data_17112 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N NMR Assignments of the C1B Subdomains of PKC-delta. ; _BMRB_accession_number 17112 _BMRB_flat_file_name bmr17112.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 N.M. . 3 Booth Jamie C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 391 "13C chemical shifts" 319 "15N chemical shifts" 73 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 17113 'PKC-delta C1A' 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 Ziemba Brian . . 2 Booth Jamie C. . 3 Jones David 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 'C1B domain' 'diacyl glycerol binding' 'Phorbol ester binding' 'Protein Kinase C Delta' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_Reference _Saveframe_category citation _Citation_full . _Citation_title 'Crystal structure of the cys2 activator-binding domain of protein kinase C delta in complex with phorbol ester.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 7781068 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Gongyi . . 2 Hurley James H. . stop_ _Journal_abbreviation Cell _Journal_name_full . _Journal_volume 81 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 917 _Page_last 924 _Year 1995 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PKC-delta C1B' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'C1B construct' $PKC_delta_C1B 'Zinc 1' $ZN 'Zinc 2' $ZN stop_ _System_molecular_weight 9408 _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_C1B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PKC_delta_C1B _Molecular_mass 9408.8 _Mol_thiol_state 'all other bound' loop_ _Biological_function 'Phorbol ester and diacylglycerol (DAG) binding domain' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; GSPEFIFQKERFNIDMPHRF KVYNYMSPTFCDHCGSLLWG LVKQGLKCEDCGMNVHHKCR EKVANLCGINQKVDSSGRIV TD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 214 GLY 2 215 SER 3 216 PRO 4 217 GLU 5 218 PHE 6 219 ILE 7 220 PHE 8 221 GLN 9 222 LYS 10 223 GLU 11 224 ARG 12 225 PHE 13 226 ASN 14 227 ILE 15 228 ASP 16 229 MET 17 230 PRO 18 231 HIS 19 232 ARG 20 233 PHE 21 234 LYS 22 235 VAL 23 236 TYR 24 237 ASN 25 238 TYR 26 239 MET 27 240 SER 28 241 PRO 29 242 THR 30 243 PHE 31 244 CYS 32 245 ASP 33 246 HIS 34 247 CYS 35 248 GLY 36 249 SER 37 250 LEU 38 251 LEU 39 252 TRP 40 253 GLY 41 254 LEU 42 255 VAL 43 256 LYS 44 257 GLN 45 258 GLY 46 259 LEU 47 260 LYS 48 261 CYS 49 262 GLU 50 263 ASP 51 264 CYS 52 265 GLY 53 266 MET 54 267 ASN 55 268 VAL 56 269 HIS 57 270 HIS 58 271 LYS 59 272 CYS 60 273 ARG 61 274 GLU 62 275 LYS 63 276 VAL 64 277 ALA 65 278 ASN 66 279 LEU 67 280 CYS 68 281 GLY 69 282 ILE 70 283 ASN 71 284 GLN 72 285 LYS 73 286 VAL 74 287 ASP 75 288 SER 76 289 SER 77 290 GLY 78 291 ARG 79 292 ILE 80 293 VAL 81 294 THR 82 295 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-04 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1PTQ "Protein Kinase C Delta Cys2 Domain" 60.98 50 100.00 100.00 5.19e-29 PDB 1PTR "Protein Kinase C Delta Cys2 Domain Complexed With Phorbol- 13-Acetate" 60.98 50 100.00 100.00 5.19e-29 PDB 3UEJ "Structural And Functional Characterization Of An Anesthetic Binding Site In The Second Cysteine-rich Domain Of Protein Kinase C" 62.20 65 98.04 98.04 1.74e-29 PDB 3UGI "Structural And Functional Characterization Of An Anesthetic Binding Site In The Second Cysteine-rich Domain Of Protein Kinase C" 62.20 65 98.04 98.04 1.74e-29 PDB 3UGL "Structural And Functional Characterization Of An Anesthetic Binding Site In The Second Cysteine-rich Domain Of Protein Kinase C" 62.20 65 98.04 98.04 1.74e-29 stop_ 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 . _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 . _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_C1B '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_C1B '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 $PKC_delta_C1B 300 uM '[U-98% 15N; U-99% 13C]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' 'zinc chloride' 10 uM 'natural abundance' D2O 10 % '[U-100% 2H]' H2O 90 % '[U-100% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Sample 2 used for HCCH- TOCSY and Aromatic sidechain detection.