data_11501 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; solution structure of PARP14 WWE domain ; _BMRB_accession_number 11501 _BMRB_flat_file_name bmr11501.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" 545 "13C chemical shifts" 405 "15N chemical shifts" 99 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' 11500 '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 . loop_ _Keyword NMR PARP14 'WWE domain' 'solution structure' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PARP14 WWE' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PARP14 $PARP14 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_PARP14 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PARP14 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; GSSGSSGKSIRLAKEKESQA DYISTYVEWQYIDKNITQCF DKMTNMKLEVAWKAKKKDTV VQIHNQDFTVDLSTNTATAP QGQTFTVQRLVKASGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 LYS 9 SER 10 ILE 11 ARG 12 LEU 13 ALA 14 LYS 15 GLU 16 LYS 17 GLU 18 SER 19 GLN 20 ALA 21 ASP 22 TYR 23 ILE 24 SER 25 THR 26 TYR 27 VAL 28 GLU 29 TRP 30 GLN 31 TYR 32 ILE 33 ASP 34 LYS 35 ASN 36 ILE 37 THR 38 GLN 39 CYS 40 PHE 41 ASP 42 LYS 43 MET 44 THR 45 ASN 46 MET 47 LYS 48 LEU 49 GLU 50 VAL 51 ALA 52 TRP 53 LYS 54 ALA 55 LYS 56 LYS 57 LYS 58 ASP 59 THR 60 VAL 61 VAL 62 GLN 63 ILE 64 HIS 65 ASN 66 GLN 67 ASP 68 PHE 69 THR 70 VAL 71 ASP 72 LEU 73 SER 74 THR 75 ASN 76 THR 77 ALA 78 THR 79 ALA 80 PRO 81 GLN 82 GLY 83 GLN 84 THR 85 PHE 86 THR 87 VAL 88 GLN 89 ARG 90 LEU 91 VAL 92 LYS 93 ALA 94 SER 95 GLY 96 PRO 97 SER 98 SER 99 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 $PARP14 Mouse 10090 Eukaryota Metazoa Mus musculus 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 $PARP14 'recombinant technology' E.coli Escherichia coli . P-00001 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 $PARP14 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 'chemical shift assignment' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version . loop_ _Vendor _Address _Electronic_address 'N. Kobayashi' . . 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 PARP14 _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 9 9 SER HA H 4.427 0.030 1 2 9 9 SER HB2 H 3.874 0.030 2 3 9 9 SER HB3 H 3.874 0.030 2 4 9 9 SER C C 175.072 0.300 1 5 9 9 SER CA C 58.875 0.300 1 6 9 9 SER CB C 63.701 0.300 1 7 10 10 ILE H H 8.129 0.030 1 8 10 10 ILE HA H 4.129 0.030 1 9 10 10 ILE HB H 1.882 0.030 1 10 10 10 ILE HD1 H 0.859 0.030 1 11 10 10 ILE HG12 H 1.480 0.030 2 12 10 10 ILE HG13 H 1.197 0.030 2 13 10 10 ILE HG2 H 0.906 0.030 1 14 10 10 ILE C C 176.450 0.300 1 15 10 10 ILE CA C 61.831 0.300 1 16 10 10 ILE CB C 38.623 0.300 1 17 10 10 ILE CD1 C 13.002 0.300 1 18 10 10 ILE CG1 C 27.596 0.300 1 19 10 10 ILE CG2 C 17.478 0.300 1 20 10 10 ILE N N 123.240 0.300 1 21 11 11 ARG HA H 4.272 0.030 1 22 11 11 ARG HB2 H 1.840 0.030 2 23 11 11 ARG HB3 H 1.790 0.030 2 24 11 11 ARG HD2 H 3.202 0.030 2 25 11 11 ARG HD3 H 3.202 0.030 2 26 11 11 ARG HG2 H 1.659 0.030 2 27 11 11 ARG HG3 H 1.577 0.030 2 28 11 11 ARG C C 176.625 0.300 1 29 11 11 ARG CA C 56.856 0.300 1 30 11 11 ARG CB C 30.604 0.300 1 31 11 11 ARG CD C 43.372 0.300 1 32 11 11 ARG CG C 27.176 0.300 1 33 12 12 LEU H H 8.276 0.030 1 34 12 12 LEU HA H 4.289 0.030 1 35 12 12 LEU HB2 H 1.677 0.030 2 36 12 12 LEU HB3 H 1.603 0.030 2 37 12 12 LEU HD1 H 0.930 0.030 2 38 12 12 LEU HD2 H 0.880 0.030 2 39 12 12 LEU HG H 1.654 0.030 1 40 12 12 LEU C C 177.682 0.300 1 41 12 12 LEU CA C 55.722 0.300 1 42 12 12 LEU CB C 42.331 0.300 1 43 12 12 LEU CD1 C 25.009 0.300 2 44 12 12 LEU CD2 C 23.502 0.300 2 45 12 12 LEU CG C 27.251 0.300 1 46 12 12 LEU N N 123.110 0.300 1 47 13 13 ALA H H 8.187 0.030 1 48 13 13 ALA HA H 4.251 0.030 1 49 13 13 ALA HB H 1.437 0.030 1 50 13 13 ALA C C 178.721 0.300 1 51 13 13 ALA CA C 53.418 0.300 1 52 13 13 ALA CB C 18.873 0.300 1 53 13 13 ALA N N 124.326 0.300 1 54 14 14 LYS H H 8.261 0.030 1 55 14 14 LYS HA H 4.235 0.030 1 56 14 14 LYS HB2 H 1.854 0.030 2 57 14 14 LYS HB3 H 1.854 0.030 2 58 14 14 LYS HD2 H 1.708 0.030 2 59 14 14 LYS HD3 H 1.708 0.030 2 60 14 14 LYS HE2 H 2.975 0.030 2 61 14 14 LYS HE3 H 2.975 0.030 2 62 14 14 LYS HG2 H 1.482 0.030 2 63 14 14 LYS HG3 H 1.482 0.030 2 64 14 14 LYS C C 177.885 0.300 1 65 14 14 LYS CA C 57.391 0.300 1 66 14 14 LYS CB C 32.501 0.300 1 67 14 14 LYS CD C 29.014 0.300 1 68 14 14 LYS CE C 42.068 0.300 1 69 14 14 LYS CG C 24.759 0.300 1 70 14 14 LYS N N 120.130 0.300 1 71 15 15 GLU H H 8.433 0.030 1 72 15 15 GLU HA H 4.190 0.030 1 73 15 15 GLU HB2 H 2.069 0.030 2 74 15 15 GLU HB3 H 2.069 0.030 2 75 15 15 GLU HG2 H 2.301 0.030 2 76 15 15 GLU HG3 H 2.301 0.030 2 77 15 15 GLU C C 177.894 0.300 1 78 15 15 GLU CA C 58.191 0.300 1 79 15 15 