data_16361 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the p62 PB1 domain ; _BMRB_accession_number 16361 _BMRB_flat_file_name bmr16361.str _Entry_type original _Submission_date 2009-06-22 _Accession_date 2009-06-22 _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 Yokochi Masashi . . 2 Inagaki Fuyuhiko . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 584 "13C chemical shifts" 352 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-03 update BMRB 'edit assembly name' 2010-01-21 update BMRB 'complete entry citation' 2009-06-26 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The NMR structure of the p62 PB1 domain, a key protein in autophagy and NF-kappaB signaling pathway.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19728111 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Saio Tomohide . . 2 Yokochi Masashi . . 3 Inagaki Fuyuhiko . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 45 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 335 _Page_last 341 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'p62 PB1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label p62_PB1 $p62_PB1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_p62_PB1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common p62_PB1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 100 _Mol_residue_sequence ; HMSLTVKAYLLGKEEAAREI RRFSFCFSPEPEAEAAAGPG PCERLLSRVAVLFPALRPGG FQAHYRAERGDLVAFSSDEE LTMAMSYVKDDIFRIYIKEK ; loop_ _Residue_seq_code _Residue_label 1 HIS 2 MET 3 SER 4 LEU 5 THR 6 VAL 7 LYS 8 ALA 9 TYR 10 LEU 11 LEU 12 GLY 13 LYS 14 GLU 15 GLU 16 ALA 17 ALA 18 ARG 19 GLU 20 ILE 21 ARG 22 ARG 23 PHE 24 SER 25 PHE 26 CYS 27 PHE 28 SER 29 PRO 30 GLU 31 PRO 32 GLU 33 ALA 34 GLU 35 ALA 36 ALA 37 ALA 38 GLY 39 PRO 40 GLY 41 PRO 42 CYS 43 GLU 44 ARG 45 LEU 46 LEU 47 SER 48 ARG 49 VAL 50 ALA 51 VAL 52 LEU 53 PHE 54 PRO 55 ALA 56 LEU 57 ARG 58 PRO 59 GLY 60 GLY 61 PHE 62 GLN 63 ALA 64 HIS 65 TYR 66 ARG 67 ALA 68 GLU 69 ARG 70 GLY 71 ASP 72 LEU 73 VAL 74 ALA 75 PHE 76 SER 77 SER 78 ASP 79 GLU 80 GLU 81 LEU 82 THR 83 MET 84 ALA 85 MET 86 SER 87 TYR 88 VAL 89 LYS 90 ASP 91 ASP 92 ILE 93 PHE 94 ARG 95 ILE 96 TYR 97 ILE 98 LYS 99 GLU 100 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16736 entity_1 101.00 117 98.02 98.02 1.46e-61 PDB 2KKC "Nmr Structure Of The P62 Pb1 Domain" 100.00 102 100.00 100.00 1.44e-64 PDB 2KTR "Nmr Structure Of P62 Pb1 Dimer Determined Based On Pcs" 101.00 117 98.02 98.02 1.46e-61 EMBL CAA69642 "PKC-zeta-interacting protein (ZIP) [Rattus norvegicus]" 98.00 439 97.96 97.96 6.39e-58 GB AAH61575 "Sequestosome 1 [Rattus norvegicus]" 98.00 439 97.96 97.96 6.39e-58 GB AAO15463 "protein kinase C-zeta-interacting protein [Rattus norvegicus]" 98.00 234 97.96 97.96 8.35e-59 GB EDM04255 "sequestosome 1, isoform CRA_a [Rattus norvegicus]" 98.00 350 97.96 97.96 1.65e-58 GB EDM04256 "sequestosome 1, isoform CRA_b [Rattus norvegicus]" 98.00 393 97.96 97.96 2.89e-58 GB EDM04258 "sequestosome 1, isoform CRA_d [Rattus norvegicus]" 98.00 234 97.96 97.96 8.35e-59 REF NP_787037 "sequestosome-1 isoform 1 [Rattus norvegicus]" 98.00 439 97.96 97.96 6.39e-58 REF NP_853528 "sequestosome-1 isoform 2 [Rattus norvegicus]" 98.00 234 97.96 97.96 8.35e-59 REF XP_006246275 "PREDICTED: sequestosome-1 isoform X1 [Rattus norvegicus]" 98.00 412 97.96 97.96 6.84e-58 REF XP_006246276 "PREDICTED: sequestosome-1 isoform X2 [Rattus norvegicus]" 98.00 401 97.96 97.96 3.87e-58 REF XP_006246277 "PREDICTED: sequestosome-1 isoform X3 [Rattus norvegicus]" 98.00 374 97.96 97.96 3.21e-58 SP O08623 "RecName: Full=Sequestosome-1; AltName: Full=Protein kinase C-zeta-interacting protein; Short=PKC-zeta-interacting protein; AltN" 98.00 439 97.96 97.96 6.39e-58 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $p62_PB1 '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 $p62_PB1 'recombinant technology' . Escherichia coli BL21 pGSPS 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 $p62_PB1 1 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' MES 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_OLIVIA _Saveframe_category software _Name Olivia _Version 1.15.2 loop_ _Vendor _Address _Electronic_address 'Masashi Yokochi' . http://fermi.pharm.hokudai.ac.jp/olivia/ 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 'Unity Inova' _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Unity 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_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_(H)CCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNCAHA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCAHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D (H)CCH-TOCSY' '3D HNCAHA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name p62_PB1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 HIS HA H 4.636 0.002 1 2 1 1 HIS HB2 H 3.054 0.013 1 3 1 1 HIS HB3 H 2.996 0.001 1 4 1 1 HIS HD2 H 