data_11469 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the plant homeodomain (PHD) of the E3 SUMO ligase Siz1 from rice ; _BMRB_accession_number 11469 _BMRB_flat_file_name bmr11469.str _Entry_type original _Submission_date 2012-01-11 _Accession_date 2012-01-13 _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 Shindo Heisaburo . . 2 Tsuchiya Wataru . . 3 Suzuki Rintaro . . 4 Yamazaki Toshimasa . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 396 "13C chemical shifts" 308 "15N chemical shifts" 72 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-13 original author . stop_ _Original_release_date 2012-08-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'PHD finger of the SUMO ligase Siz/PIAS family in rice reveals specific binding for methylated histone H3 at lysine 4 and arginine 2' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22626555 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shindo Heisaburo . . 2 Suzuki Rintaro . . 3 Tsuchiya Wataru . . 4 Taichi Misako . . 5 Nishiuchi Yuji . . 6 Yamazaki Toshimasa . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_volume 586 _Journal_issue 13 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1783 _Page_last 1789 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'the plant homeodomain (PHD) of the E3 SUMO ligase Siz1 from rice' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'ZINC ION_1' $ZN 'ZINC ION_2' $ZN 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 7671.758 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; GSDSFQPEAKVRCICSSTMV NDSMIQCEDQRCQVWQHLNC VLIPDKPGESAEVPPVFYCE LCRLSRAD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 105 GLY 2 106 SER 3 107 ASP 4 108 SER 5 109 PHE 6 110 GLN 7 111 PRO 8 112 GLU 9 113 ALA 10 114 LYS 11 115 VAL 12 116 ARG 13 117 CYS 14 118 ILE 15 119 CYS 16 120 SER 17 121 SER 18 122 THR 19 123 MET 20 124 VAL 21 125 ASN 22 126 ASP 23 127 SER 24 128 MET 25 129 ILE 26 130 GLN 27 131 CYS 28 132 GLU 29 133 ASP 30 134 GLN 31 135 ARG 32 136 CYS 33 137 GLN 34 138 VAL 35 139 TRP 36 140 GLN 37 141 HIS 38 142 LEU 39 143 ASN 40 144 CYS 41 145 VAL 42 146 LEU 43 147 ILE 44 148 PRO 45 149 ASP 46 150 LYS 47 151 PRO 48 152 GLY 49 153 GLU 50 154 SER 51 155 ALA 52 156 GLU 53 157 VAL 54 158 PRO 55 159 PRO 56 160 VAL 57 161 PHE 58 162 TYR 59 163 CYS 60 164 GLU 61 165 LEU 62 166 CYS 63 167 ARG 64 168 LEU 65 169 SER 66 170 ARG 67 171 ALA 68 172 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-21 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 2RSD "Solution Structure Of The Plant Homeodomain (Phd) Of The E3 Sumo Ligase Siz1 From Rice" 100.00 68 100.00 100.00 1.32e-41 DBJ BAF16431 "Os05g0125000 [Oryza sativa Japonica Group]" 97.06 875 100.00 100.00 2.30e-37 DBJ BAG97182 "unnamed protein product [Oryza sativa Japonica Group]" 97.06 875 100.00 100.00 2.30e-37 DBJ BAS92058 "Os05g0125000 [Oryza sativa Japonica Group]" 97.06 875 100.00 100.00 2.30e-37 GB AAT39226 "putative DNA-binding protein [Oryza sativa Japonica Group]" 97.06 875 100.00 100.00 2.30e-37 GB EEC78434 "hypothetical protein OsI_18272 [Oryza sativa Indica Group]" 97.06 924 100.00 100.00 2.59e-37 GB EEE62174 "hypothetical protein OsJ_16961 [Oryza sativa Japonica Group]" 97.06 913 100.00 100.00 2.17e-37 REF NP_001054517 "Os05g0125000 [Oryza sativa Japonica Group]" 97.06 875 100.00 100.00 2.30e-37 SP Q6L4L4 "RecName: Full=E3 SUMO-protein ligase SIZ1" 97.06 875 100.00 100.00 2.30e-37 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . 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 $entity_1 'Oryza sativa subsp. japonica' 39947 Eukaryota Viridiplantae Oryza 'Oryza sativa' 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 $entity_1 'recombinant technology' E.coli Escherichia coli BL21(DE3) pGEX-4T-3 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 . mM 0.5 1.0 '[U-13C; U-15N]' 'ZINC ION' . mM 1.0 2.0 'natural abundance' 'sodium chloride' 100 mM . . 'natural abundance' 'potassium phosphate' 10 mM . . 'natural abundance' DTT 5 mM . . 'natural abundance' H2O 92 % . . . D2O 8 % . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 . mM 0.5 1.0 '[U-13C; U-15N]' 'ZINC ION' . mM 1.0 2.0 'natural abundance' 'sodium chloride' 100 mM . . 