GLU CB C 29.730 0.300 1 80 15 15 GLU CG C 36.393 0.300 1 81 15 15 GLU N N 121.265 0.300 1 82 16 16 LYS H H 8.201 0.030 1 83 16 16 LYS HA H 4.200 0.030 1 84 16 16 LYS HB2 H 1.854 0.030 2 85 16 16 LYS HB3 H 1.854 0.030 2 86 16 16 LYS HD2 H 1.665 0.030 2 87 16 16 LYS HD3 H 1.665 0.030 2 88 16 16 LYS HE2 H 2.986 0.030 2 89 16 16 LYS HE3 H 2.986 0.030 2 90 16 16 LYS HG2 H 1.439 0.030 2 91 16 16 LYS HG3 H 1.439 0.030 2 92 16 16 LYS C C 177.564 0.300 1 93 16 16 LYS CA C 58.102 0.300 1 94 16 16 LYS CB C 32.501 0.300 1 95 16 16 LYS CD C 29.014 0.300 1 96 16 16 LYS CE C 42.068 0.300 1 97 16 16 LYS CG C 25.016 0.300 1 98 16 16 LYS N N 120.607 0.300 1 99 17 17 GLU H H 8.254 0.030 1 100 17 17 GLU HA H 4.089 0.030 1 101 17 17 GLU HB2 H 2.114 0.030 2 102 17 17 GLU HB3 H 2.085 0.030 2 103 17 17 GLU HG2 H 2.321 0.030 2 104 17 17 GLU HG3 H 2.321 0.030 2 105 17 17 GLU C C 177.515 0.300 1 106 17 17 GLU CA C 58.578 0.300 1 107 17 17 GLU CB C 29.821 0.300 1 108 17 17 GLU CG C 36.585 0.300 1 109 17 17 GLU N N 120.409 0.300 1 110 18 18 SER H H 8.359 0.030 1 111 18 18 SER HA H 4.463 0.030 1 112 18 18 SER HB2 H 3.886 0.030 2 113 18 18 SER HB3 H 3.886 0.030 2 114 18 18 SER C C 176.489 0.300 1 115 18 18 SER CA C 59.910 0.300 1 116 18 18 SER CB C 63.588 0.300 1 117 18 18 SER N N 115.644 0.300 1 118 19 19 GLN H H 8.214 0.030 1 119 19 19 GLN HA H 4.337 0.030 1 120 19 19 GLN HB2 H 2.217 0.030 2 121 19 19 GLN HB3 H 2.217 0.030 2 122 19 19 GLN HE21 H 7.454 0.030 2 123 19 19 GLN HE22 H 6.832 0.030 2 124 19 19 GLN HG2 H 2.564 0.030 2 125 19 19 GLN HG3 H 2.475 0.030 2 126 19 19 GLN C C 177.554 0.300 1 127 19 19 GLN CA C 58.326 0.300 1 128 19 19 GLN CB C 28.669 0.300 1 129 19 19 GLN CG C 34.042 0.300 1 130 19 19 GLN N N 123.760 0.300 1 131 19 19 GLN NE2 N 111.079 0.300 1 132 20 20 ALA H H 8.481 0.030 1 133 20 20 ALA HA H 4.151 0.030 1 134 20 20 ALA HB H 1.505 0.030 1 135 20 20 ALA C C 180.569 0.300 1 136 20 20 ALA CA C 55.212 0.300 1 137 20 20 ALA CB C 18.873 0.300 1 138 20 20 ALA N N 123.050 0.300 1 139 21 21 ASP H H 8.420 0.030 1 140 21 21 ASP HA H 4.420 0.030 1 141 21 21 ASP HB2 H 2.843 0.030 2 142 21 21 ASP HB3 H 2.720 0.030 2 143 21 21 ASP C C 178.325 0.300 1 144 21 21 ASP CA C 57.123 0.300 1 145 21 21 ASP CB C 40.272 0.300 1 146 21 21 ASP N N 120.188 0.300 1 147 22 22 TYR H H 8.093 0.030 1 148 22 22 TYR HA H 4.461 0.030 1 149 22 22 TYR HB2 H 3.318 0.030 2 150 22 22 TYR HB3 H 3.193 0.030 2 151 22 22 TYR HD1 H 7.240 0.030 3 152 22 22 TYR HD2 H 7.240 0.030 3 153 22 22 TYR HE1 H 6.870 0.030 3 154 22 22 TYR HE2 H 6.870 0.030 3 155 22 22 TYR C C 178.553 0.300 1 156 22 22 TYR CA C 60.903 0.300 1 157 22 22 TYR CB C 38.221 0.300 1 158 22 22 TYR CD1 C 133.309 0.300 3 159 22 22 TYR CD2 C 133.309 0.300 3 160 22 22 TYR CE1 C 118.324 0.300 3 161 22 22 TYR CE2 C 118.324 0.300 3 162 22 22 TYR N N 121.580 0.300 1 163 23 23 ILE H H 8.576 0.030 1 164 23 23 ILE HA H 3.694 0.030 1 165 23 23 ILE HB H 1.849 0.030 1 166 23 23 ILE HD1 H 0.973 0.030 1 167 23 23 ILE HG12 H 1.970 0.030 2 168 23 23 ILE HG13 H 1.357 0.030 2 169 23 23 ILE HG2 H 0.740 0.030 1 170 23 23 ILE C C 177.180 0.300 1 171 23 23 ILE CA C 64.349 0.300 1 172 23 23 ILE CB C 38.475 0.300 1 173 23 23 ILE CD1 C 13.819 0.300 1 174 23 23 ILE CG1 C 29.954 0.300 1 175 23 23 ILE CG2 C 17.800 0.300 1 176 23 23 ILE N N 122.215 0.300 1 177 24 24 SER H H 7.786 0.030 1 178 24 24 SER HA H 4.450 0.030 1 179 24 24 SER HB2 H 4.111 0.030 2 180 24 24 SER HB3 H 4.111 0.030 2 181 24 24 SER C C 174.661 0.300 1 182 24 24 SER CA C 60.351 0.300 1 183 24 24 SER CB C 63.555 0.300 1 184 24 24 SER N N 113.180 0.300 1 185 25 25 THR H H 7.731 0.030 1 186 25 25 THR HA H 4.259 0.030 1 187 25 25 THR HB H 4.176 0.030 1 188 25 25 THR HG2 H 1.256 0.030 . 189 25 25 THR C C 175.173 0.300 1 190 25 25 THR CA C 63.857 0.300 1 191 25 25 THR CB C 70.450 0.300 1 192 25 25 THR CG2 C 21.517 0.300 1 193 25 25 THR N N 112.361 0.300 1 194 26 26 TYR H H 7.599 0.030 1 195 26 26 TYR HA H 4.999 0.030 1 196 26 26 TYR HB2 H 3.175 0.030 2 197 26 26 TYR HB3 H 2.735 0.030 2 198 26 26 TYR HD1 H 6.820 0.030 3 199 26 26 TYR HD2 H 6.820 0.030 3 200 26 26 TYR HE1 H 6.573 0.030 3 201 26 26 TYR HE2 H 6.573 0.030 3 202 26 26 TYR C C 174.169 0.300 1 203 26 26 TYR CA C 57.494 0.300 1 204 26 26 TYR CB C 40.544 0.300 1 205 26 26 TYR CD1 C 133.915 0.300 3 206 26 26 TYR CD2 C 133.915 0.300 3 207 26 26 TYR CE1 C 118.329 0.300 3 208 26 26 TYR CE2 C 118.329 0.300 3 209 26 26 TYR N N 117.269 0.300 1 210 27 27 VAL H H 7.920 0.030 1 211 27 27 VAL HA H 4.680 0.030 1 212 27 27 VAL HB H 1.750 0.030 1 213 27 27 VAL HG1 H 0.551 0.030 2 214 27 27 VAL HG2 H 0.564 0.030 2 215 27 27 VAL C C 172.364 0.300 1 216 27 27 VAL CA C 60.725 0.300 1 217 27 27 VAL CB C 34.774 0.300 1 218 27 27 VAL CG1 C 22.536 