6.945 0.003 1 5 1 1 HIS HE1 H 7.843 0.005 1 6 1 1 HIS CA C 56.072 0.064 1 7 1 1 HIS CB C 30.832 0.042 1 8 1 1 HIS CD2 C 120.027 0.000 1 9 1 1 HIS CE1 C 138.310 0.000 1 10 2 2 MET H H 8.433 0.000 1 11 2 2 MET HA H 4.524 0.003 1 12 2 2 MET HB2 H 1.998 0.013 1 13 2 2 MET HB3 H 1.899 0.007 1 14 2 2 MET HE H 2.034 0.000 1 15 2 2 MET HG2 H 2.467 0.009 1 16 2 2 MET HG3 H 2.418 0.006 1 17 2 2 MET CA C 55.497 0.103 1 18 2 2 MET CB C 33.638 0.001 1 19 2 2 MET CE C 17.196 0.000 1 20 2 2 MET CG C 32.027 0.001 1 21 2 2 MET N N 121.346 0.000 1 22 3 3 SER H H 8.348 0.000 1 23 3 3 SER HA H 5.076 0.021 1 24 3 3 SER HB2 H 3.785 0.006 1 25 3 3 SER HB3 H 3.723 0.005 1 26 3 3 SER CA C 57.619 0.012 1 27 3 3 SER CB C 64.310 0.003 1 28 3 3 SER N N 117.682 0.000 1 29 4 4 LEU H H 8.844 0.000 1 30 4 4 LEU HA H 4.859 0.000 1 31 4 4 LEU HB2 H 1.747 0.000 2 32 4 4 LEU HB3 H 1.747 0.000 2 33 4 4 LEU HD1 H 0.851 0.000 1 34 4 4 LEU HD2 H 0.876 0.000 1 35 4 4 LEU HG H 1.738 0.000 1 36 4 4 LEU CA C 54.012 0.000 1 37 4 4 LEU CB C 45.262 0.000 1 38 4 4 LEU CD1 C 25.731 0.000 1 39 4 4 LEU CD2 C 25.136 0.000 1 40 4 4 LEU CG C 27.133 0.000 1 41 4 4 LEU N N 123.957 0.000 1 42 5 5 THR H H 8.368 0.000 1 43 5 5 THR HA H 4.449 0.009 1 44 5 5 THR HB H 4.140 0.004 1 45 5 5 THR HG2 H 1.041 0.013 1 46 5 5 THR CA C 63.468 0.069 1 47 5 5 THR CB C 69.441 0.000 1 48 5 5 THR CG2 C 21.388 0.060 1 49 5 5 THR N N 119.222 0.000 1 50 6 6 VAL H H 9.216 0.000 1 51 6 6 VAL HA H 4.874 0.000 1 52 6 6 VAL HB H 0.323 0.000 1 53 6 6 VAL HG1 H 0.697 0.000 1 54 6 6 VAL HG2 H 0.507 0.000 1 55 6 6 VAL CA C 60.113 0.000 1 56 6 6 VAL CB C 31.668 0.000 1 57 6 6 VAL CG1 C 22.512 0.000 1 58 6 6 VAL CG2 C 22.243 0.000 1 59 6 6 VAL N N 128.934 0.000 1 60 7 7 LYS H H 8.405 0.000 1 61 7 7 LYS HA H 4.670 0.014 1 62 7 7 LYS HB2 H 1.560 0.013 1 63 7 7 LYS HB3 H 1.298 0.008 1 64 7 7 LYS HD2 H 1.660 0.009 2 65 7 7 LYS HD3 H 1.660 0.009 2 66 7 7 LYS HE2 H 2.701 0.000 2 67 7 7 LYS HE3 H 2.701 0.000 2 68 7 7 LYS HG2 H 0.972 0.019 1 69 7 7 LYS HG3 H 0.845 0.003 1 70 7 7 LYS CA C 55.116 0.094 1 71 7 7 LYS CB C 35.688 0.040 1 72 7 7 LYS CD C 30.473 0.000 1 73 7 7 LYS CE C 42.267 0.000 1 74 7 7 LYS CG C 26.251 0.006 1 75 7 7 LYS N N 127.218 0.000 1 76 8 8 ALA H H 9.119 0.000 1 77 8 8 ALA HA H 5.172 0.005 1 78 8 8 ALA HB H 1.340 0.009 1 79 8 8 ALA CA C 49.628 0.033 1 80 8 8 ALA CB C 21.375 0.000 1 81 8 8 ALA N N 127.063 0.000 1 82 9 9 TYR H H 8.986 0.000 1 83 9 9 TYR HA H 4.890 0.011 1 84 9 9 TYR HB2 H 3.008 0.019 1 85 9 9 TYR HB3 H 2.587 0.022 1 86 9 9 TYR HD1 H 6.782 0.003 3 87 9 9 TYR HD2 H 6.782 0.003 3 88 9 9 TYR HE1 H 6.530 0.007 3 89 9 9 TYR HE2 H 6.530 0.007 3 90 9 9 TYR CA C 56.052 0.021 1 91 9 9 TYR CB C 40.179 0.056 1 92 9 9 TYR CD1 C 134.414 0.000 3 93 9 9 TYR CD2 C 134.414 0.000 3 94 9 9 TYR CE1 C 117.494 0.000 3 95 9 9 TYR CE2 C 117.494 0.000 3 96 9 9 TYR N N 121.895 0.000 1 97 10 10 LEU HA H 4.483 0.017 1 98 10 10 LEU HB2 H 1.807 0.000 1 99 10 10 LEU HB3 H 0.518 0.002 1 100 10 10 LEU HD1 H 0.642 0.000 1 101 10 10 LEU HD2 H 0.527 0.000 1 102 10 10 LEU HG H 1.253 0.012 1 103 10 10 LEU CA C 54.435 0.028 1 104 10 10 LEU CB C 42.468 0.000 1 105 10 10 LEU CD1 C 25.767 0.000 1 106 10 10 LEU CD2 C 23.375 0.000 1 107 10 10 LEU CG C 27.482 0.066 1 108 11 11 LEU H H 8.939 0.000 1 109 11 11 LEU HA H 4.721 0.009 1 110 11 11 LEU HB2 H 1.914 0.012 1 111 11 11 LEU HB3 H 1.450 0.011 1 112 11 11 LEU HD1 H 0.753 0.000 1 113 11 11 LEU HD2 H 0.805 0.000 1 114 11 11 LEU HG H 1.770 0.000 1 115 11 11 LEU CA C 54.846 0.086 1 116 11 11 LEU CB C 42.770 0.031 1 117 11 11 LEU CD1 C 25.730 0.000 1 118 11 11 LEU CD2 C 22.561 0.000 1 119 11 11 LEU CG C 27.156 0.000 1 120 11 11 LEU N N 128.206 0.000 1 121 12 12 GLY H H 8.580 0.000 1 122 12 12 GLY HA2 H 4.458 0.000 1 123 12 12 GLY HA3 H 3.832 0.000 1 124 12 12 GLY CA C 44.355 0.011 1 125 12 12 GLY N N 109.838 0.000 1 126 13 13 LYS HA H 4.211 0.000 1 127 13 13 LYS HB2 H 1.876 0.018 1 128 13 13 LYS HB3 H 1.834 0.014 1 129 13 13 LYS HD2 H 1.723 0.000 2 130 13 13 LYS HD3 H 1.723 0.000 2 131 13 13 LYS HE2 H 3.021 0.000 2 132 13 13 LYS HE3 H 3.021 0.000 2 133 13 13 LYS HG2 H 1.534 0.012 1 134 13 13 LYS HG3 H 1.474 0.007 1 135 13 13 LYS CA C 57.704 0.000 1 136 13 13 LYS CB C 32.710 0.030 1 137 13 13 LYS CD C 29.138 0.000 1 138 13 13 LYS CE C 42.113 0.000 1 139 13 13 LYS CG C 25.087 0.000 1 140 14 14 GLU H H 8.702 0.000 1 141 14 14 GLU HA H 4.255 0.000 1 142 14 14 GLU HB2 H 2.210 0.000 1 143 14 14 GLU HB3 H 2.068 0.000 1 144 14 14 GLU HG2 H 2.255 0.000 2 145 14 14 GLU HG3 H 2.255 0.000 2 146 14 14 GLU CA C 56.472 0.000 1 147 14 14 GLU CB C 28.542 0.009 1 148 14 14 GLU CG C 36.584 0.000 1 149 14 14 GLU N N 119.065 0.000 1 150 15 15 GLU H H 8.320 0.000 1 151 15 15 GLU HA H 3.813 0.008 1 152 15 15 GLU HB2 H 2.094 0.000 2 153 15 15 GLU HB3 H 2.094 0.000 2 154 15 15 GLU HG2 H 2.224 0.007 1 155 15 15 GLU HG3 H 2.034 0.003 1 156 15 15 GLU CA C 58.051 0.097 1 157 15 15 GLU CB C 28.029 0.000 