'natural abundance' 'potassium phosphate' 10 mM . . 'natural abundance' DTT 5 mM . . 'natural abundance' D2O 100 % . . . stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 'released at Feb 10, 2006' loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version 1.01F loop_ _Vendor _Address _Electronic_address 'Shen, Delaglio, Cornilescu and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_AQUA _Saveframe_category software _Name AQUA _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Rullmann, Doreleijers and Kaptein' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version 3.5.4 loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _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_2 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_HCABGCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCABGCO' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_15N-separated_NOESY-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY-HSQC' _Sample_label $sample_1 save_ save_3D_13C/15N-separated_NOESY-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C/15N-separated NOESY-HSQC' _Sample_label $sample_1 save_ save_4D_13C/13C-separated_NOESY-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C/13C-separated NOESY-HSQC' _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 7.0 . 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 TSP C 13 'methyl carbons' ppm 0 external direct . . . 1 TSP H 1 'methyl protons' ppm 0 external direct . . . 1 'ammonium hydroxide' N 15 nitrogen ppm 0 external direct . . . 1 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 'Assignment errors and figures of merit represent SDev values and assignment numbers in chemical shift list of Sparky, respectively.' loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HCABGCO' '3D HCCH-COSY' '3D 15N-separated NOESY-HSQC' '3D 13C/15N-separated NOESY-HSQC' '4D 13C/13C-separated NOESY-HSQC' 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 entity_1 _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 1 105 1 GLY HA2 H 3.880 0.006 2 2 105 1 GLY HA3 H 3.880 0.006 2 3 105 1 GLY C C 170.580 . 1 4 105 1 GLY CA C 43.113 0.064 1 5 106 2 SER HA H 4.483 0.003 1 6 106 2 SER HB2 H 3.886 0.003 2 7 106 2 SER HB3 H 3.847 0.001 2 8 106 2 SER C C 173.995 . 1 9 106 2 SER CA C 58.218 0.069 1 10 106 2 SER CB C 63.379 0.073 1 11 107 3 ASP H H 8.536 0.007 1 12 107 3 ASP HA H 4.622 0.008 1 13 107 3 ASP HB2 H 2.657 0.005 2 14 107 3 ASP HB3 H 2.657 0.005 2 15 107 3 ASP C C 175.906 0.010 1 16 107 3 ASP CA C 54.107 0.063 1 17 107 3 ASP CB C 40.881 0.040 1 18 107 3 ASP CG C 180.051 . 1 19 107 3 ASP N N 121.988 0.023 1 20 108 4 SER H H 8.130 0.004 1 21 108 4 SER HA H 4.337 0.007 1 22 108 4 SER HB2 H 3.751 0.005 2 23 108 4 SER HB3 H 3.720 0.002 2 24 108 4 SER C C 173.596 0.028 1 25 108 4 SER CA C 58.027 0.073 1 26 108 4 SER CB C 63.397 0.058 1 27 108 4 SER N N 115.386 0.066 1 28 109 5 PHE H H 8.199 0.004 1 29 109 5 PHE HA H 4.430 0.014 1 30 109 5 PHE HB2 H 2.966 0.004 2 31 109 5 PHE HB3 H 2.897 0.003 2 32 109 5 PHE HD1 H 7.006 0.010 3 33 109 5 PHE HD2 H 7.006 0.010 3 34 109 5 PHE C C 174.786 0.010 1 35 109 5 PHE CA C 57.637 0.049 1 36 109 5 PHE CB C 39.147 0.062 1 37 109 5 PHE CD1 C 131.431 0.076 3 38 109 5 PHE CD2 C 131.431 0.076 3 39 109 5 PHE N N 122.437 0.017 1 40 110 6 GLN H H 7.956 0.005 1 41 110 6 GLN HA H 4.538 0.007 1 42 110 6 GLN HB2 H 1.815 0.011 2 43 110 6 GLN HB3 H 2.029 0.007 2 44 110 6 GLN HG2 H 2.292 0.010 2 45 110 6 GLN HG3 H 2.292 0.010 2 46 110 6 GLN HE21 H 6.838 0.002 2 47 110 6 GLN HE22 H 7.497 0.005 2 48 110 6 GLN C C 173.179 . 1 49 110 6 GLN CA C 52.912 0.054 1 50 110 6 GLN CB C 28.899 0.096 1 51 110 6 GLN CG C 33.067 0.060 1 52 110 6 GLN CD C 180.285 . 1 53 110 6 GLN N N 124.220 0.039 1 54 110 6 GLN NE2 N 112.549 0.032 1 55 111 7 PRO HA H 4.290 0.008 1 56 111 7 PRO HB2 H 1.913 . 