0.300 2 219 27 27 VAL CG2 C 20.391 0.300 2 220 27 27 VAL N N 123.171 0.300 1 221 28 28 GLU H H 8.933 0.030 1 222 28 28 GLU HA H 4.664 0.030 1 223 28 28 GLU HB2 H 1.945 0.030 2 224 28 28 GLU HB3 H 1.770 0.030 2 225 28 28 GLU HG2 H 2.287 0.030 2 226 28 28 GLU HG3 H 2.001 0.030 2 227 28 28 GLU C C 174.618 0.300 1 228 28 28 GLU CA C 55.034 0.300 1 229 28 28 GLU CB C 33.872 0.300 1 230 28 28 GLU CG C 37.430 0.300 1 231 28 28 GLU N N 128.265 0.300 1 232 29 29 TRP H H 9.439 0.030 1 233 29 29 TRP HA H 5.265 0.030 1 234 29 29 TRP HB2 H 3.340 0.030 2 235 29 29 TRP HB3 H 3.179 0.030 2 236 29 29 TRP HD1 H 7.290 0.030 1 237 29 29 TRP HE1 H 10.648 0.030 1 238 29 29 TRP HE3 H 7.168 0.030 1 239 29 29 TRP HH2 H 6.699 0.030 1 240 29 29 TRP HZ2 H 6.888 0.030 1 241 29 29 TRP HZ3 H 6.901 0.030 1 242 29 29 TRP C C 177.594 0.300 1 243 29 29 TRP CA C 58.154 0.300 1 244 29 29 TRP CB C 29.745 0.300 1 245 29 29 TRP CD1 C 128.384 0.300 1 246 29 29 TRP CE3 C 119.238 0.300 1 247 29 29 TRP CH2 C 120.805 0.300 1 248 29 29 TRP CZ2 C 114.299 0.300 1 249 29 29 TRP CZ3 C 123.290 0.300 1 250 29 29 TRP N N 127.349 0.300 1 251 29 29 TRP NE1 N 129.705 0.300 1 252 30 30 GLN H H 9.549 0.030 1 253 30 30 GLN HA H 5.161 0.030 1 254 30 30 GLN HB2 H 1.810 0.030 2 255 30 30 GLN HB3 H 1.731 0.030 2 256 30 30 GLN HE21 H 7.405 0.030 2 257 30 30 GLN HE22 H 6.271 0.030 2 258 30 30 GLN HG2 H 2.212 0.030 2 259 30 30 GLN HG3 H 2.177 0.030 2 260 30 30 GLN C C 174.697 0.300 1 261 30 30 GLN CA C 53.851 0.300 1 262 30 30 GLN CB C 33.528 0.300 1 263 30 30 GLN CG C 33.155 0.300 1 264 30 30 GLN N N 121.847 0.300 1 265 30 30 GLN NE2 N 110.709 0.300 1 266 31 31 TYR H H 8.593 0.030 1 267 31 31 TYR HA H 5.678 0.030 1 268 31 31 TYR HB2 H 2.550 0.030 2 269 31 31 TYR HB3 H 2.419 0.030 2 270 31 31 TYR HD1 H 5.329 0.030 3 271 31 31 TYR HD2 H 5.329 0.030 3 272 31 31 TYR HE1 H 5.823 0.030 3 273 31 31 TYR HE2 H 5.823 0.030 3 274 31 31 TYR C C 173.359 0.300 1 275 31 31 TYR CA C 55.014 0.300 1 276 31 31 TYR CB C 40.426 0.300 1 277 31 31 TYR CD1 C 132.934 0.300 3 278 31 31 TYR CD2 C 132.934 0.300 3 279 31 31 TYR CE1 C 116.947 0.300 3 280 31 31 TYR CE2 C 116.947 0.300 3 281 31 31 TYR N N 116.108 0.300 1 282 32 32 ILE H H 8.687 0.030 1 283 32 32 ILE HA H 4.569 0.030 1 284 32 32 ILE HB H 1.742 0.030 1 285 32 32 ILE HD1 H 0.658 0.030 1 286 32 32 ILE HG12 H 1.225 0.030 2 287 32 32 ILE HG13 H 0.984 0.030 2 288 32 32 ILE HG2 H 0.722 0.030 1 289 32 32 ILE C C 175.287 0.300 1 290 32 32 ILE CA C 60.832 0.300 1 291 32 32 ILE CB C 40.052 0.300 1 292 32 32 ILE CD1 C 13.684 0.300 1 293 32 32 ILE CG1 C 27.921 0.300 1 294 32 32 ILE CG2 C 17.893 0.300 1 295 32 32 ILE N N 121.294 0.300 1 296 33 33 ASP H H 8.434 0.030 1 297 33 33 ASP HA H 5.025 0.030 1 298 33 33 ASP HB2 H 2.689 0.030 2 299 33 33 ASP HB3 H 2.373 0.030 2 300 33 33 ASP C C 176.062 0.300 1 301 33 33 ASP CA C 52.766 0.300 1 302 33 33 ASP CB C 43.151 0.300 1 303 33 33 ASP N N 127.340 0.300 1 304 34 34 LYS H H 8.933 0.030 1 305 34 34 LYS HA H 3.840 0.030 1 306 34 34 LYS HB2 H 2.024 0.030 2 307 34 34 LYS HB3 H 1.832 0.030 2 308 34 34 LYS HD2 H 1.782 0.030 2 309 34 34 LYS HD3 H 1.695 0.030 2 310 34 34 LYS HE2 H 3.061 0.030 2 311 34 34 LYS HE3 H 3.061 0.030 2 312 34 34 LYS HG2 H 1.590 0.030 2 313 34 34 LYS HG3 H 1.443 0.030 2 314 34 34 LYS C C 175.534 0.300 1 315 34 34 LYS CA C 58.539 0.300 1 316 34 34 LYS CB C 29.903 0.300 1 317 34 34 LYS CD C 29.207 0.300 1 318 34 34 LYS CE C 42.068 0.300 1 319 34 34 LYS CG C 24.722 0.300 1 320 34 34 LYS N N 122.888 0.300 1 321 35 35 ASN H H 8.506 0.030 1 322 35 35 ASN HA H 4.407 0.030 1 323 35 35 ASN HB2 H 2.938 0.030 2 324 35 35 ASN HB3 H 2.938 0.030 2 325 35 35 ASN HD21 H 6.902 0.030 2 326 35 35 ASN HD22 H 7.568 0.030 2 327 35 35 ASN C C 174.249 0.300 1 328 35 35 ASN CA C 54.355 0.300 1 329 35 35 ASN CB C 38.626 0.300 1 330 35 35 ASN N N 113.198 0.300 1 331 35 35 ASN ND2 N 113.204 0.300 1 332 36 36 ILE H H 8.051 0.030 1 333 36 36 ILE HA H 4.344 0.030 1 334 36 36 ILE HB H 1.969 0.030 1 335 36 36 ILE HD1 H 0.821 0.030 1 336 36 36 ILE HG12 H 1.491 0.030 2 337 36 36 ILE HG13 H 1.188 0.030 2 338 36 36 ILE HG2 H 0.806 0.030 1 339 36 36 ILE C C 175.260 0.300 1 340 36 36 ILE CA C 60.119 0.300 1 341 36 36 ILE CB C 39.543 0.300 1 342 36 36 ILE CD1 C 12.317 0.300 1 343 36 36 ILE CG1 C 26.983 0.300 1 344 36 36 ILE CG2 C 17.329 0.300 1 345 36 36 ILE N N 121.825 0.300 1 346 37 37 THR H H 8.437 0.030 1 347 37 37 THR HA H 4.372 0.030 1 348 37 37 THR HB H 3.760 0.030 1 349 37 37 THR HG2 H 0.835 0.030 . 