1 158 15 15 GLU CG C 36.875 0.003 1 159 15 15 GLU N N 115.210 0.000 1 160 16 16 ALA H H 7.699 0.000 1 161 16 16 ALA HA H 4.414 0.018 1 162 16 16 ALA HB H 1.396 0.009 1 163 16 16 ALA CA C 51.703 0.021 1 164 16 16 ALA CB C 19.591 0.000 1 165 16 16 ALA N N 121.268 0.000 1 166 17 17 ALA H H 8.694 0.000 1 167 17 17 ALA HA H 4.488 0.017 1 168 17 17 ALA HB H 1.501 0.009 1 169 17 17 ALA CA C 52.598 0.054 1 170 17 17 ALA CB C 18.924 0.000 1 171 17 17 ALA N N 123.960 0.000 1 172 18 18 ARG H H 9.130 0.000 1 173 18 18 ARG HA H 4.470 0.013 1 174 18 18 ARG HB2 H 1.939 0.001 1 175 18 18 ARG HB3 H 1.747 0.004 1 176 18 18 ARG HD2 H 3.248 0.006 1 177 18 18 ARG HD3 H 3.110 0.007 1 178 18 18 ARG HG2 H 1.731 0.000 1 179 18 18 ARG HG3 H 1.670 0.004 1 180 18 18 ARG CA C 56.954 0.141 1 181 18 18 ARG CB C 31.926 0.000 1 182 18 18 ARG CD C 44.031 0.000 1 183 18 18 ARG CG C 26.849 0.000 1 184 18 18 ARG N N 122.743 0.000 1 185 19 19 GLU H H 7.664 0.000 1 186 19 19 GLU HA H 4.640 0.000 1 187 19 19 GLU HB2 H 2.181 0.001 1 188 19 19 GLU HB3 H 2.121 0.002 1 189 19 19 GLU HG2 H 2.349 0.000 1 190 19 19 GLU HG3 H 2.314 0.000 1 191 19 19 GLU CA C 56.163 0.000 1 192 19 19 GLU CB C 34.329 0.000 1 193 19 19 GLU N N 117.631 0.000 1 194 20 20 ILE H H 8.974 0.000 1 195 20 20 ILE HA H 5.226 0.005 1 196 20 20 ILE HB H 1.543 0.011 1 197 20 20 ILE HD1 H 0.798 0.010 1 198 20 20 ILE HG12 H 1.427 0.028 1 199 20 20 ILE HG13 H 0.735 0.017 1 200 20 20 ILE HG2 H 0.348 0.000 1 201 20 20 ILE CA C 60.217 0.122 1 202 20 20 ILE CB C 41.485 0.000 1 203 20 20 ILE CD1 C 14.421 0.000 1 204 20 20 ILE CG1 C 27.611 0.018 1 205 20 20 ILE CG2 C 17.292 0.000 1 206 20 20 ILE N N 124.885 0.000 1 207 21 21 ARG HA H 4.777 0.000 1 208 21 21 ARG HB2 H 1.581 0.000 1 209 21 21 ARG HB3 H 1.665 0.000 1 210 21 21 ARG HG2 H 1.309 0.014 1 211 21 21 ARG HG3 H 1.246 0.004 1 212 21 21 ARG CA C 55.512 0.000 1 213 21 21 ARG CB C 30.544 0.008 1 214 21 21 ARG CG C 26.058 0.007 1 215 22 22 ARG H H 8.615 0.000 1 216 22 22 ARG HA H 5.730 0.018 1 217 22 22 ARG HB2 H 1.718 0.029 1 218 22 22 ARG HB3 H 1.654 0.009 1 219 22 22 ARG HD2 H 3.138 0.000 2 220 22 22 ARG HD3 H 3.138 0.000 2 221 22 22 ARG HG2 H 1.508 0.035 1 222 22 22 ARG HG3 H 1.440 0.012 1 223 22 22 ARG CA C 54.171 0.042 1 224 22 22 ARG CB C 33.703 0.017 1 225 22 22 ARG CD C 43.768 0.000 1 226 22 22 ARG CG C 27.758 0.005 1 227 22 22 ARG N N 121.542 0.000 1 228 23 23 PHE H H 8.973 0.000 1 229 23 23 PHE HA H 5.032 0.003 1 230 23 23 PHE HB2 H 3.218 0.005 1 231 23 23 PHE HB3 H 3.181 0.009 1 232 23 23 PHE HD1 H 6.979 0.002 3 233 23 23 PHE HD2 H 6.979 0.002 3 234 23 23 PHE HE1 H 6.831 0.009 3 235 23 23 PHE HE2 H 6.831 0.009 3 236 23 23 PHE CA C 56.274 0.016 1 237 23 23 PHE CB C 39.805 0.041 1 238 23 23 PHE CD1 C 133.804 0.000 3 239 23 23 PHE CD2 C 133.804 0.000 3 240 23 23 PHE CE1 C 129.438 0.000 3 241 23 23 PHE CE2 C 129.438 0.000 3 242 23 23 PHE N N 119.096 0.000 1 243 24 24 SER H H 8.906 0.000 1 244 24 24 SER HA H 5.165 0.002 1 245 24 24 SER HB2 H 3.897 0.009 1 246 24 24 SER HB3 H 3.874 0.012 1 247 24 24 SER CA C 57.920 0.000 1 248 24 24 SER CB C 64.320 0.000 1 249 24 24 SER N N 116.320 0.000 1 250 25 25 PHE H H 9.072 0.000 1 251 25 25 PHE HA H 4.924 0.007 1 252 25 25 PHE HB2 H 2.980 0.012 1 253 25 25 PHE HB3 H 2.671 0.001 1 254 25 25 PHE HD1 H 6.893 0.006 3 255 25 25 PHE HD2 H 6.893 0.006 3 256 25 25 PHE HE1 H 6.931 0.000 3 257 25 25 PHE HE2 H 6.931 0.000 3 258 25 25 PHE CA C 57.781 0.043 1 259 25 25 PHE CB C 44.680 0.039 1 260 25 25 PHE CD1 C 131.598 0.000 3 261 25 25 PHE CD2 C 131.598 0.000 3 262 25 25 PHE N N 125.720 0.000 1 263 26 26 CYS H H 7.954 0.000 1 264 26 26 CYS HA H 4.934 0.009 1 265 26 26 CYS HB2 H 2.702 0.005 1 266 26 26 CYS HB3 H 2.595 0.006 1 267 26 26 CYS CA C 57.071 0.016 1 268 26 26 CYS CB C 28.095 0.001 1 269 26 26 CYS N N 126.406 0.000 1 270 27 27 PHE H H 8.783 0.000 1 271 27 27 PHE HA H 4.242 0.003 1 272 27 27 PHE HB2 H 3.068 0.009 1 273 27 27 PHE HB3 H 2.919 0.003 1 274 27 27 PHE HD1 H 7.174 0.004 3 275 27 27 PHE HD2 H 7.174 0.004 3 276 27 27 PHE HE1 H 7.181 0.002 3 277 27 27 PHE HE2 H 7.181 0.002 3 278 27 27 PHE CA C 59.090 0.000 1 279 27 27 PHE CB C 40.370 0.036 1 280 27 27 PHE CD1 C 132.021 0.000 3 281 27 27 PHE CD2 C 132.021 0.000 3 282 27 27 PHE CE1 C 131.141 0.000 3 283 27 27 PHE CE2 C 131.141 0.000 3 284 27 27 PHE N N 125.974 0.000 1 285 28 28 SER H H 7.981 0.000 1 286 28 28 SER HA H 4.729 0.011 1 287 28 28 SER HB2 H 3.756 0.006 1 288 28 28 SER HB3 H 3.625 0.006 1 289 28 28 SER CA C 55.257 0.061 1 290 28 28 SER CB C 63.663 0.004 1 291 28 28 SER N N 116.284 0.000 1 292 29 29 PRO HA H 4.361 0.000 1 293 29 29 PRO HB2 H 2.180 0.000 1 294 29 29 PRO HB3 H 1.944 0.000 1 295 29 29 PRO HD2 H 3.649 0.000 1 296 29 29 PRO HD3 H 3.413 0.000 1 297 29 29 PRO HG2 H 1.926 0.000 1 298 29 29 PRO HG3 H 1.861 0.000 1 299 29 29 PRO CA C 63.086 0.000 1 300 29 29 PRO CB C 32.166 0.000 1 301 29 29 PRO CD C 50.543 0.007 1 302 29 29 PRO CG