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PKC_delta_C1B 300 uM '[U-98% 15N; U-99% 13C]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' 'zinc chloride' 10 uM 'natural abundance' D2O 100 % '[U-100% 2H]' 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 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _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_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HNHA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCD)HD_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_2 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_ ####################### # 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_ _Software_label $CCPNMR_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HN(CO)CA' '3D 1H-15N TOCSY' '3D HCCH-TOCSY' '2D (HB)CB(CGCD)HD' '2D (HB)CB(CGCDCE)HE' 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 'C1B 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 1 216 3 PRO C C 176.7514 0.002299 1 2 216 3 PRO CB C 32.0959 0.04057 1 3 216 3 PRO CD C 50.8235 0.01 1 4 216 3 PRO CG C 27.5187 0.01 1 5 217 4 GLU H H 8.4699 0.00331 1 6 217 4 GLU HA H 4.1816 0.01 1 7 217 4 GLU HB2 H 1.8821 0.01 1 8 217 4 GLU HB3 H 1.8821 0.01 1 9 217 4 GLU HG2 H 2.1225 0.01 1 10 217 4 GLU HG3 H 2.1225 0.01 1 11 217 4 GLU C C 176.2303 0.00938 1 12 217 4 GLU CA C 56.9208 0.05909 1 13 217 4 GLU CB C 30.2982 0.11915 1 14 217 4 GLU CG C 36.2621 0.01 1 15 217 4 GLU N N 120.687 0.04242 1 16 218 5 PHE H H 8.1358 0.00442 1 17 218 5 PHE HA H 4.5882 0.01 1 18 218 5 PHE HB2 H 3.0104 0.01 1 19 218 5 PHE HB3 H 3.0104 0.01 1 20 218 5 PHE HD1 H 7.1808 0.000324 1 21 218 5 PHE HD2 H 7.1808 0.000324 1 22 218 5 PHE HE1 H 7.3053 0.0000960 1 23 218 5 PHE HE2 H 7.3053 0.0000960 1 24 218 5 PHE C C 175.3684 0.02164 1 25 218 5 PHE CA C 57.6793 0.06562 1 26 218 5 PHE CB C 39.6221 0.01209 1 27 218 5 PHE CD1 C 131.9604 0.01 1 28 218 5 PHE CD2 C 131.9604 0.01 1 29 218 5 PHE CE1 C 131.607 0.01 1 30 218 5 PHE CE2 C 131.607 0.01 1 31 218 5 PHE N N 120.8258 0.01808 1 32 219 6 ILE H H 7.899 0.00504 1 33 219 6 ILE HA H 4.0597 0.01 1 34 219 6 ILE HB H 1.7207 0.01 1 35 219 6 ILE C C 175.5812 0.03857 1 36 219 6 ILE CA C 61.1368 0.04401 1 37 219 6 ILE CB C 38.7682 0.07606 1 38 219 6 ILE CD1 C 12.5628 0.01 1 39 219 6 ILE CG1 C 27.2082 0.01 1 40 219 6 ILE CG2 C 17.3691 0.01 1 41 219 6 ILE N N 122.5879 0.03009 1 42 220 7 PHE H H 8.1897 0.00411 1 43 220 7 PHE HA H 4.5678 0.00587 1 44 220 7 PHE HB2 H 3.1225 0.01 2 45 220 7 PHE HB3 H 3.0682 0.02096 2 46 220 7 PHE HD1 H 7.2686 0.000674 1 47 220 7 PHE HD2 H 7.2686 0.000674 1 48 220 7 PHE HE1 H 7.3476 0.00125 1 49 220 7 PHE HE2 H 7.3476 0.00125 1 50 220 7 PHE C C 175.6178 0.00922 1 51 220 7 PHE CA C 57.9167 0.03735 1 52 220 7 PHE CB C 39.5192 0.06649 1 53 220 7 PHE CD1 C 131.9783 0.01 1 54 220 7 PHE CD2 C 131.9783 0.01 1 55 220 7 PHE CE1 C 131.6793 0.01 1 56 220 7 PHE CE2 C 131.6793 0.01 1 57 220 7 PHE N N 123.8737 0.02125 1 58 221 8 GLN H H 8.2075 0.00297 1 59 221 8 GLN HA H 4.2639 0.01 1 60 221 8 GLN HB2 H 1.9913 0.01 1 61 221 8 GLN HB3 H 1.9913 0.01 1 62 221 8 GLN HE21 H 6.8557 0.000689 2 63 221 8 GLN HE22 H 7.5202 0.00104 2 64 221 8 GLN HG2 H 2.3087 0.01 1 65 221 8 GLN HG3 H 2.3087 0.01 1 66 221 8 GLN C C 175.5396 0.05615 1 67 221 8 GLN CA C 55.8256 0.05165 1 68 221 8 GLN CB C 29.4574 0.02549 1 69 221 8 GLN CG C 33.733 0.06012 1 70 221 8 GLN N N 122.3333 0.01285 1 71 221 8 GLN NE2 N 112.0401 0.15922 1 72 222 9 LYS H H 8.2425 0.00352 1 73 222 9 LYS HA H 4.1757 0.01 1 74 222 9 LYS HB2 H 1.7884 0.01 1 75 222 9 LYS HB3 H 1.7884 0.01 1 76 222 9 LYS C C 176.7167 0.02076 1 77 222 9 LYS CA C 57.0835 0.04418 1 78 222 9 LYS CB C 33.05 0.05673 1 79 222 9 LYS CD C 29.1586 0.01 1 80 222 9 LYS CE C 42.2764 0.01 1 81 222 9 LYS CG C 24.6209 0.01 1 82 222 9 LYS N N 122.4609 0.0083 1 83 223 10 GLU H H 8.4786 0.00315 1 84 223 10 GLU HA H 4.1892 0.01 1 85 223 10 GLU HB2 H 1.9232 0.01 1 86 223 10 GLU HB3 H 1.9232 0.01 1 87 223 10 GLU HG2 H 2.2295 0.01 1 88 223 10 GLU HG3 H 2.2295 0.01 1 89 223 10 GLU C C 176.2928 0.04216 1 90 223 10 GLU CA C 56.919 0.03287 1 91 223 10 GLU CB C 30.0355 0.04012 1 92 223 10 GLU CG C 36.3552 0.01 1 93 223 10 GLU N N 121.0446 0.025 1 94 224 11 ARG H H 8.1579 0.00771 1 95 224 11 ARG HA H 4.238 0.01 1 96 224 11 ARG HB2 H 1.6763 