2 57 111 7 PRO HB3 H 2.259 0.005 2 58 111 7 PRO HG2 H 1.985 0.002 2 59 111 7 PRO HG3 H 1.958 0.004 2 60 111 7 PRO HD2 H 3.613 0.011 2 61 111 7 PRO HD3 H 3.613 0.011 2 62 111 7 PRO C C 176.601 0.016 1 63 111 7 PRO CA C 63.226 0.102 1 64 111 7 PRO CB C 31.787 0.040 1 65 111 7 PRO CG C 27.110 0.063 1 66 111 7 PRO CD C 50.332 0.056 1 67 112 8 GLU H H 8.494 0.003 1 68 112 8 GLU HA H 4.191 0.011 1 69 112 8 GLU HB2 H 1.938 0.004 2 70 112 8 GLU HB3 H 2.030 0.006 2 71 112 8 GLU HG2 H 2.240 0.009 2 72 112 8 GLU HG3 H 2.240 0.009 2 73 112 8 GLU C C 175.755 0.008 1 74 112 8 GLU CA C 56.185 0.071 1 75 112 8 GLU CB C 29.650 0.083 1 76 112 8 GLU CG C 36.075 0.081 1 77 112 8 GLU CD C 183.910 . 1 78 112 8 GLU N N 119.738 0.022 1 79 113 9 ALA H H 8.120 0.004 1 80 113 9 ALA HA H 4.304 0.007 1 81 113 9 ALA HB H 1.096 0.007 1 82 113 9 ALA C C 176.331 0.012 1 83 113 9 ALA CA C 52.026 0.072 1 84 113 9 ALA CB C 18.797 0.083 1 85 113 9 ALA N N 125.655 0.037 1 86 114 10 LYS H H 8.752 0.004 1 87 114 10 LYS HA H 4.490 0.010 1 88 114 10 LYS HB2 H 1.938 0.009 2 89 114 10 LYS HB3 H 1.849 0.009 2 90 114 10 LYS HG2 H 1.454 0.005 2 91 114 10 LYS HG3 H 1.400 0.002 2 92 114 10 LYS HD2 H 1.725 0.007 2 93 114 10 LYS HD3 H 1.725 0.007 2 94 114 10 LYS HE2 H 2.980 0.004 2 95 114 10 LYS HE3 H 2.980 0.004 2 96 114 10 LYS C C 174.486 0.006 1 97 114 10 LYS CA C 55.238 0.055 1 98 114 10 LYS CB C 33.400 0.084 1 99 114 10 LYS CG C 24.486 0.064 1 100 114 10 LYS CD C 28.866 0.099 1 101 114 10 LYS CE C 41.693 0.043 1 102 114 10 LYS N N 123.049 0.036 1 103 115 11 VAL H H 8.378 0.006 1 104 115 11 VAL HA H 4.512 0.008 1 105 115 11 VAL HB H 1.882 0.009 1 106 115 11 VAL HG1 H 0.614 0.008 2 107 115 11 VAL HG2 H 0.699 0.007 2 108 115 11 VAL C C 175.514 0.001 1 109 115 11 VAL CA C 61.221 0.084 1 110 115 11 VAL CB C 32.201 0.077 1 111 115 11 VAL CG1 C 20.436 0.077 2 112 115 11 VAL CG2 C 21.557 0.119 2 113 115 11 VAL N N 125.023 0.052 1 114 116 12 ARG H H 8.608 0.003 1 115 116 12 ARG HA H 4.278 0.010 1 116 116 12 ARG HB2 H 2.047 0.007 2 117 116 12 ARG HB3 H 1.500 0.012 2 118 116 12 ARG HG2 H 1.787 0.013 2 119 116 12 ARG HG3 H 1.425 0.007 2 120 116 12 ARG HD2 H 3.258 0.009 2 121 116 12 ARG HD3 H 3.145 0.006 2 122 116 12 ARG HE H 7.364 0.006 1 123 116 12 ARG C C 172.295 0.021 1 124 116 12 ARG CA C 56.460 0.095 1 125 116 12 ARG CB C 29.661 0.083 1 126 116 12 ARG CG C 26.750 0.055 1 127 116 12 ARG CD C 42.461 0.121 1 128 116 12 ARG CZ C 159.040 0.025 1 129 116 12 ARG N N 130.940 0.041 1 130 116 12 ARG NE N 84.113 0.064 1 131 117 13 CYS H H 8.961 0.004 1 132 117 13 CYS HA H 4.664 0.011 1 133 117 13 CYS HB2 H 2.476 0.005 2 134 117 13 CYS HB3 H 3.487 0.007 2 135 117 13 CYS C C 175.421 0.017 1 136 117 13 CYS CA C 57.687 0.100 1 137 117 13 CYS CB C 30.013 0.064 1 138 117 13 CYS N N 127.666 0.055 1 139 118 14 ILE H H 9.354 0.004 1 140 118 14 ILE HA H 4.406 0.011 1 141 118 14 ILE HB H 2.124 0.006 1 142 118 14 ILE HG12 H 1.203 0.010 2 143 118 14 ILE HG13 H 1.446 0.017 2 144 118 14 ILE HG2 H 1.039 0.010 1 145 118 14 ILE HD1 H 0.975 0.011 1 146 118 14 ILE C C 176.723 0.018 1 147 118 14 ILE CA C 62.800 0.097 1 148 118 14 ILE CB C 38.113 0.052 1 149 118 14 ILE CG1 C 26.821 0.068 1 150 118 14 ILE CG2 C 18.557 0.076 1 151 118 14 ILE CD1 C 14.030 0.065 1 152 118 14 ILE N N 121.912 0.046 1 153 119 15 CYS H H 7.433 0.004 1 154 119 15 CYS HA H 4.917 0.006 1 155 119 15 CYS HB2 H 3.381 0.008 2 156 119 15 CYS HB3 H 3.217 0.009 2 157 119 15 CYS C C 175.196 0.015 1 158 119 15 CYS CA C 57.267 0.063 1 159 119 15 CYS CB C 30.981 0.087 1 160 119 15 CYS N N 120.312 0.034 1 161 120 16 SER H H 8.220 0.004 1 162 120 16 SER HA H 4.453 0.005 1 163 120 16 SER HB2 H 4.118 0.007 2 164 120 16 SER HB3 H 3.990 0.011 2 165 120 16 SER C C 173.815 0.012 1 166 120 16 SER CA C 58.882 0.052 1 167 120 16 SER CB C 63.103 0.074 1 168 120 16 SER N N 112.475 0.043 1 169 121 17 SER H H 8.559 0.004 1 170 121 17 SER HA H 4.893 0.005 1 171 121 17 SER HB2 H 3.896 0.009 2 172 121 17 SER HB3 H 4.101 0.011 2 173 121 17 SER C C 176.303 0.015 1 174 121 17 SER CA C 56.442 0.095 1 175 121 17 SER CB C 63.907 0.084 1 176 121 17 SER N N 118.155 0.048 1 177 122 18 THR H H 8.840 0.006 1 178 122 18 THR HA H 4.441 0.005 1 179 122 18 THR HB H 4.670 0.006 1 180 122 18 THR HG2 H 1.229 0.006 1 181 122 18 THR C C 173.128 0.010 1 182 122 18 THR CA C 60.267 0.062 1 183 122 18 THR CB C 67.841 0.056 