data_34231 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of p300Taz2-p63TA ; _BMRB_accession_number 34231 _BMRB_flat_file_name bmr34231.str _Entry_type original _Submission_date 2018-01-11 _Accession_date 2018-01-11 _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 Gebel J. . . 2 Kazemi S. . . 3 Lohr F. . . 4 Guntert P. . . 5 Dotsch V. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 699 "13C chemical shifts" 528 "15N chemical shifts" 126 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-05-24 original BMRB . stop_ _Original_release_date 2018-05-21 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The regulation of the transcriptional activity in the p53 protein family depends on the organization of the transactivation domain ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Krauskopf K. . . 2 Gebel J. . . 3 Kazemi S. . . 4 Tuppi M. . . 5 Lohr F. . . 6 Schafer B. . . 7 Koch J. . . 8 Guntert P. . . 9 Dotsch V. . . 10 Kehrloesser S. . . stop_ _Journal_abbreviation Structure _Journal_volume . _Journal_issue . _Journal_ASTM STRUE6 _Journal_ISSN 0969-2126 _Journal_CSD 2005 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Histone acetyltransferase p300,Tumor protein 63 (E.C.2.3.1.48,2.3.1.-)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'entity_2, 1' $entity_ZN 'entity_2, 2' $entity_ZN 'entity_2, 3' $entity_ZN stop_ _System_molecular_weight . _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 13834.022 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 124 _Mol_residue_sequence ; ATQSPGDSRRLSIQRAIQSL VHAAQCRNANCSLPSCQKMK RVVQHTKGCKRKTNGGCPIC KQLIALAAYHAKHCQENKCP VPFCLNIKQKGTIEGRGNEF LSPEVFQHIWDFLEQPISSV QPID ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 THR 3 GLN 4 SER 5 PRO 6 GLY 7 ASP 8 SER 9 ARG 10 ARG 11 LEU 12 SER 13 ILE 14 GLN 15 ARG 16 ALA 17 ILE 18 GLN 19 SER 20 LEU 21 VAL 22 HIS 23 ALA 24 ALA 25 GLN 26 CYS 27 ARG 28 ASN 29 ALA 30 ASN 31 CYS 32 SER 33 LEU 34 PRO 35 SER 36 CYS 37 GLN 38 LYS 39 MET 40 LYS 41 ARG 42 VAL 43 VAL 44 GLN 45 HIS 46 THR 47 LYS 48 GLY 49 CYS 50 LYS 51 ARG 52 LYS 53 THR 54 ASN 55 GLY 56 GLY 57 CYS 58 PRO 59 ILE 60 CYS 61 LYS 62 GLN 63 LEU 64 ILE 65 ALA 66 LEU 67 ALA 68 ALA 69 TYR 70 HIS 71 ALA 72 LYS 73 HIS 74 CYS 75 GLN 76 GLU 77 ASN 78 LYS 79 CYS 80 PRO 81 VAL 82 PRO 83 PHE 84 CYS 85 LEU 86 ASN 87 ILE 88 LYS 89 GLN 90 LYS 91 GLY 92 THR 93 ILE 94 GLU 95 GLY 96 ARG 97 GLY 98 ASN 99 GLU 100 PHE 101 LEU 102 SER 103 PRO 104 GLU 105 VAL 106 PHE 107 GLN 108 HIS 109 ILE 110 TRP 111 ASP 112 PHE 113 LEU 114 GLU 115 GLN 116 PRO 117 ILE 118 SER 119 SER 120 VAL 121 GLN 122 PRO 123 ILE 124 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ZN (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 _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'EP300, P300, TP63, KET, P63, P73H, P73L, TP73L' 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' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1200 uM [U-13C; U-15N] Fusion construct of p300 Taz2 and the transactivation domain of p63, 25 mM MES, 200 mM NaCl, 0.5 mM TCEP, 95% H2O/5% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1200 uM '[U-13C; U-15N]' MES 25 mM 'natural abundance' NaCl 200 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name OPAL _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 3.9 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Sparky _Version 3.13 loop_ _Vendor _Address _Electronic_address 'T. D. Goddard and D. G. Kneller, SPARKY 3, University of California, San Francisco' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III HD' _Field_strength 700 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III HD' _Field_strength 800 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_aliphatic_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH TOCSY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH TOCSY' _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' 200 . mM pH 6.3 . pH pressure 1 . mbar temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' '2D 1H-13C HSQC aromatic' '2D 1H-13C HSQC aliphatic' '2D 1H-15N HSQC' '3D HNCACB' '3D HN(COCA)CB' '3D HNCO' '3D H(CCO)NH TOCSY' '3D C(CO)NH TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_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 1 1 ALA H H 8.535 0.020 1 2 1 1 ALA HA H 4.431 0.020 1 3 1 1 ALA HB H 1.439 0.020 1 4 1 1 ALA C C 177.995 0.400 1 5 1 1 ALA CA C 52.815 0.400 1 6 1 1 ALA CB C 19.315 0.400 1 7 1 1 ALA N N 126.195 0.400 1 8 2 2 THR H H 8.099 0.020 1 9 2 2 THR HA H 4.330 0.020 1 10 2 2 THR HB H 3.975 0.020 1 11 2 2 THR HG2 H 1.208 0.020 1 12 2 2 THR C C 174.467 0.400 1 13 2 2 THR CA C 61.868 0.400 1 14 2 2 THR CB C 69.802 0.400 1 15 2 2 THR CG2 C 21.700 0.400 1 16 2 2 THR N N 113.169 0.400 1 17 3 3 GLN H H 8.312 0.020 1 18 3 3 GLN HA H 4.435 0.020 1 19 3 3 GLN HB2 H 2.110 0.020 2 20 3 3 GLN HB3 H 1.998 0.020 2 21 3 3 GLN HG2 H 2.400 0.020 2 22 3 3 GLN HG3 H 2.400 0.020 2 23 3 3 GLN C C 175.682 0.400 1 24 3 3 GLN CA C 55.686 0.400 1 25 3 3 GLN CB C 29.853 0.400 1 26 3 3 GLN CG C 33.926 0.400 1 27 3 3 GLN N N 122.762 0.400 1 28 4 4 SER H H 8.561 0.020 1 29 4 4 SER CA C 56.372 0.400 1 30 4 4 SER CB C 63.405 0.400 1 31 4 4 SER N N 119.202 0.400 1 32 5 5 PRO HA H 4.449 0.020 1 33 5 5 PRO HB2 H 2.333 0.020 2 34 5 5 PRO HB3 H 2.333 0.020 2 35 5 5 PRO HG2 H 2.064 0.020 2 36 5 5 PRO HG3 H 1.984 0.020 2 37 5 5 PRO HD2 H 3.835 0.020 2 38 5 5 PRO HD3 H 3.807 0.020 2 39 5 5 PRO C C 177.978 0.400 1 40 5 5 PRO CA C 64.110 0.400 1 41 5 5 PRO CB C 32.060 0.400 1 42 5 5 PRO CG C 27.581 0.400 1 43 5 5 PRO CD C 50.847 0.400 1 44 6 6 GLY H H 8.430 0.020 1 45 6 6 GLY HA2 H 3.947 0.020 2 46 6 6 GLY HA3 H 3.947 0.020 2 47 6 6 GLY C C 174.585 0.400 1 48 6 6 GLY CA C 45.732 0.400 1 49 6 6 GLY N N 108.287 0.400 1 50 7 7 ASP H H 8.087 0.020 1 51 7 7 ASP HA H 4.627 0.020 1 52 7 7 ASP HB2 H 2.745 0.020 2 53 7 7 ASP HB3 H 2.745 0.020 2 54 7 7 ASP C C 177.292 0.400 1 55 7 7 ASP CA C 55.167 0.400 1 56 7 7 ASP CB C 41.367 0.400 1 57 7 7 ASP N N 121.170 0.400 1 58 8 8 SER H H 8.376 0.020 1 59 8 8 SER HA H 4.325 0.020 1 60 8 8 SER HB2 H 3.971 0.020 2 61 8 8 SER HB3 H 3.971 0.020 2 62 8 8 SER C C 176.177 0.400 1 63 8 8 SER CA C 60.305 0.400 1 64 8 8 SER CB C 63.229 0.400 1 65 8 8 SER N N 116.886 0.400 1 66 9 9 ARG H H 8.283 0.020 1 67 9 9 ARG HA H 4.174 0.020 1 68 9 9 ARG HB2 H 1.863 0.020 2 69 9 9 ARG HB3 H 