350 37 37 THR C C 173.561 0.300 1 351 37 37 THR CA C 62.250 0.300 1 352 37 37 THR CB C 69.566 0.300 1 353 37 37 THR CG2 C 21.680 0.300 1 354 37 37 THR N N 123.499 0.300 1 355 38 38 GLN H H 8.429 0.030 1 356 38 38 GLN HA H 4.405 0.030 1 357 38 38 GLN HB2 H 1.140 0.030 2 358 38 38 GLN HB3 H 0.540 0.030 2 359 38 38 GLN HE21 H 7.240 0.030 2 360 38 38 GLN HE22 H 6.816 0.030 2 361 38 38 GLN HG2 H 1.899 0.030 2 362 38 38 GLN HG3 H 1.899 0.030 2 363 38 38 GLN C C 173.948 0.300 1 364 38 38 GLN CA C 53.344 0.300 1 365 38 38 GLN CB C 31.366 0.300 1 366 38 38 GLN CG C 33.172 0.300 1 367 38 38 GLN N N 125.215 0.300 1 368 38 38 GLN NE2 N 112.607 0.300 1 369 39 39 CYS H H 8.525 0.030 1 370 39 39 CYS HA H 4.664 0.030 1 371 39 39 CYS HB2 H 3.084 0.030 2 372 39 39 CYS HB3 H 2.935 0.030 2 373 39 39 CYS C C 175.957 0.300 1 374 39 39 CYS CA C 58.126 0.300 1 375 39 39 CYS CB C 28.344 0.300 1 376 39 39 CYS N N 119.326 0.300 1 377 40 40 PHE H H 8.119 0.030 1 378 40 40 PHE HA H 4.711 0.030 1 379 40 40 PHE HB2 H 3.181 0.030 2 380 40 40 PHE HB3 H 2.705 0.030 2 381 40 40 PHE HD1 H 7.341 0.030 3 382 40 40 PHE HD2 H 7.341 0.030 3 383 40 40 PHE HE1 H 6.969 0.030 3 384 40 40 PHE HE2 H 6.969 0.030 3 385 40 40 PHE HZ H 6.640 0.030 1 386 40 40 PHE C C 176.308 0.300 1 387 40 40 PHE CA C 59.929 0.300 1 388 40 40 PHE CB C 40.365 0.300 1 389 40 40 PHE CD1 C 132.214 0.300 3 390 40 40 PHE CD2 C 132.214 0.300 3 391 40 40 PHE CE1 C 131.226 0.300 3 392 40 40 PHE CE2 C 131.226 0.300 3 393 40 40 PHE CZ C 128.592 0.300 1 394 40 40 PHE N N 121.483 0.300 1 395 41 41 ASP H H 8.889 0.030 1 396 41 41 ASP HA H 4.608 0.030 1 397 41 41 ASP HB2 H 3.177 0.030 2 398 41 41 ASP HB3 H 2.891 0.030 2 399 41 41 ASP C C 175.384 0.300 1 400 41 41 ASP CA C 53.730 0.300 1 401 41 41 ASP CB C 41.194 0.300 1 402 41 41 ASP N N 119.793 0.300 1 403 42 42 LYS H H 8.697 0.030 1 404 42 42 LYS HA H 4.170 0.030 1 405 42 42 LYS HB2 H 1.978 0.030 2 406 42 42 LYS HB3 H 1.853 0.030 2 407 42 42 LYS HD2 H 1.749 0.030 2 408 42 42 LYS HD3 H 1.749 0.030 2 409 42 42 LYS HE2 H 3.026 0.030 2 410 42 42 LYS HE3 H 3.026 0.030 2 411 42 42 LYS HG2 H 1.590 0.030 2 412 42 42 LYS HG3 H 1.563 0.030 2 413 42 42 LYS C C 179.733 0.300 1 414 42 42 LYS CA C 60.328 0.300 1 415 42 42 LYS CB C 32.680 0.300 1 416 42 42 LYS CD C 29.691 0.300 1 417 42 42 LYS CE C 42.068 0.300 1 418 42 42 LYS CG C 25.290 0.300 1 419 42 42 LYS N N 119.059 0.300 1 420 43 43 MET H H 8.494 0.030 1 421 43 43 MET HA H 4.498 0.030 1 422 43 43 MET HB2 H 2.255 0.030 2 423 43 43 MET HB3 H 2.069 0.030 2 424 43 43 MET HE H 2.071 0.030 . 425 43 43 MET HG2 H 2.783 0.030 2 426 43 43 MET HG3 H 2.660 0.030 2 427 43 43 MET C C 179.241 0.300 1 428 43 43 MET CA C 57.512 0.300 1 429 43 43 MET CB C 30.225 0.300 1 430 43 43 MET CE C 16.733 0.300 1 431 43 43 MET CG C 32.398 0.300 1 432 43 43 MET N N 119.585 0.300 1 433 44 44 THR H H 8.602 0.030 1 434 44 44 THR HA H 3.688 0.030 1 435 44 44 THR HB H 4.081 0.030 1 436 44 44 THR HG2 H 0.810 0.030 . 437 44 44 THR C C 175.208 0.300 1 438 44 44 THR CA C 67.220 0.300 1 439 44 44 THR CB C 67.255 0.300 1 440 44 44 THR CG2 C 23.458 0.300 1 441 44 44 THR N N 121.460 0.300 1 442 45 45 ASN H H 8.998 0.030 1 443 45 45 ASN HA H 4.020 0.030 1 444 45 45 ASN HB2 H 2.918 0.030 2 445 45 45 ASN HB3 H 2.918 0.030 2 446 45 45 ASN HD21 H 7.872 0.030 2 447 45 45 ASN HD22 H 6.621 0.030 2 448 45 45 ASN C C 175.578 0.300 1 449 45 45 ASN CA C 57.694 0.300 1 450 45 45 ASN CB C 40.434 0.300 1 451 45 45 ASN N N 120.627 0.300 1 452 45 45 ASN ND2 N 112.498 0.300 1 453 46 46 MET H H 7.350 0.030 1 454 46 46 MET HA H 4.085 0.030 1 455 46 46 MET HB2 H 2.411 0.030 2 456 46 46 MET HB3 H 2.147 0.030 2 457 46 46 MET HE H 2.182 0.030 . 458 46 46 MET HG2 H 2.577 0.030 2 459 46 46 MET HG3 H 2.486 0.030 2 460 46 46 MET C C 175.965 0.300 1 461 46 46 MET CA C 59.117 0.300 1 462 46 46 MET CB C 32.054 0.300 1 463 46 46 MET CE C 17.810 0.300 1 464 46 46 MET CG C 31.921 0.300 1 465 46 46 MET N N 114.959 0.300 1 466 47 47 LYS H H 7.709 0.030 1 467 47 47 LYS HA H 3.812 0.030 1 468 47 47 LYS HB2 H 1.840 0.030 2 469 47 47 LYS HB3 H 1.840 0.030 2 470 47 47 LYS HD2 H 1.696 0.030 2 471 47 47 LYS HD3 H 1.614 0.030 2 472 47 47 LYS HE2 H 3.015 0.030 2 473 47 47 LYS HE3 H 2.945 0.030 2 474 47 47 LYS HG2 H 1.509 0.030 2 475 47 47 LYS HG3 H 1.300 0.030 2 476 47 47 LYS C C 179.981 0.300 1 477 47 47 LYS CA C 60.041 0.300 1 478 47 47 LYS CB C 32.948 0.300 1 479 47 47 LYS CD C 29.964 0.300 1 480 47 47 LYS CE C 42.209 0.300 1 481 47 47 LYS CG C 25.372 0.300 1 482 47 47 LYS N N 119.908 0.300 1 483 48 48 LEU H H 7.989 0.030 1 484 48 48 LEU HA H 3.276 0.030 1 485 48 48 LEU HB2 H 0.451 0.030 2 486 48 48 LEU HB3 H -1.077 0.030 2 487 48 48 LEU HD1 H -0.428 0.030 2 488 48 48 LEU HD2 H -0.064 0.030 2 489 48 48 LEU HG H 0.670 0.030 1 490 48 48 LEU C C 176.701 0.300 1 491 48 48 LEU CA C 57.851 0.300 1 492 48 48 LEU CB C 39.135 0.300 1 493 48 48 LEU CD1 C 25.930 0.300 2 494 48 48 LEU CD2 C 22.936 0.300 2 495 48 48 LEU CG C 26.446 0.300 