48 196 ILE 49 197 HIS 50 198 LYS 51 199 LYS 52 200 CYS 53 201 ILE 54 202 ASP 55 203 LYS 56 204 ILE 57 205 ILE 58 206 GLY 59 207 ARG 60 208 CYS 61 209 THR 62 210 GLY 63 211 THR 64 212 ALA 65 213 THR 66 214 ASN 67 215 SER 68 216 ARG 69 217 ASP 70 218 THR 71 219 VAL 72 220 ASP 73 221 SER 74 222 SER 75 223 GLY 76 224 ARG 77 225 ILE 78 226 VAL 79 227 THR 80 228 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic no _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:52:42 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PKC_delta_C1A 'Norway Rat' 10116 Eukaryota Metazoa Rattus norvegicus 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 $PKC_delta_C1A 'recombinant technology' . Escherichia coli BL21(DE3) pGEX-4T1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling D2O 10 % '[U-100% 2H]' DTT 1 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' $ZN 10 uM 'natural abundance' H2O 90 % 'natural abundance' $PKC_delta_C1A 300 uM '[U-98% 15N; U-99% 13C]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling D2O 100 % [U-2H] DTT 1 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' $ZN 10 uM 'natural abundance' $PKC_delta_C1A 300 uM '[U-98% 15N; U-99% 13C]' stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ save_CCPNMR_Analysis _Saveframe_category software _Name ANALYSIS _Version 1.0 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCDCE)HE_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _Sample_label $sample_2 save_ save_2D_(HB)CB(CGCD)HD_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.9 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect cylindrical 'insert at center of experimental sample tube' parallel 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct cylindrical 'insert at center of experimental sample tube' parallel 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect cylindrical 'insert at center of experimental sample tube' parallel 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' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HN(CO)CA' '3D C(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '2D (HB)CB(CGCDCE)HE' '2D (HB)CB(CGCD)HD' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'C1A construct' _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 1 151 3 PRO HA H 4.43885 0.01248 1 2 151 3 PRO HB2 H 1.78883 0.01282 2 3 151 3 PRO HB3 H 2.25042 0.00331 2 4 151 3 PRO HD2 H 3.72967 0.00182 2 5 151 3 PRO HD3 H 3.85084 0.00173 2 6 151 3 PRO HG2 H 1.98331 0.00462 2 7 151 3 PRO HG3 H 1.99813 0.00644 2 8 151 3 PRO C C 176.31907 0.01216 1 9 151 3 PRO CA C 63.21305 0.13528 1 10 151 3 PRO CB C 32.2103 0.0864 1 11 151 3 PRO CD C 50.74186 0.0376 1 12 151 3 PRO CG C 27.36232 0.02403 1 13 152 4 GLU H H 8.44411 0.0024 1 14 152 4 GLU HA H 4.1865 0.00502 1 15 152 4 GLU HB2 H 1.89239 0.01553 2 16 152 4 GLU HB3 H 1.95472 0.0059 2 17 152 4 GLU HG2 H 2.07086 0.0056 2 18 152 4 GLU HG3 H 2.24626 0.00316 2 19 152 4 GLU C C 175.20743 0.03799 1 20 152 4 GLU CA C 56.80879 0.05973 1 21 152 4 GLU CB C 30.55172 0.08942 1 22 152 4 GLU CG C 36.3322 0.05801 1 23 152 4 GLU N N 121.58483 0.03379 1 24 153 5 PHE H H 7.69847 0.00549 1 25 153 5 PHE HA H 5.23251 0.01409 1 26 153 5 PHE HB2 H 2.60651 0.00285 2 27 153 5 PHE HB3 H 2.72329 0.00264 2 28 153 5 PHE HD1 H 7.03022 0.00654 3 29 153 5 PHE HD2 H 7.03022 0.00654 3 30 153 5 PHE HE1 H 7.20369 0.00575 3 31 153 5 PHE HE2 H 7.20369 0.00575 3 32 153 5 PHE HZ H 7.13082 0.00731 1 33 153 5 PHE C C 174.66686 0.00796 1 34 153 5 PHE CA C 55.68396 0.10194 1 35 153 5 PHE CB C 41.81702 0.08667 1 36 153 5 PHE CD1 C 131.88984 0.04322 3 37 153 5 PHE CD2 C 131.88984 0.04322 3 38 153 5 PHE CE1 C 131.12886 0.04386 3 39 153 5 PHE CE2 C 131.12886 0.04386 3 40 153 5 PHE CZ C 130.08186 0.08591 1 41 153 5 PHE N N 119.1607 0.05629 1 42 154 6 HIS H H 8.98901 0.01239 1 43 154 6 HIS HD2 H 6.47709 0.03281 1 44 154 6 HIS CA C 55.5661 0.3 1 45 154 6 HIS CB C 32.44008 