1.863 0.020 2 70 9 9 ARG HG2 H 1.640 0.020 2 71 9 9 ARG HG3 H 1.542 0.020 2 72 9 9 ARG HD2 H 3.222 0.020 2 73 9 9 ARG HD3 H 3.109 0.020 2 74 9 9 ARG C C 177.504 0.400 1 75 9 9 ARG CA C 58.388 0.400 1 76 9 9 ARG CB C 30.005 0.400 1 77 9 9 ARG CG C 27.619 0.400 1 78 9 9 ARG CD C 43.464 0.400 1 79 9 9 ARG N N 122.868 0.400 1 80 10 10 ARG H H 7.997 0.020 1 81 10 10 ARG HA H 4.058 0.020 1 82 10 10 ARG HB2 H 1.884 0.020 2 83 10 10 ARG HB3 H 1.884 0.020 2 84 10 10 ARG HG2 H 1.708 0.020 2 85 10 10 ARG HG3 H 1.573 0.020 2 86 10 10 ARG HD2 H 3.225 0.020 2 87 10 10 ARG HD3 H 3.225 0.020 2 88 10 10 ARG C C 177.981 0.400 1 89 10 10 ARG CA C 58.577 0.400 1 90 10 10 ARG CB C 30.273 0.400 1 91 10 10 ARG CG C 27.622 0.400 1 92 10 10 ARG CD C 43.418 0.400 1 93 10 10 ARG N N 119.584 0.400 1 94 11 11 LEU H H 8.100 0.020 1 95 11 11 LEU HA H 4.197 0.020 1 96 11 11 LEU HB2 H 1.697 0.020 2 97 11 11 LEU HB3 H 1.697 0.020 2 98 11 11 LEU HG H 1.627 0.020 1 99 11 11 LEU HD1 H 0.885 0.020 2 100 11 11 LEU HD2 H 0.841 0.020 2 101 11 11 LEU C C 178.544 0.400 1 102 11 11 LEU CA C 57.076 0.400 1 103 11 11 LEU CB C 41.903 0.400 1 104 11 11 LEU CG C 27.185 0.400 1 105 11 11 LEU CD1 C 24.670 0.400 2 106 11 11 LEU CD2 C 23.901 0.400 2 107 11 11 LEU N N 120.774 0.400 1 108 12 12 SER H H 8.032 0.020 1 109 12 12 SER HA H 4.299 0.020 1 110 12 12 SER HB2 H 4.065 0.020 2 111 12 12 SER HB3 H 3.931 0.020 2 112 12 12 SER C C 176.833 0.400 1 113 12 12 SER CA C 60.879 0.400 1 114 12 12 SER CB C 63.228 0.400 1 115 12 12 SER N N 116.006 0.400 1 116 13 13 ILE H H 8.128 0.020 1 117 13 13 ILE HA H 3.594 0.020 1 118 13 13 ILE HB H 1.759 0.020 1 119 13 13 ILE HG12 H 1.494 0.020 2 120 13 13 ILE HG13 H 1.494 0.020 2 121 13 13 ILE HG2 H 0.536 0.020 1 122 13 13 ILE HD1 H 0.530 0.020 1 123 13 13 ILE C C 177.185 0.400 1 124 13 13 ILE CA C 64.967 0.400 1 125 13 13 ILE CB C 37.719 0.400 1 126 13 13 ILE CG1 C 29.224 0.400 1 127 13 13 ILE CG2 C 17.174 0.400 1 128 13 13 ILE CD1 C 13.215 0.400 1 129 13 13 ILE N N 123.239 0.400 1 130 14 14 GLN H H 8.130 0.020 1 131 14 14 GLN HA H 4.009 0.020 1 132 14 14 GLN HB2 H 2.171 0.020 2 133 14 14 GLN HB3 H 2.171 0.020 2 134 14 14 GLN HG2 H 2.516 0.020 2 135 14 14 GLN HG3 H 2.452 0.020 2 136 14 14 GLN C C 179.080 0.400 1 137 14 14 GLN CA C 59.464 0.400 1 138 14 14 GLN CB C 28.260 0.400 1 139 14 14 GLN CG C 33.930 0.400 1 140 14 14 GLN N N 118.972 0.400 1 141 15 15 ARG H H 8.213 0.020 1 142 15 15 ARG HA H 4.133 0.020 1 143 15 15 ARG HB2 H 1.957 0.020 2 144 15 15 ARG HB3 H 1.860 0.020 2 145 15 15 ARG HG2 H 1.688 0.020 2 146 15 15 ARG HG3 H 1.688 0.020 2 147 15 15 ARG HD2 H 3.233 0.020 2 148 15 15 ARG HD3 H 3.233 0.020 2 149 15 15 ARG C C 179.166 0.400 1 150 15 15 ARG CA C 59.257 0.400 1 151 15 15 ARG CB C 30.179 0.400 1 152 15 15 ARG CG C 27.629 0.400 1 153 15 15 ARG CD C 43.464 0.400 1 154 15 15 ARG N N 118.886 0.400 1 155 16 16 ALA H H 7.995 0.020 1 156 16 16 ALA HA H 4.152 0.020 1 157 16 16 ALA HB H 1.434 0.020 1 158 16 16 ALA C C 179.943 0.400 1 159 16 16 ALA CA C 55.463 0.400 1 160 16 16 ALA CB C 18.487 0.400 1 161 16 16 ALA N N 123.749 0.400 1 162 17 17 ILE H H 8.502 0.020 1 163 17 17 ILE HA H 3.689 0.020 1 164 17 17 ILE HB H 2.132 0.020 1 165 17 17 ILE HG12 H 1.262 0.020 2 166 17 17 ILE HG13 H 1.262 0.020 2 167 17 17 ILE HG2 H 1.063 0.020 1 168 17 17 ILE HD1 H 0.923 0.020 1 169 17 17 ILE C C 177.806 0.400 1 170 17 17 ILE CA C 64.962 0.400 1 171 17 17 ILE CB C 37.301 0.400 1 172 17 17 ILE CG1 C 29.367 0.400 1 173 17 17 ILE CG2 C 18.388 0.400 1 174 17 17 ILE CD1 C 13.986 0.400 1 175 17 17 ILE N N 118.122 0.400 1 176 18 18 GLN H H 8.246 0.020 1 177 18 18 GLN HA H 4.083 0.020 1 178 18 18 GLN HB2 H 2.296 0.020 2 179 18 18 GLN HB3 H 2.190 0.020 2 180 18 18 GLN HG2 H 2.626 0.020 2 181 18 18 GLN HG3 H 2.510 0.020 2 182 18 18 GLN C C 179.634 0.400 1 183 18 18 GLN CA C 59.337 0.400 1 184 18 18 GLN CB C 28.132 0.400 1 185 18 18 GLN CG C 34.199 0.400 1 186 18 18 GLN N N 118.875 0.400 1 187 19 19 SER H H 8.162 0.020 1 188 19 19 SER HA H 4.397 0.020 1 189 19 19 SER HB2 H 4.112 0.020 2 190 19 19 SER HB3 H 3.936 0.020 2 191 19 19 SER C C 176.170 0.400 1 192 19 19 SER CA C 61.884 0.400 1 193 19 19 SER CB C 62.941 0.400 1 194 19 19 SER N N 115.992 0.400 1 195 20 20 LEU H H 8.163 0.020 1 196 20 20 LEU HA H 4.055 0.020 1 197 20 20 LEU HB2 H 2.074 0.020 2 198 20 20 LEU HB3 H 1.691 0.020 2 199 20 20 LEU HG H 1.534 0.020 1 200 20 20 LEU HD1 H 0.847 0.020 2 201 20 20 LEU HD2 H 0.907 0.020 2 202 20 20 LEU C C 177.117 0.400 1 203 20 20 LEU CA C 58.706 0.400 1 204 20 20 LEU CB C 42.306 0.400 1 205 20 20 LEU CG C 27.430 0.400 1 206 20 20 LEU CD1 C 25.919 0.400 2 207 20 20 LEU CD2 C 23.639 0.400 2 208 20 20 LEU N N 125.380 0.400 1 209 21 21 VAL H H 8.502 0.020 1 210 21 21 VAL HA H 3.281 0.020 1 211 21 21 VAL HB H 2.100 0.020 1 212 21 21 VAL HG1 H 0.926 0.020 2 213 21 21 VAL HG2 H 0.926 0.020 2 214 21 21 VAL C C 178.381 0.400 1 215 21 21 VAL CA C 66.977 0.400 1 216 21 21 VAL CB C 31.778 0.400 1 217 21 21 VAL CG1 C 21.262 0.400 2 218 21 21 VAL CG2 C 23.398 0.400 2 219 21 21 VAL N N 118.615 0.400 1 220 22 22 HIS H H 7.993 0.020 1 221 22 22 HIS HA H 4.192 0.020 1 222 22 22 HIS HB2 H 3.288 0.020 2 223 22 22 HIS HB3 H 3.288 0.020 2 224 22 22 HIS HD2 H 7.281 0.020 1 225 22 22 HIS HE1 H 7.949 0.020 1 226 22 22 HIS C C 178.028 0.400 1 227 22 22 HIS CA C 60.232 0.400 1 228 22 22 HIS CB C 27.856 0.400 1 229 22 22 HIS CD2 C 129.185 0.400 1 230 22 22 HIS CE1 C 139.377 0.400 1 231 22 22 HIS N N 115.749 0.400 1 232 22 22 HIS ND1 N 172.704 0.400 1 233 22 22 HIS NE2 N 218.464 0.400 1 234 23 23 ALA H H 8.518 0.020 1 235 23 23 ALA HA H 4.144 0.020 1 236 23 23 ALA HB H 1.567 0.020 1 237 23 23 ALA C C 179.120 0.400 1 238 23 23 ALA CA C 55.169 0.400 1 239 23 23 ALA CB C 19.759 0.400 1 240 23 23 ALA N N 121.090 0.400 1 241 24 24 ALA H H 8.196 0.020 1 242 24 24 ALA HA H 4.054 0.020 1 243 24 24 ALA HB H 1.385 0.020 1 244 24 24 ALA C C 177.551 0.400 1 245 24 24 ALA CA C 54.024 0.400 1 246 24 24 ALA CB C 18.561 0.400 1 247 24 24 ALA N N 116.425 0.400 1 248 25 25 GLN H H 7.225 0.020 1 249 25 25 GLN HA H 4.474 0.020 1 250 25 25 GLN HB2 H 2.153 0.020 2 251 25 25 GLN HB3 H 1.988 0.020 2 252 25 25 GLN HG2 H 2.464 0.020 2 253 25 25 GLN HG3 H 2.278 0.020 2 254 25 25 GLN C C 174.424 0.400 1 255 25 25 GLN CA C 54.673 0.400 1 256 25 25 GLN CB C 30.752 0.400 1 257 25 25 GLN CG C 33.559 0.400 1 258 25 25 GLN N N 