1 184 122 18 THR CG2 C 21.451 0.074 1 185 122 18 THR N N 118.186 0.054 1 186 123 19 MET H H 7.928 0.004 1 187 123 19 MET HA H 4.369 0.007 1 188 123 19 MET HB2 H 1.914 0.003 2 189 123 19 MET HB3 H 1.880 0.002 2 190 123 19 MET HG2 H 2.551 0.003 2 191 123 19 MET HG3 H 2.509 0.003 2 192 123 19 MET HE H 2.032 0.006 1 193 123 19 MET C C 175.681 0.024 1 194 123 19 MET CA C 55.285 0.063 1 195 123 19 MET CB C 32.984 0.060 1 196 123 19 MET CG C 31.674 0.077 1 197 123 19 MET CE C 16.765 0.096 1 198 123 19 MET N N 120.512 0.029 1 199 124 20 VAL H H 8.484 0.003 1 200 124 20 VAL HA H 4.086 0.006 1 201 124 20 VAL HB H 1.890 0.007 1 202 124 20 VAL HG1 H 0.703 0.009 2 203 124 20 VAL HG2 H 0.758 0.008 2 204 124 20 VAL C C 175.416 0.021 1 205 124 20 VAL CA C 62.064 0.045 1 206 124 20 VAL CB C 31.977 0.066 1 207 124 20 VAL CG1 C 21.276 0.065 2 208 124 20 VAL CG2 C 20.898 0.062 2 209 124 20 VAL N N 123.485 0.024 1 210 125 21 ASN H H 7.861 0.005 1 211 125 21 ASN HA H 4.786 0.004 1 212 125 21 ASN HB2 H 3.069 0.007 2 213 125 21 ASN HB3 H 2.702 0.009 2 214 125 21 ASN HD21 H 6.488 0.005 2 215 125 21 ASN HD22 H 7.252 0.004 2 216 125 21 ASN C C 173.723 0.017 1 217 125 21 ASN CA C 51.441 0.048 1 218 125 21 ASN CB C 39.259 0.063 1 219 125 21 ASN CG C 175.613 0.013 1 220 125 21 ASN N N 125.095 0.025 1 221 125 21 ASN ND2 N 109.873 0.028 1 222 126 22 ASP H H 8.029 0.003 1 223 126 22 ASP HA H 4.484 0.008 1 224 126 22 ASP HB2 H 2.702 0.010 2 225 126 22 ASP HB3 H 2.702 0.010 2 226 126 22 ASP C C 176.145 0.017 1 227 126 22 ASP CA C 54.546 0.050 1 228 126 22 ASP CB C 40.944 0.073 1 229 126 22 ASP CG C 180.342 . 1 230 126 22 ASP N N 115.589 0.020 1 231 127 23 SER H H 8.419 0.003 1 232 127 23 SER HA H 4.761 0.006 1 233 127 23 SER HB2 H 3.837 0.008 2 234 127 23 SER HB3 H 3.696 0.007 2 235 127 23 SER C C 172.960 0.001 1 236 127 23 SER CA C 56.657 0.048 1 237 127 23 SER CB C 63.297 0.070 1 238 127 23 SER N N 116.749 0.044 1 239 128 24 MET H H 8.649 0.004 1 240 128 24 MET HA H 5.552 0.007 1 241 128 24 MET HB2 H 2.052 0.010 2 242 128 24 MET HB3 H 2.307 0.009 2 243 128 24 MET HG2 H 2.559 0.004 2 244 128 24 MET HG3 H 2.505 0.008 2 245 128 24 MET HE H 1.610 0.008 1 246 128 24 MET C C 174.374 0.008 1 247 128 24 MET CA C 52.933 0.068 1 248 128 24 MET CB C 35.781 0.076 1 249 128 24 MET CG C 32.006 0.093 1 250 128 24 MET CE C 15.920 0.106 1 251 128 24 MET N N 123.217 0.029 1 252 129 25 ILE H H 9.365 0.005 1 253 129 25 ILE HA H 4.567 0.006 1 254 129 25 ILE HB H 1.275 0.010 1 255 129 25 ILE HG12 H 0.410 0.008 2 256 129 25 ILE HG13 H 1.236 0.009 2 257 129 25 ILE HG2 H 0.356 0.008 1 258 129 25 ILE HD1 H -0.002 0.010 1 259 129 25 ILE C C 170.382 0.001 1 260 129 25 ILE CA C 59.876 0.068 1 261 129 25 ILE CB C 42.107 0.076 1 262 129 25 ILE CG1 C 28.217 0.057 1 263 129 25 ILE CG2 C 14.190 0.114 1 264 129 25 ILE CD1 C 13.706 0.066 1 265 129 25 ILE N N 121.039 0.037 1 266 130 26 GLN H H 7.729 0.003 1 267 130 26 GLN HA H 4.389 0.009 1 268 130 26 GLN HB2 H -0.969 0.012 2 269 130 26 GLN HB3 H 1.025 0.011 2 270 130 26 GLN HG2 H 1.705 0.011 2 271 130 26 GLN HG3 H 0.544 0.010 2 272 130 26 GLN HE21 H 6.681 0.004 2 273 130 26 GLN HE22 H 7.112 0.003 2 274 130 26 GLN C C 174.767 0.003 1 275 130 26 GLN CA C 52.904 0.048 1 276 130 26 GLN CB C 29.063 0.062 1 277 130 26 GLN CG C 32.364 0.108 1 278 130 26 GLN CD C 179.861 0.001 1 279 130 26 GLN N N 128.364 0.021 1 280 130 26 GLN NE2 N 110.947 0.049 1 281 131 27 CYS H H 9.069 0.004 1 282 131 27 CYS HA H 4.153 0.009 1 283 131 27 CYS HB2 H 2.724 0.010 2 284 131 27 CYS HB3 H 3.114 0.008 2 285 131 27 CYS C C 176.207 0.003 1 286 131 27 CYS CA C 60.929 0.058 1 287 131 27 CYS CB C 30.767 0.058 1 288 131 27 CYS N N 128.200 0.032 1 289 132 28 GLU H H 8.683 0.003 1 290 132 28 GLU HA H 3.974 0.008 1 291 132 28 GLU HB2 H 1.434 0.007 2 292 132 28 GLU HB3 H 1.997 0.008 2 293 132 28 GLU HG2 H 2.584 0.008 2 294 132 28 GLU HG3 H 2.154 0.007 2 295 132 28 GLU C C 177.139 . 