data_11500 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; solution structure of PARP11 WWE domain ; _BMRB_accession_number 11500 _BMRB_flat_file_name bmr11500.str _Entry_type original _Submission_date 2012-05-08 _Accession_date 2012-05-09 _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 He Fahu . . 2 Muto Yutaka . . 3 Inoue Makoto . . 4 Kigawa Takanori . . 5 Shirouzu Mikako . . 6 Terada Takaho . . 7 Yokoyama Shigeyuki . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 575 "13C chemical shifts" 428 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-12-18 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 11472 'The same citation' 11499 'The same citation' 11501 'The same citation' stop_ _Original_release_date 2012-05-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural insight into the interaction of ADP-ribose with the PARP WWE domains. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23010590 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 He Fahu . . 2 Tsuda Kengo . . 3 Takahashi Mari . . 4 Kuwasako Kanako . . 5 Terada Takano . . 6 Shirouzu Mikako . . 7 Watanabe Satoru . . 8 Kigawa Takanori . . 9 Kobayashi Naohiro . . 10 Guntert Peter . . 11 Yokoyama Shigeyuki . . 12 Muto Yutaka . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_name_full 'FEBS letters' _Journal_volume 586 _Journal_issue 21 _Journal_ISSN 0014-5793 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3858 _Page_last 3864 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PARP11 WWE domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label WWE $PARP11 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_PARP11 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PARP11 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; GSSGSSGNEVDDMDTSDTQW GWFYLAECGKWHMFQPDTNS QCSVSSEDIEKSFKTNPCGS ISFTTSKFSYKIDFAEMKQM NLTTGKQRLIKRAPFSSGPS SG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 ASN 9 GLU 10 VAL 11 ASP 12 ASP 13 MET 14 ASP 15 THR 16 SER 17 ASP 18 THR 19 GLN 20 TRP 21 GLY 22 TRP 23 PHE 24 TYR 25 LEU 26 ALA 27 GLU 28 CYS 29 GLY 30 LYS 31 TRP 32 HIS 33 MET 34 PHE 35 GLN 36 PRO 37 ASP 38 THR 39 ASN 40 SER 41 GLN 42 CYS 43 SER 44 VAL 45 SER 46 SER 47 GLU 48 ASP 49 ILE 50 GLU 51 LYS 52 SER 53 PHE 54 LYS 55 THR 56 ASN 57 PRO 58 CYS 59 GLY 60 SER 61 ILE 62 SER 63 PHE 64 THR 65 THR 66 SER 67 LYS 68 PHE 69 SER 70 TYR 71 LYS 72 ILE 73 ASP 74 PHE 75 ALA 76 GLU 77 MET 78 LYS 79 GLN 80 MET 81 ASN 82 LEU 83 THR 84 THR 85 GLY 86 LYS 87 GLN 88 ARG 89 LEU 90 ILE 91 LYS 92 ARG 93 ALA 94 PRO 95 PHE 96 SER 97 SER 98 GLY 99 PRO 100 SER 101 SER 102 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PARP11 Human 9606 Eukaryota Metazoa Homo sapiens 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 $PARP11 'recombinant technology' 'E. coli' Escherichia coli . P-000001 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PARP11 1.0 mM '[U-99% 13C; U-99% 15N]' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version . loop_ _Vendor _Address _Electronic_address 'N. Kobayahsi' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 . mM 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name WWE _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 6 6 SER HA H 4.470 0.030 1 2 6 6 SER HB2 H 3.889 0.030 2 3 6 6 SER HB3 H 3.889 0.030 2 4 6 6 SER C C 174.999 0.300 1 5 6 6 SER CA C 58.650 0.300 1 6 6 6 SER CB C 64.026 0.300 1 7 7 7 GLY H H 8.443 0.030 1 8 7 7 GLY HA2 H 3.996 0.030 2 9 7 7 GLY HA3 H 3.918 0.030 2 10 7 7 GLY C C 173.832 0.300 1 11 7 7 GLY CA C 45.416 0.300 1 12 7 7 GLY N N 110.810 0.300 1 13 8 8 ASN H H 8.296 0.030 1 14 8 8 ASN HA H 4.719 0.030 1 15 8 8 ASN HB2 H 2.789 0.030 2 16 8 8 ASN HB3 H 2.676 0.030 2 17 8 8 ASN HD21 H 6.882 0.030 2 18 8 8 ASN HD22 H 7.551 0.030 2 19 8 8 ASN C C 175.172 0.300 1 20 8 8 ASN CA C 53.146 0.300 1 21 8 8 ASN CB C 39.106 0.300 1 22 8 8 ASN N N 118.536 0.300 1 23 8 8 ASN ND2 N 113.031 0.300 1 24 9 9 GLU H H 8.545 0.030 1 25 9 9 GLU HA H 4.246 0.030 1 26 9 9 GLU HB2 H 2.014 0.030 2 27 9 9 GLU HB3 H 1.911 0.030 2 28 9 9 GLU HG2 H 2.237 0.030 2 29 9 9 GLU HG3 H 2.237 0.030 2 30 9 9 GLU C C 176.535 0.300 1 31 9 9 GLU CA C 57.133 0.300 1 32 9 9 GLU CB C 29.944 0.300 1 33 9 9 GLU CG C 36.328 0.300 1 34 9 9 GLU N N 121.309 0.300 1 35 10 10 VAL H H 8.105 0.030 1 36 10 10 VAL HA H 4.086 0.030 1 37 10 10 VAL HB H 2.035 0.030 1 38 10 10 VAL HG1 H 0.867 0.030 2 39 10 10 VAL HG2 H 0.879 0.030 2 40 10 10 VAL C C 175.837 0.300 1 41 10 10 VAL CA C 62.242 0.300 1 42 10 10 VAL CB C 32.912 0.300 1 43 10 10 VAL CG1 C 20.410 0.300 2 44 10 10 VAL CG2 C 21.232 0.300 2 45 10 10 VAL N N 119.860 0.300 1 46 11 11 ASP H H 8.317 0.030 1 47 11 11 ASP HA H 4.573 0.030 1 48 11 11 ASP HB2 H 2.665 0.030 2 49 11 11 ASP HB3 H 2.550 0.030 2 50 11 11 ASP C C 175.973 0.300 1 51 11 11 ASP CA C 54.430 0.300 1 52 11 11 ASP CB C 41.434 0.300 1 53 11 11 ASP N N 123.798 0.300 1 54 12 12 ASP H H 8.241 0.030 1 55 12 12 ASP HA H 4.542 0.030 1 56 12 12 ASP HB2 H 2.647 0.030 2 57 12 12 ASP HB3 H 2.582 0.030 2 58 12 12 ASP C C 176.297 0.300 1 59 12 12 ASP CA C 54.480 0.300 1 60 12 12 ASP CB C 41.056 0.300 1 61 12 12 ASP N N 121.013 0.300 1 62 13 13 MET H H 8.248 0.030 1 63 13 13 MET HA H 4.387 0.030 1 64 13 13 MET HB2 H 2.044 0.030 2 65 13 13 MET HB3 H 1.992 0.030 2 66 13 13 MET HE H 2.022 0.030 . 