1 496 48 48 LEU N N 120.104 0.300 1 497 49 49 GLU H H 7.711 0.030 1 498 49 49 GLU HA H 4.901 0.030 1 499 49 49 GLU HB2 H 2.249 0.030 2 500 49 49 GLU HB3 H 2.020 0.030 2 501 49 49 GLU HG2 H 2.520 0.030 2 502 49 49 GLU HG3 H 2.447 0.030 2 503 49 49 GLU C C 179.399 0.300 1 504 49 49 GLU CA C 58.814 0.300 1 505 49 49 GLU CB C 29.583 0.300 1 506 49 49 GLU CG C 33.977 0.300 1 507 49 49 GLU N N 119.700 0.300 1 508 50 50 VAL H H 8.692 0.030 1 509 50 50 VAL HA H 3.716 0.030 1 510 50 50 VAL HB H 2.119 0.030 1 511 50 50 VAL HG1 H 1.105 0.030 2 512 50 50 VAL HG2 H 0.967 0.030 2 513 50 50 VAL C C 179.496 0.300 1 514 50 50 VAL CA C 66.644 0.300 1 515 50 50 VAL CB C 31.778 0.300 1 516 50 50 VAL CG1 C 22.966 0.300 2 517 50 50 VAL CG2 C 20.988 0.300 2 518 50 50 VAL N N 118.598 0.300 1 519 51 51 ALA H H 7.561 0.030 1 520 51 51 ALA HA H 4.066 0.030 1 521 51 51 ALA HB H 1.359 0.030 1 522 51 51 ALA C C 178.624 0.300 1 523 51 51 ALA CA C 55.252 0.300 1 524 51 51 ALA CB C 17.995 0.300 1 525 51 51 ALA N N 123.206 0.300 1 526 52 52 TRP H H 9.117 0.030 1 527 52 52 TRP HA H 4.240 0.030 1 528 52 52 TRP HB2 H 3.969 0.030 2 529 52 52 TRP HB3 H 3.600 0.030 2 530 52 52 TRP HD1 H 7.563 0.030 1 531 52 52 TRP HE1 H 10.160 0.030 1 532 52 52 TRP HE3 H 7.727 0.030 1 533 52 52 TRP HH2 H 7.189 0.030 1 534 52 52 TRP HZ2 H 7.461 0.030 1 535 52 52 TRP HZ3 H 7.220 0.030 1 536 52 52 TRP C C 181.495 0.300 1 537 52 52 TRP CA C 61.947 0.300 1 538 52 52 TRP CB C 29.866 0.300 1 539 52 52 TRP CD1 C 127.283 0.300 1 540 52 52 TRP CE3 C 120.724 0.300 1 541 52 52 TRP CH2 C 124.487 0.300 1 542 52 52 TRP CZ2 C 114.175 0.300 1 543 52 52 TRP CZ3 C 122.202 0.300 1 544 52 52 TRP N N 120.568 0.300 1 545 52 52 TRP NE1 N 129.455 0.300 1 546 53 53 LYS H H 9.287 0.030 1 547 53 53 LYS HA H 3.730 0.030 1 548 53 53 LYS HB2 H 2.177 0.030 2 549 53 53 LYS HB3 H 1.956 0.030 2 550 53 53 LYS HD2 H 1.865 0.030 2 551 53 53 LYS HD3 H 1.865 0.030 2 552 53 53 LYS HE2 H 3.168 0.030 2 553 53 53 LYS HE3 H 3.168 0.030 2 554 53 53 LYS HG2 H 1.961 0.030 2 555 53 53 LYS HG3 H 1.751 0.030 2 556 53 53 LYS C C 177.920 0.300 1 557 53 53 LYS CA C 58.996 0.300 1 558 53 53 LYS CB C 32.502 0.300 1 559 53 53 LYS CD C 29.259 0.300 1 560 53 53 LYS CE C 42.068 0.300 1 561 53 53 LYS CG C 25.673 0.300 1 562 53 53 LYS N N 121.687 0.300 1 563 54 54 ALA H H 7.560 0.030 1 564 54 54 ALA HA H 4.292 0.030 1 565 54 54 ALA HB H 1.495 0.030 1 566 54 54 ALA C C 176.097 0.300 1 567 54 54 ALA CA C 52.031 0.300 1 568 54 54 ALA CB C 18.767 0.300 1 569 54 54 ALA N N 119.088 0.300 1 570 55 55 LYS H H 7.778 0.030 1 571 55 55 LYS HA H 3.810 0.030 1 572 55 55 LYS HB2 H 2.001 0.030 2 573 55 55 LYS HB3 H 1.811 0.030 2 574 55 55 LYS HD2 H 1.533 0.030 2 575 55 55 LYS HD3 H 1.506 0.030 2 576 55 55 LYS HE2 H 2.843 0.030 2 577 55 55 LYS HE3 H 2.843 0.030 2 578 55 55 LYS HG2 H 1.219 0.030 2 579 55 55 LYS HG3 H 1.121 0.030 2 580 55 55 LYS C C 176.819 0.300 1 581 55 55 LYS CA C 56.619 0.300 1 582 55 55 LYS CB C 28.264 0.300 1 583 55 55 LYS CD C 28.659 0.300 1 584 55 55 LYS CE C 42.303 0.300 1 585 55 55 LYS CG C 24.598 0.300 1 586 55 55 LYS N N 114.660 0.300 1 587 56 56 LYS H H 7.849 0.030 1 588 56 56 LYS HA H 4.213 0.030 1 589 56 56 LYS HB2 H 1.949 0.030 2 590 56 56 LYS HB3 H 1.582 0.030 2 591 56 56 LYS HD2 H 1.730 0.030 2 592 56 56 LYS HD3 H 1.730 0.030 2 593 56 56 LYS HE2 H 3.018 0.030 2 594 56 56 LYS HE3 H 3.018 0.030 2 595 56 56 LYS HG2 H 1.600 0.030 2 596 56 56 LYS HG3 H 1.578 0.030 2 597 56 56 LYS C C 176.837 0.300 1 598 56 56 LYS CA C 55.769 0.300 1 599 56 56 LYS CB C 32.632 0.300 1 600 56 56 LYS CD C 28.460 0.300 1 601 56 56 LYS CE C 42.204 0.300 1 602 56 56 LYS CG C 25.331 0.300 1 603 56 56 LYS N N 117.758 0.300 1 604 57 57 LYS H H 8.585 0.030 1 605 57 57 LYS HA H 4.134 0.030 1 606 57 57 LYS HB2 H 1.841 0.030 2 607 57 57 LYS HB3 H 1.841 0.030 2 608 57 57 LYS HD2 H 1.719 0.030 2 609 57 57 LYS HD3 H 1.719 0.030 2 610 57 57 LYS HE2 H 3.039 0.030 2 611 57 57 LYS HE3 H 3.039 0.030 2 612 57 57 LYS HG2 H 1.535 0.030 2 613 57 57 LYS HG3 H 1.473 0.030 2 614 57 57 LYS C C 176.669 0.300 1 615 57 57 LYS CA C 58.326 0.300 1 616 57 57 LYS CB C 33.154 0.300 1 617 57 57 LYS CD C 29.008 0.300 1 618 57 57 LYS CE C 42.261 0.300 1 619 57 57 LYS CG C 24.952 0.300 1 620 57 57 LYS N N 120.600 0.300 1 621 58 58 ASP H H 7.629 0.030 1 622 58 58 ASP HA H 5.432 0.030 1 623 58 58 ASP HB2 H 2.810 0.030 2 624 58 58 ASP HB3 H 2.539 0.030 2 625 58 58 ASP C C 174.610 0.300 1 626 58 58 ASP CA C 52.322 0.300 1 627 58 58 ASP CB C 43.840 0.300 1 628 58 58 ASP N N 113.076 0.300 1 629 59 59 THR H H 8.129 0.030 1 630 59 59 THR HA H 4.506 0.030 1 631 59 59 THR HB H 3.939 0.030 1 632 59 59 THR HG2 H 0.711 0.030 . 