0.11113 1 46 154 6 HIS CD2 C 119.18024 0.0229 1 47 154 6 HIS N N 120.68581 0.03246 1 48 155 7 TYR HA H 5.51179 0.01124 1 49 155 7 TYR HB2 H 2.93792 0.00431 2 50 155 7 TYR HB3 H 3.15313 0.01571 2 51 155 7 TYR HD1 H 7.23718 0.00437 3 52 155 7 TYR HD2 H 7.23718 0.00437 3 53 155 7 TYR HE1 H 6.79186 0.00513 3 54 155 7 TYR HE2 H 6.79186 0.00513 3 55 155 7 TYR CA C 56.64951 0.07001 1 56 155 7 TYR CB C 38.24639 0.07682 1 57 155 7 TYR CD1 C 133.44929 0.06052 3 58 155 7 TYR CD2 C 133.44929 0.06052 3 59 155 7 TYR CE1 C 118.12332 0.05948 3 60 155 7 TYR CE2 C 118.12332 0.05948 3 61 156 8 ILE H H 7.52331 0.00628 1 62 156 8 ILE HA H 4.46216 0.0061 1 63 156 8 ILE HB H 1.98465 0.01166 1 64 156 8 ILE HD1 H 0.91023 0.00565 2 65 156 8 ILE HG12 H 1.21685 0.00493 2 66 156 8 ILE HG13 H 1.47028 0.00417 2 67 156 8 ILE HG2 H 1.05224 0.00467 2 68 156 8 ILE CA C 59.37993 0.10262 1 69 156 8 ILE CB C 40.84164 0.06902 1 70 156 8 ILE CD1 C 13.10604 0.03586 1 71 156 8 ILE CG1 C 27.84711 0.05644 1 72 156 8 ILE CG2 C 17.27409 0.10124 1 73 156 8 ILE N N 123.80463 0.05942 1 74 158 10 ASN HA H 4.0637 0.00643 1 75 158 10 ASN HB2 H 2.93574 0.00435 2 76 158 10 ASN HB3 H 2.9465 0.00304 2 77 158 10 ASN HD21 H 6.85841 0.00432 2 78 158 10 ASN HD22 H 7.48918 0.00435 2 79 158 10 ASN C C 174.2138 0.1 1 80 158 10 ASN CA C 55.54954 0.06661 1 81 158 10 ASN CB C 38.09063 0.05565 1 82 158 10 ASN ND2 N 111.18664 0.14803 1 83 159 11 HIS H H 8.38867 0.00407 1 84 159 11 HIS HA H 4.68276 0.01293 1 85 159 11 HIS HB2 H 2.13067 0.0126 2 86 159 11 HIS HB3 H 2.97008 0.01851 2 87 159 11 HIS HD2 H 7.35853 0.00524 1 88 159 11 HIS HE1 H 8.00057 0.00428 1 89 159 11 HIS C C 174.47846 0.01326 1 90 159 11 HIS CA C 56.17904 0.06376 1 91 159 11 HIS CB C 31.66874 0.08322 1 92 159 11 HIS CD2 C 121.26578 0.09866 1 93 159 11 HIS CE1 C 140.14142 0.01082 1 94 159 11 HIS N N 120.37209 0.03537 1 95 160 12 GLU H H 8.45745 0.00421 1 96 160 12 GLU HA H 4.47141 0.00722 1 97 160 12 GLU HB2 H 1.72951 0.00233 2 98 160 12 GLU HB3 H 1.84524 0.00434 2 99 160 12 GLU HG2 H 1.91083 0.02302 2 100 160 12 GLU HG3 H 2.01699 0.00506 2 101 160 12 GLU C C 174.57475 0.01863 1 102 160 12 GLU CA C 53.82012 0.09913 1 103 160 12 GLU CB C 31.69486 0.08836 1 104 160 12 GLU CG C 36.08414 0.10411 1 105 160 12 GLU N N 124.18596 0.05236 1 106 161 13 PHE H H 8.59526 0.00438 1 107 161 13 PHE HA H 4.81752 0.00815 1 108 161 13 PHE HB2 H 2.67633 0.01106 2 109 161 13 PHE HB3 H 3.05122 0.01176 2 110 161 13 PHE HD1 H 6.92559 0.00622 3 111 161 13 PHE HD2 H 6.92559 0.00622 3 112 161 13 PHE HE1 H 6.94118 0.00514 3 113 161 13 PHE HE2 H 6.94118 0.00514 3 114 161 13 PHE HZ H 6.28037 0.00586 1 115 161 13 PHE C C 175.60321 0.01735 1 116 161 13 PHE CA C 59.99871 0.09091 1 117 161 13 PHE CB C 40.191 0.11024 1 118 161 13 PHE CD1 C 131.24037 0.18325 3 119 161 13 PHE CD2 C 131.24037 0.18325 3 120 161 13 PHE CE1 C 131.83311 0.18506 3 121 161 13 PHE CE2 C 131.83311 0.18506 3 122 161 13 PHE CZ C 128.59063 0.04094 1 123 161 13 PHE N N 121.45731 0.03557 1 124 162 14 ILE H H 8.86223 0.0064 1 125 162 14 ILE HA H 4.97946 0.01084 1 126 162 14 ILE HB H 1.91089 0.01059 1 127 162 14 ILE HD1 H 0.86477 0.00459 2 128 162 14 ILE HG12 H 1.33325 0.00575 2 129 162 14 ILE HG13 H 1.58871 0.01499 2 130 162 14 ILE HG2 H 1.04545 0.00537 2 131 162 14 ILE C C 176.56434 0.02959 1 132 162 14 ILE CA C 58.87133 0.11325 1 133 162 14 ILE CB C 41.39511 0.06467 1 134 162 14 ILE CD1 C 13.61999 0.11185 1 135 162 14 ILE CG1 C 27.34655 0.1063 1 136 162 14 ILE CG2 C 17.41253 0.05917 1 137 162 14 ILE N N 120.14861 0.05702 1 138 163 15 ALA H H 9.10183 0.00673 1 139 163 15 ALA HA H 4.31166 0.00396 1 140 163 15 ALA HB H 1.29611 0.00475 2 141 163 15 ALA C C 176.97085 0.01589 1 142 163 15 ALA CA C 53.20306 0.09171 1 143 163 15 ALA CB C 18.55138 0.06372 1 144 163 15 ALA N N 132.15914 0.09403 1 145 164 16 THR H H 8.18747 0.00346 1 146 164 16 THR HA H 4.3387 0.00585 1 147 164 16 THR HB H 3.38573 