67 13 13 MET HG2 H 2.549 0.030 2 68 13 13 MET HG3 H 2.466 0.030 2 69 13 13 MET C C 176.084 0.300 1 70 13 13 MET CA C 55.757 0.300 1 71 13 13 MET CB C 32.924 0.300 1 72 13 13 MET CE C 16.943 0.300 1 73 13 13 MET CG C 32.044 0.300 1 74 13 13 MET N N 120.114 0.300 1 75 14 14 ASP H H 8.382 0.030 1 76 14 14 ASP HA H 4.656 0.030 1 77 14 14 ASP HB2 H 2.750 0.030 2 78 14 14 ASP HB3 H 2.621 0.030 2 79 14 14 ASP C C 176.723 0.300 1 80 14 14 ASP CA C 54.530 0.300 1 81 14 14 ASP CB C 41.165 0.300 1 82 14 14 ASP N N 121.691 0.300 1 83 15 15 THR H H 8.159 0.030 1 84 15 15 THR HA H 4.398 0.030 1 85 15 15 THR HB H 4.340 0.030 1 86 15 15 THR HG2 H 1.151 0.030 . 87 15 15 THR C C 175.094 0.300 1 88 15 15 THR CA C 61.540 0.300 1 89 15 15 THR CB C 69.547 0.300 1 90 15 15 THR CG2 C 21.516 0.300 1 91 15 15 THR N N 114.568 0.300 1 92 16 16 SER H H 8.391 0.030 1 93 16 16 SER HA H 4.384 0.030 1 94 16 16 SER HB2 H 3.889 0.030 2 95 16 16 SER HB3 H 3.889 0.030 2 96 16 16 SER C C 174.430 0.300 1 97 16 16 SER CA C 59.187 0.300 1 98 16 16 SER CB C 63.875 0.300 1 99 16 16 SER N N 118.308 0.300 1 100 17 17 ASP H H 8.380 0.030 1 101 17 17 ASP HA H 4.656 0.030 1 102 17 17 ASP HB2 H 2.751 0.030 2 103 17 17 ASP HB3 H 2.617 0.030 2 104 17 17 ASP C C 176.049 0.300 1 105 17 17 ASP CA C 54.404 0.300 1 106 17 17 ASP CB C 41.226 0.300 1 107 17 17 ASP N N 121.933 0.300 1 108 18 18 THR H H 7.880 0.030 1 109 18 18 THR HA H 4.073 0.030 1 110 18 18 THR HB H 3.805 0.030 1 111 18 18 THR HG2 H 0.531 0.030 . 112 18 18 THR C C 173.457 0.300 1 113 18 18 THR CA C 62.641 0.300 1 114 18 18 THR CB C 70.000 0.300 1 115 18 18 THR CG2 C 20.984 0.300 1 116 18 18 THR N N 115.935 0.300 1 117 19 19 GLN H H 8.200 0.030 1 118 19 19 GLN HA H 4.400 0.030 1 119 19 19 GLN HB2 H 1.849 0.030 2 120 19 19 GLN HB3 H 1.650 0.030 2 121 19 19 GLN HE21 H 6.736 0.030 2 122 19 19 GLN HE22 H 7.318 0.030 2 123 19 19 GLN HG2 H 2.161 0.030 2 124 19 19 GLN HG3 H 2.121 0.030 2 125 19 19 GLN C C 174.447 0.300 1 126 19 19 GLN CA C 54.805 0.300 1 127 19 19 GLN CB C 29.998 0.300 1 128 19 19 GLN CG C 33.812 0.300 1 129 19 19 GLN N N 124.070 0.300 1 130 19 19 GLN NE2 N 112.511 0.300 1 131 20 20 TRP H H 8.430 0.030 1 132 20 20 TRP HA H 4.525 0.030 1 133 20 20 TRP HB2 H 2.792 0.030 2 134 20 20 TRP HB3 H 2.722 0.030 2 135 20 20 TRP HD1 H 7.030 0.030 1 136 20 20 TRP HE1 H 9.898 0.030 1 137 20 20 TRP HE3 H 6.828 0.030 1 138 20 20 TRP HH2 H 7.050 0.030 1 139 20 20 TRP HZ2 H 7.350 0.030 1 140 20 20 TRP HZ3 H 6.751 0.030 1 141 20 20 TRP C C 175.606 0.300 1 142 20 20 TRP CA C 57.148 0.300 1 143 20 20 TRP CB C 31.131 0.300 1 144 20 20 TRP CD1 C 127.580 0.300 1 145 20 20 TRP CE3 C 119.254 0.300 1 146 20 20 TRP CH2 C 123.940 0.300 1 147 20 20 TRP CZ2 C 114.423 0.300 1 148 20 20 TRP CZ3 C 120.859 0.300 1 149 20 20 TRP N N 123.841 0.300 1 150 20 20 TRP NE1 N 128.730 0.300 1 151 21 21 GLY H H 9.154 0.030 1 152 21 21 GLY HA2 H 4.502 0.030 2 153 21 21 GLY HA3 H 3.331 0.030 2 154 21 21 GLY C C 170.177 0.300 1 155 21 21 GLY CA C 43.989 0.300 1 156 21 21 GLY N N 109.371 0.300 1 157 22 22 TRP H H 8.090 0.030 1 158 22 22 TRP HA H 5.351 0.030 1 159 22 22 TRP HB2 H 3.202 0.030 2 160 22 22 TRP HB3 H 2.840 0.030 2 161 22 22 TRP HD1 H 7.166 0.030 1 162 22 22 TRP HE1 H 11.349 0.030 1 163 22 22 TRP HE3 H 7.284 0.030 1 164 22 22 TRP HH2 H 6.862 0.030 1 165 22 22 TRP HZ2 H 6.123 0.030 1 166 22 22 TRP HZ3 H 6.151 0.030 1 167 22 22 TRP C C 175.231 0.300 1 168 22 22 TRP CA C 56.953 0.300 1 169 22 22 TRP CB C 31.724 0.300 1 170 22 22 TRP CD1 C 126.243 0.300 1 171 22 22 TRP CE3 C 119.042 0.300 1 172 22 22 TRP CH2 C 120.825 0.300 1 173 22 22 TRP CZ2 C 114.459 0.300 1 174 22 22 TRP CZ3 C 123.683 0.300 1 175 22 22 TRP N N 118.681 0.300 1 176 22 22 TRP NE1 N 130.500 0.300 1 177 23 23 PHE H H 9.510 0.030 1 178 23 23 PHE HA H 5.569 0.030 1 179 23 23 PHE HB2 H 2.979 0.030 2 180 23 23 PHE HB3 H 2.697 0.030 2 181 23 23 PHE HD1 H 6.840 0.030 3 182 23 23 PHE HD2 H 6.840 0.030 3 183 23 23 PHE HE1 H 7.134 0.030 3 184 23 23 PHE HE2 H 7.134 0.030 3 185 23 23 PHE HZ H 7.073 0.030 1 186 23 23 PHE C C 174.702 0.300 1 187 23 23 PHE CA C 55.750 0.300 1 188 23 23 PHE CB C 44.739 0.300 1 189 23 23 PHE CD1 C 131.806 0.300 3 190 23 23 PHE CD2 C 131.806 0.300 3 191 23 23 PHE CE1 C 131.552 0.300 3 192 23 23 PHE CE2 C 131.552 0.300 3 193 23 23 PHE CZ C 130.202 0.300 1 194 23 23 PHE N N 120.825 0.300 1 195 24 24 TYR H H 9.230 0.030 1 196 24 24 TYR HA H 6.030 0.030 1 197 24 24 TYR HB2 H 2.827 0.030 2 198 24 24 TYR HB3 H 2.621 0.030 2 199 24 24 TYR HD1 H 5.814 0.030 3 200 24 24 TYR HD2 H 5.814 0.030 3 201 24 24 TYR HE1 H 6.307 0.030 3 202 24 24 TYR HE2 H 6.307 0.030 3 203 24 24 TYR C C 173.220 0.300 1 204 24 24 TYR CA C 54.630 0.300 1 205 24 24 TYR CB C 41.271 0.300 1 206 24 24 TYR CD1 C 133.633 0.300 3 207 24 24 TYR CD2 C 133.633 0.300 3 208 24 24 TYR CE1 C 117.286 0.300 3 209 24 24 TYR CE2 C 117.286 0.300 3 210 24 24 TYR N N 