633 59 59 THR C C 171.236 0.300 1 634 59 59 THR CA C 61.570 0.300 1 635 59 59 THR CB C 69.107 0.300 1 636 59 59 THR CG2 C 19.035 0.300 1 637 59 59 THR N N 111.427 0.300 1 638 60 60 VAL H H 7.988 0.030 1 639 60 60 VAL HA H 5.104 0.030 1 640 60 60 VAL HB H 1.789 0.030 1 641 60 60 VAL HG1 H 0.902 0.030 2 642 60 60 VAL HG2 H 0.757 0.030 2 643 60 60 VAL C C 176.036 0.300 1 644 60 60 VAL CA C 61.570 0.300 1 645 60 60 VAL CB C 33.797 0.300 1 646 60 60 VAL CG1 C 21.520 0.300 2 647 60 60 VAL CG2 C 20.882 0.300 2 648 60 60 VAL N N 125.781 0.300 1 649 61 61 VAL H H 8.908 0.030 1 650 61 61 VAL HA H 4.664 0.030 1 651 61 61 VAL HB H 1.961 0.030 1 652 61 61 VAL HG1 H 0.438 0.030 2 653 61 61 VAL HG2 H 0.499 0.030 2 654 61 61 VAL C C 173.430 0.300 1 655 61 61 VAL CA C 58.146 0.300 1 656 61 61 VAL CB C 34.772 0.300 1 657 61 61 VAL CG1 C 21.761 0.300 2 658 61 61 VAL CG2 C 17.978 0.300 2 659 61 61 VAL N N 118.769 0.300 1 660 62 62 GLN H H 8.261 0.030 1 661 62 62 GLN HA H 5.533 0.030 1 662 62 62 GLN HB2 H 2.050 0.030 2 663 62 62 GLN HB3 H 1.669 0.030 2 664 62 62 GLN HE21 H 6.672 0.030 2 665 62 62 GLN HE22 H 7.784 0.030 2 666 62 62 GLN HG2 H 2.291 0.030 2 667 62 62 GLN HG3 H 2.218 0.030 2 668 62 62 GLN C C 176.115 0.300 1 669 62 62 GLN CA C 55.486 0.300 1 670 62 62 GLN CB C 30.669 0.300 1 671 62 62 GLN CG C 34.741 0.300 1 672 62 62 GLN N N 119.578 0.300 1 673 62 62 GLN NE2 N 113.646 0.300 1 674 63 63 ILE H H 8.720 0.030 1 675 63 63 ILE HA H 3.819 0.030 1 676 63 63 ILE HB H 1.099 0.030 1 677 63 63 ILE HD1 H -0.549 0.030 1 678 63 63 ILE HG12 H 0.939 0.030 2 679 63 63 ILE HG13 H 0.200 0.030 2 680 63 63 ILE HG2 H -0.221 0.030 1 681 63 63 ILE C C 175.824 0.300 1 682 63 63 ILE CA C 61.138 0.300 1 683 63 63 ILE CB C 39.471 0.300 1 684 63 63 ILE CD1 C 11.706 0.300 1 685 63 63 ILE CG1 C 26.886 0.300 1 686 63 63 ILE CG2 C 16.401 0.300 1 687 63 63 ILE N N 123.077 0.300 1 688 64 64 HIS H H 9.191 0.030 1 689 64 64 HIS HA H 4.291 0.030 1 690 64 64 HIS HB2 H 3.320 0.030 2 691 64 64 HIS HB3 H 3.283 0.030 2 692 64 64 HIS HD2 H 6.964 0.030 1 693 64 64 HIS HE1 H 8.035 0.030 1 694 64 64 HIS C C 175.313 0.300 1 695 64 64 HIS CA C 56.812 0.300 1 696 64 64 HIS CB C 28.011 0.300 1 697 64 64 HIS CD2 C 119.247 0.300 1 698 64 64 HIS CE1 C 138.069 0.300 1 699 64 64 HIS N N 124.785 0.300 1 700 65 65 ASN H H 8.915 0.030 1 701 65 65 ASN HA H 4.219 0.030 1 702 65 65 ASN HB2 H 3.085 0.030 2 703 65 65 ASN HB3 H 2.972 0.030 2 704 65 65 ASN HD21 H 7.552 0.030 2 705 65 65 ASN HD22 H 6.872 0.030 2 706 65 65 ASN C C 173.596 0.300 1 707 65 65 ASN CA C 54.832 0.300 1 708 65 65 ASN CB C 37.874 0.300 1 709 65 65 ASN N N 109.755 0.300 1 710 65 65 ASN ND2 N 112.895 0.300 1 711 66 66 GLN H H 7.900 0.030 1 712 66 66 GLN HA H 4.670 0.030 1 713 66 66 GLN HB2 H 2.111 0.030 2 714 66 66 GLN HB3 H 2.111 0.030 2 715 66 66 GLN HE21 H 6.959 0.030 2 716 66 66 GLN HE22 H 7.506 0.030 2 717 66 66 GLN HG2 H 2.259 0.030 2 718 66 66 GLN HG3 H 2.259 0.030 2 719 66 66 GLN C C 174.204 0.300 1 720 66 66 GLN CA C 54.398 0.300 1 721 66 66 GLN CB C 32.858 0.300 1 722 66 66 GLN CG C 34.272 0.300 1 723 66 66 GLN N N 118.630 0.300 1 724 66 66 GLN NE2 N 112.128 0.300 1 725 67 67 ASP H H 8.421 0.030 1 726 67 67 ASP HA H 5.025 0.030 1 727 67 67 ASP HB2 H 2.503 0.030 2 728 67 67 ASP HB3 H 2.312 0.030 2 729 67 67 ASP C C 176.066 0.300 1 730 67 67 ASP CA C 54.873 0.300 1 731 67 67 ASP CB C 40.881 0.300 1 732 67 67 ASP N N 123.513 0.300 1 733 68 68 PHE H H 9.672 0.030 1 734 68 68 PHE HA H 4.640 0.030 1 735 68 68 PHE HB2 H 2.800 0.030 2 736 68 68 PHE HB3 H 2.300 0.030 2 737 68 68 PHE HD1 H 6.988 0.030 3 738 68 68 PHE HD2 H 6.988 0.030 3 739 68 68 PHE HE1 H 7.063 0.030 3 740 68 68 PHE HE2 H 7.063 0.030 3 741 68 68 PHE HZ H 7.099 0.030 1 742 68 68 PHE C C 175.305 0.300 1 743 68 68 PHE CA C 56.814 0.300 1 744 68 68 PHE CB C 42.207 0.300 1 745 68 68 PHE CD1 C 131.560 0.300 3 746 68 68 PHE CD2 C 131.560 0.300 3 747 68 68 PHE CE1 C 132.310 0.300 3 748 68 68 PHE CE2 C 132.310 0.300 3 749 68 68 PHE CZ C 129.777 0.300 1 750 68 68 PHE N N 123.452 0.300 1 751 69 69 THR H H 8.831 0.030 1 752 69 69 THR HA H 4.579 0.030 1 753 69 69 THR HB H 4.066 0.030 1 754 69 69 THR HG2 H 1.090 0.030 . 