0.00318 1 148 164 16 THR HG2 H 0.39293 0.0082 2 149 164 16 THR C C 170.86233 0.01174 1 150 164 16 THR CA C 61.32736 0.0593 1 151 164 16 THR CB C 72.13507 0.01917 1 152 164 16 THR CG2 C 19.73606 0.11319 1 153 164 16 THR N N 118.93864 0.04312 1 154 165 17 PHE H H 8.22813 0.00506 1 155 165 17 PHE HA H 4.67496 0.01616 1 156 165 17 PHE HB2 H 2.83345 9.56E-04 2 157 165 17 PHE HB3 H 2.90676 0.01519 2 158 165 17 PHE HD1 H 7.1507 0.00659 3 159 165 17 PHE HD2 H 7.1507 0.00659 3 160 165 17 PHE HE1 H 7.2611 0.00446 3 161 165 17 PHE HE2 H 7.2611 0.00446 3 162 165 17 PHE HZ H 7.25721 0.00553 1 163 165 17 PHE C C 175.19246 0.01412 1 164 165 17 PHE CA C 56.77268 0.0787 1 165 165 17 PHE CB C 39.96268 0.08062 1 166 165 17 PHE CD1 C 131.98209 0.02265 3 167 165 17 PHE CD2 C 131.98209 0.02265 3 168 165 17 PHE CE1 C 131.55326 0.09096 3 169 165 17 PHE CE2 C 131.55326 0.09096 3 170 165 17 PHE CZ C 129.86743 0.03272 1 171 165 17 PHE N N 124.09505 0.05611 1 172 166 18 PHE H H 8.54435 0.00498 1 173 166 18 PHE HA H 4.62294 0.00438 1 174 166 18 PHE HB2 H 2.8817 0.00499 2 175 166 18 PHE HB3 H 3.26274 0.01533 2 176 166 18 PHE HD1 H 7.2473 0.00582 3 177 166 18 PHE HD2 H 7.03896 0.00454 3 178 166 18 PHE HZ H 7.1339 0.00331 1 179 166 18 PHE C C 175.77575 0.03184 1 180 166 18 PHE CA C 58.00944 0.06245 1 181 166 18 PHE CB C 39.37656 0.06288 1 182 166 18 PHE CD1 C 132.42449 0.05304 3 183 166 18 PHE CD2 C 132.42449 0.05304 3 184 166 18 PHE CE1 C 130.57757 0.03661 3 185 166 18 PHE CE2 C 130.57757 0.03661 3 186 166 18 PHE CZ C 129.12085 0.03032 1 187 166 18 PHE N N 124.64804 0.08991 1 188 167 19 GLY H H 8.71453 0.00829 1 189 167 19 GLY HA2 H 3.84901 0.00478 2 190 167 19 GLY HA3 H 4.14268 0.00362 2 191 167 19 GLY C C 173.68431 0.02707 1 192 167 19 GLY CA C 45.57519 0.08848 1 193 167 19 GLY N N 110.43748 0.11448 1 194 168 20 GLN H H 7.71009 0.0075 1 195 168 20 GLN HA H 4.54988 0.00377 1 196 168 20 GLN HB2 H 1.77561 0.01128 2 197 168 20 GLN HB3 H 1.99178 0.00355 2 198 168 20 GLN HE21 H 6.85853 0.00378 2 199 168 20 GLN HE22 H 7.52265 0.00849 2 200 168 20 GLN HG2 H 2.20052 0.0067 2 201 168 20 GLN HG3 H 2.23679 0.01377 2 202 168 20 GLN C C 172.58155 0.1 1 203 168 20 GLN CA C 52.59522 0.10427 1 204 168 20 GLN CB C 29.44514 0.06264 1 205 168 20 GLN CG C 32.91264 0.10778 1 206 168 20 GLN N N 117.49152 0.03673 1 207 168 20 GLN NE2 N 112.20879 0.18351 1 208 169 21 PRO HA H 3.9084 0.01775 1 209 169 21 PRO HB2 H 1.13353 0.00706 2 210 169 21 PRO HB3 H 1.1748 0.00138 2 211 169 21 PRO HD2 H 2.82015 0.0186 2 212 169 21 PRO HD3 H 3.18657 0.00754 2 213 169 21 PRO HG2 H 0.67336 0.00656 2 214 169 21 PRO HG3 H 1.48658 0.00941 2 215 169 21 PRO C C 176.4237 0.01774 1 216 169 21 PRO CA C 63.6883 0.0633 1 217 169 21 PRO CB C 31.00911 0.06984 1 218 169 21 PRO CD C 49.9733 0.06281 1 219 169 21 PRO CG C 26.79454 0.3 1 220 170 22 THR H H 7.69554 0.00569 1 221 170 22 THR HA H 4.38128 0.00896 1 222 170 22 THR HB H 3.31902 0.00466 1 223 170 22 THR HG2 H 0.58415 0.00527 2 224 170 22 THR C C 172.10631 0.01313 1 225 170 22 THR CA C 61.33277 0.08985 1 226 170 22 THR CB C 71.94377 0.11059 1 227 170 22 THR CG2 C 19.50009 0.08338 1 228 170 22 THR N N 121.29745 0.05473 1 229 171 23 PHE H H 8.77298 0.00525 1 230 171 23 PHE HA H 3.98295 0.00957 1 231 171 23 PHE HB2 H 2.55632 0.00446 2 232 171 23 PHE HB3 H 2.60613 0.01717 2 233 171 23 PHE HD1 H 6.75338 0.0057 3 234 171 23 PHE HD2 H 6.75338 0.0057 3 235 171 23 PHE HE1 H 7.07102 0.0048 3 236 171 23 PHE HE2 H 7.07102 0.0048 3 237 171 23 PHE C C 173.9367 0.02943 1 238 171 23 PHE CA C 58.56627 0.06921 1 239 171 23 PHE CB C 40.11675 0.07108 1 240 171 23 PHE CD1 C 131.41163 0.02371 3 241 171 23 PHE CD2 C 131.41163 0.02371 3 242 171 23 PHE CE1 C 131.35186 0.07518 3 243 171 23 PHE CE2 C 131.35186 0.07518 3 244 171 23 PHE N N 127.08293 0.05294 1 245 172 24 CYS H H 8.15641 0.00315 1 246 172 24 CYS HA H 4.33892 0.00527 1 247 172 24 CYS HB2 H 2.12449 0.00585 2 248 172 