116.536 0.300 1 211 25 25 LEU H H 8.001 0.030 1 212 25 25 LEU HA H 3.551 0.030 1 213 25 25 LEU HB2 H -0.699 0.030 2 214 25 25 LEU HB3 H 1.410 0.030 2 215 25 25 LEU HD1 H 0.481 0.030 2 216 25 25 LEU HD2 H -0.537 0.030 2 217 25 25 LEU HG H 0.911 0.030 1 218 25 25 LEU C C 175.683 0.300 1 219 25 25 LEU CA C 53.888 0.300 1 220 25 25 LEU CB C 40.503 0.300 1 221 25 25 LEU CD1 C 25.840 0.300 2 222 25 25 LEU CD2 C 20.757 0.300 2 223 25 25 LEU CG C 25.882 0.300 1 224 25 25 LEU N N 124.807 0.300 1 225 26 26 ALA H H 8.180 0.030 1 226 26 26 ALA HA H 4.441 0.030 1 227 26 26 ALA HB H 1.511 0.030 1 228 26 26 ALA C C 178.419 0.300 1 229 26 26 ALA CA C 51.600 0.300 1 230 26 26 ALA CB C 21.171 0.300 1 231 26 26 ALA N N 130.936 0.300 1 232 27 27 GLU H H 8.952 0.030 1 233 27 27 GLU HA H 3.949 0.030 1 234 27 27 GLU HB2 H 2.053 0.030 2 235 27 27 GLU HB3 H 2.053 0.030 2 236 27 27 GLU HG2 H 2.412 0.030 2 237 27 27 GLU HG3 H 2.345 0.030 2 238 27 27 GLU C C 176.997 0.300 1 239 27 27 GLU CA C 59.604 0.300 1 240 27 27 GLU CB C 29.277 0.300 1 241 27 27 GLU CG C 36.964 0.300 1 242 27 27 GLU N N 120.931 0.300 1 243 28 28 CYS HA H 4.438 0.030 1 244 28 28 CYS HB2 H 3.171 0.030 2 245 28 28 CYS HB3 H 2.960 0.030 2 246 28 28 CYS C C 175.963 0.300 1 247 28 28 CYS CA C 57.966 0.300 1 248 28 28 CYS CB C 28.628 0.300 1 249 29 29 GLY H H 8.123 0.030 1 250 29 29 GLY HA2 H 4.144 0.030 2 251 29 29 GLY HA3 H 3.389 0.030 2 252 29 29 GLY C C 172.872 0.300 1 253 29 29 GLY CA C 45.543 0.300 1 254 29 29 GLY N N 110.491 0.300 1 255 30 30 LYS H H 7.318 0.030 1 256 30 30 LYS HA H 4.380 0.030 1 257 30 30 LYS HB2 H 1.576 0.030 2 258 30 30 LYS HB3 H 1.576 0.030 2 259 30 30 LYS HD2 H 1.598 0.030 2 260 30 30 LYS HD3 H 1.598 0.030 2 261 30 30 LYS HE2 H 2.919 0.030 2 262 30 30 LYS HE3 H 2.919 0.030 2 263 30 30 LYS HG2 H 1.310 0.030 2 264 30 30 LYS HG3 H 1.200 0.030 2 265 30 30 LYS C C 174.796 0.300 1 266 30 30 LYS CA C 54.570 0.300 1 267 30 30 LYS CB C 34.337 0.300 1 268 30 30 LYS CD C 28.810 0.300 1 269 30 30 LYS CE C 42.199 0.300 1 270 30 30 LYS CG C 24.956 0.300 1 271 31 31 TRP H H 8.409 0.030 1 272 31 31 TRP HA H 4.910 0.030 1 273 31 31 TRP HB2 H 2.820 0.030 2 274 31 31 TRP HB3 H 2.651 0.030 2 275 31 31 TRP HD1 H 7.166 0.030 1 276 31 31 TRP HE1 H 10.071 0.030 1 277 31 31 TRP HE3 H 6.995 0.030 1 278 31 31 TRP HH2 H 6.921 0.030 1 279 31 31 TRP HZ2 H 7.431 0.030 1 280 31 31 TRP HZ3 H 6.751 0.030 1 281 31 31 TRP C C 176.604 0.300 1 282 31 31 TRP CA C 56.332 0.300 1 283 31 31 TRP CB C 29.669 0.300 1 284 31 31 TRP CD1 C 127.728 0.300 1 285 31 31 TRP CE3 C 119.311 0.300 1 286 31 31 TRP CH2 C 124.116 0.300 1 287 31 31 TRP CZ2 C 115.215 0.300 1 288 31 31 TRP CZ3 C 122.799 0.300 1 289 31 31 TRP N N 122.770 0.300 1 290 31 31 TRP NE1 N 129.719 0.300 1 291 32 32 HIS H H 9.142 0.030 1 292 32 32 HIS HA H 4.802 0.030 1 293 32 32 HIS HB2 H 2.561 0.030 2 294 32 32 HIS HB3 H 1.801 0.030 2 295 32 32 HIS HD2 H 6.669 0.030 1 296 32 32 HIS HE1 H 7.728 0.030 1 297 32 32 HIS C C 173.586 0.300 1 298 32 32 HIS CA C 53.853 0.300 1 299 32 32 HIS CB C 33.265 0.300 1 300 32 32 HIS CD2 C 120.467 0.300 1 301 32 32 HIS CE1 C 138.220 0.300 1 302 32 32 HIS N N 123.814 0.300 1 303 33 33 MET H H 8.879 0.030 1 304 33 33 MET HA H 4.038 0.030 1 305 33 33 MET HB2 H 1.742 0.030 2 306 33 33 MET HB3 H 1.590 0.030 2 307 33 33 MET HE H 1.678 0.030 . 308 33 33 MET HG2 H 2.381 0.030 2 309 33 33 MET HG3 H 1.735 0.030 2 310 33 33 MET C C 177.549 0.300 1 311 33 33 MET CA C 56.057 0.300 1 312 33 33 MET CB C 34.150 0.300 1 313 33 33 MET CE C 17.260 0.300 1 314 33 33 MET CG C 31.870 0.300 1 315 33 33 MET N N 123.112 0.300 1 316 34 34 PHE H H 8.541 0.030 1 317 34 34 PHE HA H 4.486 0.030 1 318 34 34 PHE HB2 H 2.850 0.030 2 319 34 34 PHE HB3 H 2.579 0.030 2 320 34 34 PHE HD1 H 7.181 0.030 3 321 34 34 PHE HD2 H 7.181 0.030 3 322 34 34 PHE HE1 H 7.177 0.030 3 323 34 34 PHE HE2 H 7.177 0.030 3 324 34 34 PHE HZ H 7.039 0.030 1 325 34 34 PHE C C 175.478 0.300 1 326 34 34 PHE CA C 60.939 0.300 1 327 34 34 PHE CB C 39.178 0.300 1 328 34 34 PHE CD1 C 132.189 0.300 3 329 34 34 PHE CD2 C 132.189 0.300 3 330 34 34 PHE CE1 C 131.061 0.300 3 331 34 34 PHE CE2 C 131.061 0.300 3 332 34 34 PHE CZ C 130.023 0.300 1 333 34 34 PHE N N 124.755 0.300 1 334 35 35 GLN H H 8.271 0.030 1 335 35 35 GLN HA H 4.941 0.030 1 336 35 35 GLN HB2 H 2.177 0.030 2 337 35 35 GLN HB3 H 1.946 0.030 2 338 35 35 GLN HE21 H 7.517 0.030 2 339 35 35 GLN HE22 H 6.922 0.030 2 340 35 35 GLN HG2 H 2.381 0.030 2 341 35 35 GLN HG3 H 2.328 0.030 2 342 35 35 GLN C C 175.484 0.300 1 343 35 35 GLN CA C 53.518 0.300 1 344 35 35 GLN CB C 30.740 0.300 1 345 35 35 GLN CG C 33.207 0.300 1 346 35 35 GLN N N 123.694 0.300 1 347 35 35 GLN NE2 N 111.975 0.300 1 348 36 36 PRO HA H 4.413 0.030 1 349 36 36 PRO HB2 H 2.100 0.030 2 350 36 36 PRO HB3 H 1.929 0.030 2 351 36 36 PRO HD2 H 3.600 0.030 2 352 36 36 PRO HD3 H 3.741 0.030 2 353 36 36 PRO HG2 H 2.038 0.030 2 354 36 36 PRO HG3 H 1.828 0.030 2 355 36 36 PRO C C 176.200 0.300 1 356 36 36 PRO CA C 63.360 0.300 1 357 36 36 PRO CB C 31.921 0.300 1 358 36 36 PRO CD C 50.611 0.300 1 359 36 36 PRO CG C 27.387 0.300 1 360 37 37 ASP H H 8.505 0.030 1 361 37 37 ASP HA H 4.791 0.030 1 362 37 37 ASP HB2 H 2.775 0.030 2 363 37 37 ASP HB3 H 2.775 0.030 2 364 37 37 ASP C C 176.962 0.300 1 365 37 37 ASP CA C 53.754 0.300 1 366 37 37 ASP CB C 42.388 0.300 1 367 37 37 ASP N N 120.342 0.300 1 368 38 38 THR H H 8.493 0.030 1 369 38 38 THR HA H 4.188 0.030 1 370 38 38 THR HB H 4.277 0.030 1 371 38 38 THR HG2 H 1.218 0.030 . 