111.956 0.400 1 259 26 26 CYS H H 7.293 0.020 1 260 26 26 CYS HA H 3.881 0.020 1 261 26 26 CYS HB2 H 2.524 0.020 2 262 26 26 CYS HB3 H 2.055 0.020 2 263 26 26 CYS C C 176.185 0.400 1 264 26 26 CYS CA C 60.910 0.400 1 265 26 26 CYS CB C 29.251 0.400 1 266 26 26 CYS N N 124.261 0.400 1 267 27 27 ARG H H 8.864 0.020 1 268 27 27 ARG HA H 4.607 0.020 1 269 27 27 ARG HB2 H 2.141 0.020 2 270 27 27 ARG HB3 H 2.141 0.020 2 271 27 27 ARG HG2 H 1.682 0.020 2 272 27 27 ARG HG3 H 1.630 0.020 2 273 27 27 ARG HD2 H 3.179 0.020 2 274 27 27 ARG HD3 H 3.179 0.020 2 275 27 27 ARG C C 175.181 0.400 1 276 27 27 ARG CA C 54.636 0.400 1 277 27 27 ARG CB C 30.114 0.400 1 278 27 27 ARG CG C 26.906 0.400 1 279 27 27 ARG CD C 43.254 0.400 1 280 27 27 ARG N N 129.514 0.400 1 281 28 28 ASN H H 7.925 0.020 1 282 28 28 ASN HA H 4.837 0.020 1 283 28 28 ASN HB2 H 2.976 0.020 2 284 28 28 ASN HB3 H 2.850 0.020 2 285 28 28 ASN C C 175.691 0.400 1 286 28 28 ASN CA C 51.880 0.400 1 287 28 28 ASN CB C 39.107 0.400 1 288 28 28 ASN N N 120.477 0.400 1 289 29 29 ALA H H 9.125 0.020 1 290 29 29 ALA HA H 4.091 0.020 1 291 29 29 ALA HB H 1.433 0.020 1 292 29 29 ALA C C 178.031 0.400 1 293 29 29 ALA CA C 54.382 0.400 1 294 29 29 ALA CB C 18.471 0.400 1 295 29 29 ALA N N 130.246 0.400 1 296 30 30 ASN H H 8.068 0.020 1 297 30 30 ASN HA H 4.848 0.020 1 298 30 30 ASN HB2 H 2.947 0.020 2 299 30 30 ASN HB3 H 2.601 0.020 2 300 30 30 ASN C C 174.061 0.400 1 301 30 30 ASN CA C 51.925 0.400 1 302 30 30 ASN CB C 38.869 0.400 1 303 30 30 ASN N N 114.142 0.400 1 304 31 31 CYS H H 7.156 0.020 1 305 31 31 CYS HA H 4.022 0.020 1 306 31 31 CYS HB2 H 3.017 0.020 2 307 31 31 CYS HB3 H 2.974 0.020 2 308 31 31 CYS C C 176.806 0.400 1 309 31 31 CYS CA C 61.765 0.400 1 310 31 31 CYS CB C 30.032 0.400 1 311 31 31 CYS N N 123.049 0.400 1 312 32 32 SER H H 8.774 0.020 1 313 32 32 SER HA H 4.585 0.020 1 314 32 32 SER HB2 H 4.112 0.020 2 315 32 32 SER HB3 H 3.871 0.020 2 316 32 32 SER C C 174.803 0.400 1 317 32 32 SER CA C 57.984 0.400 1 318 32 32 SER CB C 64.168 0.400 1 319 32 32 SER N N 124.208 0.400 1 320 33 33 LEU H H 8.536 0.020 1 321 33 33 LEU HA H 4.481 0.020 1 322 33 33 LEU HB2 H 1.433 0.020 2 323 33 33 LEU HB3 H 1.595 0.020 2 324 33 33 LEU HD1 H 0.554 0.020 2 325 33 33 LEU HD2 H 0.598 0.020 2 326 33 33 LEU CA C 54.340 0.400 1 327 33 33 LEU CB C 40.815 0.400 1 328 33 33 LEU N N 128.845 0.400 1 329 34 34 PRO HA H 4.298 0.020 1 330 34 34 PRO HB2 H 2.381 0.020 2 331 34 34 PRO HB3 H 1.987 0.020 2 332 34 34 PRO HG2 H 2.180 0.020 2 333 34 34 PRO HG3 H 2.180 0.020 2 334 34 34 PRO HD2 H 3.768 0.020 2 335 34 34 PRO HD3 H 3.768 0.020 2 336 34 34 PRO C C 178.284 0.400 1 337 34 34 PRO CA C 65.427 0.400 1 338 34 34 PRO CB C 31.977 0.400 1 339 34 34 PRO CG C 27.768 0.400 1 340 34 34 PRO CD C 51.029 0.400 1 341 35 35 SER H H 8.335 0.020 1 342 35 35 SER HA H 4.223 0.020 1 343 35 35 SER HB2 H 4.079 0.020 2 344 35 35 SER HB3 H 3.981 0.020 2 345 35 35 SER C C 174.212 0.400 1 346 35 35 SER CA C 60.445 0.400 1 347 35 35 SER CB C 63.022 0.400 1 348 35 35 SER N N 111.830 0.400 1 349 36 36 CYS H H 7.500 0.020 1 350 36 36 CYS HA H 4.207 0.020 1 351 36 36 CYS HB2 H 3.190 0.020 2 352 36 36 CYS HB3 H 2.760 0.020 2 353 36 36 CYS C C 176.612 0.400 1 354 36 36 CYS CA C 64.050 0.400 1 355 36 36 CYS CB C 29.702 0.400 1 356 36 36 CYS N N 125.550 0.400 1 357 37 37 GLN H H 8.197 0.020 1 358 37 37 GLN HA H 3.962 0.020 1 359 37 37 GLN HB2 H 2.160 0.020 2 360 37 37 GLN HB3 H 2.105 0.020 2 361 37 37 GLN HG2 H 2.528 0.020 2 362 37 37 GLN HG3 H 2.459 0.020 2 363 37 37 GLN C C 179.370 0.400 1 364 37 37 GLN CA C 59.931 0.400 1 365 37 37 GLN CB C 28.205 0.400 1 366 37 37 GLN CG C 34.166 0.400 1 367 37 37 GLN N N 115.839 0.400 1 368 38 38 LYS H H 7.833 0.020 1 369 38 38 LYS HA H 4.019 0.020 1 370 38 38 LYS HB2 H 1.631 0.020 2 371 38 38 LYS HB3 H 1.631 0.020 2 372 38 38 LYS HG2 H 1.451 0.020 2 373 38 38 LYS HG3 H 1.451 0.020 2 374 38 38 LYS HD2 H 1.271 0.020 2 375 38 38 LYS HD3 H 1.271 0.020 2 376 38 38 LYS HE2 H 2.781 0.020 2 377 38 38 LYS HE3 H 2.781 0.020 2 378 38 38 LYS C C 179.034 0.400 1 379 38 38 LYS CA C 59.568 0.400 1 380 38 38 LYS CB C 32.662 0.400 1 381 38 38 LYS CG C 25.427 0.400 1 382 38 38 LYS CD C 29.415 0.400 1 383 38 38 LYS CE C 42.077 0.400 1 384 38 38 LYS N N 116.942 0.400 1 385 39 39 MET H H 8.308 0.020 1 386 39 39 MET HA H 4.558 0.020 1 387 39 39 MET HB2 H 2.341 0.020 2 388 39 39 MET HB3 H 1.897 0.020 2 389 39 39 MET HG2 H 2.713 0.020 2 390 39 39 MET HG3 H 2.566 0.020 2 391 39 39 MET C C 179.387 0.400 1 392 39 39 MET CA C 56.813 0.400 1 393 39 39 MET CB C 31.971 0.400 1 394 39 39 MET CG C 33.522 0.400 1 395 39 39 MET N N 117.978 0.400 1 396 40 40 LYS H H 9.519 0.020 1 397 40 40 LYS HA H 3.807 0.020 1 398 40 40 LYS HB2 H 2.127 0.020 2 399 40 40 LYS HB3 H 1.971 0.020 2 400 40 40 LYS HG2 H 1.391 0.020 2 401 40 40 LYS HG3 H 1.391 0.020 2 402 40 40 LYS HD2 H 1.842 0.020 2 403 40 40 LYS HD3 H 1.669 0.020 2 404 40 40 LYS HE2 H 3.256 0.020 2 405 40 40 LYS HE3 H 3.120 0.020 2 406 40 40 LYS C C 179.660 0.400 1 407 40 40 LYS CA C 61.460 0.400 1 408 40 40 LYS CB C 32.743 0.400 1 409 40 40 LYS CG C 27.434 0.400 1 410 40 40 LYS CD C 30.165 0.400 1 411 40 40 LYS CE C 42.911 0.400 1 412 40 40 LYS N N 121.989 0.400 1 413 41 41 ARG H H 7.541 0.020 1 414 41 41 ARG HA H 4.183 0.020 1 415 41 41 ARG HB2 H 2.154 0.020 2 416 41 41 ARG HB3 H 2.001 0.020 2 417 41 41 ARG HG2 H 1.776 0.020 2 418 41 41 ARG HG3 H 1.776 0.020 2 419 41 41 ARG HD2 H 3.279 0.020 2 420 41 41 ARG HD3 H 3.279 0.020 2 421 41 41 ARG C C 179.762 0.400 1 422 41 41 ARG CA C 59.488 0.400 1 423 41 41 ARG CB C 30.016 0.400 1 424 41 41 ARG CG C 27.787 0.400 1 425 41 41 ARG CD C 43.713 0.400 1 426 41 41 ARG N N 117.775 0.400 1 427 42 42 VAL H H 7.592 0.020 1 428 42 42 VAL HA H 3.725 0.020 1 429 42 42 VAL HB H 2.490 0.020 1 430 42 42 VAL HG1 H 1.125 0.020 2 431 42 42 VAL HG2 H 0.964 0.020 2 432 42 42 VAL C C 177.521 0.400 1 433 42 42 VAL CA C 66.649 0.400 1 434 42 42 VAL CB C 31.514 0.400 1 435 42 42 VAL CG1 C 22.981 0.400 2 436 42 42 VAL N N 121.191 0.400 1 437 43 43 VAL H H 8.396 0.020 1 438 43 43 VAL HA H 3.493 0.020 1 439 43 43 VAL HB H 2.223 0.020 1 440 43 43 VAL HG1 H 0.948 0.020 2 441 43 43 VAL HG2 H 0.858 0.020 2 442 43 43 VAL C C 179.025 0.400 1 443 43 43 VAL CA C 67.389 0.400 1 444 43 43 VAL CB C 31.520 0.400 1 445 43 43 VAL CG1 C 23.151 0.400 2 446 43 43 VAL CG2 C 