C 27.043 0.000 1 303 30 30 GLU H H 8.287 0.000 1 304 30 30 GLU HA H 4.525 0.007 1 305 30 30 GLU HB2 H 2.035 0.006 1 306 30 30 GLU HB3 H 1.834 0.007 1 307 30 30 GLU HG2 H 2.245 0.006 2 308 30 30 GLU HG3 H 2.245 0.006 2 309 30 30 GLU CA C 54.372 0.043 1 310 30 30 GLU CB C 29.615 0.003 1 311 30 30 GLU CG C 36.098 0.000 1 312 30 30 GLU N N 121.266 0.000 1 313 31 31 PRO HA H 4.361 0.017 1 314 31 31 PRO HB2 H 2.293 0.008 1 315 31 31 PRO HB3 H 1.935 0.009 1 316 31 31 PRO HD2 H 3.770 0.007 1 317 31 31 PRO HD3 H 3.705 0.005 1 318 31 31 PRO HG2 H 2.059 0.009 1 319 31 31 PRO HG3 H 2.005 0.006 1 320 31 31 PRO CA C 63.732 0.135 1 321 31 31 PRO CB C 32.086 0.004 1 322 31 31 PRO CD C 50.632 0.001 1 323 31 31 PRO CG C 27.487 0.000 1 324 32 32 GLU H H 8.576 0.000 1 325 32 32 GLU HA H 4.244 0.000 1 326 32 32 GLU HB2 H 2.105 0.008 1 327 32 32 GLU HB3 H 1.971 0.000 1 328 32 32 GLU HG2 H 2.302 0.008 1 329 32 32 GLU HG3 H 2.260 0.005 1 330 32 32 GLU CA C 56.923 0.000 1 331 32 32 GLU CB C 29.961 0.003 1 332 32 32 GLU CG C 36.442 0.003 1 333 32 32 GLU N N 120.055 0.000 1 334 33 33 ALA H H 8.232 0.000 1 335 33 33 ALA HA H 4.267 0.000 1 336 33 33 ALA HB H 1.422 0.009 1 337 33 33 ALA CA C 53.224 0.000 1 338 33 33 ALA CB C 19.308 0.000 1 339 33 33 ALA N N 123.908 0.000 1 340 34 34 GLU H H 8.308 0.000 1 341 34 34 GLU HA H 4.219 0.007 1 342 34 34 GLU HB2 H 2.107 0.009 1 343 34 34 GLU HB3 H 1.986 0.010 1 344 34 34 GLU HG2 H 2.302 0.004 1 345 34 34 GLU HG3 H 2.260 0.005 1 346 34 34 GLU CA C 57.077 0.044 1 347 34 34 GLU CB C 29.819 0.008 1 348 34 34 GLU CG C 36.442 0.003 1 349 34 34 GLU N N 118.453 0.000 1 350 35 35 ALA H H 8.085 0.000 1 351 35 35 ALA HA H 4.300 0.000 1 352 35 35 ALA HB H 1.413 0.000 1 353 35 35 ALA CA C 52.766 0.000 1 354 35 35 ALA CB C 19.253 0.000 1 355 35 35 ALA N N 123.420 0.000 1 356 36 36 ALA H H 8.107 0.000 1 357 36 36 ALA HA H 4.312 0.000 1 358 36 36 ALA HB H 1.423 0.000 1 359 36 36 ALA CA C 52.504 0.000 1 360 36 36 ALA CB C 19.229 0.000 1 361 36 36 ALA N N 122.445 0.000 1 362 37 37 ALA H H 8.171 0.000 1 363 37 37 ALA HA H 4.382 0.000 1 364 37 37 ALA HB H 1.437 0.014 1 365 37 37 ALA CA C 52.489 0.000 1 366 37 37 ALA CB C 19.276 0.000 1 367 37 37 ALA N N 122.707 0.000 1 368 38 38 GLY H H 8.090 0.000 1 369 38 38 GLY HA2 H 4.184 0.000 1 370 38 38 GLY HA3 H 4.114 0.000 1 371 38 38 GLY CA C 44.683 0.004 1 372 38 38 GLY N N 108.449 0.000 1 373 39 39 PRO HA H 4.511 0.000 1 374 39 39 PRO HB2 H 2.286 0.011 1 375 39 39 PRO HB3 H 1.932 0.008 1 376 39 39 PRO HD2 H 3.644 0.000 2 377 39 39 PRO HD3 H 3.644 0.000 2 378 39 39 PRO HG2 H 2.064 0.008 1 379 39 39 PRO HG3 H 2.005 0.010 1 380 39 39 PRO CA C 62.996 0.092 1 381 39 39 PRO CB C 32.558 0.000 1 382 39 39 PRO CD C 49.807 0.000 1 383 39 39 PRO CG C 27.351 0.005 1 384 40 40 GLY H H 8.907 0.000 1 385 40 40 GLY HA2 H 4.404 0.000 1 386 40 40 GLY HA3 H 4.367 0.000 1 387 40 40 GLY CA C 44.831 0.006 1 388 40 40 GLY N N 110.881 0.000 1 389 41 41 PRO HA H 4.271 0.011 1 390 41 41 PRO HB2 H 2.314 0.002 1 391 41 41 PRO HB3 H 1.956 0.000 1 392 41 41 PRO HD2 H 3.927 0.005 1 393 41 41 PRO HD3 H 3.643 0.013 1 394 41 41 PRO HG2 H 2.102 0.010 1 395 41 41 PRO HG3 H 2.069 0.012 1 396 41 41 PRO CA C 65.817 0.090 1 397 41 41 PRO CB C 31.963 0.006 1 398 41 41 PRO CD C 49.332 0.002 1 399 41 41 PRO CG C 27.777 0.004 1 400 42 42 CYS H H 9.233 0.000 1 401 42 42 CYS HA H 4.125 0.003 1 402 42 42 CYS HB2 H 3.165 0.002 1 403 42 42 CYS HB3 H 2.576 0.008 1 404 42 42 CYS CA C 63.917 0.111 1 405 42 42 CYS CB C 25.745 0.001 1 406 42 42 CYS N N 118.785 0.000 1 407 43 43 GLU H H 8.950 0.000 1 408 43 43 GLU HA H 4.037 0.000 1 409 43 43 GLU HB2 H 2.184 0.003 1 410 43 43 GLU HB3 H 2.036 0.003 1 411 43 43 GLU HG2 H 2.437 0.010 1 412 43 43 GLU HG3 H 2.401 0.023 1 413 43 43 GLU CA C 59.833 0.000 1 414 43 43 GLU CB C 29.420 0.000 1 415 43 43 GLU CG C 36.308 0.003 1 416 43 43 GLU N N 120.987 0.000 1 417 44 44 ARG H H 8.574 0.000 1 418 44 44 ARG HA H 4.163 0.000 1 419 44 44 ARG HB2 H 2.197 0.000 1 420 44 44 ARG HB3 H 2.131 0.014 1 421 44 44 ARG HD2 H 3.313 0.000 2 422 44 44 ARG HD3 H 3.313 0.000 2 423 44 44 ARG HG2 H 1.683 0.011 2 424 44 44 ARG HG3 H 1.683 0.011 2 425 44 44 ARG CA C 60.390 0.000 1 426 44 44 ARG CB C 30.680 0.043 1 427 44 44 ARG CD C 43.932 0.000 1 428 44 44 ARG CG C 29.300 0.000 1 429 44 44 ARG N N 118.522 0.000 1 430 45 45 LEU H H 8.775 0.000 1 431 45 45 LEU HA H 3.741 0.005 1 432 45 45 LEU HB2 H 2.088 0.008 1 433 45 45 LEU HB3 H 1.259 0.010 1 434 45 45 LEU HD1 H 0.997 0.000 1 435 45 45 LEU HD2 H 0.457 0.000 1 436 45 45 LEU HG H 1.393 0.008 1 437 45 45 LEU CA C 58.789 0.014 1 438 45 45 LEU CB C 41.253 0.004 1 439 45 45 LEU CD1 C 26.739 0.000 1 440 45 45 LEU CD2 C 23.435 0.000 1 441 45 45 LEU CG C 27.306 0.000 1 442 45 45 LEU N N 123.412 0.000 1 443 46 46 LEU H H 8.841 0.000 1 444 46 46 LEU HA H 4.116 0.000 1 445 46 46 LEU HB2 H 2.049 0.002 1 446 46 46 LEU HB3 H 1.536 0.000 1 447 46 46 LEU HD1 H 0.824 0.000 1 