372 38 38 THR C C 175.717 0.300 1 373 38 38 THR CA C 63.794 0.300 1 374 38 38 THR CB C 69.101 0.300 1 375 38 38 THR CG2 C 21.732 0.300 1 376 38 38 THR N N 116.411 0.300 1 377 39 39 ASN H H 8.520 0.030 1 378 39 39 ASN HA H 4.729 0.030 1 379 39 39 ASN HB2 H 2.904 0.030 2 380 39 39 ASN HB3 H 2.904 0.030 2 381 39 39 ASN HD21 H 6.961 0.030 2 382 39 39 ASN HD22 H 7.766 0.030 2 383 39 39 ASN C C 175.262 0.300 1 384 39 39 ASN CA C 54.383 0.300 1 385 39 39 ASN CB C 38.899 0.300 1 386 39 39 ASN N N 119.938 0.300 1 387 39 39 ASN ND2 N 113.955 0.300 1 388 40 40 SER H H 8.014 0.030 1 389 40 40 SER HA H 4.490 0.030 1 390 40 40 SER HB2 H 3.974 0.030 2 391 40 40 SER HB3 H 3.974 0.030 2 392 40 40 SER C C 174.293 0.300 1 393 40 40 SER CA C 58.460 0.300 1 394 40 40 SER CB C 63.946 0.300 1 395 40 40 SER N N 114.364 0.300 1 396 41 41 GLN H H 8.323 0.030 1 397 41 41 GLN HA H 4.152 0.030 1 398 41 41 GLN HB2 H 2.190 0.030 2 399 41 41 GLN HB3 H 2.072 0.030 2 400 41 41 GLN HE21 H 6.919 0.030 2 401 41 41 GLN HE22 H 7.517 0.030 2 402 41 41 GLN HG2 H 2.346 0.030 2 403 41 41 GLN HG3 H 2.346 0.030 2 404 41 41 GLN C C 175.282 0.300 1 405 41 41 GLN CA C 56.908 0.300 1 406 41 41 GLN CB C 27.912 0.300 1 407 41 41 GLN CG C 34.157 0.300 1 408 41 41 GLN N N 119.185 0.300 1 409 41 41 GLN NE2 N 111.728 0.300 1 410 42 42 CYS H H 8.130 0.030 1 411 42 42 CYS HA H 4.780 0.030 1 412 42 42 CYS HB2 H 2.915 0.030 2 413 42 42 CYS HB3 H 2.807 0.030 2 414 42 42 CYS C C 174.419 0.300 1 415 42 42 CYS CA C 58.391 0.300 1 416 42 42 CYS CB C 28.109 0.300 1 417 42 42 CYS N N 118.255 0.300 1 418 43 43 SER HA H 4.501 0.030 1 419 43 43 SER HB2 H 3.971 0.030 2 420 43 43 SER HB3 H 3.859 0.030 2 421 43 43 SER C C 173.223 0.300 1 422 43 43 SER CA C 58.399 0.300 1 423 43 43 SER CB C 63.919 0.300 1 424 44 44 VAL H H 7.283 0.030 1 425 44 44 VAL HA H 4.181 0.030 1 426 44 44 VAL HB H 1.339 0.030 1 427 44 44 VAL HG1 H 0.196 0.030 2 428 44 44 VAL HG2 H 0.170 0.030 2 429 44 44 VAL C C 173.176 0.300 1 430 44 44 VAL CA C 60.958 0.300 1 431 44 44 VAL CB C 33.563 0.300 1 432 44 44 VAL CG1 C 20.922 0.300 2 433 44 44 VAL CG2 C 20.155 0.300 2 434 44 44 VAL N N 120.094 0.300 1 435 45 45 SER H H 8.691 0.030 1 436 45 45 SER HA H 4.500 0.030 1 437 45 45 SER HB2 H 4.283 0.030 2 438 45 45 SER HB3 H 3.799 0.030 2 439 45 45 SER C C 175.095 0.300 1 440 45 45 SER CA C 55.832 0.300 1 441 45 45 SER CB C 66.513 0.300 1 442 45 45 SER N N 118.356 0.300 1 443 46 46 SER H H 8.668 0.030 1 444 46 46 SER HA H 4.041 0.030 1 445 46 46 SER HB2 H 4.323 0.030 2 446 46 46 SER HB3 H 4.203 0.030 2 447 46 46 SER C C 175.718 0.300 1 448 46 46 SER CA C 63.515 0.300 1 449 46 46 SER CB C 63.618 0.300 1 450 46 46 SER N N 116.053 0.300 1 451 47 47 GLU H H 8.601 0.030 1 452 47 47 GLU HA H 4.148 0.030 1 453 47 47 GLU HB2 H 2.059 0.030 2 454 47 47 GLU HB3 H 1.941 0.030 2 455 47 47 GLU HG2 H 2.339 0.030 2 456 47 47 GLU HG3 H 2.339 0.030 2 457 47 47 GLU C C 178.855 0.300 1 458 47 47 GLU CA C 59.888 0.300 1 459 47 47 GLU CB C 29.313 0.300 1 460 47 47 GLU CG C 36.760 0.300 1 461 47 47 GLU N N 118.561 0.300 1 462 48 48 ASP H H 7.580 0.030 1 463 48 48 ASP HA H 4.294 0.030 1 464 48 48 ASP HB2 H 2.769 0.030 2 465 48 48 ASP HB3 H 2.470 0.030 2 466 48 48 ASP C C 178.940 0.300 1 467 48 48 ASP CA C 57.416 0.300 1 468 48 48 ASP CB C 40.895 0.300 1 469 48 48 ASP N N 119.916 0.300 1 470 49 49 ILE H H 7.530 0.030 1 471 49 49 ILE HA H 3.133 0.030 1 472 49 49 ILE HB H 1.106 0.030 1 473 49 49 ILE HD1 H -0.430 0.030 1 474 49 49 ILE HG12 H 1.221 0.030 2 475 49 49 ILE HG13 H -0.046 0.030 2 476 49 49 ILE HG2 H -0.579 0.030 1 477 49 49 ILE C C 176.928 0.300 1 478 49 49 ILE CA C 65.765 0.300 1 479 49 49 ILE CB C 38.135 0.300 1 480 49 49 ILE CD1 C 12.962 0.300 1 481 49 49 ILE CG1 C 28.501 0.300 1 482 49 49 ILE CG2 C 17.096 0.300 1 483 49 49 ILE N N 122.210 0.300 1 484 50 50 GLU H H 8.362 0.030 1 485 50 50 GLU HA H 4.457 0.030 1 486 50 50 GLU HB2 H 2.349 0.030 2 487 50 50 GLU HB3 H 2.082 0.030 2 488 50 50 GLU HG2 H 2.649 0.030 2 489 50 50 GLU HG3 H 2.260 0.030 2 490 50 50 GLU C C 178.002 0.300 1 491 50 50 GLU CA C 58.585 0.300 1 492 50 50 GLU CB C 29.152 0.300 1 493 50 50 GLU CG C 34.109 0.300 1 494 50 50 GLU N N 120.774 0.300 1 495 51 51 LYS H H 7.930 0.030 1 496 51 51 LYS HA H 3.947 0.030 1 497 51 51 LYS HB2 H 1.890 0.030 2 498 51 51 LYS HB3 H 1.890 0.030 2 499 51 51 LYS HD2 H 1.690 0.030 2 500 51 51 LYS HD3 H 1.690 0.030 2 501 51 51 LYS HE2 H 2.961 0.030 2 502 51 51 LYS HE3 H 2.961 0.030 2 503 51 51 LYS HG2 H 1.615 0.030 2 504 51 51 LYS HG3 H 1.421 0.030 2 505 51 51 LYS C C 179.750 0.300 1 506 51 51 LYS CA C 59.913 0.300 1 507 51 51 LYS CB C 32.426 0.300 1 508 51 51 LYS CD C 29.570 0.300 1 509 51 51 LYS CE C 42.058 