21.522 0.400 2 447 43 43 VAL N N 120.436 0.400 1 448 44 44 GLN H H 8.459 0.020 1 449 44 44 GLN HA H 3.968 0.020 1 450 44 44 GLN HB2 H 2.154 0.020 2 451 44 44 GLN HB3 H 2.154 0.020 2 452 44 44 GLN HG2 H 2.504 0.020 2 453 44 44 GLN HG3 H 2.504 0.020 2 454 44 44 GLN C C 178.896 0.400 1 455 44 44 GLN CA C 58.955 0.400 1 456 44 44 GLN CB C 28.122 0.400 1 457 44 44 GLN CG C 33.811 0.400 1 458 44 44 GLN N N 119.210 0.400 1 459 45 45 HIS H H 8.079 0.020 1 460 45 45 HIS HA H 4.269 0.020 1 461 45 45 HIS HB2 H 3.876 0.020 2 462 45 45 HIS HB3 H 3.356 0.020 2 463 45 45 HIS HD2 H 6.905 0.020 1 464 45 45 HIS HE1 H 8.093 0.020 1 465 45 45 HIS C C 177.855 0.400 1 466 45 45 HIS CA C 59.947 0.400 1 467 45 45 HIS CB C 27.256 0.400 1 468 45 45 HIS CD2 C 128.834 0.400 1 469 45 45 HIS CE1 C 140.154 0.400 1 470 45 45 HIS N N 118.854 0.400 1 471 45 45 HIS ND1 N 173.161 0.400 1 472 45 45 HIS NE2 N 220.450 0.400 1 473 46 46 THR H H 7.798 0.020 1 474 46 46 THR HA H 3.828 0.020 1 475 46 46 THR HB H 4.185 0.020 1 476 46 46 THR HG2 H 1.648 0.020 1 477 46 46 THR C C 175.849 0.400 1 478 46 46 THR CA C 65.670 0.400 1 479 46 46 THR CB C 69.552 0.400 1 480 46 46 THR CG2 C 22.306 0.400 1 481 46 46 THR N N 109.889 0.400 1 482 47 47 LYS H H 7.320 0.020 1 483 47 47 LYS HA H 4.067 0.020 1 484 47 47 LYS HB2 H 1.866 0.020 2 485 47 47 LYS HB3 H 1.866 0.020 2 486 47 47 LYS HG2 H 1.423 0.020 2 487 47 47 LYS HG3 H 1.423 0.020 2 488 47 47 LYS HD2 H 1.624 0.020 2 489 47 47 LYS HD3 H 1.570 0.020 2 490 47 47 LYS HE2 H 2.883 0.020 2 491 47 47 LYS HE3 H 2.883 0.020 2 492 47 47 LYS C C 177.801 0.400 1 493 47 47 LYS CA C 58.656 0.400 1 494 47 47 LYS CB C 32.131 0.400 1 495 47 47 LYS CG C 25.370 0.400 1 496 47 47 LYS CD C 29.167 0.400 1 497 47 47 LYS CE C 42.236 0.400 1 498 47 47 LYS N N 120.281 0.400 1 499 48 48 GLY H H 7.152 0.020 1 500 48 48 GLY HA2 H 4.368 0.020 2 501 48 48 GLY HA3 H 3.634 0.020 2 502 48 48 GLY C C 173.798 0.400 1 503 48 48 GLY CA C 44.723 0.400 1 504 48 48 GLY N N 103.951 0.400 1 505 49 49 CYS H H 6.921 0.020 1 506 49 49 CYS HA H 3.968 0.020 1 507 49 49 CYS HB2 H 2.694 0.020 2 508 49 49 CYS HB3 H 2.047 0.020 2 509 49 49 CYS C C 176.789 0.400 1 510 49 49 CYS CA C 61.186 0.400 1 511 49 49 CYS CB C 29.761 0.400 1 512 49 49 CYS N N 123.218 0.400 1 513 50 50 LYS H H 8.985 0.020 1 514 50 50 LYS HA H 4.504 0.020 1 515 50 50 LYS HB2 H 2.061 0.020 2 516 50 50 LYS HB3 H 1.838 0.020 2 517 50 50 LYS HG2 H 1.571 0.020 2 518 50 50 LYS HG3 H 1.540 0.020 2 519 50 50 LYS HD2 H 1.724 0.020 2 520 50 50 LYS HD3 H 1.616 0.020 2 521 50 50 LYS HE2 H 3.057 0.020 2 522 50 50 LYS HE3 H 3.057 0.020 2 523 50 50 LYS C C 177.585 0.400 1 524 50 50 LYS CA C 56.662 0.400 1 525 50 50 LYS CB C 32.876 0.400 1 526 50 50 LYS CG C 25.085 0.400 1 527 50 50 LYS CD C 28.886 0.400 1 528 50 50 LYS CE C 42.294 0.400 1 529 50 50 LYS N N 128.198 0.400 1 530 51 51 ARG H H 8.500 0.020 1 531 51 51 ARG HA H 4.400 0.020 1 532 51 51 ARG HB2 H 1.843 0.020 2 533 51 51 ARG HB3 H 1.843 0.020 2 534 51 51 ARG HG2 H 1.706 0.020 2 535 51 51 ARG HG3 H 1.706 0.020 2 536 51 51 ARG HD2 H 3.285 0.020 2 537 51 51 ARG HD3 H 3.285 0.020 2 538 51 51 ARG C C 176.884 0.400 1 539 51 51 ARG CA C 57.639 0.400 1 540 51 51 ARG CB C 31.638 0.400 1 541 51 51 ARG CG C 27.736 0.400 1 542 51 51 ARG CD C 43.746 0.400 1 543 51 51 ARG N N 122.262 0.400 1 544 52 52 LYS H H 8.436 0.020 1 545 52 52 LYS HA H 4.496 0.020 1 546 52 52 LYS HB2 H 2.297 0.020 2 547 52 52 LYS HB3 H 2.053 0.020 2 548 52 52 LYS HG2 H 1.378 0.020 2 549 52 52 LYS HG3 H 1.378 0.020 2 550 52 52 LYS HD2 H 1.775 0.020 2 551 52 52 LYS HD3 H 1.610 0.020 2 552 52 52 LYS HE2 H 3.154 0.020 2 553 52 52 LYS HE3 H 3.154 0.020 2 554 52 52 LYS C C 177.238 0.400 1 555 52 52 LYS CA C 57.811 0.400 1 556 52 52 LYS CB C 32.249 0.400 1 557 52 52 LYS CG C 24.873 0.400 1 558 52 52 LYS CD C 29.749 0.400 1 559 52 52 LYS CE C 42.714 0.400 1 560 52 52 LYS N N 118.845 0.400 1 561 53 53 THR H H 7.742 0.020 1 562 53 53 THR HA H 4.130 0.020 1 563 53 53 THR HB H 4.221 0.020 1 564 53 53 THR HG2 H 1.181 0.020 1 565 53 53 THR CA C 63.867 0.400 1 566 53 53 THR CB C 68.818 0.400 1 567 53 53 THR CG2 C 22.195 0.400 1 568 53 53 THR N N 112.914 0.400 1 569 54 54 ASN HA H 4.725 0.020 1 570 54 54 ASN HB2 H 2.871 0.020 2 571 54 54 ASN HB3 H 2.871 0.020 2 572 54 54 ASN C C 175.971 0.400 1 573 54 54 ASN CA C 53.767 0.400 1 574 54 54 ASN CB C 38.353 0.400 1 575 55 55 GLY H H 7.959 0.020 1 576 55 55 GLY HA2 H 3.976 0.020 2 577 55 55 GLY HA3 H 3.976 0.020 2 578 55 55 GLY C C 175.183 0.400 1 579 55 55 GLY CA C 45.849 0.400 1 580 55 55 GLY N N 107.368 0.400 1 581 56 56 GLY H H 7.783 0.020 1 582 56 56 GLY HA2 H 3.979 0.020 2 583 56 56 GLY HA3 H 3.879 0.020 2 584 56 56 GLY C C 173.235 0.400 1 585 56 56 GLY CA C 45.549 0.400 1 586 56 56 GLY N N 107.009 0.400 1 587 57 57 CYS H H 8.011 0.020 1 588 57 57 CYS HB2 H 2.944 0.020 2 589 57 57 CYS HB3 H 2.660 0.020 2 590 57 57 CYS CA C 55.578 0.400 1 591 57 57 CYS CB C 30.748 0.400 1 592 57 57 CYS N N 122.544 0.400 1 593 58 58 PRO HA H 4.263 0.020 1 594 58 58 PRO HB2 H 2.279 0.020 2 595 58 58 PRO HB3 H 1.804 0.020 2 596 58 58 PRO HG2 H 2.059 0.020 2 597 58 58 PRO HD2 H 4.017 0.020 2 598 58 58 PRO HD3 H 4.017 0.020 2 599 58 58 PRO C C 178.527 0.400 1 600 58 58 PRO CA C 65.063 0.400 1 601 58 58 PRO CB C 32.526 0.400 1 602 58 58 PRO CG C 27.381 0.400 1 603 58 58 PRO CD C 51.530 0.400 1 604 59 59 ILE H H 7.802 0.020 1 605 59 59 ILE HA H 3.686 0.020 1 606 59 59 ILE HB H 1.521 0.020 1 607 59 59 ILE HG12 H 1.379 0.020 2 608 59 59 ILE HG13 H 1.379 0.020 2 609 59 59 ILE HG2 H 0.681 0.020 1 610 59 59 ILE HD1 H 0.437 0.020 1 611 59 59 ILE C C 178.195 0.400 1 612 59 59 ILE CA C 64.745 0.400 1 613 59 59 ILE CB C 38.922 0.400 1 614 59 59 ILE CG1 C 28.227 0.400 1 615 59 59 ILE CG2 C 18.260 0.400 1 616 59 59 ILE CD1 C 12.893 0.400 1 617 59 59 ILE N N 120.519 0.400 1 618 60 60 CYS H H 8.914 0.020 1 619 60 60 CYS HA H 4.081 0.020 1 620 60 60 CYS HB2 H 2.963 0.020 2 621 60 60 CYS HB3 H 2.763 0.020 2 622 60 60 CYS C C 177.474 0.400 1 623 60 60 CYS CA C 66.506 0.400 1 624 60 60 CYS CB C 29.203 0.400 1 625 60 60 CYS N N 123.780 0.400 1 626 61 61 LYS H H 7.979 0.020 1 627 61 61 LYS HA H 3.832 0.020 1 628 61 61 LYS HB2 H 1.812 0.020 2 629 61 61 LYS HB3 H 1.684 0.020 2 630 61 61 LYS HG2 H 1.305 0.020 2 631 61 61 LYS HG3 H 1.305 0.020 2 632 61 61 LYS HD2 H 1.584 0.020 2 633 61 61 LYS HD3 H 1.479 0.020 2 