0.01 1 97 224 11 ARG HB3 H 1.6763 0.01 1 98 224 11 ARG HG2 H 1.1938 0.01 1 99 224 11 ARG HG3 H 1.1938 0.01 1 100 224 11 ARG C C 175.7564 0.02031 1 101 224 11 ARG CA C 56.1939 0.09419 1 102 224 11 ARG CB C 30.8225 0.08422 1 103 224 11 ARG CD C 43.3264 0.01 1 104 224 11 ARG CG C 27.1048 0.01 1 105 224 11 ARG N N 121.0079 0.05909 1 106 225 12 PHE H H 8.1385 0.0046 1 107 225 12 PHE HA H 4.651 0.01 1 108 225 12 PHE HB2 H 3.1604 0.01 2 109 225 12 PHE HB3 H 2.9715 0.01 2 110 225 12 PHE HD1 H 7.2486 0.00108 1 111 225 12 PHE HD2 H 7.2486 0.00108 1 112 225 12 PHE HE1 H 7.3277 0.000170 1 113 225 12 PHE HE2 H 7.3277 0.000170 1 114 225 12 PHE C C 175.2514 0.03023 1 115 225 12 PHE CA C 57.4958 0.05612 1 116 225 12 PHE CB C 39.7366 0.03447 1 117 225 12 PHE CD1 C 131.9848 0.01 1 118 225 12 PHE CD2 C 131.9848 0.01 1 119 225 12 PHE CE1 C 131.4873 0.01 1 120 225 12 PHE CE2 C 131.4873 0.01 1 121 225 12 PHE N N 120.2735 0.03401 1 122 226 13 ASN H H 8.3692 0.00686 1 123 226 13 ASN HB2 H 2.7403 0.01 1 124 226 13 ASN HB3 H 2.7403 0.01 1 125 226 13 ASN HD21 H 6.8905 0.00192 2 126 226 13 ASN HD22 H 7.5964 0.0029 2 127 226 13 ASN C C 174.4505 0.01069 1 128 226 13 ASN CA C 53.3424 0.03158 1 129 226 13 ASN CB C 39.0249 0.06325 1 130 226 13 ASN N N 120.196 0.01934 1 131 226 13 ASN ND2 N 112.5884 0.22762 1 132 227 14 ILE H H 7.8755 0.00293 1 133 227 14 ILE HA H 4.1681 0.01 1 134 227 14 ILE HB H 1.7873 0.01 1 135 227 14 ILE C C 174.9219 0.00588 1 136 227 14 ILE CA C 60.9989 0.04803 1 137 227 14 ILE CB C 39.3305 0.06042 1 138 227 14 ILE CD1 C 13.2382 0.01 1 139 227 14 ILE CG1 C 27.1654 0.01 1 140 227 14 ILE CG2 C 17.7577 0.01 1 141 227 14 ILE N N 119.9762 0.00967 1 142 228 15 ASP H H 8.3016 0.0042 1 143 228 15 ASP HA H 4.6761 0.02253 1 144 228 15 ASP HB2 H 2.6757 0.000783 2 145 228 15 ASP HB3 H 2.5687 0.01 2 146 228 15 ASP C C 174.9307 0.01306 1 147 228 15 ASP CA C 54.6839 0.02456 1 148 228 15 ASP CB C 41.6952 0.02942 1 149 228 15 ASP N N 124.3028 0.03193 1 150 229 16 MET H H 8.0228 0.00534 1 151 229 16 MET HA H 4.8907 0.01 1 152 229 16 MET HB2 H 2.0236 0.01 1 153 229 16 MET HB3 H 2.0236 0.01 1 154 229 16 MET HE H 1.7325 0.01 1 155 229 16 MET HG2 H 2.4388 0.01 1 156 229 16 MET HG3 H 2.4388 0.01 1 157 229 16 MET C C 172.2099 0.1 1 158 229 16 MET CA C 52.3859 0.3 1 159 229 16 MET CB C 33.2079 0.3 1 160 229 16 MET N N 122.2789 0.03692 1 161 230 17 PRO HA H 4.4316 0.000537 1 162 230 17 PRO HB2 H 2.2923 0.01 2 163 230 17 PRO HB3 H 1.8516 0.01 2 164 230 17 PRO HD2 H 3.8675 0.01 2 165 230 17 PRO HD3 H 3.7523 0.01 2 166 230 17 PRO HG2 H 2.0523 0.01 2 167 230 17 PRO HG3 H 2.0324 0.01 2 168 230 17 PRO C C 176.6829 0.0045 1 169 230 17 PRO CA C 62.6712 0.04459 1 170 230 17 PRO CB C 32.5089 0.06457 1 171 230 17 PRO CD C 50.7272 0.15784 1 172 230 17 PRO CG C 27.3241 0.02371 1 173 231 18 HIS H H 8.0231 0.00539 1 174 231 18 HIS HA H 4.734 0.00695 1 175 231 18 HIS HB2 H 2.3737 0.00345 2 176 231 18 HIS HB3 H 2.3342 0.000617 2 177 231 18 HIS HD2 H 7.4545 0.00202 1 178 231 18 HIS HE1 H 7.4384 0.01158 1 179 231 18 HIS C C 175.3503 0.02193 1 180 231 18 HIS CA C 55.7952 0.04528 1 181 231 18 HIS CB C 31.945 0.03434 1 182 231 18 HIS CD2 C 120.8248 0.02662 1 183 231 18 HIS CE1 C 139.3008 0.00783 1 184 231 18 HIS N N 117.4461 0.02759 1 185 232 19 ARG H H 8.8966 0.00332 1 186 232 19 ARG HA H 4.6485 0.00524 1 187 232 19 ARG HB2 H 1.7853 0.01 2 188 232 19 ARG HB3 H 1.7754 0.01911 2 189 232 19 ARG HD2 H 3.2361 0.00153 2 190 232 19 ARG HD3 H 3.2321 0.01 2 191 232 19 ARG HG2 H 1.7051 0.00242 2 192 232 19 ARG HG3 H 1.5586 0.015 2 193 232 19 ARG C C 175.4882 0.02841 1 194 232 19 ARG CA C 55.2232 0.12936 1 195 232 19 ARG CB C 31.3126 0.12086 1 196 232 19 ARG CD C 44.0811 0.02294 1 197 232 19 ARG CG C 27.216 0.05105 1 198 232 19 ARG N N 127.1139 0.0298 1 199 233 20 PHE H H 8.2704 0.00529 1 200 233 20 PHE HA H 4.5333 0.0246 1 201 233 20 PHE HB2 H 2.8725 0.00715 2 202 233 20 PHE HB3 H 2.8139 0.01 2 203 233 20 PHE C C 176.7648 0.00428 1 204 233 20 PHE CA C 60.4897 0.03594 1 205 233 20 PHE CB C 40.5859 0.03063 1 206 233 20 PHE N N 121.1421 0.02408 1 207 234 21 LYS H H 8.5135 0.00405 1 208 234 21 LYS HA H 4.8155 0.000560 1 209 234 21 LYS HB2 H 2.0066 0.01628 2 210 234 21 LYS HB3 H 1.9613 0.01 2 211 234 21 LYS HD2 H 1.7991 0.01 