24 CYS HB3 H 3.34611 0.0041 2 249 172 24 CYS C C 177.35764 0.00585 1 250 172 24 CYS CA C 58.04048 0.0676 1 251 172 24 CYS CB C 30.78655 0.11261 1 252 172 24 CYS N N 125.09868 0.0698 1 253 173 25 SER H H 9.20821 0.00428 1 254 173 25 SER HA H 4.19171 0.00412 1 255 173 25 SER HB2 H 3.9252 0.0082 2 256 173 25 SER HB3 H 4.12163 0.00909 2 257 173 25 SER C C 174.49967 0.02159 1 258 173 25 SER CA C 61.67405 0.05728 1 259 173 25 SER CB C 63.90294 0.1567 1 260 173 25 SER N N 124.43344 0.04257 1 261 174 26 VAL H H 8.95379 0.00705 1 262 174 26 VAL HA H 4.04515 0.00465 1 263 174 26 VAL HB H 2.09588 0.00471 1 264 174 26 VAL HG1 H 0.95106 0.00322 2 265 174 26 VAL HG2 H 0.95212 9.98E-04 2 266 174 26 VAL C C 176.72193 0.02948 1 267 174 26 VAL CA C 65.13856 0.15145 1 268 174 26 VAL CB C 33.18447 0.04226 1 269 174 26 VAL CG1 C 21.15271 0.10451 2 270 174 26 VAL CG2 C 22.40533 0.12162 2 271 174 26 VAL N N 123.24347 0.03345 1 272 175 27 CYS H H 8.10486 0.00551 1 273 175 27 CYS HA H 4.78852 0.00388 1 274 175 27 CYS HB2 H 2.89736 0.01021 2 275 175 27 CYS HB3 H 3.26471 0.00614 2 276 175 27 CYS C C 175.76833 0.00914 1 277 175 27 CYS CA C 59.16109 0.04641 1 278 175 27 CYS CB C 31.15602 0.05206 1 279 175 27 CYS N N 118.01161 0.04627 1 280 176 28 LYS H H 7.81267 0.00674 1 281 176 28 LYS HA H 3.78099 0.01329 1 282 176 28 LYS HB2 H 1.91991 0.00302 2 283 176 28 LYS HB3 H 2.15216 0.00927 2 284 176 28 LYS HD2 H 1.56085 0.00703 2 285 176 28 LYS HD3 H 1.57773 0.01 2 286 176 28 LYS HE2 H 2.93089 0.0118 2 287 176 28 LYS HE3 H 2.96002 0.00422 2 288 176 28 LYS HG2 H 1.20119 0.0152 2 289 176 28 LYS HG3 H 1.28083 0.00643 2 290 176 28 LYS C C 174.70301 0.02264 1 291 176 28 LYS CA C 57.66807 0.10159 1 292 176 28 LYS CB C 28.68118 0.03595 1 293 176 28 LYS CE C 42.29046 0.13325 1 294 176 28 LYS CG C 25.03165 0.02567 1 295 176 28 LYS N N 116.42604 0.03668 1 296 177 29 GLU H H 7.94965 0.00504 1 297 177 29 GLU HA H 4.66403 0.00838 1 298 177 29 GLU HB2 H 2.13657 0.01 2 299 177 29 GLU HB3 H 2.28731 0.00569 2 300 177 29 GLU HG2 H 2.30014 0.00627 2 301 177 29 GLU HG3 H 2.4158 0.01463 2 302 177 29 GLU C C 176.78284 0.014 1 303 177 29 GLU CA C 54.92285 0.02547 1 304 177 29 GLU CB C 31.88889 0.0266 1 305 177 29 GLU CG C 36.32708 0.05531 1 306 177 29 GLU N N 118.05908 0.05709 1 307 178 30 PHE H H 8.85525 0.00437 1 308 178 30 PHE HA H 4.40922 0.00737 1 309 178 30 PHE HB2 H 2.5355 0.00814 2 310 178 30 PHE HB3 H 2.80629 0.00714 2 311 178 30 PHE HD1 H 6.82444 0.00402 3 312 178 30 PHE HD2 H 6.82444 0.00402 3 313 178 30 PHE HE1 H 7.05384 2.48E-04 3 314 178 30 PHE HE2 H 7.05384 2.48E-04 3 315 178 30 PHE C C 176.99825 0.1 1 316 178 30 PHE CA C 58.81302 0.13277 1 317 178 30 PHE CB C 39.71876 0.04958 1 318 178 30 PHE CD1 C 130.77594 0.16664 3 319 178 30 PHE CD2 C 130.77594 0.16664 3 320 178 30 PHE N N 119.27043 0.02775 1 321 179 31 VAL HA H 4.07445 0.00789 1 322 179 31 VAL HB H 1.54815 0.00683 1 323 179 31 VAL HG1 H 0.04389 0.00617 2 324 179 31 VAL HG2 H 0.59555 0.00695 2 325 179 31 VAL C C 174.29653 0.0825 1 326 179 31 VAL CA C 61.4976 0.05769 1 327 179 31 VAL CB C 31.15414 0.08229 1 328 179 31 VAL CG1 C 19.25426 0.06384 2 329 180 32 TRP H H 8.11626 0.00801 1 330 180 32 TRP HA H 4.83533 0.00751 1 331 180 32 TRP HB2 H 3.14078 0.01277 2 332 180 32 TRP HB3 H 3.23294 0.01091 2 333 180 32 TRP HD1 H 7.19845 0.01008 1 334 180 32 TRP HE1 H 10.04723 0.00412 1 335 180 32 TRP HE3 H 7.63025 0.00583 1 336 180 32 TRP HH2 H 7.13792 0.00297 1 337 180 32 TRP HZ2 H 7.46652 0.00647 1 338 180 32 TRP HZ3 H 6.95928 0.00424 1 339 180 32 TRP C C 175.18883 0.01122 1 340 180 32 TRP CA C 56.38495 0.15285 1 341 180 32 TRP CB C 31.06318 0.07526 1 342 180 32 TRP CD1 C 126.66497 0.07944 1 343 180 32 TRP CE3 C 120.96517 0.02002 1 344 180 32 TRP CH2 C 124.73892 0.04236 1 345 180 32 TRP CZ2 C 114.69099 0.01781 1 346 180 32 TRP CZ3 C 122.26294 0.03332 1 347 180 32 TRP N N 123.81949 0.0439 1 348 180 32 TRP NE1 N 129.61661 