634 61 61 LYS HE2 H 2.858 0.020 2 635 61 61 LYS HE3 H 2.858 0.020 2 636 61 61 LYS C C 178.990 0.400 1 637 61 61 LYS CA C 60.073 0.400 1 638 61 61 LYS CB C 32.605 0.400 1 639 61 61 LYS CG C 25.474 0.400 1 640 61 61 LYS CD C 29.483 0.400 1 641 61 61 LYS CE C 41.941 0.400 1 642 61 61 LYS N N 116.676 0.400 1 643 62 62 GLN H H 7.232 0.020 1 644 62 62 GLN HA H 4.124 0.020 1 645 62 62 GLN HG2 H 2.315 0.020 2 646 62 62 GLN HG3 H 2.315 0.020 2 647 62 62 GLN C C 177.948 0.400 1 648 62 62 GLN CA C 58.404 0.400 1 649 62 62 GLN CB C 28.431 0.400 1 650 62 62 GLN CG C 33.849 0.400 1 651 62 62 GLN N N 117.187 0.400 1 652 63 63 LEU H H 8.081 0.020 1 653 63 63 LEU HA H 4.133 0.020 1 654 63 63 LEU HB2 H 1.902 0.020 2 655 63 63 LEU HB3 H 1.923 0.020 2 656 63 63 LEU HD1 H 1.005 0.020 2 657 63 63 LEU HD2 H 1.005 0.020 2 658 63 63 LEU C C 179.129 0.400 1 659 63 63 LEU CA C 57.792 0.400 1 660 63 63 LEU CB C 41.747 0.400 1 661 63 63 LEU CG C 27.579 0.400 1 662 63 63 LEU CD1 C 25.097 0.400 2 663 63 63 LEU N N 119.816 0.400 1 664 64 64 ILE H H 8.434 0.020 1 665 64 64 ILE HA H 3.509 0.020 1 666 64 64 ILE HB H 1.405 0.020 1 667 64 64 ILE HG12 H 0.256 0.020 2 668 64 64 ILE HG13 H 1.042 0.020 2 669 64 64 ILE HG2 H 0.738 0.020 1 670 64 64 ILE HD1 H 0.365 0.020 1 671 64 64 ILE C C 176.806 0.400 1 672 64 64 ILE CA C 65.581 0.400 1 673 64 64 ILE CB C 37.394 0.400 1 674 64 64 ILE CG1 C 29.956 0.400 1 675 64 64 ILE CG2 C 17.183 0.400 1 676 64 64 ILE CD1 C 13.502 0.400 1 677 64 64 ILE N N 120.346 0.400 1 678 65 65 ALA H H 7.224 0.020 1 679 65 65 ALA HA H 4.095 0.020 1 680 65 65 ALA HB H 1.503 0.020 1 681 65 65 ALA C C 180.254 0.400 1 682 65 65 ALA CA C 55.237 0.400 1 683 65 65 ALA CB C 18.368 0.400 1 684 65 65 ALA N N 122.118 0.400 1 685 66 66 LEU H H 7.826 0.020 1 686 66 66 LEU HA H 4.095 0.020 1 687 66 66 LEU HB2 H 1.770 0.020 2 688 66 66 LEU HB3 H 1.645 0.020 2 689 66 66 LEU HD1 H 0.746 0.020 2 690 66 66 LEU HD2 H 0.746 0.020 2 691 66 66 LEU C C 178.900 0.400 1 692 66 66 LEU CA C 57.965 0.400 1 693 66 66 LEU CB C 42.422 0.400 1 694 66 66 LEU CG C 26.864 0.400 1 695 66 66 LEU CD1 C 24.946 0.400 2 696 66 66 LEU N N 117.910 0.400 1 697 67 67 ALA H H 8.863 0.020 1 698 67 67 ALA HA H 3.919 0.020 1 699 67 67 ALA HB H 1.675 0.020 1 700 67 67 ALA C C 179.445 0.400 1 701 67 67 ALA CA C 55.808 0.400 1 702 67 67 ALA CB C 19.076 0.400 1 703 67 67 ALA N N 121.392 0.400 1 704 68 68 ALA H H 8.585 0.020 1 705 68 68 ALA HA H 4.087 0.020 1 706 68 68 ALA HB H 1.497 0.020 1 707 68 68 ALA C C 179.685 0.400 1 708 68 68 ALA CA C 55.559 0.400 1 709 68 68 ALA CB C 18.049 0.400 1 710 68 68 ALA N N 120.019 0.400 1 711 69 69 TYR H H 7.697 0.020 1 712 69 69 TYR HA H 4.170 0.020 1 713 69 69 TYR HB2 H 3.237 0.020 2 714 69 69 TYR HB3 H 3.157 0.020 2 715 69 69 TYR HD1 H 7.167 0.020 1 716 69 69 TYR HD2 H 7.167 0.020 1 717 69 69 TYR HE1 H 6.839 0.020 1 718 69 69 TYR HE2 H 6.839 0.020 1 719 69 69 TYR C C 178.620 0.400 1 720 69 69 TYR CA C 61.533 0.400 1 721 69 69 TYR CB C 38.566 0.400 1 722 69 69 TYR CD1 C 133.148 0.400 3 723 69 69 TYR CD2 C 133.148 0.400 3 724 69 69 TYR CE1 C 118.217 0.400 3 725 69 69 TYR CE2 C 118.217 0.400 3 726 69 69 TYR N N 118.291 0.400 1 727 70 70 HIS H H 8.063 0.020 1 728 70 70 HIS HA H 4.396 0.020 1 729 70 70 HIS HB2 H 3.548 0.020 2 730 70 70 HIS HB3 H 3.224 0.020 2 731 70 70 HIS HD2 H 7.183 0.020 1 732 70 70 HIS HE1 H 8.044 0.020 1 733 70 70 HIS C C 176.785 0.400 1 734 70 70 HIS CA C 58.763 0.400 1 735 70 70 HIS CB C 27.849 0.400 1 736 70 70 HIS CD2 C 129.582 0.400 1 737 70 70 HIS CE1 C 140.121 0.400 1 738 70 70 HIS N N 118.808 0.400 1 739 70 70 HIS ND1 N 172.386 0.400 1 740 70 70 HIS NE2 N 221.464 0.400 1 741 71 71 ALA H H 9.249 0.020 1 742 71 71 ALA HA H 3.907 0.020 1 743 71 71 ALA HB H 1.581 0.020 1 744 71 71 ALA C C 178.867 0.400 1 745 71 71 ALA CA C 54.824 0.400 1 746 71 71 ALA CB C 19.787 0.400 1 747 71 71 ALA N N 122.325 0.400 1 748 72 72 LYS H H 6.937 0.020 1 749 72 72 LYS HA H 3.817 0.020 1 750 72 72 LYS HB2 H 1.420 0.020 2 751 72 72 LYS HB3 H 1.420 0.020 2 752 72 72 LYS HG2 H 1.255 0.020 2 753 72 72 LYS HG3 H 1.151 0.020 2 754 72 72 LYS HD2 H 1.558 0.020 2 755 72 72 LYS HD3 H 1.558 0.020 2 756 72 72 LYS HE2 H 2.870 0.020 2 757 72 72 LYS HE3 H 2.870 0.020 2 758 72 72 LYS C C 176.562 0.400 1 759 72 72 LYS CA C 58.296 0.400 1 760 72 72 LYS CB C 32.514 0.400 1 761 72 72 LYS CG C 24.484 0.400 1 762 72 72 LYS CD C 29.029 0.400 1 763 72 72 LYS CE C 42.097 0.400 1 764 72 72 LYS N N 114.337 0.400 1 765 73 73 HIS H H 7.072 0.020 1 766 73 73 HIS HA H 4.812 0.020 1 767 73 73 HIS HB2 H 3.410 0.020 2 768 73 73 HIS HB3 H 2.904 0.020 2 769 73 73 HIS HD2 H 7.089 0.020 1 770 73 73 HIS HE1 H 8.033 0.020 1 771 73 73 HIS C C 173.605 0.400 1 772 73 73 HIS CA C 54.355 0.400 1 773 73 73 HIS CB C 30.327 0.400 1 774 73 73 HIS CD2 C 121.024 0.400 1 775 73 73 HIS CE1 C 137.439 0.400 1 776 73 73 HIS N N 112.753 0.400 1 777 73 73 HIS ND1 N 196.679 0.400 1 778 73 73 HIS NE2 N 183.298 0.400 1 779 74 74 CYS H H 6.988 0.020 1 780 74 74 CYS HA H 4.115 0.020 1 781 74 74 CYS HB2 H 2.453 0.020 2 782 74 74 CYS HB3 H 1.755 0.020 2 783 74 74 CYS C C 176.135 0.400 1 784 74 74 CYS CA C 60.113 0.400 1 785 74 74 CYS CB C 30.116 0.400 1 786 74 74 CYS N N 123.360 0.400 1 787 75 75 GLN H H 9.115 0.020 1 788 75 75 GLN HA H 4.665 0.020 1 789 75 75 GLN HB2 H 1.837 0.020 2 790 75 75 GLN HB3 H 1.837 0.020 2 791 75 75 GLN HG2 H 2.324 0.020 2 792 75 75 GLN HG3 H 2.324 0.020 2 793 75 75 GLN C C 175.548 0.400 1 794 75 75 GLN CA C 54.654 0.400 1 795 75 75 GLN CB C 29.362 0.400 1 796 75 75 GLN CG C 33.918 0.400 1 797 75 75 GLN N N 128.642 0.400 1 798 76 76 GLU H H 8.219 0.020 1 799 76 76 GLU HA H 4.391 0.020 1 800 76 76 GLU HB2 H 2.024 0.020 2 801 76 76 GLU HB3 H 1.996 0.020 2 802 76 76 GLU HG2 H 2.389 0.020 2 803 76 76 GLU HG3 H 2.333 0.020 2 804 76 76 GLU C C 176.623 0.400 1 805 76 76 GLU CA C 55.826 0.400 1 806 76 76 GLU CB C 30.449 0.400 1 807 76 76 GLU CG C 35.848 0.400 1 808 76 76 GLU N N 122.785 0.400 1 809 77 77 ASN H H 8.876 0.020 1 810 77 77 ASN HA H 4.502 0.020 1 811 77 77 ASN HB2 H 2.825 0.020 2 812 77 77 ASN HB3 H 2.825 0.020 2 813 77 77 ASN C C 175.821 0.400 1 814 77 77 ASN CA C 55.168 0.400 1 815 77 77 ASN CB C 38.535 0.400 1 816 77 77 ASN N N 125.473 0.400 1 817 78 78 LYS H H 8.732 0.020 1 818 78 78 LYS HA H 4.423 0.020 1 819 78 78 LYS HB2 H 1.913 0.020 2 820 78 78 LYS HB3 H 1.913 0.020 2 821 78 