2 212 234 21 LYS HD3 H 1.7953 0.01 2 213 234 21 LYS HE2 H 3.0141 0.00391 2 214 234 21 LYS HE3 H 3.0009 0.01 2 215 234 21 LYS HG2 H 1.6227 0.000883 2 216 234 21 LYS HG3 H 1.6156 0.0023 2 217 234 21 LYS C C 175.3104 0.01092 1 218 234 21 LYS CA C 54.7343 0.05037 1 219 234 21 LYS CB C 36.3949 0.03823 1 220 234 21 LYS CD C 29.1821 0.05865 1 221 234 21 LYS CE C 42.1812 0.01 1 222 234 21 LYS CG C 24.6385 0.16039 1 223 234 21 LYS N N 122.8361 0.02721 1 224 235 22 VAL H H 8.7101 0.00414 1 225 235 22 VAL HA H 4.2698 0.00247 1 226 235 22 VAL HB H 2.0839 0.00369 1 227 235 22 VAL HG1 H 1.044 0.00479 2 228 235 22 VAL HG2 H 1.1835 0.000633 2 229 235 22 VAL C C 174.2645 0.00385 1 230 235 22 VAL CA C 64.5176 0.10336 1 231 235 22 VAL CB C 31.4704 0.08235 1 232 235 22 VAL CG1 C 20.9899 0.00747 2 233 235 22 VAL CG2 C 22.436 0.02546 2 234 235 22 VAL N N 125.0812 0.07159 1 235 236 23 TYR H H 8.778 0.00396 1 236 236 23 TYR HA H 4.4658 0.00796 1 237 236 23 TYR HB2 H 2.6674 0.01 2 238 236 23 TYR HB3 H 2.5832 0.00924 2 239 236 23 TYR HD1 H 5.9219 0.00153 1 240 236 23 TYR HD2 H 5.9219 0.00153 1 241 236 23 TYR HE1 H 6.5524 0.00248 1 242 236 23 TYR HE2 H 6.5524 0.00248 1 243 236 23 TYR C C 171.4835 0.1 1 244 236 23 TYR CA C 57.7459 0.05102 1 245 236 23 TYR CB C 43.2637 0.03417 1 246 236 23 TYR CD1 C 133.7992 0.01 1 247 236 23 TYR CD2 C 133.7992 0.01 1 248 236 23 TYR CE1 C 118.0467 0.01 1 249 236 23 TYR CE2 C 118.0467 0.01 1 250 236 23 TYR N N 131.7408 0.01983 1 251 237 24 ASN HA H 5.0875 0.00176 1 252 237 24 ASN HB2 H 2.7122 0.01 2 253 237 24 ASN HB3 H 2.4697 0.01 2 254 237 24 ASN HD21 H 6.8194 0.00214 2 255 237 24 ASN HD22 H 7.4888 0.00129 2 256 237 24 ASN CA C 50.9657 0.0677 1 257 237 24 ASN CB C 38.6832 0.03439 1 258 237 24 ASN ND2 N 113.6355 0.2504 1 259 239 26 MET HA H 4.709 0.000314 1 260 239 26 MET HB2 H 2.3176 0.00121 2 261 239 26 MET HB3 H 2.0565 0.00305 2 262 239 26 MET HG2 H 2.7349 0.00686 2 263 239 26 MET HG3 H 2.5355 0.00898 2 264 239 26 MET C C 175.3884 0.01241 1 265 239 26 MET CA C 55.0249 0.10225 1 266 239 26 MET CB C 32.7176 0.08572 1 267 239 26 MET CG C 32.2269 0.02337 1 268 240 27 SER H H 7.808 0.00583 1 269 240 27 SER HA H 4.8473 0.00756 1 270 240 27 SER HB2 H 3.8208 0.01 2 271 240 27 SER HB3 H 3.764 0.01 2 272 240 27 SER C C 171.584 0.1 1 273 240 27 SER CA C 56.1273 0.03019 1 274 240 27 SER CB C 63.7166 0.03 1 275 240 27 SER N N 114.8364 0.02352 1 276 242 29 THR HA H 4.2869 0.00235 1 277 242 29 THR HB H 3.1907 0.00695 1 278 242 29 THR HG2 H 0.9068 0.00724 1 279 242 29 THR C C 170.8259 0.0000864 1 280 242 29 THR CA C 62.198 0.08869 1 281 242 29 THR CB C 72.2926 0.05971 1 282 242 29 THR CG2 C 20.2592 0.02356 1 283 243 30 PHE H H 8.7679 0.00313 1 284 243 30 PHE HA H 4.2168 0.00967 1 285 243 30 PHE HB2 H 2.7583 0.0097 2 286 243 30 PHE HB3 H 2.5675 0.000550 2 287 243 30 PHE HD1 H 7.0949 0.0000898 1 288 243 30 PHE HD2 H 7.0949 0.0000898 1 289 243 30 PHE HE1 H 7.2817 0.01 1 290 243 30 PHE HE2 H 7.2817 0.01 1 291 243 30 PHE C C 174.4132 0.01688 1 292 243 30 PHE CA C 57.6692 0.12649 1 293 243 30 PHE CB C 40.0998 0.0306 1 294 243 30 PHE CD1 C 131.62 0.01 1 295 243 30 PHE CD2 C 131.62 0.01 1 296 243 30 PHE N N 124.9814 0.01877 1 297 244 31 CYS H H 8.3897 0.00428 1 298 244 31 CYS HA H 3.9363 0.01156 1 299 244 31 CYS HB2 H 3.4101 0.01 2 300 244 31 CYS HB3 H 3.4056 0.01 2 301 244 31 CYS C C 177.7158 0.0023 1 302 244 31 CYS CA C 58.6143 0.05076 1 303 244 31 CYS CB C 31.7727 0.04718 1 304 244 31 CYS N N 121.777 0.02302 1 305 245 32 ASP H H 9.7846 0.0036 1 306 245 32 ASP HA H 4.6324 0.00438 1 307 245 32 ASP HB2 H 2.9626 0.01 2 308 245 32 ASP HB3 H 2.8959 0.01 2 309 245 32 ASP C C 175.979 0.00475 1 310 245 32 ASP CA C 57.1863 0.06784 1 311 245 32 ASP CB C 42.3114 0.04808 1 312 245 32 ASP N N 130.271 0.01807 1 313 246 33 HIS H H 9.2612 0.00449 1 314 246 33 HIS HA H 4.7697 0.01 1 315 246 33 HIS HB2 H 3.1673 0.01664 2 316 246 33 HIS HB3 H 2.8204 0.01 2 317 246 33 HIS HD2 H 7.5188 0.00213 1 318 246 33 HIS HE1 H 7.554 0.000507 1 319 246 33 HIS C C 176.0084 0.01204 1 320 246 33 HIS CA C 59.4191 0.03238 1 321 246 33 HIS CB C 32.7754 0.02928 1 322 246 33 HIS CD2 C 118.0638 0.01 1 323 246 33 HIS CE1 C 138.1872 0.01486 1 324 246 33 HIS N N 120.2918 0.01393 1 325 247 34 CYS H H 8.6576 0.00351 