0.04491 1 349 181 33 GLY H H 7.83523 0.00669 1 350 181 33 GLY HA2 H 3.52983 0.00518 2 351 181 33 GLY HA3 H 3.97477 0.0073 2 352 181 33 GLY C C 174.27708 0.01086 1 353 181 33 GLY CA C 45.31095 0.11952 1 354 181 33 GLY N N 110.09961 0.0891 1 355 182 34 LEU H H 8.39462 0.00865 1 356 182 34 LEU HA H 4.09644 0.00257 1 357 182 34 LEU HB2 H 1.55151 0.02068 2 358 182 34 LEU HB3 H 1.59328 0.0052 2 359 182 34 LEU HD1 H 0.82259 0.00489 2 360 182 34 LEU HD2 H 0.88251 0.0032 2 361 182 34 LEU HG H 1.60817 0.00624 1 362 182 34 LEU C C 177.3294 0.00935 1 363 182 34 LEU CA C 56.42553 0.12897 1 364 182 34 LEU CB C 41.94237 0.04612 1 365 182 34 LEU CD1 C 23.46677 0.07181 2 366 182 34 LEU CD2 C 24.69442 0.10015 2 367 182 34 LEU CG C 27.04202 0.02021 1 368 182 34 LEU N N 122.98532 0.1651 1 369 183 35 ASN H H 8.2862 0.00261 1 370 183 35 ASN HA H 4.78083 0.01247 1 371 183 35 ASN HB2 H 2.78415 1.09E-04 2 372 183 35 ASN HB3 H 2.82708 0.01581 2 373 183 35 ASN HD21 H 6.90281 0.01669 2 374 183 35 ASN HD22 H 7.61385 0.00603 2 375 183 35 ASN C C 174.61025 0.1 1 376 183 35 ASN CA C 52.86859 0.0746 1 377 183 35 ASN CB C 38.81969 0.13106 1 378 183 35 ASN N N 116.00762 0.04872 1 379 183 35 ASN ND2 N 112.87053 0.0411 1 380 184 36 LYS H H 7.85189 0.01561 1 381 184 36 LYS HA H 4.25509 0.01282 1 382 184 36 LYS HB2 H 1.67154 0.00644 2 383 184 36 LYS HB3 H 1.92716 0.01932 2 384 184 36 LYS HD2 H 1.48573 0.00719 2 385 184 36 LYS HD3 H 1.5459 0.00618 2 386 184 36 LYS HE2 H 2.57381 0.00437 2 387 184 36 LYS HE3 H 2.58173 0.00761 2 388 184 36 LYS HG2 H 1.0499 0.0107 2 389 184 36 LYS HG3 H 1.25613 0.01305 2 390 184 36 LYS C C 175.07167 0.05274 1 391 184 36 LYS CA C 56.12452 0.03466 1 392 184 36 LYS CB C 32.36985 0.07041 1 393 184 36 LYS CD C 29.26115 0.07982 1 394 184 36 LYS CE C 41.84126 0.07497 1 395 184 36 LYS CG C 25.0007 0.06269 1 396 184 36 LYS N N 119.04943 0.03175 1 397 185 37 GLN H H 8.0959 0.00918 1 398 185 37 GLN HA H 4.30615 0.01517 1 399 185 37 GLN HB2 H 1.793 0.01 2 400 185 37 GLN HB3 H 1.80647 0.01 2 401 185 37 GLN HE21 H 6.84795 0.00964 2 402 185 37 GLN HE22 H 7.10672 0.00389 2 403 185 37 GLN HG2 H 1.95722 0.00593 2 404 185 37 GLN HG3 H 1.96231 0.00149 2 405 185 37 GLN C C 176.39709 0.01603 1 406 185 37 GLN CA C 55.70821 0.02509 1 407 185 37 GLN CB C 29.99036 0.08422 1 408 185 37 GLN CG C 34.114 0.11766 1 409 185 37 GLN N N 119.00073 0.06309 1 410 185 37 GLN NE2 N 112.29621 0.15462 1 411 186 38 GLY H H 8.21876 0.00265 1 412 186 38 GLY HA2 H 3.99796 0.01233 2 413 186 38 GLY HA3 H 4.22597 0.00455 2 414 186 38 GLY C C 171.62641 0.01391 1 415 186 38 GLY CA C 45.21064 0.09425 1 416 186 38 GLY N N 111.41862 0.03534 1 417 187 39 TYR H H 8.90982 0.00679 1 418 187 39 TYR HA H 5.48604 0.00919 1 419 187 39 TYR HB2 H 2.33662 0.00601 2 420 187 39 TYR HB3 H 2.72904 0.00756 2 421 187 39 TYR HD1 H 6.63021 0.0034 3 422 187 39 TYR HD2 H 6.63021 0.0034 3 423 187 39 TYR HE1 H 6.68796 0.00261 3 424 187 39 TYR HE2 H 6.68796 0.00261 3 425 187 39 TYR C C 174.20664 0.01608 1 426 187 39 TYR CA C 56.16414 0.03193 1 427 187 39 TYR CB C 43.01385 0.04808 1 428 187 39 TYR CD1 C 132.31324 0.05229 3 429 187 39 TYR CD2 C 132.31324 0.05229 3 430 187 39 TYR CE1 C 118.29953 0.07992 3 431 187 39 TYR CE2 C 118.29953 0.07992 3 432 187 39 TYR N N 119.0903 0.05901 1 433 188 40 LYS H H 8.90612 0.00544 1 434 188 40 LYS HA H 5.88215 0.00906 1 435 188 40 LYS HB2 H 1.72593 0.00338 2 436 188 40 LYS HB3 H 1.93002 0.00445 2 437 188 40 LYS HD2 H 1.69418 0.00688 2 438 188 40 LYS HD3 H 1.77176 0.00252 2 439 188 40 LYS HE2 H 2.96306 0.01577 2 440 188 40 LYS HE3 H 2.99767 0.00509 2 441 188 40 LYS HG2 H 1.32298 0.01815 2 442 188 40 LYS HG3 H 1.3754 1.76E-04 2 443 188 40 LYS C C 176.31129 0.01823 1 444 188 40 LYS CA C 54.45351 0.08501 1 445 188 40 LYS CB C 37.34823 0.07293 1 446 188 40 LYS CD C 29.83609 0.05426 1 447 188 40 LYS CE C 41.80872 0.06534 1 448 188 40 LYS CG C 24.91139 0.01051 1 449 188 40 LYS N N 