78 LYS HG2 H 1.336 0.020 2 822 78 78 LYS HG3 H 1.336 0.020 2 823 78 78 LYS HD2 H 1.653 0.020 2 824 78 78 LYS HD3 H 1.653 0.020 2 825 78 78 LYS HE2 H 2.981 0.020 2 826 78 78 LYS HE3 H 2.981 0.020 2 827 78 78 LYS C C 174.893 0.400 1 828 78 78 LYS CA C 54.617 0.400 1 829 78 78 LYS CB C 31.006 0.400 1 830 78 78 LYS CG C 24.740 0.400 1 831 78 78 LYS CD C 29.171 0.400 1 832 78 78 LYS CE C 42.204 0.400 1 833 78 78 LYS N N 120.776 0.400 1 834 79 79 CYS H H 6.950 0.020 1 835 79 79 CYS HA H 4.303 0.020 1 836 79 79 CYS HB2 H 2.949 0.020 2 837 79 79 CYS HB3 H 2.837 0.020 2 838 79 79 CYS CA C 57.782 0.400 1 839 79 79 CYS CB C 30.687 0.400 1 840 79 79 CYS N N 123.860 0.400 1 841 80 80 PRO HA H 4.678 0.020 1 842 80 80 PRO HB2 H 2.094 0.020 2 843 80 80 PRO HB3 H 2.038 0.020 2 844 80 80 PRO HG2 H 1.663 0.020 2 845 80 80 PRO HG3 H 1.663 0.020 2 846 80 80 PRO HD2 H 4.144 0.020 2 847 80 80 PRO HD3 H 3.855 0.020 2 848 80 80 PRO C C 176.818 0.400 1 849 80 80 PRO CA C 62.950 0.400 1 850 80 80 PRO CB C 32.106 0.400 1 851 80 80 PRO CG C 26.590 0.400 1 852 80 80 PRO CD C 51.367 0.400 1 853 81 81 VAL H H 9.023 0.020 1 854 81 81 VAL HA H 3.525 0.020 1 855 81 81 VAL HB H 2.192 0.020 1 856 81 81 VAL HG1 H 0.681 0.020 2 857 81 81 VAL HG2 H 0.407 0.020 2 858 81 81 VAL CA C 62.488 0.400 1 859 81 81 VAL CB C 31.554 0.400 1 860 81 81 VAL CG1 C 18.302 0.400 2 861 81 81 VAL CG2 C 24.119 0.400 2 862 81 81 VAL N N 127.712 0.400 1 863 82 82 PRO HA H 3.980 0.020 1 864 82 82 PRO HB2 H 1.901 0.020 2 865 82 82 PRO HB3 H 1.901 0.020 2 866 82 82 PRO C C 174.654 0.400 1 867 82 82 PRO CA C 64.198 0.400 1 868 82 82 PRO CB C 31.644 0.400 1 869 82 82 PRO CG C 28.338 0.400 1 870 82 82 PRO CD C 50.506 0.400 1 871 83 83 PHE H H 7.977 0.020 1 872 83 83 PHE HA H 4.219 0.020 1 873 83 83 PHE HB2 H 3.546 0.020 2 874 83 83 PHE HB3 H 3.220 0.020 2 875 83 83 PHE HD1 H 7.077 0.020 1 876 83 83 PHE HD2 H 7.077 0.020 1 877 83 83 PHE HE1 H 7.339 0.020 1 878 83 83 PHE HE2 H 7.339 0.020 1 879 83 83 PHE HZ H 7.403 0.020 1 880 83 83 PHE C C 175.242 0.400 1 881 83 83 PHE CA C 60.939 0.400 1 882 83 83 PHE CB C 37.328 0.400 1 883 83 83 PHE CD1 C 131.802 0.400 3 884 83 83 PHE CD2 C 131.802 0.400 3 885 83 83 PHE CE1 C 131.001 0.400 3 886 83 83 PHE CE2 C 131.001 0.400 3 887 83 83 PHE CZ C 129.093 0.400 1 888 83 83 PHE N N 111.431 0.400 1 889 84 84 CYS H H 7.768 0.020 1 890 84 84 CYS HA H 3.978 0.020 1 891 84 84 CYS HB2 H 3.235 0.020 2 892 84 84 CYS HB3 H 2.762 0.020 2 893 84 84 CYS C C 176.906 0.400 1 894 84 84 CYS CA C 65.021 0.400 1 895 84 84 CYS CB C 29.871 0.400 1 896 84 84 CYS N N 124.129 0.400 1 897 85 85 LEU H H 8.215 0.020 1 898 85 85 LEU HA H 4.023 0.020 1 899 85 85 LEU HB2 H 1.762 0.020 2 900 85 85 LEU HB3 H 1.762 0.020 2 901 85 85 LEU HG H 1.552 0.020 1 902 85 85 LEU HD1 H 0.952 0.020 2 903 85 85 LEU HD2 H 0.952 0.020 2 904 85 85 LEU C C 179.341 0.400 1 905 85 85 LEU CA C 58.397 0.400 1 906 85 85 LEU CB C 41.098 0.400 1 907 85 85 LEU CG C 27.220 0.400 1 908 85 85 LEU CD1 C 24.776 0.400 2 909 85 85 LEU N N 114.523 0.400 1 910 86 86 ASN H H 7.756 0.020 1 911 86 86 ASN HA H 4.394 0.020 1 912 86 86 ASN HB2 H 2.881 0.020 2 913 86 86 ASN HB3 H 2.881 0.020 2 914 86 86 ASN C C 177.698 0.400 1 915 86 86 ASN CA C 56.672 0.400 1 916 86 86 ASN CB C 38.861 0.400 1 917 86 86 ASN N N 115.678 0.400 1 918 87 87 ILE H H 8.457 0.020 1 919 87 87 ILE HA H 3.700 0.020 1 920 87 87 ILE HB H 2.018 0.020 1 921 87 87 ILE HG12 H 1.678 0.020 2 922 87 87 ILE HG13 H 1.678 0.020 2 923 87 87 ILE HG2 H 0.851 0.020 1 924 87 87 ILE HD1 H 0.782 0.020 1 925 87 87 ILE C C 179.352 0.400 1 926 87 87 ILE CA C 64.583 0.400 1 927 87 87 ILE CB C 37.823 0.400 1 928 87 87 ILE CG1 C 28.994 0.400 1 929 87 87 ILE CG2 C 17.864 0.400 1 930 87 87 ILE CD1 C 13.528 0.400 1 931 87 87 ILE N N 121.044 0.400 1 932 88 88 LYS H H 8.589 0.020 1 933 88 88 LYS HA H 3.991 0.020 1 934 88 88 LYS HB2 H 2.007 0.020 2 935 88 88 LYS HB3 H 1.950 0.020 2 936 88 88 LYS HG2 H 1.426 0.020 2 937 88 88 LYS HG3 H 1.426 0.020 2 938 88 88 LYS HD2 H 1.815 0.020 2 939 88 88 LYS HD3 H 1.689 0.020 2 940 88 88 LYS C C 179.078 0.400 1 941 88 88 LYS CA C 60.327 0.400 1 942 88 88 LYS CB C 32.593 0.400 1 943 88 88 LYS CG C 26.176 0.400 1 944 88 88 LYS CD C 30.629 0.400 1 945 88 88 LYS CE C 41.939 0.400 1 946 88 88 LYS N N 120.209 0.400 1 947 89 89 GLN H H 8.024 0.020 1 948 89 89 GLN HA H 4.196 0.020 1 949 89 89 GLN HB2 H 2.171 0.020 2 950 89 89 GLN HB3 H 2.171 0.020 2 951 89 89 GLN HG2 H 2.605 0.020 2 952 89 89 GLN HG3 H 2.433 0.020 2 953 89 89 GLN C C 177.339 0.400 1 954 89 89 GLN CA C 57.607 0.400 1 955 89 89 GLN CB C 28.950 0.400 1 956 89 89 GLN CG C 34.275 0.400 1 957 89 89 GLN N N 116.446 0.400 1 958 90 90 LYS H H 7.871 0.020 1 959 90 90 LYS HA H 4.298 0.020 1 960 90 90 LYS HB2 H 1.954 0.020 2 961 90 90 LYS HB3 H 1.954 0.020 2 962 90 90 LYS HG2 H 1.556 0.020 2 963 90 90 LYS HG3 H 1.505 0.020 2 964 90 90 LYS HD2 H 1.694 0.020 2 965 90 90 LYS HD3 H 1.694 0.020 2 966 90 90 LYS HE2 H 3.003 0.020 2 967 90 90 LYS HE3 H 3.003 0.020 2 968 90 90 LYS C C 177.568 0.400 1 969 90 90 LYS CA C 57.128 0.400 1 970 90 90 LYS CB C 32.914 0.400 1 971 90 90 LYS CG C 25.078 0.400 1 972 90 90 LYS CD C 29.074 0.400 1 973 90 90 LYS CE C 42.234 0.400 1 974 90 90 LYS N N 118.180 0.400 1 975 91 91 GLY H H 8.116 0.020 1 976 91 91 GLY HA2 H 4.116 0.020 2 977 91 91 GLY HA3 H 3.945 0.020 2 978 91 91 GLY C C 174.202 0.400 1 979 91 91 GLY CA C 45.615 0.400 1 980 91 91 GLY N N 107.979 0.400 1 981 92 92 THR H H 7.947 0.020 1 982 92 92 THR HA H 4.351 0.020 1 983 92 92 THR HG2 H 1.153 0.020 1 984 92 92 THR C C 174.544 0.400 1 985 92 92 THR CA C 61.775 0.400 1 986 92 92 THR CB C 69.752 0.400 1 987 92 92 THR CG2 C 21.623 0.400 1 988 92 92 THR N N 113.274 0.400 1 989 93 93 ILE H H 8.144 0.020 1 990 93 93 ILE HA H 4.157 0.020 1 991 93 93 ILE HB H 1.839 0.020 1 992 93 93 ILE HG12 H 1.444 0.020 2 993 93 93 ILE HG13 H 1.145 0.020 2 994 93 93 ILE HG2 H 0.852 0.020 1 995 93 93 ILE HD1 H 0.821 0.020 1 996 93 93 ILE C C 176.246 0.400 1 997 93 93 ILE CA C 61.396 0.400 1 998 93 93 ILE CB C 38.840 0.400 1 999 93 93 ILE CG1 C 27.444 0.400 1 1000 93 93 ILE CG2 C 17.797 0.400 1 1001 93 93 ILE CD1 C 13.271 0.400 1 1002 93 93 ILE N N 122.326 0.400 1 1003 94 94 GLU H H 8.469 0.020 1 1004 94 94 GLU HA H 4.239 0.020 1 1005 94 94 GLU HB2 H 2.028 0.020 2 1006 94 94 GLU HB3 H 1.939 0.020 2 1007 94 94 GLU HG2 H 2.251 0.020 2 1008 94 