448 46 46 LEU HD2 H 0.782 0.000 1 449 46 46 LEU HG H 2.172 0.013 1 450 46 46 LEU CA C 58.205 0.000 1 451 46 46 LEU CB C 40.194 0.080 1 452 46 46 LEU CD1 C 25.803 0.000 1 453 46 46 LEU CD2 C 21.922 0.000 1 454 46 46 LEU CG C 26.938 0.000 1 455 46 46 LEU N N 117.754 0.000 1 456 47 47 SER H H 8.465 0.000 1 457 47 47 SER HA H 4.354 0.021 1 458 47 47 SER HB2 H 4.127 0.005 1 459 47 47 SER HB3 H 4.040 0.005 1 460 47 47 SER CA C 62.004 0.018 1 461 47 47 SER CB C 62.684 0.000 1 462 47 47 SER N N 116.879 0.000 1 463 48 48 ARG H H 7.731 0.000 1 464 48 48 ARG HA H 4.019 0.015 1 465 48 48 ARG HB2 H 1.976 0.005 1 466 48 48 ARG HB3 H 1.742 0.034 1 467 48 48 ARG HD2 H 3.183 0.000 2 468 48 48 ARG HD3 H 3.183 0.000 2 469 48 48 ARG HG2 H 1.593 0.006 1 470 48 48 ARG HG3 H 1.192 0.017 1 471 48 48 ARG CA C 57.495 0.063 1 472 48 48 ARG CB C 28.638 0.009 1 473 48 48 ARG CD C 42.143 0.000 1 474 48 48 ARG CG C 26.024 0.002 1 475 48 48 ARG N N 122.464 0.000 1 476 49 49 VAL H H 8.030 0.000 1 477 49 49 VAL HA H 3.234 0.000 1 478 49 49 VAL HB H 2.310 0.000 1 479 49 49 VAL HG1 H 1.063 0.000 1 480 49 49 VAL HG2 H 0.539 0.000 1 481 49 49 VAL CA C 67.046 0.000 1 482 49 49 VAL CB C 31.285 0.000 1 483 49 49 VAL CG1 C 23.965 0.000 1 484 49 49 VAL CG2 C 22.556 0.000 1 485 49 49 VAL N N 118.178 0.000 1 486 50 50 ALA H H 7.528 0.000 1 487 50 50 ALA HA H 3.869 0.000 1 488 50 50 ALA HB H 1.590 0.000 1 489 50 50 ALA CA C 54.858 0.000 1 490 50 50 ALA CB C 17.952 0.000 1 491 50 50 ALA N N 118.493 0.000 1 492 51 51 VAL H H 7.202 0.000 1 493 51 51 VAL HA H 3.784 0.000 1 494 51 51 VAL HB H 2.106 0.000 1 495 51 51 VAL HG1 H 1.068 0.000 1 496 51 51 VAL HG2 H 0.918 0.000 1 497 51 51 VAL CA C 64.607 0.000 1 498 51 51 VAL CB C 32.097 0.000 1 499 51 51 VAL CG1 C 22.333 0.000 1 500 51 51 VAL CG2 C 21.266 0.000 1 501 51 51 VAL N N 114.134 0.000 1 502 52 52 LEU H H 7.557 0.000 1 503 52 52 LEU HA H 3.887 0.014 1 504 52 52 LEU HB2 H 1.340 0.018 1 505 52 52 LEU HB3 H 0.805 0.014 1 506 52 52 LEU HD1 H 0.604 0.006 1 507 52 52 LEU HD2 H 0.239 0.010 1 508 52 52 LEU HG H 1.303 0.000 1 509 52 52 LEU CA C 56.099 0.090 1 510 52 52 LEU CB C 42.930 0.003 1 511 52 52 LEU CD1 C 23.132 0.014 1 512 52 52 LEU CD2 C 26.074 0.000 1 513 52 52 LEU CG C 26.369 0.000 1 514 52 52 LEU N N 119.807 0.000 1 515 53 53 PHE H H 7.346 0.000 1 516 53 53 PHE HA H 4.958 0.000 1 517 53 53 PHE HB2 H 2.807 0.000 2 518 53 53 PHE HB3 H 2.807 0.000 2 519 53 53 PHE HD1 H 7.328 0.000 3 520 53 53 PHE HD2 H 7.328 0.000 3 521 53 53 PHE HE1 H 6.864 0.005 3 522 53 53 PHE HE2 H 6.864 0.005 3 523 53 53 PHE HZ H 6.979 0.000 1 524 53 53 PHE CA C 54.563 0.000 1 525 53 53 PHE CB C 38.923 0.017 1 526 53 53 PHE CD1 C 133.085 0.000 3 527 53 53 PHE CD2 C 133.085 0.000 3 528 53 53 PHE CE1 C 130.035 0.000 3 529 53 53 PHE CE2 C 130.035 0.000 3 530 53 53 PHE CZ C 128.612 0.000 1 531 53 53 PHE N N 115.924 0.000 1 532 54 54 PRO HA H 4.481 0.021 1 533 54 54 PRO HB2 H 2.368 0.005 1 534 54 54 PRO HB3 H 1.982 0.003 1 535 54 54 PRO HD2 H 3.758 0.000 2 536 54 54 PRO HD3 H 3.758 0.000 2 537 54 54 PRO HG2 H 1.984 0.000 2 538 54 54 PRO HG3 H 1.984 0.000 2 539 54 54 PRO CA C 64.418 0.000 1 540 54 54 PRO CB C 32.027 0.021 1 541 54 54 PRO CD C 50.914 0.000 1 542 54 54 PRO CG C 27.152 0.000 1 543 55 55 ALA H H 8.281 0.000 1 544 55 55 ALA HA H 4.272 0.000 1 545 55 55 ALA HB H 1.348 0.000 1 546 55 55 ALA CA C 53.140 0.000 1 547 55 55 ALA N N 118.268 0.000 1 548 56 56 LEU H H 7.940 0.000 1 549 56 56 LEU HA H 4.399 0.009 1 550 56 56 LEU HB2 H 1.782 0.003 1 551 56 56 LEU HB3 H 1.175 0.016 1 552 56 56 LEU HD1 H -0.019 0.000 1 553 56 56 LEU HD2 H 0.549 0.000 1 554 56 56 LEU HG H 1.529 0.010 1 555 56 56 LEU CA C 54.394 0.028 1 556 56 56 LEU CB C 42.239 0.018 1 557 56 56 LEU CD1 C 25.913 0.000 1 558 56 56 LEU CD2 C 22.154 0.000 1 559 56 56 LEU CG C 26.437 0.000 1 560 56 56 LEU N N 117.493 0.000 1 561 57 57 ARG H H 8.677 0.000 1 562 57 57 ARG HA H 4.876 0.000 1 563 57 57 ARG HB2 H 1.869 0.005 1 564 57 57 ARG HB3 H 1.773 0.003 1 565 57 57 ARG HD2 H 3.304 0.002 1 566 57 57 ARG HD3 H 3.269 0.001 1 567 57 57 ARG HG2 H 1.765 0.000 1 568 57 57 ARG HG3 H 1.722 0.000 1 569 57 57 ARG CA C 53.049 0.000 1 570 57 57 ARG CB C 30.888 0.002 1 571 57 57 ARG CD C 43.257 0.002 1 572 57 57 ARG CG C 26.988 0.005 1 573 57 57 ARG N N 121.192 0.000 1 574 58 58 PRO HA H 4.396 0.000 1 575 58 58 PRO HB2 H 2.351 0.012 1 576 58 58 PRO HB3 H 1.933 0.002 1 577 58 58 PRO HD2 H 3.996 0.008 1 578 58 58 PRO HD3 H 3.675 0.003 1 579 58 58 PRO HG2 H 2.213 0.008 1 580 58 58 PRO HG3 H 2.022 0.013 1 581 58 58 PRO CA C 64.142 0.000 1 582 58 58 PRO CB C 31.508 0.043 1 583 58 58 PRO CD C 50.811 0.042 1 584 58 58 PRO CG C 28.047 0.004 1 585 59 59 GLY H H 8.731 0.000 1 586 59 59 GLY HA2 H 4.099 0.000 1 587 59 59 GLY HA3 H 3.701 0.000 1 588 59 59 GLY CA C 45.764 0.001 1 589 59 59 GLY N N 113.419 0.000 1 590 60 60 GLY H H 8.608 0.000 1 591 60 60 GLY HA2 H 4.510 0.000 1 592 60 60 GLY HA3 H 3.701 0.000 