0.300 1 510 51 51 LYS CG C 25.500 0.300 1 511 51 51 LYS N N 117.745 0.300 1 512 52 52 SER H H 7.378 0.030 1 513 52 52 SER HA H 4.187 0.030 1 514 52 52 SER HB2 H 4.040 0.030 2 515 52 52 SER HB3 H 4.040 0.030 2 516 52 52 SER C C 176.484 0.300 1 517 52 52 SER CA C 61.966 0.300 1 518 52 52 SER CB C 63.120 0.300 1 519 52 52 SER N N 114.503 0.300 1 520 53 53 PHE H H 8.480 0.030 1 521 53 53 PHE HA H 3.132 0.030 1 522 53 53 PHE HB2 H 2.837 0.030 2 523 53 53 PHE HB3 H 2.026 0.030 2 524 53 53 PHE HD1 H 6.507 0.030 3 525 53 53 PHE HD2 H 6.507 0.030 3 526 53 53 PHE HE1 H 7.125 0.030 3 527 53 53 PHE HE2 H 7.125 0.030 3 528 53 53 PHE HZ H 7.120 0.030 1 529 53 53 PHE C C 176.527 0.300 1 530 53 53 PHE CA C 60.689 0.300 1 531 53 53 PHE CB C 39.222 0.300 1 532 53 53 PHE CD1 C 131.839 0.300 3 533 53 53 PHE CD2 C 131.839 0.300 3 534 53 53 PHE CE1 C 131.252 0.300 3 535 53 53 PHE CE2 C 131.252 0.300 3 536 53 53 PHE CZ C 129.505 0.300 1 537 53 53 PHE N N 125.116 0.300 1 538 54 54 LYS H H 8.210 0.030 1 539 54 54 LYS HA H 3.630 0.030 1 540 54 54 LYS HB2 H 1.879 0.030 2 541 54 54 LYS HB3 H 1.702 0.030 2 542 54 54 LYS HD2 H 1.639 0.030 2 543 54 54 LYS HD3 H 1.639 0.030 2 544 54 54 LYS HE2 H 2.969 0.030 2 545 54 54 LYS HE3 H 2.969 0.030 2 546 54 54 LYS HG2 H 1.651 0.030 2 547 54 54 LYS HG3 H 1.450 0.030 2 548 54 54 LYS C C 179.119 0.300 1 549 54 54 LYS CA C 58.050 0.300 1 550 54 54 LYS CB C 32.210 0.300 1 551 54 54 LYS CD C 28.868 0.300 1 552 54 54 LYS CE C 41.936 0.300 1 553 54 54 LYS CG C 25.300 0.300 1 554 54 54 LYS N N 114.803 0.300 1 555 55 55 THR H H 7.369 0.030 1 556 55 55 THR HA H 3.974 0.030 1 557 55 55 THR HB H 4.321 0.030 1 558 55 55 THR HG2 H 1.238 0.030 . 559 55 55 THR C C 175.001 0.300 1 560 55 55 THR CA C 65.095 0.300 1 561 55 55 THR CB C 69.130 0.300 1 562 55 55 THR CG2 C 21.624 0.300 1 563 55 55 THR N N 113.280 0.300 1 564 56 56 ASN H H 7.583 0.030 1 565 56 56 ASN HA H 4.853 0.030 1 566 56 56 ASN HB2 H 2.958 0.030 2 567 56 56 ASN HB3 H 2.878 0.030 2 568 56 56 ASN HD21 H 7.705 0.030 2 569 56 56 ASN HD22 H 7.026 0.030 2 570 56 56 ASN C C 173.336 0.300 1 571 56 56 ASN CA C 51.266 0.300 1 572 56 56 ASN CB C 38.478 0.300 1 573 56 56 ASN N N 114.724 0.300 1 574 56 56 ASN ND2 N 111.588 0.300 1 575 57 57 PRO HA H 3.961 0.030 1 576 57 57 PRO HB2 H 1.628 0.030 2 577 57 57 PRO HB3 H 1.262 0.030 2 578 57 57 PRO HD2 H 3.696 0.030 2 579 57 57 PRO HD3 H 3.229 0.030 2 580 57 57 PRO HG2 H 1.701 0.030 2 581 57 57 PRO HG3 H 1.600 0.030 2 582 57 57 PRO C C 176.031 0.300 1 583 57 57 PRO CA C 64.448 0.300 1 584 57 57 PRO CB C 31.833 0.300 1 585 57 57 PRO CD C 50.645 0.300 1 586 57 57 PRO CG C 26.289 0.300 1 587 58 58 CYS H H 7.619 0.030 1 588 58 58 CYS HA H 4.672 0.030 1 589 58 58 CYS HB2 H 3.243 0.030 2 590 58 58 CYS HB3 H 2.761 0.030 2 591 58 58 CYS C C 175.129 0.300 1 592 58 58 CYS CA C 57.359 0.300 1 593 58 58 CYS CB C 28.069 0.300 1 594 58 58 CYS N N 113.244 0.300 1 595 59 59 GLY H H 7.823 0.030 1 596 59 59 GLY HA2 H 4.408 0.030 2 597 59 59 GLY HA3 H 3.900 0.030 2 598 59 59 GLY C C 171.276 0.300 1 599 59 59 GLY CA C 44.960 0.300 1 600 59 59 GLY N N 109.624 0.300 1 601 60 60 SER H H 7.921 0.030 1 602 60 60 SER HA H 4.853 0.030 1 603 60 60 SER HB2 H 3.824 0.030 2 604 60 60 SER HB3 H 3.571 0.030 2 605 60 60 SER C C 172.589 0.300 1 606 60 60 SER CA C 56.858 0.300 1 607 60 60 SER CB C 66.391 0.300 1 608 60 60 SER N N 112.945 0.300 1 609 61 61 ILE H H 8.352 0.030 1 610 61 61 ILE HA H 4.613 0.030 1 611 61 61 ILE HB H 1.846 0.030 1 612 61 61 ILE HD1 H 0.720 0.030 1 613 61 61 ILE HG12 H 1.560 0.030 2 614 61 61 ILE HG13 H 0.878 0.030 2 615 61 61 ILE HG2 H 0.778 0.030 1 616 61 61 ILE C C 173.373 0.300 1 617 61 61 ILE CA C 60.063 0.300 1 618 61 61 ILE CB C 41.336 0.300 1 619 61 61 ILE CD1 C 14.272 0.300 1 620 61 61 ILE CG1 C 27.873 0.300 1 621 61 61 ILE CG2 C 17.233 0.300 1 622 61 61 ILE N N 116.268 0.300 1 623 62 62 SER H H 8.579 0.030 1 624 62 62 SER HA H 5.400 0.030 1 625 62 62 SER HB2 H 3.817 0.030 2 626 62 62 SER HB3 H 3.686 0.030 2 627 62 62 SER C C 172.827 0.300 1 628 62 62 SER CA C 57.509 0.300 1 629 62 62 SER CB C 65.303 0.300 1 630 62 62 SER N N 122.021 0.300 1 631 63 63 PHE H H 8.341 0.030 1 632 63 63 PHE HA H 4.978 0.030 1 633 63 63 PHE HB2 H 3.133 0.030 2 634 63 63 PHE HB3 H 3.099 0.030 2 635 63 63 PHE HD1 H 6.828 0.030 3 636 63 63 PHE HD2 H 6.828 0.030 3 637 63 63 PHE HE1 H 6.809 0.030 3 638 63 63 PHE HE2 H 6.809 0.030 3 639 63 63 PHE HZ H 6.659 0.030 1 640 63 63 PHE C C 172.836 0.300 1 641 63 63 PHE CA C 56.552 0.300 1 642 63 63 PHE CB C 40.364 0.300 1 643 63 63 PHE CD1 C 132.536 0.300 3 644 63 63 PHE CD2 C 132.536 0.300 3 645 63 63 PHE CE1 C 130.640 0.300 3 646 63 63 PHE CE2 C 130.640 0.300 3 647 63 63 PHE CZ C 128.842 0.300 1 648 63 63 PHE N N 118.653 0.300 1 649 64 64 THR H H 8.754 0.030 1 650 64 64 THR HA H 5.267 0.030 1 651 64 64 THR HB H 4.251 0.030 1 652 64 64 THR HG2 H 1.221 0.030 . 653 64 64 THR C C 174.720 0.300 1 654 64 64 THR CA C 60.681 0.300 1 655 64 64 THR CB C 72.013 0.300 1 656 64 64 THR CG2 C 21.711 0.300 1 657 64 64 THR N N 113.465 0.300 1 658 65 65 THR H H 9.052 0.030 1 659 65 65 THR HA H 4.956 0.030 1 660 65 65 THR HB H 4.904 0.030 1 661 65 65 THR HG2 H 1.529 0.030 . 