119.75722 0.03891 1 450 189 41 CYS H H 9.46455 0.00335 1 451 189 41 CYS HA H 4.62027 0.00965 1 452 189 41 CYS HB2 H 2.18116 0.009 2 453 189 41 CYS HB3 H 3.19547 0.00617 2 454 189 41 CYS C C 177.18629 0.01207 1 455 189 41 CYS CA C 58.15327 0.04209 1 456 189 41 CYS CB C 30.02148 0.06614 1 457 189 41 CYS N N 130.72446 0.0743 1 458 190 42 ARG H H 8.96328 0.00605 1 459 190 42 ARG HA H 4.31453 0.01255 1 460 190 42 ARG HB2 H 1.87391 3.63E-04 2 461 190 42 ARG HB3 H 1.90561 5.96E-05 2 462 190 42 ARG HD2 H 3.16748 0.00426 2 463 190 42 ARG HD3 H 3.17687 0.00481 2 464 190 42 ARG HG2 H 1.76876 0.00381 2 465 190 42 ARG HG3 H 1.90045 0.00112 2 466 190 42 ARG C C 176.25946 0.01918 1 467 190 42 ARG CA C 58.50304 0.07357 1 468 190 42 ARG CB C 30.91689 0.10811 1 469 190 42 ARG CD C 43.36006 0.22154 1 470 190 42 ARG CG C 26.84132 0.0603 1 471 190 42 ARG N N 129.44945 0.06444 1 472 191 43 GLN H H 9.00731 0.00887 1 473 191 43 GLN HA H 4.47288 0.00952 1 474 191 43 GLN HB2 H 1.89455 0.00433 2 475 191 43 GLN HB3 H 2.0326 0.00508 2 476 191 43 GLN HE21 H 6.75666 0.00663 2 477 191 43 GLN HE22 H 7.63211 0.00513 2 478 191 43 GLN HG2 H 2.18295 0.00648 2 479 191 43 GLN HG3 H 2.39676 0.00611 2 480 191 43 GLN C C 176.21947 0.01179 1 481 191 43 GLN CA C 56.92442 0.08663 1 482 191 43 GLN CB C 30.36776 0.06177 1 483 191 43 GLN CG C 32.94139 0.0474 1 484 191 43 GLN N N 118.2403 0.04501 1 485 191 43 GLN NE2 N 112.10537 0.21553 1 486 192 44 CYS H H 8.14021 0.00851 1 487 192 44 CYS HA H 4.92775 0.00874 1 488 192 44 CYS HB2 H 2.77117 0.00738 2 489 192 44 CYS HB3 H 3.37594 0.0049 2 490 192 44 CYS C C 176.0928 0.03977 1 491 192 44 CYS CA C 58.43616 0.06836 1 492 192 44 CYS CB C 33.09997 0.04106 1 493 192 44 CYS N N 117.16463 0.03572 1 494 193 45 ASN H H 7.91362 0.00648 1 495 193 45 ASN HA H 4.59403 0.00514 1 496 193 45 ASN HB2 H 3.11501 0.01201 2 497 193 45 ASN HB3 H 3.15052 0.01642 2 498 193 45 ASN HD21 H 6.8733 0.00385 2 499 193 45 ASN HD22 H 7.49249 0.00717 2 500 193 45 ASN C C 173.90573 0.1 1 501 193 45 ASN CA C 55.5591 0.05026 1 502 193 45 ASN CB C 37.88117 0.05028 1 503 193 45 ASN N N 116.87435 0.03129 1 504 193 45 ASN ND2 N 113.01175 0.16097 1 505 194 46 ALA H H 8.64152 0.0033 1 506 194 46 ALA HA H 4.24081 0.00373 1 507 194 46 ALA HB H 1.42869 0.00625 2 508 194 46 ALA C C 175.80234 0.01901 1 509 194 46 ALA CA C 54.36282 0.10456 1 510 194 46 ALA CB C 19.27153 0.04138 1 511 194 46 ALA N N 124.33004 0.03142 1 512 195 47 ALA H H 8.53758 0.00449 1 513 195 47 ALA HA H 5.58227 0.00812 1 514 195 47 ALA HB H 1.23212 0.00613 2 515 195 47 ALA C C 177.01148 0.02121 1 516 195 47 ALA CA C 50.23631 0.08802 1 517 195 47 ALA CB C 22.89944 0.09785 1 518 195 47 ALA N N 124.95206 0.03392 1 519 196 48 ILE H H 8.92451 0.0036 1 520 196 48 ILE HA H 5.82662 0.00773 1 521 196 48 ILE HB H 1.65257 0.00697 1 522 196 48 ILE HD1 H 0.00839 0.00745 2 523 196 48 ILE HG12 H 0.63171 0.01745 2 524 196 48 ILE HG13 H 1.26591 0.0068 2 525 196 48 ILE HG2 H 0.58935 0.0091 2 526 196 48 ILE C C 175.9498 0.01849 1 527 196 48 ILE CA C 58.64216 0.06598 1 528 196 48 ILE CB C 43.92902 0.14142 1 529 196 48 ILE CD1 C 13.90235 0.10328 1 530 196 48 ILE CG1 C 26.80958 0.04514 1 531 196 48 ILE CG2 C 18.82066 0.08781 1 532 196 48 ILE N N 114.47028 0.08148 1 533 197 49 HIS H H 8.13613 0.00577 1 534 197 49 HIS HA H 4.61074 0.00691 1 535 197 49 HIS HB2 H 3.64939 0.00859 2 536 197 49 HIS HB3 H 3.68516 0.01266 2 537 197 49 HIS HD2 H 7.56542 0.01499 1 538 197 49 HIS HE1 H 7.28831 0.00224 1 539 197 49 HIS C C 177.88851 0.02317 1 540 197 49 HIS CA C 58.81949 0.06789 1 541 197 49 HIS CB C 31.80312 0.07339 1 542 197 49 HIS CD2 C 119.12366 0.0503 1 543 197 49 HIS CE1 C 139.03448 0.04708 1 544 197 49 HIS N N 119.78949 0.0381 1 545 198 50 LYS H H 8.82864 0.0085 1 546 198 50 LYS HA H 3.92004 0.01484 1 547 198 50 LYS HB2 H 1.73563 0.01476 2 548 198 50 LYS HB3 H 1.83211 0.00492 2 549 198 50 LYS HD2 H 1.53705 0.00454 2 550 198 