755 69 69 THR C C 174.733 0.300 1 756 69 69 THR CA C 62.980 0.300 1 757 69 69 THR CB C 69.107 0.300 1 758 69 69 THR CG2 C 21.515 0.300 1 759 69 69 THR N N 118.391 0.300 1 760 70 70 VAL H H 9.550 0.030 1 761 70 70 VAL HA H 4.469 0.030 1 762 70 70 VAL HB H 1.859 0.030 1 763 70 70 VAL HG1 H 0.755 0.030 2 764 70 70 VAL HG2 H 0.621 0.030 2 765 70 70 VAL C C 173.851 0.300 1 766 70 70 VAL CA C 61.748 0.300 1 767 70 70 VAL CB C 32.190 0.300 1 768 70 70 VAL CG1 C 22.126 0.300 2 769 70 70 VAL CG2 C 21.481 0.300 2 770 70 70 VAL N N 130.700 0.300 1 771 71 71 ASP H H 8.748 0.030 1 772 71 71 ASP HA H 4.960 0.030 1 773 71 71 ASP HB2 H 3.281 0.030 2 774 71 71 ASP HB3 H 2.539 0.030 2 775 71 71 ASP C C 177.382 0.300 1 776 71 71 ASP CA C 53.187 0.300 1 777 71 71 ASP CB C 42.153 0.300 1 778 71 71 ASP N N 127.382 0.300 1 779 72 72 LEU H H 8.551 0.030 1 780 72 72 LEU HA H 4.420 0.030 1 781 72 72 LEU HB2 H 1.920 0.030 2 782 72 72 LEU HB3 H 1.920 0.030 2 783 72 72 LEU HD1 H 0.749 0.030 2 784 72 72 LEU HD2 H 0.896 0.030 2 785 72 72 LEU HG H 1.582 0.030 1 786 72 72 LEU C C 177.620 0.300 1 787 72 72 LEU CA C 56.472 0.300 1 788 72 72 LEU CB C 40.891 0.300 1 789 72 72 LEU CD1 C 25.702 0.300 2 790 72 72 LEU CD2 C 23.993 0.300 2 791 72 72 LEU CG C 28.050 0.300 1 792 72 72 LEU N N 126.453 0.300 1 793 73 73 SER H H 9.281 0.030 1 794 73 73 SER HA H 4.709 0.030 1 795 73 73 SER HB2 H 4.131 0.030 2 796 73 73 SER HB3 H 4.040 0.030 2 797 73 73 SER C C 176.255 0.300 1 798 73 73 SER CA C 60.652 0.300 1 799 73 73 SER CB C 63.654 0.300 1 800 73 73 SER N N 116.468 0.300 1 801 74 74 THR H H 7.714 0.030 1 802 74 74 THR HA H 4.539 0.030 1 803 74 74 THR HB H 4.506 0.030 1 804 74 74 THR HG2 H 1.213 0.030 . 805 74 74 THR C C 175.419 0.300 1 806 74 74 THR CA C 61.545 0.300 1 807 74 74 THR CB C 70.302 0.300 1 808 74 74 THR CG2 C 21.568 0.300 1 809 74 74 THR N N 110.069 0.300 1 810 75 75 ASN H H 8.415 0.030 1 811 75 75 ASN HA H 4.416 0.030 1 812 75 75 ASN HB2 H 3.791 0.030 2 813 75 75 ASN HB3 H 3.090 0.030 2 814 75 75 ASN HD21 H 7.189 0.030 2 815 75 75 ASN HD22 H 6.384 0.030 2 816 75 75 ASN C C 174.644 0.300 1 817 75 75 ASN CA C 55.211 0.300 1 818 75 75 ASN CB C 36.407 0.300 1 819 75 75 ASN N N 120.122 0.300 1 820 75 75 ASN ND2 N 109.241 0.300 1 821 76 76 THR H H 7.750 0.030 1 822 76 76 THR HA H 5.090 0.030 1 823 76 76 THR HB H 4.021 0.030 1 824 76 76 THR HG2 H 1.229 0.030 . 825 76 76 THR C C 172.549 0.300 1 826 76 76 THR CA C 61.664 0.300 1 827 76 76 THR CB C 71.902 0.300 1 828 76 76 THR CG2 C 21.503 0.300 1 829 76 76 THR N N 110.206 0.300 1 830 77 77 ALA H H 9.584 0.030 1 831 77 77 ALA HA H 5.630 0.030 1 832 77 77 ALA HB H 1.120 0.030 1 833 77 77 ALA C C 175.939 0.300 1 834 77 77 ALA CA C 49.723 0.300 1 835 77 77 ALA CB C 21.716 0.300 1 836 77 77 ALA N N 129.536 0.300 1 837 78 78 THR H H 8.888 0.030 1 838 78 78 THR HA H 5.370 0.030 1 839 78 78 THR HB H 3.965 0.030 1 840 78 78 THR HG2 H 1.230 0.030 . 841 78 78 THR C C 173.050 0.300 1 842 78 78 THR CA C 61.369 0.300 1 843 78 78 THR CB C 71.955 0.300 1 844 78 78 THR CG2 C 21.528 0.300 1 845 78 78 THR N N 116.979 0.300 1 846 79 79 ALA H H 8.483 0.030 1 847 79 79 ALA HA H 4.631 0.030 1 848 79 79 ALA HB H 0.518 0.030 1 849 79 79 ALA C C 176.824 0.300 1 850 79 79 ALA CA C 49.689 0.300 1 851 79 79 ALA CB C 18.392 0.300 1 852 79 79 ALA N N 130.575 0.300 1 853 80 80 PRO HA H 4.269 0.030 1 854 80 80 PRO HB2 H 2.382 0.030 2 855 80 80 PRO HB3 H 1.877 0.030 2 856 80 80 PRO HD2 H 3.804 0.030 2 857 80 80 PRO HD3 H 3.600 0.030 2 858 80 80 PRO HG2 H 2.099 0.030 2 859 80 80 PRO HG3 H 1.969 0.030 2 860 80 80 PRO C C 177.571 0.300 1 861 80 80 PRO CA C 65.032 0.300 1 862 80 80 PRO CB C 31.977 0.300 1 863 80 80 PRO CD C 50.926 0.300 1 864 80 80 PRO CG C 27.745 0.300 1 865 81 81 GLN H H 7.980 0.030 1 866 81 81 GLN HA H 4.292 0.030 1 867 81 81 GLN HB2 H 2.284 0.030 2 868 81 81 GLN HB3 H 2.209 0.030 2 869 81 81 GLN HE21 H 6.829 0.030 2 870 81 81 GLN HE22 H 7.512 0.030 2 871 81 81 GLN HG2 H 2.416 0.030 2 872 81 81 GLN HG3 H 2.349 0.030 2 873 81 81 GLN C C 176.872 0.300 1 874 81 81 GLN CA C 56.590 0.300 1 875 81 81 GLN CB C 27.264 0.300 1 876 81 81 GLN CG C 34.430 0.300 1 877 81 81 GLN N N 112.987 0.300 1 878 81 81 GLN NE2 N 111.878 0.300 1 879 82 82 GLY H H 8.002 0.030 1 880 82 82 GLY HA2 H 4.251 0.030 2 881 82 82 GLY HA3 H 3.670 0.030 2 882 82 82 GLY C C 174.654 0.300 1 883 82 82 GLY CA C 45.465 0.300 1 884 82 82 GLY N N 106.350 0.300 1 885 83 83 GLN H H 8.242 0.030 1 886 83 83 GLN HA H 4.258 0.030 1 887 83 83 GLN HB2 H 1.979 0.030 2 888 83 83 GLN HB3 H 1.979 0.030 2 889 83 83 GLN HE21 H 6.885 0.030 2 890 83 83 GLN HE22 H 7.458 0.030 2 891 83 83 GLN HG2 H 2.425 0.030 2 892 83 83 GLN HG3 H 2.355 0.030 2 893 83 83 GLN C C 174.952 0.300 1 894 83 83 GLN CA C 57.524 0.300 1 895 83 83 GLN CB C 28.971 0.300 1 896 83 83 GLN CG C 34.085 0.300 1 897 83 83 GLN N N 122.213 0.300 1 898 83 83 GLN NE2 N 111.682 0.300 1 899 84 84 THR H H 8.159 0.030 1 900 84 84 THR HA H 5.691 0.030 1 901 84 84 THR HB H 4.067 0.030 1 902 84 84 THR HG2 H 1.241 0.030 . 