1 296 132 28 GLU CA C 57.340 0.083 1 297 132 28 GLU CB C 28.874 0.101 1 298 132 28 GLU CG C 37.610 0.077 1 299 132 28 GLU CD C 183.947 0.002 1 300 132 28 GLU N N 127.265 0.046 1 301 133 29 ASP H H 8.760 0.004 1 302 133 29 ASP HA H 4.684 0.007 1 303 133 29 ASP HB2 H 2.490 0.012 2 304 133 29 ASP HB3 H 3.764 0.014 2 305 133 29 ASP C C 178.555 0.004 1 306 133 29 ASP CA C 55.372 0.073 1 307 133 29 ASP CB C 43.453 0.081 1 308 133 29 ASP CG C 180.460 0.013 1 309 133 29 ASP N N 124.214 0.037 1 310 134 30 GLN H H 9.127 0.004 1 311 134 30 GLN HA H 3.946 0.010 1 312 134 30 GLN HB2 H 2.178 0.006 2 313 134 30 GLN HB3 H 2.060 0.006 2 314 134 30 GLN HG2 H 2.462 0.009 2 315 134 30 GLN HG3 H 2.462 0.009 2 316 134 30 GLN HE21 H 6.865 0.004 2 317 134 30 GLN HE22 H 7.549 0.001 2 318 134 30 GLN C C 176.490 0.006 1 319 134 30 GLN CA C 58.057 0.090 1 320 134 30 GLN CB C 28.296 0.070 1 321 134 30 GLN CG C 33.932 0.053 1 322 134 30 GLN CD C 179.824 . 1 323 134 30 GLN N N 128.037 0.024 1 324 134 30 GLN NE2 N 112.957 0.037 1 325 135 31 ARG H H 8.845 0.003 1 326 135 31 ARG HA H 4.222 0.005 1 327 135 31 ARG HB2 H 1.724 0.011 2 328 135 31 ARG HB3 H 1.900 0.010 2 329 135 31 ARG HG2 H 1.646 0.018 2 330 135 31 ARG HG3 H 1.646 0.018 2 331 135 31 ARG HD2 H 3.205 0.009 2 332 135 31 ARG HD3 H 3.104 0.016 2 333 135 31 ARG C C 175.089 0.014 1 334 135 31 ARG CA C 56.305 0.075 1 335 135 31 ARG CB C 29.615 0.068 1 336 135 31 ARG CG C 26.758 0.072 1 337 135 31 ARG CD C 42.998 0.046 1 338 135 31 ARG N N 118.118 0.037 1 339 136 32 CYS H H 8.039 0.004 1 340 136 32 CYS HA H 4.341 0.007 1 341 136 32 CYS HB2 H 2.578 0.006 2 342 136 32 CYS HB3 H 3.043 0.011 2 343 136 32 CYS C C 174.518 0.004 1 344 136 32 CYS CA C 60.521 0.081 1 345 136 32 CYS CB C 32.893 0.081 1 346 136 32 CYS N N 123.996 0.045 1 347 137 33 GLN H H 7.424 0.002 1 348 137 33 GLN HA H 4.304 0.008 1 349 137 33 GLN HB2 H 2.219 0.009 2 350 137 33 GLN HB3 H 2.219 0.009 2 351 137 33 GLN HG2 H 2.243 0.007 2 352 137 33 GLN HG3 H 2.086 0.007 2 353 137 33 GLN HE21 H 6.812 0.004 2 354 137 33 GLN HE22 H 7.471 0.004 2 355 137 33 GLN C C 175.392 0.006 1 356 137 33 GLN CA C 56.880 0.086 1 357 137 33 GLN CB C 27.100 0.106 1 358 137 33 GLN CG C 34.307 0.081 1 359 137 33 GLN CD C 180.709 . 1 360 137 33 GLN N N 106.575 0.025 1 361 137 33 GLN NE2 N 112.905 0.051 1 362 138 34 VAL H H 8.190 0.004 1 363 138 34 VAL HA H 4.528 0.009 1 364 138 34 VAL HB H 2.308 0.006 1 365 138 34 VAL HG1 H 1.193 0.008 2 366 138 34 VAL HG2 H 1.093 0.010 2 367 138 34 VAL C C 174.127 0.007 1 368 138 34 VAL CA C 62.915 0.072 1 369 138 34 VAL CB C 32.986 0.077 1 370 138 34 VAL CG1 C 21.883 0.092 2 371 138 34 VAL CG2 C 18.586 0.110 2 372 138 34 VAL N N 117.359 0.045 1 373 139 35 TRP H H 8.832 0.004 1 374 139 35 TRP HA H 5.108 0.009 1 375 139 35 TRP HB2 H 2.881 0.010 2 376 139 35 TRP HB3 H 2.942 0.006 2 377 139 35 TRP HD1 H 7.350 0.010 1 378 139 35 TRP HE1 H 10.201 0.004 1 379 139 35 TRP HE3 H 7.239 0.011 1 380 139 35 TRP HZ2 H 7.307 0.007 1 381 139 35 TRP HZ3 H 6.862 0.010 1 382 139 35 TRP HH2 H 7.105 0.009 1 383 139 35 TRP C C 175.324 . 1 384 139 35 TRP CA C 55.922 0.069 1 385 139 35 TRP CB C 31.023 0.091 1 386 139 35 TRP CD1 C 127.420 0.050 1 387 139 35 TRP CE3 C 119.677 0.113 1 388 139 35 TRP CZ2 C 114.980 0.051 1 389 139 35 TRP CZ3 C 121.394 0.063 1 390 139 35 TRP CH2 C 124.442 0.065 1 391 139 35 TRP N N 119.308 0.047 1 392 139 35 TRP NE1 N 130.288 0.067 1 393 140 36 GLN H H 9.411 0.003 1 394 140 36 GLN HA H 4.430 0.007 1 395 140 36 GLN HB2 H 1.833 0.007 2 396 140 36 GLN HB3 H 2.578 0.008 2 397 140 36 GLN HG2 H 2.423 0.007 2 398 140 36 GLN HG3 H 2.166 0.009 2 399 140 36 GLN HE21 H 7.625 0.004 2 400 140 36 GLN HE22 H 8.175 0.003 2 401 140 36 GLN C C 174.596 0.004 1 402 140 36 GLN CA C 53.833 0.050 1 403 140 36 GLN CB C 32.349 0.099 1 404 140 36 GLN CG C 34.081 0.079 1 405 140 36 GLN CD C 178.808 0.004 1 406 140 36 GLN N N 116.867 0.022 1 407 140 36 GLN NE2 N 111.173 0.053 1 408 141 37 HIS H H 9.051 0.002 1 409 141 37 HIS HA H 5.000 0.007 1 410 141 37 HIS HB2 H 4.144 0.008 2 411 141 37 HIS HB3 H 3.649 0.010 2 412 141 37 HIS HD2 H 7.058 0.011 1 413 141 37 HIS HE1 H 7.715 0.012 1 414 141 37 HIS C C 177.062 0.017 1 415 141 37 HIS CA C 57.074 0.046 1 416 141 37 HIS CB C 30.119 0.088 1 417 141 37 HIS CD2 C 117.651 0.092 1 418 141 37 HIS CE1 C 137.537 0.066 1 419 141 37 HIS N N 122.412 0.022 1 420 142 38 LEU H H 8.982 0.004 1 421 142 38 LEU HA H 3.755 0.006 1 422 142 38 LEU HB2 H 1.303 0.008 2 423 142 38 LEU HB3 H 1.557 0.019 2 424 142 38 LEU HG H 1.373 0.011 1 425 142 38 LEU HD1 H 0.770 0.002 2 426 142 38 LEU HD2 H 0.754 0.004 2 427 142 38 LEU C C 177.484 0.020 1 428 142 38 LEU CA C 59.020 0.083 1 429 142 38 LEU CB C 42.193 0.069 1 430 142 38 LEU CG C 27.103 0.087 1 431 142 38 LEU CD1 C 24.869 . 