50 LYS HD3 H 1.54916 0.00142 2 551 198 50 LYS HE2 H 2.77913 0.01301 2 552 198 50 LYS HE3 H 2.79951 0.00313 2 553 198 50 LYS HG2 H 1.02969 0.00907 2 554 198 50 LYS HG3 H 1.27319 0.00604 2 555 198 50 LYS C C 179.79884 0.01928 1 556 198 50 LYS CA C 60.36439 0.08261 1 557 198 50 LYS CB C 31.97994 0.07138 1 558 198 50 LYS CD C 29.5286 0.3 1 559 198 50 LYS CE C 41.83253 0.07741 1 560 198 50 LYS CG C 25.10292 0.09224 1 561 198 50 LYS N N 123.88613 0.02625 1 562 199 51 LYS H H 8.4026 0.00963 1 563 199 51 LYS HA H 4.26067 0.00968 1 564 199 51 LYS HB2 H 1.88112 0.01329 2 565 199 51 LYS HB3 H 1.88639 0.00133 2 566 199 51 LYS HD2 H 1.55626 0.00801 2 567 199 51 LYS HD3 H 1.5813 0.00231 2 568 199 51 LYS HE2 H 2.488 0.00355 2 569 199 51 LYS HE3 H 2.66465 0.00449 2 570 199 51 LYS HG2 H 1.38276 0.01232 2 571 199 51 LYS HG3 H 1.58791 0.00542 2 572 199 51 LYS C C 177.08797 0.01817 1 573 199 51 LYS CA C 57.75423 0.08537 1 574 199 51 LYS CB C 31.53406 0.10804 1 575 199 51 LYS CD C 29.28987 0.04438 1 576 199 51 LYS CE C 41.82735 0.06563 1 577 199 51 LYS CG C 25.3723 0.15503 1 578 199 51 LYS N N 113.58787 0.094 1 579 200 52 CYS H H 7.33218 0.00371 1 580 200 52 CYS HA H 4.19604 0.00702 1 581 200 52 CYS HB2 H 2.81112 0.00503 2 582 200 52 CYS HB3 H 3.04318 0.00519 2 583 200 52 CYS C C 175.8496 0.02109 1 584 200 52 CYS CA C 61.77678 0.03674 1 585 200 52 CYS CB C 30.12802 0.09189 1 586 200 52 CYS N N 118.80635 0.04718 1 587 201 53 ILE H H 6.9278 0.00309 1 588 201 53 ILE HA H 3.44427 0.00622 1 589 201 53 ILE HB H 1.44395 0.00936 1 590 201 53 ILE HD1 H -0.09562 0.00883 2 591 201 53 ILE HG12 H 0.73554 0.00965 2 592 201 53 ILE HG13 H 0.91144 0.0073 2 593 201 53 ILE HG2 H 0.74558 0.00722 2 594 201 53 ILE C C 174.71711 0.01346 1 595 201 53 ILE CA C 64.24247 0.05009 1 596 201 53 ILE CB C 38.51375 0.08986 1 597 201 53 ILE CD1 C 13.06542 0.08923 1 598 201 53 ILE CG1 C 29.28762 0.06182 1 599 201 53 ILE CG2 C 16.74851 0.07131 1 600 201 53 ILE N N 119.65087 0.04933 1 601 202 54 ASP H H 7.67432 0.0052 1 602 202 54 ASP HA H 4.55301 0.00941 1 603 202 54 ASP HB2 H 2.61879 0.00816 2 604 202 54 ASP HB3 H 2.63768 0.01188 2 605 202 54 ASP C C 176.81586 0.01318 1 606 202 54 ASP CA C 54.80879 0.03399 1 607 202 54 ASP CB C 40.55994 0.0561 1 608 202 54 ASP N N 116.65195 0.05487 1 609 203 55 LYS H H 7.51713 0.0049 1 610 203 55 LYS HA H 4.4132 0.00512 1 611 203 55 LYS HB2 H 1.65703 0.0099 2 612 203 55 LYS HB3 H 2.04811 0.01332 2 613 203 55 LYS HD2 H 1.6321 0.01218 2 614 203 55 LYS HD3 H 1.6491 0.00436 2 615 203 55 LYS HE2 H 2.96141 0.00239 2 616 203 55 LYS HE3 H 2.9687 0.00224 2 617 203 55 LYS HG2 H 1.29423 0.00423 2 618 203 55 LYS HG3 H 1.40024 0.00917 2 619 203 55 LYS C C 175.48209 0.02341 1 620 203 55 LYS CA C 54.98419 0.11928 1 621 203 55 LYS CB C 33.61745 0.07466 1 622 203 55 LYS CD C 29.10762 0.08046 1 623 203 55 LYS CE C 41.9772 0.11708 1 624 203 55 LYS CG C 24.97527 0.02598 1 625 203 55 LYS N N 118.08017 0.04106 1 626 204 56 ILE H H 7.00757 0.00488 1 627 204 56 ILE HA H 3.88154 0.01268 1 628 204 56 ILE HB H 1.73792 0.00982 1 629 204 56 ILE HD1 H 0.75969 0.00534 2 630 204 56 ILE HG12 H 1.22337 0.0101 2 631 204 56 ILE HG13 H 1.5682 0.0091 2 632 204 56 ILE HG2 H 0.96597 0.00382 2 633 204 56 ILE C C 175.25415 0.01764 1 634 204 56 ILE CA C 61.88867 0.11813 1 635 204 56 ILE CB C 38.12379 0.09063 1 636 204 56 ILE CD1 C 13.96698 0.09635 1 637 204 56 ILE CG1 C 28.5201 0.07706 1 638 204 56 ILE CG2 C 17.45404 0.04316 1 639 204 56 ILE N N 119.51941 0.04403 1 640 205 57 ILE H H 8.50023 0.00761 1 641 205 57 ILE HA H 4.27604 0.00553 1 642 205 57 ILE HB H 1.86371 0.00749 1 643 205 57 ILE HD1 H 0.87954 0.01749 2 644 205 57 ILE HG12 H 1.20774 0.00415 2 645 205 57 ILE HG13 H 1.56996 0.01034 2 646 205 57 ILE HG2 H 0.92242 0.00163 2 647 205 57 ILE C C 176.64977 0.02101 1 648 205 57 ILE CA C 61.1607 0.07462 1 649 205 57 ILE CB C 40.17472 0.08324 1 650 205 57 ILE CD1 C 13.03928 0.09402 1 651 