903 84 84 THR C C 173.843 0.300 1 904 84 84 THR CA C 60.330 0.300 1 905 84 84 THR CB C 72.384 0.300 1 906 84 84 THR CG2 C 21.069 0.300 1 907 84 84 THR N N 115.464 0.300 1 908 85 85 PHE H H 9.151 0.030 1 909 85 85 PHE HA H 5.302 0.030 1 910 85 85 PHE HB2 H 3.399 0.030 2 911 85 85 PHE HB3 H 2.644 0.030 2 912 85 85 PHE HD1 H 6.889 0.030 3 913 85 85 PHE HD2 H 6.889 0.030 3 914 85 85 PHE HE1 H 6.839 0.030 3 915 85 85 PHE HE2 H 6.839 0.030 3 916 85 85 PHE HZ H 6.977 0.030 1 917 85 85 PHE C C 175.560 0.300 1 918 85 85 PHE CA C 56.137 0.300 1 919 85 85 PHE CB C 43.008 0.300 1 920 85 85 PHE CD1 C 131.380 0.300 3 921 85 85 PHE CD2 C 131.380 0.300 3 922 85 85 PHE CE1 C 131.180 0.300 3 923 85 85 PHE CE2 C 131.180 0.300 3 924 85 85 PHE CZ C 129.096 0.300 1 925 85 85 PHE N N 121.127 0.300 1 926 86 86 THR H H 8.853 0.030 1 927 86 86 THR HA H 5.089 0.030 1 928 86 86 THR HB H 4.213 0.030 1 929 86 86 THR HG2 H 1.426 0.030 . 930 86 86 THR C C 174.019 0.300 1 931 86 86 THR CA C 62.875 0.300 1 932 86 86 THR CB C 70.704 0.300 1 933 86 86 THR CG2 C 22.579 0.300 1 934 86 86 THR N N 117.764 0.300 1 935 87 87 VAL H H 8.342 0.030 1 936 87 87 VAL HA H 5.662 0.030 1 937 87 87 VAL HB H 2.391 0.030 1 938 87 87 VAL HG1 H 1.188 0.030 2 939 87 87 VAL HG2 H 0.917 0.030 2 940 87 87 VAL C C 174.416 0.300 1 941 87 87 VAL CA C 59.391 0.300 1 942 87 87 VAL CB C 35.307 0.300 1 943 87 87 VAL CG1 C 22.245 0.300 2 944 87 87 VAL CG2 C 19.999 0.300 2 945 87 87 VAL N N 118.159 0.300 1 946 88 88 GLN H H 8.887 0.030 1 947 88 88 GLN HA H 4.561 0.030 1 948 88 88 GLN HB2 H 1.894 0.030 2 949 88 88 GLN HB3 H 1.681 0.030 2 950 88 88 GLN HE21 H 6.737 0.030 2 951 88 88 GLN HE22 H 7.432 0.030 2 952 88 88 GLN HG2 H 2.011 0.030 2 953 88 88 GLN HG3 H 2.011 0.030 2 954 88 88 GLN C C 171.853 0.300 1 955 88 88 GLN CA C 54.314 0.300 1 956 88 88 GLN CB C 32.102 0.300 1 957 88 88 GLN CG C 32.622 0.300 1 958 88 88 GLN N N 117.968 0.300 1 959 88 88 GLN NE2 N 110.743 0.300 1 960 89 89 ARG H H 8.100 0.030 1 961 89 89 ARG HA H 3.167 0.030 1 962 89 89 ARG HB2 H 0.429 0.030 2 963 89 89 ARG HB3 H -1.320 0.030 2 964 89 89 ARG HD2 H 1.570 0.030 2 965 89 89 ARG HD3 H 1.459 0.030 2 966 89 89 ARG HE H 9.200 0.030 1 967 89 89 ARG HG2 H -0.010 0.030 2 968 89 89 ARG HG3 H -0.622 0.030 2 969 89 89 ARG C C 174.099 0.300 1 970 89 89 ARG CA C 54.908 0.300 1 971 89 89 ARG CB C 29.552 0.300 1 972 89 89 ARG CD C 41.247 0.300 1 973 89 89 ARG CG C 28.020 0.300 1 974 89 89 ARG N N 125.669 0.300 1 975 89 89 ARG NE N 89.071 0.300 1 976 90 90 LEU H H 8.029 0.030 1 977 90 90 LEU HA H 4.435 0.030 1 978 90 90 LEU HB2 H 1.546 0.030 2 979 90 90 LEU HB3 H 1.477 0.030 2 980 90 90 LEU HD1 H 0.650 0.030 2 981 90 90 LEU HD2 H 0.706 0.030 2 982 90 90 LEU HG H 1.276 0.030 1 983 90 90 LEU C C 175.446 0.300 1 984 90 90 LEU CA C 53.685 0.300 1 985 90 90 LEU CB C 42.879 0.300 1 986 90 90 LEU CD1 C 24.280 0.300 2 987 90 90 LEU CD2 C 24.550 0.300 2 988 90 90 LEU CG C 27.526 0.300 1 989 90 90 LEU N N 130.232 0.300 1 990 91 91 VAL H H 8.250 0.030 1 991 91 91 VAL HA H 4.185 0.030 1 992 91 91 VAL HB H 1.911 0.030 1 993 91 91 VAL HG1 H 0.824 0.030 2 994 91 91 VAL HG2 H 0.934 0.030 2 995 91 91 VAL C C 176.793 0.300 1 996 91 91 VAL CA C 62.460 0.300 1 997 91 91 VAL CB C 32.099 0.300 1 998 91 91 VAL CG1 C 21.659 0.300 2 999 91 91 VAL CG2 C 21.502 0.300 2 1000 91 91 VAL N N 124.240 0.300 1 1001 92 92 LYS H H 8.307 0.030 1 1002 92 92 LYS HA H 4.247 0.030 1 1003 92 92 LYS HB2 H 1.731 0.030 2 1004 92 92 LYS HB3 H 1.393 0.030 2 1005 92 92 LYS HD2 H 1.488 0.030 2 1006 92 92 LYS HD3 H 1.488 0.030 2 1007 92 92 LYS HE2 H 2.770 0.030 2 1008 92 92 LYS HE3 H 2.770 0.030 2 1009 92 92 LYS HG2 H 1.192 0.030 2 1010 92 92 LYS HG3 H 1.140 0.030 2 1011 92 92 LYS C C 175.833 0.300 1 1012 92 92 LYS CA C 56.201 0.300 1 1013 92 92 LYS CB C 33.261 0.300 1 1014 92 92 LYS CD C 29.014 0.300 1 1015 92 92 LYS CE C 42.074 0.300 1 1016 92 92 LYS CG C 25.008 0.300 1 1017 92 92 LYS N N 127.238 0.300 1 1018 93 93 ALA H H 8.250 0.030 1 1019 93 93 ALA HA H 4.439 0.030 1 1020 93 93 ALA HB H 1.392 0.030 1 1021 93 93 ALA C C 177.180 0.300 1 1022 93 93 ALA CA C 52.191 0.300 1 1023 93 93 ALA CB C 19.823 0.300 1 1024 93 93 ALA N N 124.062 0.300 1 1025 94 94 SER H H 8.323 0.030 1 1026 94 94 SER HA H 4.465 0.030 1 1027 94 94 SER HB2 H 3.852 0.030 2 1028 94 94 SER HB3 H 3.852 0.030 2 1029 94 94 SER C C 174.601 0.300 1 1030 94 94 SER CA C 58.457 0.300 1 1031 94 94 SER CB C 64.136 0.300 1 1032 94 94 SER N N 115.157 0.300 1 1033 95 95 GLY H H 8.192 0.030 1 1034 95 95 GLY HA2 H 4.093 0.030 2 1035 95 95 GLY HA3 H 4.000 0.030 2 1036 95 95 GLY C C 171.837 0.300 1 1037 95 95 GLY CA C 44.666 0.300 1 1038 95 95 GLY N N 110.480 0.300 1 1039 96 96 PRO HA H 4.458 0.030 1 1040 96 96 PRO HB2 H 2.267 0.030 2 1041 96 96 PRO HB3 H 1.959 0.030 2 1042 96 96 PRO HD2 H 3.558 0.030 2 1043 96 96 PRO HD3 H 3.529 0.030 2 1044 96 96 PRO HG2 H 1.990 0.030 2 1045 96 96 PRO HG3 H 1.990 0.030 2 1046 96 96 PRO CA C 63.259 0.300 1 1047 96 96 PRO CB C 32.166 0.300 1 1048 96 96 PRO CD C 49.760 0.300 1 1049 96 96 PRO CG C 27.143 0.300 1 stop_ save_