94 GLU HG3 H 2.251 0.020 2 1009 94 94 GLU C C 176.929 0.400 1 1010 94 94 GLU CA C 57.047 0.400 1 1011 94 94 GLU CB C 30.147 0.400 1 1012 94 94 GLU CG C 36.354 0.400 1 1013 94 94 GLU N N 124.282 0.400 1 1014 95 95 GLY H H 8.359 0.020 1 1015 95 95 GLY HA2 H 3.941 0.020 2 1016 95 95 GLY HA3 H 3.941 0.020 2 1017 95 95 GLY C C 174.377 0.400 1 1018 95 95 GLY CA C 45.539 0.400 1 1019 95 95 GLY N N 109.877 0.400 1 1020 96 96 ARG H H 8.156 0.020 1 1021 96 96 ARG HA H 4.360 0.020 1 1022 96 96 ARG HB2 H 1.899 0.020 2 1023 96 96 ARG HB3 H 1.758 0.020 2 1024 96 96 ARG HG2 H 1.620 0.020 2 1025 96 96 ARG HG3 H 1.620 0.020 2 1026 96 96 ARG HD2 H 3.161 0.020 2 1027 96 96 ARG HD3 H 3.161 0.020 2 1028 96 96 ARG C C 176.920 0.400 1 1029 96 96 ARG CA C 56.255 0.400 1 1030 96 96 ARG CB C 30.789 0.400 1 1031 96 96 ARG CG C 27.151 0.400 1 1032 96 96 ARG CD C 43.460 0.400 1 1033 96 96 ARG N N 120.181 0.400 1 1034 97 97 GLY H H 8.535 0.020 1 1035 97 97 GLY HA2 H 3.967 0.020 2 1036 97 97 GLY HA3 H 3.967 0.020 2 1037 97 97 GLY C C 174.156 0.400 1 1038 97 97 GLY CA C 45.582 0.400 1 1039 97 97 GLY N N 109.645 0.400 1 1040 98 98 ASN H H 8.280 0.020 1 1041 98 98 ASN HA H 4.670 0.020 1 1042 98 98 ASN HB2 H 2.753 0.020 2 1043 98 98 ASN HB3 H 2.753 0.020 2 1044 98 98 ASN C C 175.472 0.400 1 1045 98 98 ASN CA C 53.512 0.400 1 1046 98 98 ASN CB C 38.899 0.400 1 1047 98 98 ASN N N 118.472 0.400 1 1048 99 99 GLU H H 8.568 0.020 1 1049 99 99 GLU HA H 4.184 0.020 1 1050 99 99 GLU HB2 H 1.902 0.020 2 1051 99 99 GLU HB3 H 1.850 0.020 2 1052 99 99 GLU HG2 H 2.119 0.020 2 1053 99 99 GLU HG3 H 2.078 0.020 2 1054 99 99 GLU C C 176.174 0.400 1 1055 99 99 GLU CA C 57.275 0.400 1 1056 99 99 GLU CB C 29.883 0.400 1 1057 99 99 GLU CG C 36.203 0.400 1 1058 99 99 GLU N N 120.852 0.400 1 1059 100 100 PHE H H 8.102 0.020 1 1060 100 100 PHE HA H 4.613 0.020 1 1061 100 100 PHE HB2 H 3.120 0.020 2 1062 100 100 PHE HB3 H 3.001 0.020 2 1063 100 100 PHE HD1 H 7.208 0.020 1 1064 100 100 PHE HD2 H 7.208 0.020 1 1065 100 100 PHE HE1 H 7.281 0.020 1 1066 100 100 PHE HE2 H 7.281 0.020 1 1067 100 100 PHE HZ H 7.226 0.020 1 1068 100 100 PHE C C 175.156 0.400 1 1069 100 100 PHE CA C 57.660 0.400 1 1070 100 100 PHE CB C 39.570 0.400 1 1071 100 100 PHE CD1 C 131.911 0.400 3 1072 100 100 PHE CD2 C 131.837 0.400 3 1073 100 100 PHE CE1 C 131.257 0.400 3 1074 100 100 PHE CE2 C 131.257 0.400 3 1075 100 100 PHE CZ C 129.620 0.400 1 1076 100 100 PHE N N 119.890 0.400 1 1077 101 101 LEU H H 7.869 0.020 1 1078 101 101 LEU HA H 4.348 0.020 1 1079 101 101 LEU HB2 H 1.466 0.020 2 1080 101 101 LEU HB3 H 1.466 0.020 2 1081 101 101 LEU HG H 1.505 0.020 1 1082 101 101 LEU HD1 H 0.796 0.020 2 1083 101 101 LEU HD2 H 0.796 0.020 2 1084 101 101 LEU C C 175.949 0.400 1 1085 101 101 LEU CA C 54.573 0.400 1 1086 101 101 LEU CB C 42.752 0.400 1 1087 101 101 LEU CG C 26.926 0.400 1 1088 101 101 LEU CD1 C 25.272 0.400 2 1089 101 101 LEU CD2 C 24.174 0.400 2 1090 101 101 LEU N N 122.919 0.400 1 1091 102 102 SER H H 8.101 0.020 1 1092 102 102 SER HB2 H 3.893 0.020 2 1093 102 102 SER HB3 H 4.053 0.020 2 1094 102 102 SER CA C 55.863 0.400 1 1095 102 102 SER CB C 63.611 0.400 1 1096 102 102 SER N N 118.019 0.400 1 1097 103 103 PRO HA H 4.168 0.020 1 1098 103 103 PRO HB2 H 2.278 0.020 2 1099 103 103 PRO HB3 H 2.122 0.020 2 1100 103 103 PRO HG2 H 1.971 0.020 2 1101 103 103 PRO HG3 H 1.971 0.020 2 1102 103 103 PRO HD2 H 3.904 0.020 2 1103 103 103 PRO HD3 H 3.859 0.020 2 1104 103 103 PRO C C 177.860 0.400 1 1105 103 103 PRO CA C 64.978 0.400 1 1106 103 103 PRO CB C 32.014 0.400 1 1107 103 103 PRO CG C 27.764 0.400 1 1108 103 103 PRO CD C 50.793 0.400 1 1109 104 104 GLU H H 8.610 0.020 1 1110 104 104 GLU HA H 4.116 0.020 1 1111 104 104 GLU HB2 H 1.978 0.020 2 1112 104 104 GLU HB3 H 1.978 0.020 2 1113 104 104 GLU HG2 H 2.276 0.020 2 1114 104 104 GLU HG3 H 2.276 0.020 2 1115 104 104 GLU C C 177.835 0.400 1 1116 104 104 GLU CA C 58.735 0.400 1 1117 104 104 GLU CB C 29.185 0.400 1 1118 104 104 GLU CG C 36.563 0.400 1 1119 104 104 GLU N N 117.800 0.400 1 1120 105 105 VAL H H 7.539 0.020 1 1121 105 105 VAL HA H 3.824 0.020 1 1122 105 105 VAL HB H 2.017 0.020 1 1123 105 105 VAL HG1 H 0.877 0.020 2 1124 105 105 VAL HG2 H 0.728 0.020 2 1125 105 105 VAL C C 177.235 0.400 1 1126 105 105 VAL CA C 64.562 0.400 1 1127 105 105 VAL CB C 31.971 0.400 1 1128 105 105 VAL CG1 C 21.774 0.400 2 1129 105 105 VAL CG2 C 21.077 0.400 2 1130 105 105 VAL N N 118.580 0.400 1 1131 106 106 PHE H H 7.785 0.020 1 1132 106 106 PHE HA H 4.245 0.020 1 1133 106 106 PHE HB2 H 2.911 0.020 2 1134 106 106 PHE HB3 H 2.966 0.020 2 1135 106 106 PHE HD1 H 7.105 0.020 1 1136 106 106 PHE HD2 H 7.105 0.020 1 1137 106 106 PHE HE1 H 7.149 0.020 1 1138 106 106 PHE HE2 H 7.149 0.020 1 1139 106 106 PHE HZ H 7.064 0.020 1 1140 106 106 PHE C C 176.516 0.400 1 1141 106 106 PHE CA C 59.737 0.400 1 1142 106 106 PHE CB C 38.720 0.400 1 1143 106 106 PHE CD1 C 131.659 0.400 3 1144 106 106 PHE CD2 C 131.659 0.400 3 1145 106 106 PHE CE1 C 131.044 0.400 3 1146 106 106 PHE CE2 C 131.044 0.400 3 1147 106 106 PHE CZ C 129.382 0.400 1 1148 106 106 PHE N N 118.407 0.400 1 1149 107 107 GLN H H 7.867 0.020 1 1150 107 107 GLN HA H 4.006 0.020 1 1151 107 107 GLN HB2 H 2.061 0.020 2 1152 107 107 GLN HB3 H 2.061 0.020 2 1153 107 107 GLN HG2 H 2.307 0.020 2 1154 107 107 GLN HG3 H 2.307 0.020 2 1155 107 107 GLN C C 176.746 0.400 1 1156 107 107 GLN CA C 57.897 0.400 1 1157 107 107 GLN CB C 28.661 0.400 1 1158 107 107 GLN CG C 34.166 0.400 1 1159 107 107 GLN N N 117.837 0.400 1 1160 108 108 HIS H H 7.829 0.020 1 1161 108 108 HIS HA H 4.525 0.020 1 1162 108 108 HIS HB2 H 3.170 0.020 2 1163 108 108 HIS HB3 H 3.060 0.020 2 1164 108 108 HIS HD2 H 7.166 0.020 1 1165 108 108 HIS HE1 H 8.237 0.020 1 1166 108 108 HIS C C 176.631 0.400 1 1167 108 108 HIS CA C 56.786 0.400 1 1168 108 108 HIS CB C 29.168 0.400 1 1169 108 108 HIS CD2 C 120.342 0.400 1 1170 108 108 HIS CE1 C 137.362 0.400 1 1171 108 108 HIS N N 115.629 0.400 1 1172 108 108 HIS ND1 N 195.801 0.400 1 1173 108 108 HIS NE2 N 178.197 0.400 1 1174 109 109 ILE H H 7.549 0.020 1 1175 109 109 ILE HA H 3.802 0.020 1 1176 109 109 ILE HB H 1.679 0.020 1 1177 109 109 ILE HG12 H 0.949 0.020 2 1178 109 109 ILE HG13 H 0.949 0.020 2 1179 109 109 ILE HG2 H 0.560 0.020 1 1180 109 109 ILE HD1 H 0.653 0.020 1 1181 109 109 ILE C C 176.187 0.400 1 1182 109 109 ILE CA C 