1 593 60 60 GLY CA C 45.765 0.000 1 594 60 60 GLY N N 107.562 0.000 1 595 61 61 PHE H H 7.178 0.000 1 596 61 61 PHE HA H 5.360 0.003 1 597 61 61 PHE HB2 H 3.012 0.000 1 598 61 61 PHE HB3 H 2.764 0.000 1 599 61 61 PHE HD1 H 6.901 0.001 3 600 61 61 PHE HD2 H 6.901 0.001 3 601 61 61 PHE HE1 H 7.089 0.006 3 602 61 61 PHE HE2 H 7.089 0.006 3 603 61 61 PHE HZ H 7.489 0.000 1 604 61 61 PHE CA C 55.610 0.039 1 605 61 61 PHE CB C 41.012 0.027 1 606 61 61 PHE CD1 C 133.021 0.000 3 607 61 61 PHE CD2 C 133.021 0.000 3 608 61 61 PHE CE1 C 130.857 0.000 3 609 61 61 PHE CE2 C 130.857 0.000 3 610 61 61 PHE CZ C 129.887 0.000 1 611 61 61 PHE N N 114.628 0.000 1 612 62 62 GLN H H 9.270 0.000 1 613 62 62 GLN HA H 4.434 0.014 1 614 62 62 GLN HB2 H 1.905 0.011 1 615 62 62 GLN HB3 H 1.805 0.006 1 616 62 62 GLN HE21 H 7.574 0.000 1 617 62 62 GLN HE22 H 6.738 0.000 1 618 62 62 GLN HG2 H 1.985 0.007 1 619 62 62 GLN HG3 H 1.625 0.006 1 620 62 62 GLN CA C 54.006 0.098 1 621 62 62 GLN CB C 33.370 0.001 1 622 62 62 GLN CG C 34.368 0.001 1 623 62 62 GLN N N 120.154 0.000 1 624 62 62 GLN NE2 N 116.063 0.000 1 625 63 63 ALA H H 9.521 0.000 1 626 63 63 ALA HA H 4.888 0.000 1 627 63 63 ALA HB H 0.877 0.000 1 628 63 63 ALA CA C 51.272 0.000 1 629 63 63 ALA CB C 21.478 0.000 1 630 63 63 ALA N N 130.708 0.000 1 631 64 64 HIS H H 8.307 0.000 1 632 64 64 HIS HA H 5.902 0.009 1 633 64 64 HIS HB2 H 3.073 0.000 1 634 64 64 HIS HB3 H 2.948 0.000 1 635 64 64 HIS HD2 H 6.540 0.000 1 636 64 64 HIS CA C 55.127 0.061 1 637 64 64 HIS CB C 34.037 0.000 1 638 64 64 HIS N N 115.808 0.000 1 639 65 65 TYR H H 9.527 0.000 1 640 65 65 TYR HA H 5.628 0.005 1 641 65 65 TYR HB2 H 3.641 0.002 1 642 65 65 TYR HB3 H 2.950 0.010 1 643 65 65 TYR HD1 H 7.046 0.002 3 644 65 65 TYR HD2 H 7.046 0.002 3 645 65 65 TYR HE1 H 6.655 0.006 3 646 65 65 TYR HE2 H 6.655 0.006 3 647 65 65 TYR CA C 55.308 0.047 1 648 65 65 TYR CB C 41.277 0.058 1 649 65 65 TYR CD1 C 134.321 0.000 3 650 65 65 TYR CD2 C 134.321 0.000 3 651 65 65 TYR CE1 C 117.660 0.000 3 652 65 65 TYR CE2 C 117.660 0.000 3 653 65 65 TYR N N 120.377 0.000 1 654 66 66 ARG H H 9.421 0.000 1 655 66 66 ARG HA H 4.684 0.004 1 656 66 66 ARG HB2 H 1.675 0.013 1 657 66 66 ARG HB3 H 1.487 0.016 1 658 66 66 ARG HD2 H 3.002 0.001 1 659 66 66 ARG HD3 H 2.852 0.008 1 660 66 66 ARG HG2 H 1.354 0.003 1 661 66 66 ARG HG3 H 1.166 0.010 1 662 66 66 ARG CA C 55.526 0.085 1 663 66 66 ARG CB C 31.592 0.063 1 664 66 66 ARG CD C 43.380 0.004 1 665 66 66 ARG CG C 27.691 0.011 1 666 66 66 ARG N N 121.220 0.000 1 667 67 67 ALA H H 8.520 0.000 1 668 67 67 ALA HA H 4.151 0.000 1 669 67 67 ALA HB H 1.314 0.000 1 670 67 67 ALA CA C 50.603 0.000 1 671 67 67 ALA CB C 19.526 0.000 1 672 67 67 ALA N N 129.646 0.000 1 673 68 68 GLU HA H 4.344 0.000 1 674 68 68 GLU HB2 H 2.264 0.000 2 675 68 68 GLU HB3 H 2.264 0.000 2 676 68 68 GLU HG2 H 2.431 0.000 1 677 68 68 GLU HG3 H 2.395 0.000 1 678 68 68 GLU CA C 63.946 0.000 1 679 68 68 GLU CB C 31.469 0.000 1 680 68 68 GLU CG C 36.381 0.007 1 681 69 69 ARG H H 8.587 0.000 1 682 69 69 ARG HA H 4.218 0.000 1 683 69 69 ARG HB2 H 1.998 0.000 1 684 69 69 ARG HB3 H 1.935 0.003 1 685 69 69 ARG HD2 H 3.250 0.002 1 686 69 69 ARG HD3 H 3.220 0.007 1 687 69 69 ARG HG2 H 1.638 0.000 2 688 69 69 ARG HG3 H 1.638 0.000 2 689 69 69 ARG CA C 56.785 0.000 1 690 69 69 ARG CB C 29.257 0.000 1 691 69 69 ARG CD C 43.331 0.006 1 692 69 69 ARG CG C 27.765 0.000 1 693 69 69 ARG N N 119.649 0.000 1 694 70 70 GLY H H 8.035 0.000 1 695 70 70 GLY HA2 H 4.248 0.000 1 696 70 70 GLY HA3 H 3.452 0.000 1 697 70 70 GLY CA C 45.218 0.000 1 698 70 70 GLY N N 106.764 0.000 1 699 71 71 ASP H H 8.089 0.000 1 700 71 71 ASP HA H 4.322 0.000 1 701 71 71 ASP HB2 H 2.466 0.014 1 702 71 71 ASP HB3 H 2.348 0.008 1 703 71 71 ASP CA C 53.716 0.000 1 704 71 71 ASP CB C 40.782 0.002 1 705 71 71 ASP N N 119.563 0.000 1 706 72 72 LEU H H 8.283 0.000 1 707 72 72 LEU HA H 4.494 0.032 1 708 72 72 LEU HB2 H 1.510 0.003 1 709 72 72 LEU HB3 H 0.777 0.011 1 710 72 72 LEU HD1 H 0.257 0.000 1 711 72 72 LEU HD2 H 0.046 0.000 1 712 72 72 LEU HG H 1.329 0.005 1 713 72 72 LEU CA C 54.411 0.016 1 714 72 72 LEU CB C 42.153 0.001 1 715 72 72 LEU CD1 C 25.187 0.000 1 716 72 72 LEU CD2 C 23.441 0.000 1 717 72 72 LEU CG C 26.421 0.000 1 718 72 72 LEU N N 120.244 0.000 1 719 73 73 VAL H H 9.109 0.000 1 720 73 73 VAL HA H 4.081 0.014 1 721 73 73 VAL HB H 0.797 0.000 1 722 73 73 VAL HG1 H 0.953 0.012 1 723 73 73 VAL HG2 H 0.575 0.010 1 724 73 73 VAL CA C 61.524 0.112 1 725 73 73 VAL CB C 33.322 0.000 1 726 73 73 VAL CG1 C 21.605 0.000 1 727 73 73 VAL CG2 C 21.314 0.000 1 728 73 73 VAL N N 126.563 0.000 1 729 74 74 ALA H H 8.671 0.000 1 730 74 74 ALA HA H 4.453 0.000 1 731 74 74 ALA HB H 1.124 0.000 1 732 74 74 ALA CA C 52.311 0.000 1 733 74 74 ALA CB C 18.823 0.000 1 734 74 74 ALA N N 130.232 0.000 1 735 75 75 PHE H H 7.911 0.000 1 736 75 75 PHE HA H 5.214 0.015 1 737 75 75 PHE HB2 H 3.170 