2 432 142 38 LEU CD2 C 24.900 . 2 433 142 38 LEU N N 128.750 0.034 1 434 143 39 ASN H H 9.002 0.003 1 435 143 39 ASN HA H 4.533 0.008 1 436 143 39 ASN HB2 H 2.838 0.004 2 437 143 39 ASN HB3 H 2.788 0.005 2 438 143 39 ASN HD21 H 6.948 0.005 2 439 143 39 ASN HD22 H 7.778 0.003 2 440 143 39 ASN C C 176.409 0.019 1 441 143 39 ASN CA C 54.846 0.061 1 442 143 39 ASN CB C 37.773 0.044 1 443 143 39 ASN CG C 176.690 0.011 1 444 143 39 ASN N N 111.295 0.039 1 445 143 39 ASN ND2 N 112.925 0.036 1 446 144 40 CYS H H 7.461 0.004 1 447 144 40 CYS HA H 4.262 0.006 1 448 144 40 CYS HB2 H 3.203 0.017 2 449 144 40 CYS HB3 H 2.984 0.013 2 450 144 40 CYS C C 176.786 0.022 1 451 144 40 CYS CA C 62.055 0.072 1 452 144 40 CYS CB C 31.141 0.099 1 453 144 40 CYS N N 115.660 0.027 1 454 145 41 VAL H H 7.065 0.003 1 455 145 41 VAL HA H 4.446 0.008 1 456 145 41 VAL HB H 2.488 0.005 1 457 145 41 VAL HG1 H 1.111 0.006 2 458 145 41 VAL HG2 H 0.838 0.009 2 459 145 41 VAL C C 175.639 0.012 1 460 145 41 VAL CA C 62.249 0.082 1 461 145 41 VAL CB C 33.131 0.053 1 462 145 41 VAL CG1 C 22.106 0.094 2 463 145 41 VAL CG2 C 18.032 0.097 2 464 145 41 VAL N N 107.885 0.037 1 465 146 42 LEU H H 8.043 0.004 1 466 146 42 LEU HA H 4.667 0.009 1 467 146 42 LEU HB2 H 1.409 0.014 2 468 146 42 LEU HB3 H 1.606 0.009 2 469 146 42 LEU HG H 1.558 0.009 1 470 146 42 LEU HD1 H 0.829 0.016 2 471 146 42 LEU HD2 H 0.892 0.006 2 472 146 42 LEU C C 174.719 0.015 1 473 146 42 LEU CA C 53.832 0.063 1 474 146 42 LEU CB C 41.786 0.081 1 475 146 42 LEU CG C 26.797 0.077 1 476 146 42 LEU CD1 C 25.687 0.147 2 477 146 42 LEU CD2 C 23.594 0.099 2 478 146 42 LEU N N 124.392 0.068 1 479 147 43 ILE H H 8.203 0.006 1 480 147 43 ILE HA H 4.476 0.011 1 481 147 43 ILE HB H 1.828 0.005 1 482 147 43 ILE HG12 H 1.423 0.011 2 483 147 43 ILE HG13 H 1.130 0.008 2 484 147 43 ILE HG2 H 0.930 0.006 1 485 147 43 ILE HD1 H 0.818 0.007 1 486 147 43 ILE C C 174.667 . 1 487 147 43 ILE CA C 57.699 0.102 1 488 147 43 ILE CB C 38.960 0.049 1 489 147 43 ILE CG1 C 26.808 0.064 1 490 147 43 ILE CG2 C 16.823 0.063 1 491 147 43 ILE CD1 C 12.272 0.098 1 492 147 43 ILE N N 124.268 0.036 1 493 148 44 PRO HA H 4.380 0.010 1 494 148 44 PRO HB2 H 1.953 0.013 2 495 148 44 PRO HB3 H 2.151 0.010 2 496 148 44 PRO HG2 H 2.008 0.010 2 497 148 44 PRO HG3 H 2.008 0.010 2 498 148 44 PRO HD2 H 3.727 0.009 2 499 148 44 PRO HD3 H 3.862 0.009 2 500 148 44 PRO C C 176.228 0.005 1 501 148 44 PRO CA C 62.626 0.104 1 502 148 44 PRO CB C 32.304 0.073 1 503 148 44 PRO CG C 27.160 0.087 1 504 148 44 PRO CD C 50.781 0.068 1 505 149 45 ASP H H 8.672 0.005 1 506 149 45 ASP HA H 4.433 0.005 1 507 149 45 ASP HB2 H 2.686 . 2 508 149 45 ASP HB3 H 2.665 . 2 509 149 45 ASP C C 175.645 0.009 1 510 149 45 ASP CA C 55.294 0.080 1 511 149 45 ASP CB C 41.152 0.069 1 512 149 45 ASP CG C 179.680 . 1 513 149 45 ASP N N 120.937 0.045 1 514 150 46 LYS H H 7.665 0.004 1 515 150 46 LYS HA H 4.705 0.006 1 516 150 46 LYS HB2 H 1.758 0.011 2 517 150 46 LYS HB3 H 1.571 0.011 2 518 150 46 LYS HG2 H 1.378 0.008 2 519 150 46 LYS HG3 H 1.378 0.008 2 520 150 46 LYS HD2 H 1.665 0.004 2 521 150 46 LYS HD3 H 1.665 0.004 2 522 150 46 LYS HE2 H 2.969 0.003 2 523 150 46 LYS HE3 H 2.969 0.003 2 524 150 46 LYS C C 173.357 . 