662 65 65 THR C C 174.488 0.300 1 663 65 65 THR CA C 60.081 0.300 1 664 65 65 THR CB C 71.515 0.300 1 665 65 65 THR CG2 C 22.547 0.300 1 666 65 65 THR N N 115.417 0.300 1 667 66 66 SER HA H 4.130 0.030 1 668 66 66 SER HB2 H 3.932 0.030 2 669 66 66 SER HB3 H 3.899 0.030 2 670 66 66 SER C C 174.847 0.300 1 671 66 66 SER CA C 60.695 0.300 1 672 66 66 SER CB C 62.712 0.300 1 673 67 67 LYS H H 7.686 0.030 1 674 67 67 LYS HA H 4.153 0.030 1 675 67 67 LYS HB2 H 1.008 0.030 2 676 67 67 LYS HB3 H 0.837 0.030 2 677 67 67 LYS HD2 H 1.384 0.030 2 678 67 67 LYS HD3 H 1.384 0.030 2 679 67 67 LYS HE2 H 2.781 0.030 2 680 67 67 LYS HE3 H 2.781 0.030 2 681 67 67 LYS HG2 H 1.033 0.030 2 682 67 67 LYS HG3 H 0.910 0.030 2 683 67 67 LYS C C 175.853 0.300 1 684 67 67 LYS CA C 56.834 0.300 1 685 67 67 LYS CB C 34.584 0.300 1 686 67 67 LYS CD C 28.730 0.300 1 687 67 67 LYS CE C 41.950 0.300 1 688 67 67 LYS CG C 24.615 0.300 1 689 67 67 LYS N N 116.818 0.300 1 690 68 68 PHE H H 7.458 0.030 1 691 68 68 PHE HA H 5.238 0.030 1 692 68 68 PHE HB2 H 2.615 0.030 2 693 68 68 PHE HB3 H 2.456 0.030 2 694 68 68 PHE HD1 H 7.268 0.030 3 695 68 68 PHE HD2 H 7.268 0.030 3 696 68 68 PHE HE1 H 7.269 0.030 3 697 68 68 PHE HE2 H 7.269 0.030 3 698 68 68 PHE C C 173.859 0.300 1 699 68 68 PHE CA C 55.005 0.300 1 700 68 68 PHE CB C 43.223 0.300 1 701 68 68 PHE CD1 C 132.540 0.300 3 702 68 68 PHE CD2 C 132.540 0.300 3 703 68 68 PHE CE1 C 131.267 0.300 3 704 68 68 PHE CE2 C 131.267 0.300 3 705 68 68 PHE N N 116.212 0.300 1 706 69 69 SER H H 7.860 0.030 1 707 69 69 SER HA H 4.822 0.030 1 708 69 69 SER HB2 H 3.738 0.030 2 709 69 69 SER HB3 H 3.557 0.030 2 710 69 69 SER C C 172.435 0.300 1 711 69 69 SER CA C 57.259 0.300 1 712 69 69 SER CB C 64.542 0.300 1 713 69 69 SER N N 115.366 0.300 1 714 70 70 TYR H H 8.836 0.030 1 715 70 70 TYR HA H 5.480 0.030 1 716 70 70 TYR HB2 H 2.113 0.030 2 717 70 70 TYR HB3 H 1.376 0.030 2 718 70 70 TYR HD1 H 6.616 0.030 3 719 70 70 TYR HD2 H 6.616 0.030 3 720 70 70 TYR HE1 H 6.743 0.030 3 721 70 70 TYR HE2 H 6.743 0.030 3 722 70 70 TYR C C 175.649 0.300 1 723 70 70 TYR CA C 56.694 0.300 1 724 70 70 TYR CB C 44.003 0.300 1 725 70 70 TYR CD1 C 133.080 0.300 3 726 70 70 TYR CD2 C 133.080 0.300 3 727 70 70 TYR CE1 C 118.157 0.300 3 728 70 70 TYR CE2 C 118.157 0.300 3 729 70 70 TYR N N 120.522 0.300 1 730 71 71 LYS H H 8.856 0.030 1 731 71 71 LYS HA H 5.007 0.030 1 732 71 71 LYS HB2 H 1.680 0.030 2 733 71 71 LYS HB3 H 1.592 0.030 2 734 71 71 LYS HD2 H 1.581 0.030 2 735 71 71 LYS HD3 H 1.581 0.030 2 736 71 71 LYS HE2 H 2.783 0.030 2 737 71 71 LYS HE3 H 2.783 0.030 2 738 71 71 LYS HG2 H 1.248 0.030 2 739 71 71 LYS HG3 H 0.919 0.030 2 740 71 71 LYS C C 175.504 0.300 1 741 71 71 LYS CA C 55.507 0.300 1 742 71 71 LYS CB C 37.228 0.300 1 743 71 71 LYS CD C 29.620 0.300 1 744 71 71 LYS CE C 41.910 0.300 1 745 71 71 LYS CG C 25.356 0.300 1 746 71 71 LYS N N 119.839 0.300 1 747 72 72 ILE H H 9.281 0.030 1 748 72 72 ILE HA H 4.351 0.030 1 749 72 72 ILE HB H 1.481 0.030 1 750 72 72 ILE HD1 H 0.406 0.030 1 751 72 72 ILE HG12 H 1.474 0.030 2 752 72 72 ILE HG13 H 0.819 0.030 2 753 72 72 ILE HG2 H 0.084 0.030 1 754 72 72 ILE C C 172.955 0.300 1 755 72 72 ILE CA C 61.005 0.300 1 756 72 72 ILE CB C 38.557 0.300 1 757 72 72 ILE CD1 C 13.587 0.300 1 758 72 72 ILE CG1 C 28.714 0.300 1 759 72 72 ILE CG2 C 17.006 0.300 1 760 72 72 ILE N N 127.849 0.300 1 761 73 73 ASP H H 8.427 0.030 1 762 73 73 ASP HA H 4.589 0.030 1 763 73 73 ASP HB2 H 2.904 0.030 2 764 73 73 ASP HB3 H 2.151 0.030 2 765 73 73 ASP C C 176.945 0.300 1 766 73 73 ASP CA C 52.488 0.300 1 767 73 73 ASP CB C 44.024 0.300 1 768 73 73 ASP N N 126.967 0.300 1 769 74 74 PHE H H 8.561 0.030 1 770 74 74 PHE HA H 4.729 0.030 1 771 74 74 PHE HB2 H 3.652 0.030 2 772 74 74 PHE HB3 H 2.849 0.030 2 773 74 74 PHE HD1 H 7.036 0.030 3 774 74 74 PHE HD2 H 7.036 0.030 3 775 74 74 PHE HE1 H 6.379 0.030 3 776 74 74 PHE HE2 H 6.379 0.030 3 777 74 74 PHE HZ H 6.822 0.030 1 778 74 74 PHE C C 177.208 0.300 1 779 74 74 PHE CA C 59.612 0.300 1 780 74 74 PHE CB C 39.576 0.300 1 781 74 74 PHE CD1 C 131.010 0.300 3 782 74 74 PHE CD2 C 131.010 0.300 3 783 74 74 PHE CE1 C 131.013 0.300 3 784 74 74 PHE CE2 C 131.013 0.300 3 785 74 74 PHE CZ C 129.378 0.300 1 786 74 74 PHE N N 124.939 0.300 1 787 75 75 ALA H H 8.200 0.030 1 788 75 75 ALA HA H 4.366 0.030 1 789 75 75 ALA HB H 1.642 0.030 1 790 75 75 ALA C C 180.388 0.300 1 791 75 75 ALA CA C 55.121 0.300 1 792 75 75 ALA CB C 18.289 0.300 1 793 75 75 ALA N N 120.650 0.300 1 794 76 76 GLU H H 7.628 0.030 1 795 76 76 GLU HA H 4.291 0.030 1 796 76 76 GLU HB2 H 2.151 0.030 2 797 76 76 GLU HB3 H 1.551 0.030 2 798 76 76 GLU HG2 H 2.272 0.030 2 799 76 76 GLU HG3 H 2.139 0.030 2 800 76 76 GLU C C 175.871 0.300 1 801 76 76 GLU CA C 55.889 0.300 1 802 76 76 GLU CB C 31.140 0.300 1 803 76 76 GLU CG C 36.112 0.300 1 804 76 76 GLU N N 113.747 0.300 1 805 77 77 MET H H 8.200 0.030 1 806 77 77 MET HA H 4.287 0.030 1 807 77 77 MET HB2 H 2.442 0.030 2 808 77 77 MET HB3 H 2.409 0.030 2 809 77 77 MET HE H 2.280 0.030 . 