0.015 1 738 75 75 PHE HB3 H 3.104 0.014 1 739 75 75 PHE HD1 H 7.313 0.002 3 740 75 75 PHE HD2 H 7.313 0.002 3 741 75 75 PHE HE1 H 7.211 0.001 3 742 75 75 PHE HE2 H 7.211 0.001 3 743 75 75 PHE HZ H 6.999 0.000 1 744 75 75 PHE CA C 56.473 0.061 1 745 75 75 PHE CB C 43.268 0.026 1 746 75 75 PHE CD1 C 132.651 0.000 3 747 75 75 PHE CD2 C 132.651 0.000 3 748 75 75 PHE CE1 C 130.462 0.000 3 749 75 75 PHE CE2 C 130.462 0.000 3 750 75 75 PHE CZ C 128.664 0.000 1 751 75 75 PHE N N 114.034 0.000 1 752 76 76 SER HA H 4.407 0.013 1 753 76 76 SER HB2 H 3.863 0.003 2 754 76 76 SER HB3 H 3.863 0.003 2 755 76 76 SER CA C 58.122 0.038 1 756 76 76 SER CB C 64.342 0.000 1 757 77 77 SER H H 7.953 0.000 1 758 77 77 SER HA H 5.147 0.015 1 759 77 77 SER HB2 H 4.433 0.005 1 760 77 77 SER HB3 H 4.023 0.003 1 761 77 77 SER CA C 56.219 0.090 1 762 77 77 SER CB C 68.069 0.000 1 763 77 77 SER N N 116.284 0.000 1 764 78 78 ASP H H 9.351 0.000 1 765 78 78 ASP HA H 4.515 0.000 1 766 78 78 ASP HB2 H 2.886 0.008 1 767 78 78 ASP HB3 H 2.733 0.015 1 768 78 78 ASP CA C 58.953 0.051 1 769 78 78 ASP CB C 40.543 0.004 1 770 78 78 ASP N N 123.186 0.000 1 771 79 79 GLU H H 9.232 0.000 1 772 79 79 GLU HA H 4.163 0.018 1 773 79 79 GLU HB2 H 2.204 0.000 1 774 79 79 GLU HB3 H 2.051 0.000 1 775 79 79 GLU HG2 H 2.448 0.011 1 776 79 79 GLU HG3 H 2.395 0.005 1 777 79 79 GLU CA C 60.390 0.069 1 778 79 79 GLU CB C 29.350 0.001 1 779 79 79 GLU CG C 36.721 0.000 1 780 79 79 GLU N N 121.421 0.000 1 781 80 80 GLU H H 7.791 0.000 1 782 80 80 GLU HA H 4.302 0.008 1 783 80 80 GLU HB2 H 2.470 0.006 1 784 80 80 GLU HB3 H 2.424 0.004 1 785 80 80 GLU HG2 H 2.565 0.003 1 786 80 80 GLU HG3 H 2.497 0.042 1 787 80 80 GLU CA C 58.751 0.013 1 788 80 80 GLU CB C 32.559 0.003 1 789 80 80 GLU CG C 37.710 0.000 1 790 80 80 GLU N N 119.154 0.000 1 791 81 81 LEU H H 8.477 0.000 1 792 81 81 LEU HA H 3.650 0.011 1 793 81 81 LEU HB2 H 2.201 0.016 1 794 81 81 LEU HB3 H 1.500 0.001 1 795 81 81 LEU HD1 H 0.869 0.000 1 796 81 81 LEU HD2 H 0.540 0.000 1 797 81 81 LEU HG H 1.412 0.003 1 798 81 81 LEU CA C 57.595 0.033 1 799 81 81 LEU CB C 41.414 0.012 1 800 81 81 LEU CD1 C 25.995 0.000 1 801 81 81 LEU CD2 C 23.783 0.000 1 802 81 81 LEU CG C 27.026 0.000 1 803 81 81 LEU N N 121.499 0.000 1 804 82 82 THR H H 8.377 0.000 1 805 82 82 THR HA H 3.675 0.000 1 806 82 82 THR HB H 4.293 0.000 1 807 82 82 THR HG2 H 1.220 0.000 1 808 82 82 THR CA C 67.319 0.000 1 809 82 82 THR CB C 68.498 0.000 1 810 82 82 THR CG2 C 21.726 0.000 1 811 82 82 THR N N 115.349 0.000 1 812 83 83 MET H H 7.385 0.000 1 813 83 83 MET HA H 4.164 0.026 1 814 83 83 MET HB2 H 2.717 0.000 1 815 83 83 MET HB3 H 2.267 0.021 1 816 83 83 MET HE H 2.182 0.000 1 817 83 83 MET HG2 H 2.724 0.000 2 818 83 83 MET HG3 H 2.724 0.000 2 819 83 83 MET CA C 58.409 0.134 1 820 83 83 MET CB C 31.793 0.000 1 821 83 83 MET CE C 17.089 0.000 1 822 83 83 MET CG C 32.120 0.000 1 823 83 83 MET N N 121.062 0.000 1 824 84 84 ALA H H 7.902 0.000 1 825 84 84 ALA HA H 3.139 0.000 1 826 84 84 ALA HB H 0.773 0.000 1 827 84 84 ALA CA C 55.066 0.000 1 828 84 84 ALA CB C 18.348 0.000 1 829 84 84 ALA N N 123.467 0.000 1 830 85 85 MET H H 7.721 0.000 1 831 85 85 MET HA H 3.729 0.004 1 832 85 85 MET HB2 H 2.030 0.000 1 833 85 85 MET HB3 H 1.633 0.009 1 834 85 85 MET HE H 1.096 0.000 1 835 85 85 MET HG2 H 2.035 0.000 2 836 85 85 MET HG3 H 2.035 0.000 2 837 85 85 MET CA C 56.883 0.016 1 838 85 85 MET CB C 32.296 0.000 1 839 85 85 MET CE C 16.693 0.000 1 840 85 85 MET CG C 32.167 0.000 1 841 85 85 MET N N 114.257 0.000 1 842 86 86 SER H H 7.575 0.000 1 843 86 86 SER HA H 4.172 0.000 1 844 86 86 SER HB2 H 3.751 0.014 1 845 86 86 SER HB3 H 3.716 0.013 1 846 86 86 SER CA C 60.970 0.000 1 847 86 86 SER CB C 62.848 0.003 1 848 86 86 SER N N 115.893 0.000 1 849 87 87 TYR H H 7.329 0.000 1 850 87 87 TYR HA H 4.564 0.011 1 851 87 87 TYR HB2 H 3.601 0.000 1 852 87 87 TYR HB3 H 2.977 0.007 1 853 87 87 TYR HD1 H 7.250 0.002 3 854 87 87 TYR HD2 H 7.250 0.002 3 855 87 87 TYR HE1 H 6.847 0.004 3 856 87 87 TYR HE2 H 6.847 0.004 3 857 87 87 TYR CA C 58.353 0.085 1 858 87 87 TYR CB C 38.575 0.017 1 859 87 87 TYR CD1 C 133.628 0.000 3 860 87 87 TYR CD2 C 133.628 0.000 3 861 87 87 TYR CE1 C 118.233 0.000 3 862 87 87 TYR CE2 C 118.233 0.000 3 863 87 87 TYR N N 118.512 0.000 1 864 88 88 VAL H H 7.273 0.000 1 865 88 88 VAL HA H 4.086 0.000 1 866 88 88 VAL HB H 2.128 0.000 1 867 88 88 VAL HG1 H 1.095 0.000 1 868 88 88 VAL HG2 H 0.970 0.000 1 869 88 88 VAL CA C 64.128 0.000 1 870 88 88 VAL CB C 32.114 0.000 1 871 88 88 VAL CG1 C 23.293 0.000 1 872 88 88 VAL CG2 C 21.078 0.000 1 873 88 88 VAL N N 121.968 0.000 1 874 89 89 LYS HA H 4.699 0.036 1 875 89 89 LYS HB2 H 1.957 0.007 1 876 89 89 LYS HB3 H 1.812 0.015 1 877 89 89 LYS HD2 H 1.763 0.040 2 878 89 89 LYS HD3 H 1.763 0.040 2 879 89 89 LYS HE2 H 3.082 0.005 2 880 89 89 LYS HE3 H 3.082 0.005 2 881 89 89 LYS HG2 H 1.564 0.029 1 882 89 89 LYS HG3 H 