1 326 247 34 CYS HA H 4.4537 0.00442 1 327 247 34 CYS HB2 H 3.822 0.01 2 328 247 34 CYS HB3 H 3.6455 0.01 2 329 247 34 CYS C C 177.2008 0.00683 1 330 247 34 CYS CA C 59.2001 0.02935 1 331 247 34 CYS CB C 32.1133 0.04803 1 332 247 34 CYS N N 116.9889 0.02986 1 333 248 35 GLY H H 7.9619 0.00482 1 334 248 35 GLY HA2 H 4.2686 0.00595 2 335 248 35 GLY HA3 H 3.9866 0.01029 2 336 248 35 GLY C C 174.0237 0.02172 1 337 248 35 GLY CA C 46.4716 0.02702 1 338 248 35 GLY N N 112.6804 0.01312 1 339 249 36 SER H H 8.5317 0.00387 1 340 249 36 SER HA H 5.104 0.00259 1 341 249 36 SER HB2 H 4.2135 0.01 2 342 249 36 SER HB3 H 4.2048 0.000375 2 343 249 36 SER C C 174.2479 0.00632 1 344 249 36 SER CA C 58.5343 0.08639 1 345 249 36 SER CB C 65.1203 0.02235 1 346 249 36 SER N N 116.9682 0.02939 1 347 250 37 LEU H H 8.7137 0.0037 1 348 250 37 LEU HA H 3.5816 0.01098 1 349 250 37 LEU HB2 H 1.3106 0.01 2 350 250 37 LEU HB3 H 1.2377 0.01 2 351 250 37 LEU HD1 H 0.348 0.02401 2 352 250 37 LEU HD2 H 0.4328 0.00818 2 353 250 37 LEU HG H 1.1716 0.000698 1 354 250 37 LEU C C 178.2934 0.1 1 355 250 37 LEU CA C 56.4565 0.0334 1 356 250 37 LEU CB C 43.249 0.03432 1 357 250 37 LEU CD1 C 24.1122 0.01 2 358 250 37 LEU CD2 C 24.0325 0.01 2 359 250 37 LEU CG C 26.7375 0.00533 1 360 250 37 LEU N N 123.6088 0.01506 1 361 252 39 TRP HD1 H 7.3577 0.00142 1 362 252 39 TRP HE1 H 10.2869 0.00423 1 363 252 39 TRP HH2 H 7.2018 0.00293 1 364 252 39 TRP HZ2 H 7.5511 0.000133 1 365 252 39 TRP HZ3 H 7.0789 0.01 1 366 252 39 TRP CB C 31.0713 0.3 1 367 252 39 TRP CD1 C 127.5212 0.00448 1 368 252 39 TRP CH2 C 124.6684 0.01997 1 369 252 39 TRP CZ2 C 114.7813 0.05095 1 370 252 39 TRP CZ3 C 122.3438 0.1 1 371 252 39 TRP NE1 N 130.3376 0.00913 1 372 254 41 LEU HA H 4.3871 0.0014 1 373 254 41 LEU HB2 H 1.7086 0.01 2 374 254 41 LEU HB3 H 0.8856 0.01 2 375 254 41 LEU HD1 H 0.8874 0.00216 2 376 254 41 LEU HD2 H 0.95 0.00107 2 377 254 41 LEU HG H 1.6924 0.00407 1 378 254 41 LEU C C 177.6271 0.01591 1 379 254 41 LEU CA C 56.8317 0.05796 1 380 254 41 LEU CB C 43.8203 0.05268 1 381 254 41 LEU CD1 C 23.0279 0.3 2 382 254 41 LEU CD2 C 23.7585 0.3 2 383 254 41 LEU CG C 27.2584 0.03761 1 384 255 42 VAL H H 7.4014 0.00497 1 385 255 42 VAL HA H 4.4364 0.00367 1 386 255 42 VAL HB H 2.1979 0.0077 1 387 255 42 VAL HG1 H 0.8469 0.000710 2 388 255 42 VAL HG2 H 0.9194 0.00363 2 389 255 42 VAL C C 174.1294 0.1 1 390 255 42 VAL CA C 59.6885 0.05746 1 391 255 42 VAL CB C 35.9357 0.15442 1 392 255 42 VAL CG1 C 18.4279 0.3 2 393 255 42 VAL CG2 C 22.2465 0.0243 2 394 255 42 VAL N N 110.8095 0.0253 1 395 258 45 GLY HA2 H 4.0464 0.00904 2 396 258 45 GLY HA3 H 3.7771 0.00314 2 397 258 45 GLY C C 169.6239 0.1 1 398 258 45 GLY CA C 45.266 0.13332 1 399 259 46 LEU H H 9.0499 0.00305 1 400 259 46 LEU HA H 5.0788 0.00523 1 401 259 46 LEU HB2 H 1.1344 0.00177 2 402 259 46 LEU HB3 H 1.1235 0.00154 2 403 259 46 LEU HD1 H 0.508 0.00689 2 404 259 46 LEU HD2 H 0.6903 0.01 2 405 259 46 LEU HG H 1.1415 0.00645 1 406 259 46 LEU C C 173.2505 0.01085 1 407 259 46 LEU CA C 53.221 0.08603 1 408 259 46 LEU CB C 44.7419 0.01439 1 409 259 46 LEU CD1 C 26.6979 0.3 2 410 259 46 LEU CD2 C 24.7435 0.05455 2 411 259 46 LEU CG C 27.1215 0.09298 1 412 259 46 LEU N N 119.4642 0.02019 1 413 260 47 LYS H H 8.9056 0.00575 1 414 260 47 LYS HA H 5.7642 0.00755 1 415 260 47 LYS HB2 H 1.4205 0.01 2 416 260 47 LYS HB3 H 1.4092 0.01 2 417 260 47 LYS HD2 H 1.2205 0.00336 2 418 260 47 LYS HD3 H 0.7039 0.00398 2 419 260 47 LYS HE2 H 2.3441 0.01 2 420 260 47 LYS HE3 H 2.0859 0.01 2 421 260 47 LYS HG2 H 1.0936 0.01 2 422 260 47 LYS HG3 H 0.851 0.01 2 423 260 47 LYS C C 178.4583 0.00654 1 424 260 47 LYS CA C 53.3799 0.04901 1 425 260 47 LYS CB C 35.8192 0.05446 1 426 260 47 LYS CD C 28.6731 0.09346 1 427 260 47 LYS CE C 39.8337 0.05215 1 428 260 47 LYS CG C 22.8143 0.03154 1 429 260 47 LYS N N 120.9838 0.01874 1 430 261 48 CYS H H 9.4949 0.00355 1 431 261 48 CYS HA H 4.2781 0.00902 1 432 261 48 CYS HB2 H 3.044 0.00689 2 433 261 48 CYS HB3 H 2.0469 0.00871 2 434 261 48 CYS C C 177.4225 0.00244 1 435 261 48 CYS CA C 59.0175 0.13255 1 436 261 48 CYS CB C 29.4056 0.09355 1 437 261 48 CYS N N 131.945 0.02103 1 438 262 49 GLU H H 8.8815 0.00481 1 439 262 49 GLU HA H 4.0412 0.01055 1 440 