810 77 77 MET HG2 H 2.931 0.030 2 811 77 77 MET HG3 H 2.851 0.030 2 812 77 77 MET C C 175.291 0.300 1 813 77 77 MET CA C 55.381 0.300 1 814 77 77 MET CB C 28.095 0.300 1 815 77 77 MET CE C 17.965 0.300 1 816 77 77 MET CG C 33.325 0.300 1 817 77 77 MET N N 117.637 0.300 1 818 78 78 LYS H H 7.625 0.030 1 819 78 78 LYS HA H 5.233 0.030 1 820 78 78 LYS HB2 H 1.675 0.030 2 821 78 78 LYS HB3 H 1.473 0.030 2 822 78 78 LYS HD2 H 1.628 0.030 2 823 78 78 LYS HD3 H 1.465 0.030 2 824 78 78 LYS HE2 H 2.933 0.030 2 825 78 78 LYS HE3 H 2.933 0.030 2 826 78 78 LYS HG2 H 1.510 0.030 2 827 78 78 LYS HG3 H 1.341 0.030 2 828 78 78 LYS C C 174.439 0.300 1 829 78 78 LYS CA C 54.830 0.300 1 830 78 78 LYS CB C 38.992 0.300 1 831 78 78 LYS CD C 29.714 0.300 1 832 78 78 LYS CE C 42.520 0.300 1 833 78 78 LYS CG C 25.463 0.300 1 834 78 78 LYS N N 113.735 0.300 1 835 79 79 GLN H H 9.560 0.030 1 836 79 79 GLN HA H 5.038 0.030 1 837 79 79 GLN HB2 H 2.151 0.030 2 838 79 79 GLN HB3 H 1.829 0.030 2 839 79 79 GLN HE21 H 6.595 0.030 2 840 79 79 GLN HE22 H 5.327 0.030 2 841 79 79 GLN HG2 H 2.064 0.030 2 842 79 79 GLN HG3 H 1.872 0.030 2 843 79 79 GLN C C 174.320 0.300 1 844 79 79 GLN CA C 54.329 0.300 1 845 79 79 GLN CB C 31.396 0.300 1 846 79 79 GLN CG C 34.508 0.300 1 847 79 79 GLN N N 121.766 0.300 1 848 79 79 GLN NE2 N 106.879 0.300 1 849 80 80 MET H H 9.633 0.030 1 850 80 80 MET HA H 4.757 0.030 1 851 80 80 MET HB2 H 2.100 0.030 2 852 80 80 MET HB3 H 2.010 0.030 2 853 80 80 MET HE H 1.966 0.030 . 854 80 80 MET HG2 H 2.404 0.030 2 855 80 80 MET HG3 H 2.246 0.030 2 856 80 80 MET C C 174.353 0.300 1 857 80 80 MET CA C 54.504 0.300 1 858 80 80 MET CB C 34.291 0.300 1 859 80 80 MET CE C 17.496 0.300 1 860 80 80 MET CG C 32.237 0.300 1 861 80 80 MET N N 127.706 0.300 1 862 81 81 ASN H H 8.761 0.030 1 863 81 81 ASN HA H 4.471 0.030 1 864 81 81 ASN HB2 H 3.097 0.030 2 865 81 81 ASN HB3 H 2.441 0.030 2 866 81 81 ASN HD21 H 6.930 0.030 2 867 81 81 ASN HD22 H 4.057 0.030 2 868 81 81 ASN C C 175.887 0.300 1 869 81 81 ASN CA C 52.502 0.300 1 870 81 81 ASN CB C 38.144 0.300 1 871 81 81 ASN N N 124.653 0.300 1 872 81 81 ASN ND2 N 111.201 0.300 1 873 82 82 LEU H H 8.911 0.030 1 874 82 82 LEU HA H 3.959 0.030 1 875 82 82 LEU HB2 H 1.450 0.030 2 876 82 82 LEU HB3 H 1.407 0.030 2 877 82 82 LEU HD1 H 0.704 0.030 2 878 82 82 LEU HD2 H 0.726 0.030 2 879 82 82 LEU HG H 1.409 0.030 1 880 82 82 LEU C C 178.334 0.300 1 881 82 82 LEU CA C 56.432 0.300 1 882 82 82 LEU CB C 40.679 0.300 1 883 82 82 LEU CD1 C 25.476 0.300 2 884 82 82 LEU CD2 C 22.661 0.300 2 885 82 82 LEU CG C 27.392 0.300 1 886 82 82 LEU N N 126.936 0.300 1 887 83 83 THR H H 8.221 0.030 1 888 83 83 THR HA H 4.069 0.030 1 889 83 83 THR HB H 4.489 0.030 1 890 83 83 THR HG2 H 1.410 0.030 . 891 83 83 THR C C 176.067 0.300 1 892 83 83 THR CA C 66.122 0.300 1 893 83 83 THR CB C 68.989 0.300 1 894 83 83 THR CG2 C 22.152 0.300 1 895 83 83 THR N N 117.251 0.300 1 896 84 84 THR H H 7.469 0.030 1 897 84 84 THR HA H 4.308 0.030 1 898 84 84 THR HB H 4.237 0.030 1 899 84 84 THR HG2 H 0.915 0.030 . 900 84 84 THR C C 176.228 0.300 1 901 84 84 THR CA C 61.477 0.300 1 902 84 84 THR CB C 70.434 0.300 1 903 84 84 THR CG2 C 21.439 0.300 1 904 84 84 THR N N 108.572 0.300 1 905 85 85 GLY H H 8.271 0.030 1 906 85 85 GLY HA2 H 4.154 0.030 2 907 85 85 GLY HA3 H 3.695 0.030 2 908 85 85 GLY C C 173.927 0.300 1 909 85 85 GLY CA C 45.724 0.300 1 910 85 85 GLY N N 111.759 0.300 1 911 86 86 LYS H H 7.260 0.030 1 912 86 86 LYS HA H 4.365 0.030 1 913 86 86 LYS HB2 H 1.750 0.030 2 914 86 86 LYS HB3 H 1.597 0.030 2 915 86 86 LYS HD2 H 1.631 0.030 2 916 86 86 LYS HD3 H 1.631 0.030 2 917 86 86 LYS HE2 H 2.922 0.030 2 918 86 86 LYS HE3 H 2.922 0.030 2 919 86 86 LYS HG2 H 1.309 0.030 2 920 86 86 LYS HG3 H 1.199 0.030 2 921 86 86 LYS C C 175.777 0.300 1 922 86 86 LYS CA C 55.832 0.300 1 923 86 86 LYS CB C 33.489 0.300 1 924 86 86 LYS CD C 28.299 0.300 1 925 86 86 LYS CE C 42.275 0.300 1 926 86 86 LYS CG C 24.956 0.300 1 927 86 86 LYS N N 119.863 0.300 1 928 87 87 GLN H H 8.799 0.030 1 929 87 87 GLN HA H 5.540 0.030 1 930 87 87 GLN HB2 H 1.939 0.030 2 931 87 87 GLN HB3 H 1.939 0.030 2 932 87 87 GLN HE21 H 6.836 0.030 2 933 87 87 GLN HE22 H 7.523 0.030 2 934 87 87 GLN HG2 H 2.340 0.030 2 935 87 87 GLN HG3 H 2.225 0.030 2 936 87 87 GLN C C 175.240 0.300 1 937 87 87 GLN CA C 54.031 0.300 1 938 87 87 GLN CB C 32.595 0.300 1 939 87 87 GLN CG C 33.899 0.300 1 940 87 87 GLN N N 121.987 0.300 1 941 87 87 GLN NE2 N 112.633 0.300 1 942 88 88 ARG H H 8.909 0.030 1 943 88 88 ARG HA H 5.040 0.030 1 944 88 88 ARG HB2 H 1.932 0.030 2 945 88 88 ARG HB3 H 1.932 0.030 2 946 88 88 ARG HD2 H 3.068 0.030 2 947 88 88 ARG HD3 H 3.007 0.030 2 948 88 88 ARG HG2 H 1.753 0.030 2 949 88 88 ARG HG3 H 1.647 0.030 2 950 88 88 ARG C C 174.857 0.300 1 951 88 88 ARG CA C 54.255 0.300 1 952 88 88 ARG CB C 34.336 0.300 1 953 88 88 ARG CD C 44.131 0.300 1 954 88 88 ARG CG C 26.407 0.300 1 955 88 88 ARG N N 118.942 0.300 1 956 89 89 LEU H H 8.679 0.030 1 957 89 89 LEU HA H 4.638 0.030 1 958 89 89 LEU HB2 H 