1 525 150 46 LYS CA C 52.944 0.042 1 526 150 46 LYS CB C 33.306 0.095 1 527 150 46 LYS CG C 24.127 0.071 1 528 150 46 LYS CD C 28.793 0.049 1 529 150 46 LYS CE C 41.649 0.022 1 530 150 46 LYS N N 118.255 0.043 1 531 151 47 PRO HA H 4.297 0.007 1 532 151 47 PRO HB2 H 1.889 0.007 2 533 151 47 PRO HB3 H 2.286 0.012 2 534 151 47 PRO HG2 H 2.074 0.003 2 535 151 47 PRO HG3 H 2.074 0.003 2 536 151 47 PRO HD2 H 3.612 0.010 2 537 151 47 PRO HD3 H 3.804 0.008 2 538 151 47 PRO C C 177.606 0.010 1 539 151 47 PRO CA C 63.366 0.055 1 540 151 47 PRO CB C 31.620 0.126 1 541 151 47 PRO CG C 27.010 0.012 1 542 151 47 PRO CD C 50.454 0.097 1 543 152 48 GLY H H 8.730 0.004 1 544 152 48 GLY HA2 H 4.148 0.006 2 545 152 48 GLY HA3 H 3.727 0.007 2 546 152 48 GLY C C 173.935 0.012 1 547 152 48 GLY CA C 44.988 0.046 1 548 152 48 GLY N N 111.231 0.032 1 549 153 49 GLU H H 7.698 0.002 1 550 153 49 GLU HA H 4.511 0.006 1 551 153 49 GLU HB2 H 1.965 0.011 2 552 153 49 GLU HB3 H 2.146 0.011 2 553 153 49 GLU HG2 H 2.223 0.009 2 554 153 49 GLU HG3 H 2.165 0.006 2 555 153 49 GLU C C 175.702 . 1 556 153 49 GLU CA C 55.082 0.059 1 557 153 49 GLU CB C 30.823 0.067 1 558 153 49 GLU CG C 36.303 0.074 1 559 153 49 GLU CD C 183.206 0.006 1 560 153 49 GLU N N 119.502 0.047 1 561 154 50 SER H H 8.486 0.003 1 562 154 50 SER HA H 4.465 0.010 1 563 154 50 SER HB2 H 3.852 0.007 2 564 154 50 SER HB3 H 3.792 0.010 2 565 154 50 SER C C 173.968 . 1 566 154 50 SER CA C 57.877 0.068 1 567 154 50 SER CB C 63.653 0.072 1 568 154 50 SER N N 116.084 0.014 1 569 155 51 ALA H H 8.649 0.004 1 570 155 51 ALA HA H 4.311 0.004 1 571 155 51 ALA HB H 1.174 0.017 1 572 155 51 ALA C C 176.451 0.010 1 573 155 51 ALA CA C 51.630 0.076 1 574 155 51 ALA CB C 19.288 0.102 1 575 155 51 ALA N N 126.762 0.036 1 576 156 52 GLU H H 8.405 0.003 1 577 156 52 GLU HA H 4.265 0.005 1 578 156 52 GLU HB2 H 1.934 0.007 2 579 156 52 GLU HB3 H 1.852 0.004 2 580 156 52 GLU HG2 H 2.224 0.002 2 581 156 52 GLU HG3 H 2.148 0.002 2 582 156 52 GLU C C 175.428 0.013 1 583 156 52 GLU CA C 55.400 0.062 1 584 156 52 GLU CB C 30.446 0.059 1 585 156 52 GLU CG C 35.912 0.093 1 586 156 52 GLU CD C 183.870 . 1 587 156 52 GLU N N 121.542 0.053 1 588 157 53 VAL H H 8.381 0.004 1 589 157 53 VAL HA H 4.147 0.010 1 590 157 53 VAL HB H 1.963 0.006 1 591 157 53 VAL HG1 H 0.916 0.010 2 592 157 53 VAL HG2 H 0.916 0.010 2 593 157 53 VAL C C 174.250 . 1 594 157 53 VAL CA C 59.934 0.072 1 595 157 53 VAL CB C 32.200 0.046 1 596 157 53 VAL CG1 C 20.872 0.073 2 597 157 53 VAL CG2 C 20.872 0.073 2 598 157 53 VAL N N 124.884 0.077 1 599 158 54 PRO HA H 4.766 0.004 1 600 158 54 PRO HB2 H 2.003 0.013 2 601 158 54 PRO HB3 H 2.384 0.009 2 602 158 54 PRO HG2 H 2.218 0.009 2 603 158 54 PRO HG3 H 2.051 0.017 2 604 158 54 PRO HD2 H 3.608 0.009 2 605 158 54 PRO HD3 H 3.956 0.008 2 606 158 54 PRO CA C 61.148 0.048 1 607 158 54 PRO CB C 31.221 0.083 1 608 158 54 PRO CG C 27.025 0.090 1 609 158 54 PRO CD C 50.647 0.078 1 610 159 55 PRO HA H 4.280 0.006 1 611 159 55 PRO HB2 H 2.325 0.007 2 612 159 55 PRO HB3 H 1.961 0.014 2 613 159 55 PRO HG2 H 2.068 0.010 2 614 159 55 PRO HG3 H 2.068 0.010 2 615 159 55 PRO HD2 H 3.802 0.006 2 616 159 55 PRO HD3 H 3.802 0.006 2 617 159 55 PRO C C 176.314 0.013 1 618 159 55 PRO CA C 64.048 0.082 1 619 159 55 PRO CB C 31.573 0.114 1 620 159 55 PRO CG C 27.207 0.086 1 621 159 55 PRO CD C 50.052 0.099 1 622 160 56 VAL H H 7.111 0.002 1 623 160 56 VAL HA H 4.126 0.006 1 624 160 56 VAL HB H 1.721 0.004 1 625 160 56 VAL HG1 H 0.771 0.008 2 626 160 56 VAL HG2 H 0.509 0.008 2 627 160 56 VAL C C 173.691 0.012 1 628 160 56 VAL CA C 60.753 0.054 1 629 160 56 VAL CB C 34.006 0.062 1 630 160 56 VAL CG1 C 20.435 0.082 2 631 160 56 VAL CG2 C 20.467 0.044 2 632 160 56 VAL N N 115.124 0.036 1 633 161 57 PHE H H 8.714 0.003 1 634 161 57 PHE HA H 4.318 0.008 1 635 161 57 PHE HB2 H 2.833 0.007 2 636 161 57 PHE HB3 H 2.680 0.013 2 637 161 57 PHE HD1 H 6.904 0.013 3 638 161 57 PHE HD2 H 6.904 0.013 3 639 161 57 PHE HE1 H 7.109 0.007 3 640 161 57 PHE HE2 H 7.109 0.007 3 641 161 57 PHE C C 171.130 0.023 1 642 161 57 PHE CA C 58.087 0.056 1 643 161 57 PHE CB C 40.858 0.050 1 644 161 57 PHE CD1 C 131.369 0.114 3 645 161 57 PHE CD2 C 131.369 0.114 3 646 161 57 PHE N N 128.796 0.016 1 647 162 58 TYR H H 6.816 0.006 1 648 162 58 TYR HA H 5.452 0.007 1 649 162 58 TYR HB2 H 2.159 0.010 2 650 162 58 TYR HB3 H 2.730 0.011 2 651 162 58 TYR HD1 H 6.998 0.011 3 652 162 58 TYR HD2 H 6.998 0.011 3 653 162 58 TYR HE1 H 6.429 0.007 3 654 162 58 TYR HE2 H 6.429 0.007 3 655 162 58 TYR C C 174.624 0.001 1 656 162 58 TYR CA C 54.537 0.064 1 657 162 58 TYR CB C 41.614 0.078 1 658 162 58 TYR