262 49 GLU HB2 H 2.0999 0.00132 2 441 262 49 GLU HB3 H 2.0359 0.0021 2 442 262 49 GLU HG2 H 2.4518 0.000214 2 443 262 49 GLU HG3 H 2.3478 0.000138 2 444 262 49 GLU C C 175.7338 0.00928 1 445 262 49 GLU CA C 59.1658 0.07418 1 446 262 49 GLU CB C 31.6321 0.04119 1 447 262 49 GLU CG C 37.2956 0.0125 1 448 262 49 GLU N N 131.7505 0.00596 1 449 263 50 ASP H H 8.6767 0.00557 1 450 263 50 ASP HA H 4.8447 0.00205 1 451 263 50 ASP HB2 H 2.5931 0 2 452 263 50 ASP HB3 H 2.4768 0.00667 2 453 263 50 ASP C C 176.6855 0.01179 1 454 263 50 ASP CA C 56.5875 0.13736 1 455 263 50 ASP CB C 43.3685 0.01324 1 456 263 50 ASP N N 118.8916 0.04414 1 457 264 51 CYS H H 8.2383 0.00476 1 458 264 51 CYS HA H 5.0338 0.00377 1 459 264 51 CYS HB2 H 3.3618 0.00193 2 460 264 51 CYS HB3 H 2.99 0.00109 2 461 264 51 CYS C C 177.122 0.00877 1 462 264 51 CYS CA C 58.6247 0.05186 1 463 264 51 CYS CB C 32.7411 0.03039 1 464 264 51 CYS N N 118.2122 0.01539 1 465 265 52 GLY H H 7.8316 0.00783 1 466 265 52 GLY HA2 H 4.1608 0.00207 2 467 265 52 GLY HA3 H 3.6655 0.00439 2 468 265 52 GLY C C 173.4411 0.04893 1 469 265 52 GLY CA C 46.3398 0.06362 1 470 265 52 GLY N N 112.4712 0.02712 1 471 266 53 MET H H 8.3332 0.00303 1 472 266 53 MET HA H 4.2345 0.000719 1 473 266 53 MET HB2 H 2.4346 0.01555 2 474 266 53 MET HB3 H 1.5365 0.000346 2 475 266 53 MET HE H 0.8835 0.00386 1 476 266 53 MET HG2 H 2.8177 0.01 2 477 266 53 MET HG3 H 2.4848 0.01 2 478 266 53 MET C C 173.9213 0.00863 1 479 266 53 MET CA C 57.9462 0.03835 1 480 266 53 MET CB C 34.0534 0.05564 1 481 266 53 MET CE C 17.632 0.01 1 482 266 53 MET CG C 33.0924 0.08722 1 483 266 53 MET N N 122.8635 0.02727 1 484 267 54 ASN H H 9.344 0.00219 1 485 267 54 ASN HA H 5.931 0.00357 1 486 267 54 ASN HB2 H 2.8143 0.00414 2 487 267 54 ASN HB3 H 2.104 0.000613 2 488 267 54 ASN HD21 H 7.2257 0.00326 2 489 267 54 ASN HD22 H 8.7026 0.00576 2 490 267 54 ASN C C 175.2181 0.01045 1 491 267 54 ASN CA C 51.9999 0.05975 1 492 267 54 ASN CB C 41.2183 0.08324 1 493 267 54 ASN N N 124.2685 0.01362 1 494 267 54 ASN ND2 N 120.6972 0.23059 1 495 268 55 VAL H H 9.5323 0.00509 1 496 268 55 VAL HA H 6.1237 0.00796 1 497 268 55 VAL HB H 1.972 0.00224 1 498 268 55 VAL HG1 H 0.0363 0.0027 2 499 268 55 VAL HG2 H 0.8035 0.00334 2 500 268 55 VAL C C 175.7915 0.00333 1 501 268 55 VAL CA C 57.8714 0.08847 1 502 268 55 VAL CB C 37.5238 0.11 1 503 268 55 VAL CG1 C 18.885 0.02312 2 504 268 55 VAL CG2 C 22.9409 0.02316 2 505 268 55 VAL N N 113.7551 0.01208 1 506 269 56 HIS H H 8.1224 0.00361 1 507 269 56 HIS HA H 4.7254 0.00413 1 508 269 56 HIS HB2 H 3.3869 0.01218 2 509 269 56 HIS HB3 H 3.0804 0.00644 2 510 269 56 HIS HD2 H 7.6567 0.00235 1 511 269 56 HIS HE1 H 7.6712 0 1 512 269 56 HIS C C 177.8203 0.00402 1 513 269 56 HIS CA C 59.1958 0.04094 1 514 269 56 HIS CB C 31.9115 0.21605 1 515 269 56 HIS CD2 C 119.4993 0.0137 1 516 269 56 HIS CE1 C 139.6434 0.00314 1 517 269 56 HIS N N 119.1169 0.06276 1 518 270 57 HIS H H 9.1477 0.00359 1 519 270 57 HIS HA H 4.0556 0.01 1 520 270 57 HIS HB2 H 3.1558 0.01 2 521 270 57 HIS HB3 H 3.1525 0.01 2 522 270 57 HIS HD2 H 7.2649 0.0011 1 523 270 57 HIS C C 180.0862 0.1 1 524 270 57 HIS CA C 61.4306 0.3 1 525 270 57 HIS CB C 30.3641 0.01742 1 526 270 57 HIS CD2 C 118.9831 0.000119 1 527 270 57 HIS N N 122.3693 0.03288 1 528 271 58 LYS HA H 4.3308 0.00109 1 529 271 58 LYS HB2 H 1.9878 0.01 2 530 271 58 LYS HB3 H 1.9639 0.01 2 531 271 58 LYS HD2 H 1.7157 0.01 2 532 271 58 LYS HD3 H 1.698 0.01 2 533 271 58 LYS HE2 H 2.8879 0.00255 2 534 271 58 LYS HE3 H 2.7774 0.00562 2 535 271 58 LYS HG2 H 1.6402 0.01 2 536 271 58 LYS HG3 H 1.5501 0.01 2 537 271 58 LYS C C 177.3058 0.00393 1 538 271 58 LYS CA C 58.3021 0.05303 1 539 271 58 LYS CB C 31.7769 0.0811 1 540 271 58 LYS CD C 29.2122 0.10857 1 541 271 58 LYS CE C 41.9428 0.12408 1 542 271 58 LYS CG C 25.3771 0.01587 1 543 272 59 CYS H H 7.162 0.00637 1 544 272 59 CYS HA H 4.0808 0.00384 1 545 272 59 CYS HB2 H 3.0388 0.01 2 546 272 59 CYS HB3 H 2.9079 0.00324 2 547 272 59 CYS C C 175.8513 0.00789 1 548 272 59 CYS CA C 61.7034 0.01211 1 549 272 59 CYS CB C 30.6225 0.06109 1 550 272 59 CYS N N 118.0139 0.01652 1 551 273 60 ARG H H 7.0125 0.00426 1 552 273 60 ARG HA H 3.3 0.007 1 553 273 60 ARG HB2 H 1.6501 0.01 2 554 