63.871 0.400 1 1183 109 109 ILE CB C 37.988 0.400 1 1184 109 109 ILE CG1 C 28.294 0.400 1 1185 109 109 ILE CG2 C 17.363 0.400 1 1186 109 109 ILE CD1 C 13.823 0.400 1 1187 109 109 ILE N N 119.705 0.400 1 1188 110 110 TRP H H 7.685 0.020 1 1189 110 110 TRP HA H 4.504 0.020 1 1190 110 110 TRP HB2 H 3.288 0.020 2 1191 110 110 TRP HB3 H 3.132 0.020 2 1192 110 110 TRP HD1 H 7.150 0.020 1 1193 110 110 TRP HE1 H 9.991 0.020 1 1194 110 110 TRP HE3 H 7.482 0.020 1 1195 110 110 TRP HZ2 H 7.342 0.020 1 1196 110 110 TRP HZ3 H 7.028 0.020 1 1197 110 110 TRP HH2 H 7.083 0.020 1 1198 110 110 TRP C C 177.709 0.400 1 1199 110 110 TRP CA C 58.474 0.400 1 1200 110 110 TRP CB C 28.877 0.400 1 1201 110 110 TRP CD1 C 127.410 0.400 1 1202 110 110 TRP CE3 C 120.693 0.400 1 1203 110 110 TRP CZ2 C 114.390 0.400 1 1204 110 110 TRP CZ3 C 121.684 0.400 1 1205 110 110 TRP CH2 C 124.204 0.400 1 1206 110 110 TRP N N 119.139 0.400 1 1207 110 110 TRP NE1 N 129.025 0.400 1 1208 111 111 ASP H H 8.053 0.020 1 1209 111 111 ASP HA H 4.445 0.020 1 1210 111 111 ASP HB2 H 2.661 0.020 2 1211 111 111 ASP HB3 H 2.614 0.020 2 1212 111 111 ASP C C 177.891 0.400 1 1213 111 111 ASP CA C 56.537 0.400 1 1214 111 111 ASP CB C 40.321 0.400 1 1215 111 111 ASP N N 119.509 0.400 1 1216 112 112 PHE H H 7.769 0.020 1 1217 112 112 PHE HA H 4.416 0.020 1 1218 112 112 PHE HB2 H 3.196 0.020 2 1219 112 112 PHE HB3 H 3.096 0.020 2 1220 112 112 PHE HD1 H 7.215 0.020 1 1221 112 112 PHE HD2 H 7.215 0.020 1 1222 112 112 PHE HE1 H 7.229 0.020 1 1223 112 112 PHE HE2 H 7.229 0.020 1 1224 112 112 PHE HZ H 7.224 0.020 1 1225 112 112 PHE C C 176.554 0.400 1 1226 112 112 PHE CA C 59.333 0.400 1 1227 112 112 PHE CB C 39.041 0.400 1 1228 112 112 PHE CD1 C 131.834 0.400 3 1229 112 112 PHE CD2 C 131.841 0.400 3 1230 112 112 PHE CE1 C 131.150 0.400 3 1231 112 112 PHE CE2 C 131.150 0.400 3 1232 112 112 PHE CZ C 129.604 0.400 1 1233 112 112 PHE N N 118.507 0.400 1 1234 113 113 LEU H H 7.768 0.020 1 1235 113 113 LEU HA H 4.087 0.020 1 1236 113 113 LEU HB2 H 1.750 0.020 2 1237 113 113 LEU HB3 H 1.687 0.020 2 1238 113 113 LEU HG H 1.521 0.020 1 1239 113 113 LEU HD1 H 0.832 0.020 2 1240 113 113 LEU HD2 H 0.832 0.020 2 1241 113 113 LEU C C 177.359 0.400 1 1242 113 113 LEU CA C 55.968 0.400 1 1243 113 113 LEU CB C 42.318 0.400 1 1244 113 113 LEU CG C 23.583 0.400 1 1245 113 113 LEU CD1 C 25.953 0.400 2 1246 113 113 LEU N N 118.879 0.400 1 1247 114 114 GLU H H 7.880 0.020 1 1248 114 114 GLU HA H 4.232 0.020 1 1249 114 114 GLU HB2 H 2.091 0.020 2 1250 114 114 GLU HB3 H 1.923 0.020 2 1251 114 114 GLU HG2 H 2.253 0.020 2 1252 114 114 GLU HG3 H 2.179 0.020 2 1253 114 114 GLU C C 176.380 0.400 1 1254 114 114 GLU CA C 56.551 0.400 1 1255 114 114 GLU CB C 30.274 0.400 1 1256 114 114 GLU CG C 36.331 0.400 1 1257 114 114 GLU N N 118.186 0.400 1 1258 115 115 GLN H H 7.838 0.020 1 1259 115 115 GLN HA H 4.572 0.020 1 1260 115 115 GLN HB2 H 2.072 0.020 2 1261 115 115 GLN HB3 H 1.951 0.020 2 1262 115 115 GLN CA C 53.820 0.400 1 1263 115 115 GLN CB C 28.900 0.400 1 1264 115 115 GLN N N 120.591 0.400 1 1265 116 116 PRO HA H 4.454 0.020 1 1266 116 116 PRO HB2 H 2.259 0.020 2 1267 116 116 PRO HB3 H 2.259 0.020 2 1268 116 116 PRO HG2 H 2.009 0.020 2 1269 116 116 PRO HG3 H 1.900 0.020 2 1270 116 116 PRO HD2 H 3.647 0.020 2 1271 116 116 PRO HD3 H 3.771 0.020 2 1272 116 116 PRO C C 177.149 0.400 1 1273 116 116 PRO CA C 63.212 0.400 1 1274 116 116 PRO CB C 32.011 0.400 1 1275 116 116 PRO CG C 27.499 0.400 1 1276 116 116 PRO CD C 50.589 0.400 1 1277 117 117 ILE H H 8.244 0.020 1 1278 117 117 ILE HA H 4.152 0.020 1 1279 117 117 ILE HB H 1.861 0.020 1 1280 117 117 ILE HG12 H 1.504 0.020 2 1281 117 117 ILE HG13 H 1.198 0.020 2 1282 117 117 ILE HG2 H 0.917 0.020 1 1283 117 117 ILE HD1 H 0.861 0.020 1 1284 117 117 ILE C C 176.355 0.400 1 1285 117 117 ILE CA C 61.479 0.400 1 1286 117 117 ILE CB C 38.825 0.400 1 1287 117 117 ILE CG1 C 27.598 0.400 1 1288 117 117 ILE CG2 C 17.706 0.400 1 1289 117 117 ILE CD1 C 13.298 0.400 1 1290 117 117 ILE N N 121.002 0.400 1 1291 118 118 SER H H 8.274 0.020 1 1292 118 118 SER HA H 4.491 0.020 1 1293 118 118 SER HB2 H 3.894 0.020 2 1294 118 118 SER HB3 H 3.855 0.020 2 1295 118 118 SER C C 174.608 0.400 1 1296 118 118 SER CA C 58.310 0.400 1 1297 118 118 SER CB C 63.868 0.400 1 1298 118 118 SER N N 118.852 0.400 1 1299 119 119 SER H H 8.276 0.020 1 1300 119 119 SER HA H 4.510 0.020 1 1301 119 119 SER HB2 H 3.893 0.020 2 1302 119 119 SER HB3 H 3.893 0.020 2 1303 119 119 SER C C 174.336 0.400 1 1304 119 119 SER CA C 58.471 0.400 1 1305 119 119 SER CB C 63.989 0.400 1 1306 119 119 SER N N 117.808 0.400 1 1307 120 120 VAL H H 8.026 0.020 1 1308 120 120 VAL HA H 4.161 0.020 1 1309 120 120 VAL HB H 2.086 0.020 1 1310 120 120 VAL HG1 H 0.917 0.020 2 1311 120 120 VAL HG2 H 0.917 0.020 2 1312 120 120 VAL C C 175.803 0.400 1 1313 120 120 VAL CA C 62.240 0.400 1 1314 120 120 VAL CB C 32.684 0.400 1 1315 120 120 VAL CG1 C 20.961 0.400 2 1316 120 120 VAL N N 121.017 0.400 1 1317 121 121 GLN H H 8.312 0.020 1 1318 121 121 GLN HA H 4.653 0.020 1 1319 121 121 GLN HB2 H 2.092 0.020 2 1320 121 121 GLN HB3 H 1.954 0.020 2 1321 121 121 GLN CA C 53.498 0.400 1 1322 121 121 GLN CB C 29.126 0.400 1 1323 121 121 GLN N N 125.089 0.400 1 1324 122 122 PRO HA H 4.481 0.020 1 1325 122 122 PRO HB2 H 2.295 0.020 2 1326 122 122 PRO HB3 H 1.996 0.020 2 1327 122 122 PRO HG2 H 1.984 0.020 2 1328 122 122 PRO HG3 H 1.984 0.020 2 1329 122 122 PRO HD2 H 3.809 0.020 2 1330 122 122 PRO HD3 H 3.685 0.020 2 1331 122 122 PRO C C 176.726 0.400 1 1332 122 122 PRO CA C 63.136 0.400 1 1333 122 122 PRO CB C 32.210 0.400 1 1334 122 122 PRO CG C 27.481 0.400 1 1335 122 122 PRO CD C 50.787 0.400 1 1336 123 123 ILE H H 8.178 0.020 1 1337 123 123 ILE HA H 4.213 0.020 1 1338 123 123 ILE HB H 1.896 0.020 1 1339 123 123 ILE HG12 H 1.479 0.020 2 1340 123 123 ILE HG13 H 1.175 0.020 2 1341 123 123 ILE HG2 H 0.930 0.020 1 1342 123 123 ILE HD1 H 0.863 0.020 1 1343 123 123 ILE C C 175.103 0.400 1 1344 123 123 ILE CA C 61.231 0.400 1 1345 123 123 ILE CB C 39.229 0.400 1 1346 123 123 ILE CG1 C 27.127 0.400 1 1347 123 123 ILE CG2 C 17.812 0.400 1 1348 123 123 ILE CD1 C 13.433 0.400 1 1349 123 123 ILE N N 120.218 0.400 1 1350 124 124 ASP H H 7.888 0.020 1 1351 124 124 ASP CA C 55.764 0.400 1 1352 124 124 ASP CB C 42.422 0.400 1 1353 124 124 ASP N N 128.969 0.400 1 stop_ save_