1.492 0.018 1 883 89 89 LYS CA C 55.589 0.016 1 884 89 89 LYS CB C 34.596 0.033 1 885 89 89 LYS CD C 28.904 0.239 1 886 89 89 LYS CE C 42.345 0.000 1 887 89 89 LYS CG C 24.620 0.001 1 888 90 90 ASP H H 8.535 0.000 1 889 90 90 ASP HA H 4.578 0.002 1 890 90 90 ASP HB2 H 2.955 0.008 1 891 90 90 ASP HB3 H 2.787 0.007 1 892 90 90 ASP CA C 54.197 0.117 1 893 90 90 ASP CB C 40.226 0.004 1 894 90 90 ASP N N 121.828 0.000 1 895 91 91 ASP H H 8.354 0.000 1 896 91 91 ASP HA H 4.231 0.000 1 897 91 91 ASP HB2 H 3.016 0.002 1 898 91 91 ASP HB3 H 2.979 0.027 1 899 91 91 ASP CA C 55.745 0.000 1 900 91 91 ASP CB C 39.988 0.003 1 901 91 91 ASP N N 112.334 0.000 1 902 92 92 ILE H H 7.701 0.000 1 903 92 92 ILE HA H 4.902 0.001 1 904 92 92 ILE HB H 1.937 0.000 1 905 92 92 ILE HD1 H 0.877 0.008 1 906 92 92 ILE HG12 H 1.655 0.010 1 907 92 92 ILE HG13 H 0.944 0.006 1 908 92 92 ILE HG2 H 0.783 0.000 1 909 92 92 ILE CA C 60.042 0.017 1 910 92 92 ILE CB C 40.254 0.000 1 911 92 92 ILE CD1 C 13.540 0.000 1 912 92 92 ILE CG1 C 27.361 0.067 1 913 92 92 ILE CG2 C 17.894 0.000 1 914 92 92 ILE N N 118.676 0.000 1 915 93 93 PHE H H 9.203 0.000 1 916 93 93 PHE HA H 5.326 0.017 1 917 93 93 PHE HB2 H 3.070 0.000 1 918 93 93 PHE HB3 H 2.883 0.000 1 919 93 93 PHE HD1 H 7.049 0.001 3 920 93 93 PHE HD2 H 7.049 0.001 3 921 93 93 PHE HE1 H 6.810 0.004 3 922 93 93 PHE HE2 H 6.810 0.004 3 923 93 93 PHE HZ H 6.264 0.000 1 924 93 93 PHE CA C 53.501 0.011 1 925 93 93 PHE CB C 40.693 0.000 1 926 93 93 PHE CD1 C 130.149 0.000 3 927 93 93 PHE CD2 C 130.149 0.000 3 928 93 93 PHE CE1 C 131.033 0.000 3 929 93 93 PHE CE2 C 131.033 0.000 3 930 93 93 PHE CZ C 128.755 0.000 1 931 93 93 PHE N N 128.722 0.000 1 932 94 94 ARG H H 8.564 0.000 1 933 94 94 ARG HA H 5.243 0.009 1 934 94 94 ARG HB2 H 1.973 0.006 1 935 94 94 ARG HB3 H 1.650 0.017 1 936 94 94 ARG HD2 H 3.452 0.007 1 937 94 94 ARG HD3 H 3.395 0.015 1 938 94 94 ARG CA C 55.297 0.077 1 939 94 94 ARG CB C 30.842 0.013 1 940 94 94 ARG CD C 43.167 0.003 1 941 94 94 ARG N N 128.659 0.000 1 942 95 95 ILE H H 8.524 0.000 1 943 95 95 ILE HA H 5.357 0.006 1 944 95 95 ILE HB H 1.742 0.000 1 945 95 95 ILE HD1 H 0.801 0.013 1 946 95 95 ILE HG12 H 1.353 0.000 2 947 95 95 ILE HG13 H 1.353 0.000 2 948 95 95 ILE HG2 H 0.373 0.009 1 949 95 95 ILE CA C 58.439 0.031 1 950 95 95 ILE CB C 42.421 0.000 1 951 95 95 ILE CD1 C 15.119 0.000 1 952 95 95 ILE CG1 C 25.836 0.000 1 953 95 95 ILE CG2 C 18.018 0.000 1 954 95 95 ILE N N 114.673 0.000 1 955 96 96 TYR H H 9.184 0.000 1 956 96 96 TYR HA H 5.289 0.003 1 957 96 96 TYR HB2 H 2.703 0.000 1 958 96 96 TYR HB3 H 2.551 0.000 1 959 96 96 TYR HD1 H 6.755 0.003 3 960 96 96 TYR HD2 H 6.755 0.003 3 961 96 96 TYR HE1 H 6.195 0.003 3 962 96 96 TYR HE2 H 6.195 0.003 3 963 96 96 TYR CA C 56.997 0.036 1 964 96 96 TYR CB C 40.868 0.023 1 965 96 96 TYR CD1 C 132.929 0.000 3 966 96 96 TYR CD2 C 132.929 0.000 3 967 96 96 TYR CE1 C 117.973 0.000 3 968 96 96 TYR CE2 C 117.973 0.000 3 969 96 96 TYR N N 121.300 0.000 1 970 97 97 ILE H H 9.917 0.000 1 971 97 97 ILE HA H 4.951 0.000 1 972 97 97 ILE HB H 1.736 0.000 1 973 97 97 ILE HD1 H 0.524 0.000 1 974 97 97 ILE HG12 H 1.118 0.000 2 975 97 97 ILE HG13 H 1.118 0.000 2 976 97 97 ILE HG2 H 0.547 0.000 1 977 97 97 ILE CA C 59.649 0.000 1 978 97 97 ILE CB C 39.017 0.000 1 979 97 97 ILE CD1 C 13.062 0.000 1 980 97 97 ILE CG1 C 27.395 0.000 1 981 97 97 ILE CG2 C 19.687 0.000 1 982 97 97 ILE N N 128.092 0.000 1 983 98 98 LYS H H 8.661 0.000 1 984 98 98 LYS HA H 4.951 0.004 1 985 98 98 LYS HB2 H 2.028 0.005 1 986 98 98 LYS HB3 H 1.658 0.000 1 987 98 98 LYS HD2 H 1.588 0.006 1 988 98 98 LYS HD3 H 1.516 0.004 1 989 98 98 LYS HE2 H 2.784 0.008 1 990 98 98 LYS HE3 H 2.484 0.004 1 991 98 98 LYS HG2 H 1.479 0.012 1 992 98 98 LYS HG3 H 1.232 0.010 1 993 98 98 LYS CA C 54.575 0.088 1 994 98 98 LYS CB C 36.510 0.006 1 995 98 98 LYS CD C 29.454 0.009 1 996 98 98 LYS CE C 41.701 0.000 1 997 98 98 LYS CG C 25.776 0.002 1 998 98 98 LYS N N 123.710 0.000 1 999 99 99 GLU H H 9.164 0.000 1 1000 99 99 GLU HA H 4.375 0.009 1 1001 99 99 GLU HB2 H 2.204 0.003 1 1002 99 99 GLU HB3 H 1.975 0.004 1 1003 99 99 GLU HG2 H 2.279 0.000 2 1004 99 99 GLU HG3 H 2.279 0.000 2 1005 99 99 GLU CA C 57.766 0.077 1 1006 99 99 GLU CB C 31.097 0.001 1 1007 99 99 GLU CG C 38.021 0.000 1 1008 99 99 GLU N N 124.588 0.000 1 1009 100 100 LYS H H 7.834 0.000 1 1010 100 100 LYS HA H 4.151 0.017 1 1011 100 100 LYS HB2 H 1.788 0.008 1 1012 100 100 LYS HB3 H 1.514 0.008 1 1013 100 100 LYS HD2 H 1.587 0.007 2 1014 100 100 LYS HD3 H 1.587 0.007 2 1015 100 100 LYS HE2 H 2.825 0.000 2 1016 100 100 LYS HE3 H 2.825 0.000 2 1017 100 100 LYS HG2 H 1.265 0.010 1 1018 100 100 LYS HG3 H 1.185 0.009 1 1019 100 100 LYS CA C 58.111 0.038 1 1020 100 100 LYS CB C 34.034 0.034 1 1021 100 100 LYS CD C 29.503 0.000 1 1022 100 100 LYS CE C 41.949 0.000 1 1023 100 100 LYS CG C 25.316 0.001 1 1024 100 100 LYS N N 128.282 0.000 1 stop_ save_