205 57 ILE CG1 C 27.0486 0.0656 1 652 205 57 ILE CG2 C 17.46828 0.02603 1 653 205 57 ILE N N 126.17436 0.04227 1 654 206 58 GLY H H 8.40578 0.01266 1 655 206 58 GLY HA2 H 3.95818 0.00888 2 656 206 58 GLY C C 173.04417 0.01214 1 657 206 58 GLY CA C 45.09248 0.06026 1 658 206 58 GLY N N 111.64137 0.08097 1 659 207 59 ARG H H 8.21353 0.00434 1 660 207 59 ARG HA H 4.69841 0.01949 1 661 207 59 ARG HB2 H 1.60536 0.00447 2 662 207 59 ARG HB3 H 1.62058 0.00272 2 663 207 59 ARG HD2 H 3.0736 0.00608 2 664 207 59 ARG HD3 H 3.08412 0.0041 2 665 207 59 ARG HG2 H 1.47569 0.00496 2 666 207 59 ARG HG3 H 1.514 0.00887 2 667 207 59 ARG C C 176.28585 0.01746 1 668 207 59 ARG CA C 54.90243 0.01836 1 669 207 59 ARG CB C 31.82993 0.0417 1 670 207 59 ARG CD C 43.2239 0.11473 1 671 207 59 ARG CG C 27.39629 0.10045 1 672 207 59 ARG N N 121.13744 0.02227 1 673 208 60 CYS H H 7.50585 0.00709 1 674 208 60 CYS HA H 3.46366 0.00353 1 675 208 60 CYS HB2 H 1.17781 0.00935 2 676 208 60 CYS HB3 H 2.18234 0.00642 2 677 208 60 CYS C C 176.75408 0.03282 1 678 208 60 CYS CA C 62.28892 0.0504 1 679 208 60 CYS CB C 29.23632 0.05863 1 680 208 60 CYS N N 124.09838 0.10406 1 681 209 61 THR H H 8.46575 0.01896 1 682 209 61 THR HA H 4.29975 0.00379 1 683 209 61 THR HB H 4.48214 0.00366 1 684 209 61 THR HG2 H 1.26593 0.00604 2 685 209 61 THR C C 175.75991 0.01445 1 686 209 61 THR CA C 62.13001 0.10058 1 687 209 61 THR CB C 69.25931 0.06274 1 688 209 61 THR CG2 C 21.75791 0.11483 1 689 209 61 THR N N 119.89341 0.08219 1 690 210 62 GLY H H 8.95185 0.00854 1 691 210 62 GLY HA2 H 3.80641 0.00351 2 692 210 62 GLY HA3 H 3.81331 0.0036 2 693 210 62 GLY C C 173.13595 0.01534 1 694 210 62 GLY CA C 45.00059 0.05314 1 695 210 62 GLY N N 113.5941 0.04935 1 696 211 63 THR H H 7.91427 0.01111 1 697 211 63 THR HA H 4.35367 0.01557 1 698 211 63 THR HB H 4.20942 0.00748 1 699 211 63 THR HG2 H 1.17634 0.00868 2 700 211 63 THR C C 173.87061 0.00739 1 701 211 63 THR CA C 61.5091 0.07717 1 702 211 63 THR CB C 70.02834 0.19023 1 703 211 63 THR CG2 C 21.39745 0.14019 1 704 211 63 THR N N 113.27468 0.06909 1 705 212 64 ALA H H 8.34988 0.00732 1 706 212 64 ALA HA H 4.39642 0.00709 1 707 212 64 ALA HB H 1.39329 0.00403 2 708 212 64 ALA C C 177.90241 0.01604 1 709 212 64 ALA CA C 52.58366 0.07368 1 710 212 64 ALA CB C 19.32598 0.07061 1 711 212 64 ALA N N 126.98836 0.10679 1 712 213 65 THR H H 8.20366 0.01038 1 713 213 65 THR HA H 4.33239 0.00192 1 714 213 65 THR HB H 4.28618 0.02306 1 715 213 65 THR HG2 H 1.1833 0.00185 2 716 213 65 THR C C 173.65326 0.1 1 717 213 65 THR CA C 61.61549 0.08895 1 718 213 65 THR CB C 70.00271 0.12996 1 719 213 65 THR CG2 C 21.75659 0.3 1 720 213 65 THR N N 113.8238 0.15797 1 721 214 66 ASN H H 8.06322 0.00692 1 722 214 66 ASN HD21 H 6.7983 0.00123 2 723 214 66 ASN HD22 H 7.48466 9.75E-04 2 724 214 66 ASN CA C 54.88736 0.3 1 725 214 66 ASN CB C 40.4325 0.01041 1 726 214 66 ASN N N 126.39583 0.22323 1 727 214 66 ASN ND2 N 112.66242 0.21972 1 728 217 69 ASP HB2 H 2.63608 0.01 2 729 217 69 ASP HD2 H 4.65139 0.01 1 730 217 69 ASP CA C 54.49107 0.03289 1 731 217 69 ASP CB C 41.2482 0.04912 1 732 218 70 THR H H 7.99789 0.00875 1 733 218 70 THR CA C 61.597 0.03364 1 734 218 70 THR CB C 70.1306 0.05945 1 735 218 70 THR N N 113.98008 0.04606 1 736 219 71 VAL H H 8.1704 0.00363 1 737 219 71 VAL CA C 61.97685 0.07871 1 738 219 71 VAL CB C 32.97002 0.13112 1 739 219 71 VAL N N 121.74522 0.01523 1 740 220 72 ASP H H 7.94756 0.00507 1 741 220 72 ASP CA C 55.9069 0.3 1 742 220 72 ASP CB C 42.29259 0.3 1 743 220 72 ASP N N 129.14912 0.08172 1 744 225 77 ILE H H 8.3092 0.01 1 745 225 77 ILE N N 123.5274 0.02 1 746 226 78 VAL H H 8.33929 0.00556 1 747 226 78 VAL N N 125.87412 0.12339 1 748 227 79 THR CA C 60.99191 0.12118 1 749 227 79 THR CB C 69.96478 0.3 1 750 227 79 THR CG2 C 17.06894 0.3 1 751 228 80 ASP H H 7.92752 0.00567 1 752 228 80 ASP N N 128.17587 0.08526 1 stop_ save_