1.951 0.030 2 959 89 89 LEU HB3 H 1.780 0.030 2 960 89 89 LEU HD1 H 1.104 0.030 2 961 89 89 LEU HD2 H 1.088 0.030 2 962 89 89 LEU HG H 1.957 0.030 1 963 89 89 LEU C C 176.118 0.300 1 964 89 89 LEU CA C 56.388 0.300 1 965 89 89 LEU CB C 42.891 0.300 1 966 89 89 LEU CD1 C 25.052 0.300 2 967 89 89 LEU CD2 C 23.257 0.300 2 968 89 89 LEU CG C 27.354 0.300 1 969 89 89 LEU N N 122.524 0.300 1 970 90 90 ILE H H 7.531 0.030 1 971 90 90 ILE HA H 6.151 0.030 1 972 90 90 ILE HB H 2.500 0.030 1 973 90 90 ILE HD1 H 0.978 0.030 1 974 90 90 ILE HG12 H 1.496 0.030 2 975 90 90 ILE HG13 H 0.954 0.030 2 976 90 90 ILE HG2 H 1.277 0.030 1 977 90 90 ILE C C 174.601 0.300 1 978 90 90 ILE CA C 59.085 0.300 1 979 90 90 ILE CB C 42.804 0.300 1 980 90 90 ILE CD1 C 15.785 0.300 1 981 90 90 ILE CG1 C 25.390 0.300 1 982 90 90 ILE CG2 C 19.198 0.300 1 983 90 90 ILE N N 111.445 0.300 1 984 91 91 LYS H H 9.222 0.030 1 985 91 91 LYS HA H 4.535 0.030 1 986 91 91 LYS HB2 H 1.269 0.030 2 987 91 91 LYS HB3 H 1.170 0.030 2 988 91 91 LYS HD2 H 0.592 0.030 2 989 91 91 LYS HD3 H 0.061 0.030 2 990 91 91 LYS HE2 H 1.560 0.030 2 991 91 91 LYS HE3 H 1.176 0.030 2 992 91 91 LYS HG2 H 0.561 0.030 2 993 91 91 LYS HG3 H 0.561 0.030 2 994 91 91 LYS C C 171.634 0.300 1 995 91 91 LYS CA C 55.466 0.300 1 996 91 91 LYS CB C 36.328 0.300 1 997 91 91 LYS CD C 28.976 0.300 1 998 91 91 LYS CE C 41.364 0.300 1 999 91 91 LYS CG C 24.280 0.300 1 1000 91 91 LYS N N 117.183 0.300 1 1001 92 92 ARG H H 7.812 0.030 1 1002 92 92 ARG HA H 4.331 0.030 1 1003 92 92 ARG HB2 H -0.918 0.030 2 1004 92 92 ARG HB3 H 0.515 0.030 2 1005 92 92 ARG HD2 H 1.969 0.030 2 1006 92 92 ARG HD3 H 1.790 0.030 2 1007 92 92 ARG HE H 8.733 0.030 1 1008 92 92 ARG HG2 H -0.004 0.030 2 1009 92 92 ARG HG3 H 0.682 0.030 2 1010 92 92 ARG C C 175.692 0.300 1 1011 92 92 ARG CA C 53.603 0.300 1 1012 92 92 ARG CB C 30.427 0.300 1 1013 92 92 ARG CD C 42.707 0.300 1 1014 92 92 ARG CG C 27.688 0.300 1 1015 92 92 ARG N N 125.636 0.300 1 1016 92 92 ARG NE N 85.953 0.300 1 1017 93 93 ALA H H 9.351 0.030 1 1018 93 93 ALA HA H 4.891 0.030 1 1019 93 93 ALA HB H 0.863 0.030 1 1020 93 93 ALA C C 172.872 0.300 1 1021 93 93 ALA CA C 50.062 0.300 1 1022 93 93 ALA CB C 20.406 0.300 1 1023 93 93 ALA N N 130.249 0.300 1 1024 94 94 PRO HA H 4.149 0.030 1 1025 94 94 PRO HB2 H 1.415 0.030 2 1026 94 94 PRO HB3 H 1.386 0.030 2 1027 94 94 PRO HD2 H 3.439 0.030 2 1028 94 94 PRO HD3 H 3.245 0.030 2 1029 94 94 PRO HG2 H 1.680 0.030 2 1030 94 94 PRO HG3 H 1.105 0.030 2 1031 94 94 PRO C C 176.775 0.300 1 1032 94 94 PRO CA C 62.358 0.300 1 1033 94 94 PRO CB C 31.529 0.300 1 1034 94 94 PRO CD C 50.384 0.300 1 1035 94 94 PRO CG C 27.128 0.300 1 1036 95 95 PHE H H 8.391 0.030 1 1037 95 95 PHE HA H 4.480 0.030 1 1038 95 95 PHE HB2 H 2.900 0.030 2 1039 95 95 PHE HB3 H 2.900 0.030 2 1040 95 95 PHE HD1 H 7.077 0.030 3 1041 95 95 PHE HD2 H 7.077 0.030 3 1042 95 95 PHE HE1 H 7.206 0.030 3 1043 95 95 PHE HE2 H 7.206 0.030 3 1044 95 95 PHE HZ H 7.256 0.030 1 1045 95 95 PHE C C 175.035 0.300 1 1046 95 95 PHE CA C 58.236 0.300 1 1047 95 95 PHE CB C 40.489 0.300 1 1048 95 95 PHE CD1 C 131.572 0.300 3 1049 95 95 PHE CD2 C 131.572 0.300 3 1050 95 95 PHE CE1 C 131.514 0.300 3 1051 95 95 PHE CE2 C 131.514 0.300 3 1052 95 95 PHE CZ C 129.970 0.300 1 1053 95 95 PHE N N 121.470 0.300 1 1054 96 96 SER H H 8.164 0.030 1 1055 96 96 SER HA H 4.363 0.030 1 1056 96 96 SER HB2 H 3.695 0.030 2 1057 96 96 SER HB3 H 3.695 0.030 2 1058 96 96 SER C C 174.200 0.300 1 1059 96 96 SER CA C 57.835 0.300 1 1060 96 96 SER CB C 63.951 0.300 1 1061 96 96 SER N N 115.279 0.300 1 1062 97 97 SER H H 8.132 0.030 1 1063 97 97 SER HA H 4.439 0.030 1 1064 97 97 SER HB2 H 3.775 0.030 2 1065 97 97 SER HB3 H 3.775 0.030 2 1066 97 97 SER C C 174.515 0.300 1 1067 97 97 SER CA C 58.335 0.300 1 1068 97 97 SER CB C 63.983 0.300 1 1069 97 97 SER N N 117.741 0.300 1 1070 98 98 GLY H H 8.137 0.030 1 1071 98 98 GLY HA2 H 3.896 0.030 2 1072 98 98 GLY HA3 H 3.896 0.030 2 1073 98 98 GLY C C 171.480 0.300 1 1074 98 98 GLY CA C 44.712 0.300 1 1075 98 98 GLY N N 110.421 0.300 1 1076 99 99 PRO HA H 4.295 0.030 1 1077 99 99 PRO HB2 H 2.022 0.030 2 1078 99 99 PRO HB3 H 1.690 0.030 2 1079 99 99 PRO HD2 H 3.361 0.030 2 1080 99 99 PRO HD3 H 3.195 0.030 2 1081 99 99 PRO HG2 H 1.711 0.030 2 1082 99 99 PRO HG3 H 1.711 0.030 2 1083 99 99 PRO C C 177.096 0.300 1 1084 99 99 PRO CA C 63.110 0.300 1 1085 99 99 PRO CB C 31.960 0.300 1 1086 99 99 PRO CD C 49.508 0.300 1 1087 99 99 PRO CG C 27.082 0.300 1 1088 100 100 SER H H 8.394 0.030 1 1089 100 100 SER HA H 4.449 0.030 1 1090 100 100 SER HB2 H 3.847 0.030 2 1091 100 100 SER HB3 H 3.847 0.030 2 1092 100 100 SER C C 174.609 0.300 1 1093 100 100 SER CA C 58.285 0.300 1 1094 100 100 SER CB C 63.821 0.300 1 1095 100 100 SER N N 116.323 0.300 1 1096 101 101 SER H H 8.309 0.030 1 1097 101 101 SER HA H 4.500 0.030 1 1098 101 101 SER HB2 H 3.858 0.030 2 1099 101 101 SER HB3 H 3.858 0.030 2 1100 101 101 SER C C 173.903 0.300 1 1101 101 101 SER CA C 58.372 0.300 1 1102 101 101 SER CB C 64.046 0.300 1 1103 101 101 SER N N 117.896 0.300 1 stop_ save_