273 60 ARG HB3 H 1.5454 0.01 2 555 273 60 ARG HD2 H 3.1368 0.01282 2 556 273 60 ARG HD3 H 2.9136 0.00849 2 557 273 60 ARG HG2 H 1.4175 0.01 2 558 273 60 ARG HG3 H 1.1642 0.01 2 559 273 60 ARG C C 177.6511 0.00418 1 560 273 60 ARG CA C 60.5315 0.04557 1 561 273 60 ARG CB C 29.7709 0.14974 1 562 273 60 ARG CD C 43.0198 0.04249 1 563 273 60 ARG CG C 26.4481 0.07042 1 564 273 60 ARG N N 119.953 0.02202 1 565 274 61 GLU H H 8.4093 0.01004 1 566 274 61 GLU HA H 4.1948 0.00601 1 567 274 61 GLU HB2 H 2.0333 0.000895 2 568 274 61 GLU HB3 H 2.0224 0.01 2 569 274 61 GLU HG2 H 2.2864 0.01 2 570 274 61 GLU HG3 H 2.2756 0.01 2 571 274 61 GLU C C 176.4263 0.01125 1 572 274 61 GLU CA C 57.7479 0.0222 1 573 274 61 GLU CB C 29.3405 0.0484 1 574 274 61 GLU CG C 36.3945 0.3 1 575 274 61 GLU N N 114.3742 0.02896 1 576 275 62 LYS H H 7.4521 0.00248 1 577 275 62 LYS HA H 4.2047 0.00739 1 578 275 62 LYS HB2 H 1.784 0.01 2 579 275 62 LYS HB3 H 1.2061 0.00643 2 580 275 62 LYS HD2 H 1.704 0.01 2 581 275 62 LYS HD3 H 1.6759 0.01 2 582 275 62 LYS HE2 H 3.0765 0.00585 2 583 275 62 LYS HE3 H 3.0526 0.01 2 584 275 62 LYS HG2 H 1.3224 0.000493 2 585 275 62 LYS HG3 H 1.3139 0.000788 2 586 275 62 LYS C C 176.2069 0.00745 1 587 275 62 LYS CA C 55.3085 0.03755 1 588 275 62 LYS CB C 32.3567 0.04248 1 589 275 62 LYS CD C 28.9793 0.02064 1 590 275 62 LYS CE C 42.2089 0.00151 1 591 275 62 LYS CG C 25.0471 0.05719 1 592 275 62 LYS N N 116.5604 0.01249 1 593 276 63 VAL H H 6.8084 0.00292 1 594 276 63 VAL HA H 3.9211 0.00734 1 595 276 63 VAL HB H 2.2627 0.00171 1 596 276 63 VAL HG1 H 1.0352 0.01 2 597 276 63 VAL HG2 H 1.1985 0.01 2 598 276 63 VAL C C 176.0111 0.01601 1 599 276 63 VAL CA C 62.5044 0.05378 1 600 276 63 VAL CB C 32.5585 0.1252 1 601 276 63 VAL CG1 C 21.6939 0.08126 2 602 276 63 VAL CG2 C 22.4036 0.01 2 603 276 63 VAL N N 116.8677 0.06023 1 604 277 64 ALA H H 8.8342 0.00337 1 605 277 64 ALA HA H 4.4507 0.00115 1 606 277 64 ALA HB H 1.4962 0.00161 1 607 277 64 ALA C C 177.7467 0.00498 1 608 277 64 ALA CA C 51.9788 0.00267 1 609 277 64 ALA CB C 19.7856 0.05496 1 610 277 64 ALA N N 129.1773 0.04088 1 611 278 65 ASN H H 8.5551 0.00574 1 612 278 65 ASN HA H 4.7967 0.00398 1 613 278 65 ASN HB2 H 2.9281 0.01 2 614 278 65 ASN HB3 H 2.5009 0.01 2 615 278 65 ASN HD21 H 7.0141 0.00554 2 616 278 65 ASN HD22 H 8.1075 0.0097 2 617 278 65 ASN C C 174.9533 0.01867 1 618 278 65 ASN CA C 52.2263 0.10919 1 619 278 65 ASN CB C 37.2005 0.07305 1 620 278 65 ASN N N 120.0755 0.03317 1 621 278 65 ASN ND2 N 113.9193 0.22711 1 622 279 66 LEU H H 7.5145 0.01026 1 623 279 66 LEU HA H 4.4638 0.00224 1 624 279 66 LEU HB2 H 1.5973 0.01 2 625 279 66 LEU HB3 H 1.5943 0.00371 2 626 279 66 LEU HD1 H 0.8362 0.01 2 627 279 66 LEU HD2 H 0.8633 0.02472 2 628 279 66 LEU HG H 1.4117 0.00302 1 629 279 66 LEU C C 175.6123 0.01613 1 630 279 66 LEU CA C 52.997 0.09811 1 631 279 66 LEU CB C 42.5812 0.04512 1 632 279 66 LEU CD1 C 23.4891 0.0167 1 633 279 66 LEU CD2 C 23.4891 0.0167 1 634 279 66 LEU CG C 25.8877 0.02998 1 635 279 66 LEU N N 124.0195 0.01932 1 636 280 67 CYS H H 8.2917 0.00416 1 637 280 67 CYS HA H 3.5447 0.0026 1 638 280 67 CYS HB2 H 2.2307 0.00663 2 639 280 67 CYS HB3 H 1.2834 0.00174 2 640 280 67 CYS C C 176.1806 0.01579 1 641 280 67 CYS CA C 62.5429 0.06154 1 642 280 67 CYS CB C 28.4535 0.04941 1 643 280 67 CYS N N 125.7017 0.01761 1 644 281 68 GLY H H 8.3603 0.00539 1 645 281 68 GLY HA2 H 4.1279 0.01 2 646 281 68 GLY HA3 H 3.7983 0.01 2 647 281 68 GLY C C 174.8072 0.01788 1 648 281 68 GLY CA C 45.7594 0.02841 1 649 281 68 GLY N N 115.7541 0.01253 1 650 282 69 ILE H H 7.7672 0.00489 1 651 282 69 ILE HA H 4.144 0.01 1 652 282 69 ILE HB H 1.8534 0.01 1 653 282 69 ILE C C 175.7952 0.01083 1 654 282 69 ILE CA C 61.0879 0.06296 1 655 282 69 ILE CB C 38.2167 0.0259 1 656 282 69 ILE CD1 C 12.7993 0.3 1 657 282 69 ILE CG1 C 27.3856 0.3 1 658 282 69 ILE CG2 C 17.5782 0.3 1 659 282 69 ILE N N 119.8011 0.03658 1 660 283 70 ASN H H 8.5153 0.00596 1 661 283 70 ASN HB2 H 2.7862 0.01 1 662 283 70 ASN HB3 H 2.7862 0.01 1 663 283 70 ASN HD21 H 6.9884 0.00231 2 664 283 70 ASN HD22 H 7.6413 0.00225 2 665 283 70 ASN C C 175.0694 0.00154 1 666 283 70 ASN CA C 53.5209 0.04494 1 667 283 70 ASN CB C 38.7966 0.03266 1 668 283 70 ASN N N 