CD1 C 132.576 0.092 3 659 162 58 TYR CD2 C 132.576 0.092 3 660 162 58 TYR CE1 C 117.231 0.085 3 661 162 58 TYR CE2 C 117.231 0.085 3 662 162 58 TYR N N 123.280 0.047 1 663 163 59 CYS H H 9.981 0.002 1 664 163 59 CYS HA H 4.301 0.007 1 665 163 59 CYS HB2 H 3.336 0.010 2 666 163 59 CYS HB3 H 2.629 0.008 2 667 163 59 CYS C C 173.387 0.011 1 668 163 59 CYS CA C 58.336 0.060 1 669 163 59 CYS CB C 29.739 0.075 1 670 163 59 CYS N N 122.815 0.022 1 671 164 60 GLU H H 9.487 0.002 1 672 164 60 GLU HA H 3.950 0.009 1 673 164 60 GLU HB2 H 2.154 0.009 2 674 164 60 GLU HB3 H 2.071 0.007 2 675 164 60 GLU HG2 H 2.458 0.008 2 676 164 60 GLU HG3 H 2.181 0.011 2 677 164 60 GLU C C 177.120 0.018 1 678 164 60 GLU CA C 58.882 0.079 1 679 164 60 GLU CB C 27.484 0.082 1 680 164 60 GLU CG C 35.359 0.082 1 681 164 60 GLU CD C 182.746 0.003 1 682 164 60 GLU N N 119.731 0.026 1 683 165 61 LEU H H 7.913 0.003 1 684 165 61 LEU HA H 4.335 0.006 1 685 165 61 LEU HB2 H 1.876 0.009 2 686 165 61 LEU HB3 H 1.508 0.011 2 687 165 61 LEU HG H 1.662 0.011 1 688 165 61 LEU HD1 H 0.874 0.011 2 689 165 61 LEU HD2 H 0.829 0.012 2 690 165 61 LEU C C 179.707 0.014 1 691 165 61 LEU CA C 56.935 0.066 1 692 165 61 LEU CB C 41.474 0.069 1 693 165 61 LEU CG C 26.829 0.057 1 694 165 61 LEU CD1 C 24.448 0.092 2 695 165 61 LEU CD2 C 22.327 0.078 2 696 165 61 LEU N N 121.926 0.031 1 697 166 62 CYS H H 8.476 0.004 1 698 166 62 CYS HA H 3.826 0.008 1 699 166 62 CYS HB2 H 2.794 0.005 2 700 166 62 CYS HB3 H 2.731 0.007 2 701 166 62 CYS C C 178.170 0.007 1 702 166 62 CYS CA C 64.061 0.055 1 703 166 62 CYS CB C 29.191 0.065 1 704 166 62 CYS N N 126.338 0.032 1 705 167 63 ARG H H 8.549 0.003 1 706 167 63 ARG HA H 3.732 0.010 1 707 167 63 ARG HB2 H 1.802 0.005 2 708 167 63 ARG HB3 H 1.705 0.007 2 709 167 63 ARG HG2 H 1.635 0.008 2 710 167 63 ARG HG3 H 1.544 0.010 2 711 167 63 ARG HD2 H 3.173 0.005 2 712 167 63 ARG HD3 H 3.173 0.005 2 713 167 63 ARG HE H 6.829 0.005 1 714 167 63 ARG C C 177.678 0.024 1 715 167 63 ARG CA C 58.521 0.076 1 716 167 63 ARG CB C 29.786 0.095 1 717 167 63 ARG CG C 27.185 0.094 1 718 167 63 ARG CD C 43.157 0.096 1 719 167 63 ARG CZ C 159.442 . 1 720 167 63 ARG N N 117.745 0.051 1 721 167 63 ARG NE N 83.483 0.050 1 722 168 64 LEU H H 7.282 0.003 1 723 168 64 LEU HA H 4.150 0.006 1 724 168 64 LEU HB2 H 1.770 0.011 2 725 168 64 LEU HB3 H 1.570 0.012 2 726 168 64 LEU HG H 1.754 0.013 1 727 168 64 LEU HD1 H 0.930 0.006 2 728 168 64 LEU HD2 H 0.859 0.007 2 729 168 64 LEU C C 178.147 0.007 1 730 168 64 LEU CA C 56.355 0.069 1 731 168 64 LEU CB C 41.685 0.047 1 732 168 64 LEU CG C 26.496 0.074 1 733 168 64 LEU CD1 C 24.823 0.096 2 734 168 64 LEU CD2 C 22.790 0.053 2 735 168 64 LEU N N 118.350 0.028 1 736 169 65 SER H H 7.607 0.005 1 737 169 65 SER HA H 4.367 0.007 1 738 169 65 SER HB2 H 3.860 0.003 2 739 169 65 SER HB3 H 3.803 0.003 2 740 169 65 SER C C 174.296 0.005 1 741 169 65 SER CA C 58.596 0.079 1 742 169 65 SER CB C 63.118 0.070 1 743 169 65 SER N N 113.107 0.041 1 744 170 66 ARG H H 7.581 0.003 1 745 170 66 ARG HA H 4.237 0.009 1 746 170 66 ARG HB2 H 1.466 0.012 2 747 170 66 ARG HB3 H 1.784 0.009 2 748 170 66 ARG HG2 H 1.397 0.011 2 749 170 66 ARG HG3 H 1.397 0.011 2 750 170 66 ARG HD2 H 2.572 0.004 2 751 170 66 ARG HD3 H 2.472 0.007 2 752 170 66 ARG HE H 7.041 0.004 1 753 170 66 ARG C C 175.267 0.009 1 754 170 66 ARG CA C 55.749 0.105 1 755 170 66 ARG CB C 30.619 0.067 1 756 170 66 ARG CG C 27.015 0.080 1 757 170 66 ARG CD C 42.323 0.073 1 758 170 66 ARG CZ C 158.733 . 1 759 170 66 ARG N N 121.368 0.014 1 760 170 66 ARG NE N 84.720 0.035 1 761 171 67 ALA H H 7.921 0.003 1 762 171 67 ALA HA H 4.317 0.006 1 763 171 67 ALA HB H 1.360 0.008 1 764 171 67 ALA C C 176.031 0.010 1 765 171 67 ALA CA C 52.006 0.047 1 766 171 67 ALA CB C 19.113 0.042 1 767 171 67 ALA N N 124.676 0.021 1 768 172 68 ASP H H 7.853 0.006 1 769 172 68 ASP HA H 4.323 0.004 1 770 172 68 ASP HB2 H 2.616 0.005 2 771 172 68 ASP HB3 H 2.525 0.007 2 772 172 68 ASP C C 180.727 . 1 773 172 68 ASP CA C 55.536 0.066 1 774 172 68 ASP CB C 41.915 0.059 1 775 172 68 ASP CG C 181.247 . 1 776 172 68 ASP N N 125.202 0.064 1 stop_ save_