121.8003 0.04085 1 669 283 70 ASN ND2 N 112.6893 0.22245 1 670 284 71 GLN H H 8.2251 0.0019 1 671 284 71 GLN HA H 4.3604 0.01 1 672 284 71 GLN HB2 H 1.9735 0.01 1 673 284 71 GLN HB3 H 1.9735 0.01 1 674 284 71 GLN HE21 H 6.8825 0.00196 2 675 284 71 GLN HE22 H 7.5553 0.00293 2 676 284 71 GLN HG2 H 2.1147 0.01 1 677 284 71 GLN HG3 H 2.1147 0.01 1 678 284 71 GLN C C 175.577 0.00537 1 679 284 71 GLN CA C 55.9333 0.02746 1 680 284 71 GLN CB C 29.9145 0.01158 1 681 284 71 GLN CG C 34.0177 0.04751 1 682 284 71 GLN N N 120.5452 0.00943 1 683 284 71 GLN NE2 N 112.062 0.1994 1 684 285 72 LYS H H 8.3833 0.00445 1 685 285 72 LYS HA H 4.361 0.01 1 686 285 72 LYS HB2 H 1.8013 0.01 1 687 285 72 LYS HB3 H 1.8013 0.01 1 688 285 72 LYS HG2 H 1.4598 0.01 1 689 285 72 LYS HG3 H 1.4598 0.01 1 690 285 72 LYS C C 176.0099 0.02499 1 691 285 72 LYS CA C 56.2851 0.03939 1 692 285 72 LYS CB C 33.2371 0.04588 1 693 285 72 LYS CD C 29.1884 0.3 1 694 285 72 LYS CE C 42.2904 0.3 1 695 285 72 LYS CG C 24.7016 0.3 1 696 285 72 LYS N N 122.708 0.02886 1 697 286 73 VAL H H 8.0699 0.00263 1 698 286 73 VAL HA H 4.449 0.01 1 699 286 73 VAL HB H 1.9816 0.01 1 700 286 73 VAL C C 176.0553 0.01472 1 701 286 73 VAL CA C 61.2677 0.04889 1 702 286 73 VAL CB C 33.7281 0.07931 1 703 286 73 VAL CG1 C 20.5896 0.3 1 704 286 73 VAL CG2 C 20.5896 0.3 1 705 286 73 VAL N N 119.8543 0.05921 1 706 287 74 ASP H H 8.5927 0.00379 1 707 287 74 ASP HA H 4.7174 0.000758 1 708 287 74 ASP HB2 H 2.9714 0.0014 2 709 287 74 ASP HB3 H 2.7072 0.00906 2 710 287 74 ASP C C 177.3531 0.01129 1 711 287 74 ASP CA C 53.5261 0.10597 1 712 287 74 ASP CB C 41.4892 0.04774 1 713 287 74 ASP N N 124.3365 0.02519 1 714 288 75 SER H H 8.4831 0.00531 1 715 288 75 SER C C 175.2402 0.01838 1 716 288 75 SER CA C 59.5482 0.03499 1 717 288 75 SER CB C 63.4031 0.01401 1 718 288 75 SER N N 116.191 0.04717 1 719 289 76 SER H H 8.4848 0.0047 1 720 289 76 SER HA H 4.5083 0.01 1 721 289 76 SER C C 175.0634 0.00738 1 722 289 76 SER CA C 59.1491 0.06896 1 723 289 76 SER CB C 64.0063 0.02404 1 724 289 76 SER N N 118.0199 0.00765 1 725 290 77 GLY H H 8.3242 0.00499 1 726 290 77 GLY HA2 H 4.0525 0.01 2 727 290 77 GLY HA3 H 3.7693 0.01 2 728 290 77 GLY C C 173.8371 0.0218 1 729 290 77 GLY CA C 45.3809 0.0213 1 730 290 77 GLY N N 110.5283 0.02149 1 731 291 78 ARG H H 8.0214 0.00426 1 732 291 78 ARG HA H 4.3512 0.01 1 733 291 78 ARG HB2 H 1.7791 0.01 1 734 291 78 ARG HB3 H 1.7791 0.01 1 735 291 78 ARG HG2 H 1.5553 0.01 1 736 291 78 ARG HG3 H 1.5553 0.01 1 737 291 78 ARG C C 175.9227 0.01112 1 738 291 78 ARG CA C 55.8403 0.01935 1 739 291 78 ARG CB C 31.0873 0.0612 1 740 291 78 ARG CD C 43.3718 0.3 1 741 291 78 ARG CG C 27.3685 0.3 1 742 291 78 ARG N N 121.0794 0.01202 1 743 292 79 ILE H H 8.31 0.00432 1 744 292 79 ILE HA H 4.2371 0.01391 1 745 292 79 ILE HB H 1.8133 0.00858 1 746 292 79 ILE HD1 H -0.1355 0.01 1 747 292 79 ILE HG12 H 1.3233 0.01 1 748 292 79 ILE HG13 H 1.3233 0.01 1 749 292 79 ILE HG2 H 0.8552 0.00242 1 750 292 79 ILE C C 176.3926 0.00349 1 751 292 79 ILE CA C 61.3088 0.10403 1 752 292 79 ILE CB C 38.4428 0.10196 1 753 292 79 ILE CD1 C 12.5478 0.02259 1 754 292 79 ILE CG1 C 27.734 0.3 1 755 292 79 ILE CG2 C 17.5972 0.3 1 756 292 79 ILE N N 123.1641 0.03461 1 757 293 80 VAL H H 8.3927 0.00407 1 758 293 80 VAL HA H 4.2452 0.00304 1 759 293 80 VAL HB H 2.0563 0.00173 1 760 293 80 VAL HG1 H 0.9268 0.000791 2 761 293 80 VAL HG2 H 0.9537 0.00647 2 762 293 80 VAL C C 176.0823 0.07927 1 763 293 80 VAL CA C 62.1723 0.08073 1 764 293 80 VAL CB C 33.0252 0.08588 1 765 293 80 VAL CG1 C 20.887 0.3 1 766 293 80 VAL CG2 C 20.887 0.3 1 767 293 80 VAL N N 126.3066 0.02764 1 768 294 81 THR H H 8.3002 0.00466 1 769 294 81 THR HA H 4.4376 0.01 1 770 294 81 THR HG2 H 1.3427 0.01 1 771 294 81 THR C C 173.5452 0.00599 1 772 294 81 THR CA C 61.3847 0.06424 1 773 294 81 THR CB C 70.0354 0.03206 1 774 294 81 THR CG2 C 21.0524 0.20598 1 775 294 81 THR N N 118.025 0.01354 1 776 295 82 ASP H H 7.9479 0.0039 1 777 295 82 ASP HA H 4.411 0.00332 1 778 295 82 ASP HB2 H 2.673 0.01 2 779 295 82 ASP HB3 H 2.6032 0.02411 2 780 295 82 ASP C C 180.8336 0.1 1 781 295 82 ASP CA C 56.0321 0.01643 1 782 295 82 ASP CB C 42.333 0.02685 1 783 295 82 ASP N N 128.093 0.0163 1 stop_ save_