data_6899 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Native PAH2 domain of Mm. mSin3B ; _BMRB_accession_number 6899 _BMRB_flat_file_name bmr6899.str _Entry_type original _Submission_date 2005-11-14 _Accession_date 2005-11-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Chemical shift assignments and relaxation data.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'van Ingen' Hugo . . 2 Vuister Geerten W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 532 "13C chemical shifts" 338 "15N chemical shifts" 107 "T1 relaxation values" 70 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-11 update BMRB 'residue name for residue 94 corrected in relaxation save frames' stop_ loop_ _Related_BMRB_accession_number _Relationship 5457 'chemical shift data of Mad1-complex' 5808 'relaxation data of MAd1-complex' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Role of Structural and Dynamical Plasticity in Sin3: The Free PAH2 Domain is a Folded Module in mSin3B ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16519900 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'van Ingen' Hugo . . 2 Baltussen Maria . . 3 Aelen Jan . . 4 Vuister Geerten W. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 358 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 485 _Page_last 497 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PAH2 domain' _Abbreviation_common 'PAH2 domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PAH2 domain' $PAH2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PAH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'PAH2 domain' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; ESDSVEFNNAISYVNKIKTR FLDHPEIYRSFLEILHTYQK EQLHTKGRPFRGMSEEEVFT EVANLFRGQEDLLSEFGQFL PEAKRSLFTGNGSAEMNSGQ KNEEK ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 SER 3 ASP 4 SER 5 VAL 6 GLU 7 PHE 8 ASN 9 ASN 10 ALA 11 ILE 12 SER 13 TYR 14 VAL 15 ASN 16 LYS 17 ILE 18 LYS 19 THR 20 ARG 21 PHE 22 LEU 23 ASP 24 HIS 25 PRO 26 GLU 27 ILE 28 TYR 29 ARG 30 SER 31 PHE 32 LEU 33 GLU 34 ILE 35 LEU 36 HIS 37 THR 38 TYR 39 GLN 40 LYS 41 GLU 42 GLN 43 LEU 44 HIS 45 THR 46 LYS 47 GLY 48 ARG 49 PRO 50 PHE 51 ARG 52 GLY 53 MET 54 SER 55 GLU 56 GLU 57 GLU 58 VAL 59 PHE 60 THR 61 GLU 62 VAL 63 ALA 64 ASN 65 LEU 66 PHE 67 ARG 68 GLY 69 GLN 70 GLU 71 ASP 72 LEU 73 LEU 74 SER 75 GLU 76 PHE 77 GLY 78 GLN 79 PHE 80 LEU 81 PRO 82 GLU 83 ALA 84 LYS 85 ARG 86 SER 87 LEU 88 PHE 89 THR 90 GLY 91 ASN 92 GLY 93 SER 94 ALA 95 GLU 96 MET 97 ASN 98 SER 99 GLY 100 GLN 101 LYS 102 ASN 103 GLU 104 GLU 105 LYS 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 $PAH2 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 $PAH2 'recombinant technology' 'E. Coli' . . . . 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 $PAH2 1 mM '[U-15N; U-13C]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength . _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.3 0.05 pH temperature 293 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'PAH2 domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 GLU H H 8.977 0.020 1 2 . 1 GLU HA H 4.381 0.020 1 3 . 1 GLU HB2 H 2.140 0.020 2 4 . 1 GLU HG2 H 2.350 0.020 2 5 . 1 GLU CA C 57.570 0.200 1 6 . 1 GLU CB C 29.553 0.200 1 7 . 1 GLU CG C 36.341 0.200 1 8 . 1 GLU N N 123.047 0.200 1 9 . 2 SER H H 8.349 0.020 1 10 . 2 SER HA H 4.461 0.020 1 11 . 2 SER HB2 H 3.931 0.020 2 12 . 2 SER CA C 58.705 0.200 1 13 . 2 SER CB C 63.907 0.200 1 14 . 2 SER N N 115.585 0.200 1 15 . 3 ASP H H 8.277 0.020 1 16 . 3 ASP HA H 4.714 0.020 1 17 . 3 ASP HB2 H 2.785 0.001 2 18 . 3 ASP CA C 54.808 0.200 1 19 . 3 ASP CB C 41.282 0.200 1 20 . 3 ASP N N 122.337 0.200 1 21 . 4 SER H H 8.291 0.020 1 22 . 4 SER HA H 4.582 0.020 1 23 . 4 SER HB2 H 4.011 0.020 2 24 . 4 SER CA C 58.771 0.200 1 25 . 4 SER CB C 63.799 0.200 1 26 . 4 SER N N 115.900 0.200 1 27 . 5 VAL H H 8.346 0.020 1 28 . 5 VAL HA H 4.077 0.001 1 29 . 5 VAL HB H 2.169 0.002 1 30 . 5 VAL HG1 H 0.990 0.001 2 31 . 5 VAL HG2 H 1.056 0.020 2 32 . 5 VAL CA C 63.901 0.200 1 33 . 5 VAL CB C 32.420 0.200 1 34 . 5 VAL CG1 C 21.188 0.008 1 35 . 5 VAL CG2 C 21.221 0.048 1 36 . 5 VAL N N 122.996 0.200 1 37 . 6 GLU H H 8.574 0.020 1 38 . 6 GLU HA H 4.248 0.020 1 39 . 6 GLU HB2 H 2.026 0.020 2 40 . 6 GLU HG2 H 2.331 0.020 2 41 . 6 GLU CA C 58.131 0.200 1 42 . 6 GLU CB C 29.894 0.200 1 43 . 6 GLU CG C 36.763 0.200 1 44 . 6 GLU N N 122.042 0.200 1 45 . 7 PHE H H 8.337 0.020 1 46 . 7 PHE HA H 4.537 0.020 1 47 . 7 PHE HB2 H 3.204 0.001 2 48 . 7 PHE HD1 H 7.321 0.001 4 49 . 7 PHE CA C 59.469 0.006 1 50 . 7 PHE CB C 39.577 0.200 1 51 . 7 PHE CD1 C 131.800 0.200 1 52 . 7 PHE N N 121.139 0.200 1 53 . 8 ASN H H 8.370 0.020 1 54 . 8 ASN HA H 4.597 0.020 1 55 . 8 ASN HB2 H 2.928 0.020 2 56 . 8 ASN HD21 H 7.724 0.020 1 57 . 8 ASN HD22 H 7.087 0.020 1 58 . 8 ASN CA C 54.966 0.007 1 59 . 8 ASN CB C 38.711 0.200 1 60 . 8 ASN N N 119.170 0.200 1 61 . 8 ASN ND2 N 112.893 0.009 1 62 . 9 ASN H H 8.731 0.020 1 63 . 9 ASN HA H 4.663 0.020 1 64 . 9 ASN HB2 H 3.007 0.001 2 65 . 9 ASN HD21 H 7.962 0.020 1 66 . 9 ASN HD22 H 6.993 0.002 1 67 . 9 ASN CA C 55.002 0.200 1 68 . 9 ASN CB C 38.391 0.200 1 69 . 9 ASN N N 120.029 0.200 1 70 . 9 ASN ND2 N 112.754 0.200 1 71 . 10 ALA H H 8.417 0.020 1 72 . 10 ALA HA H 4.501 0.020 1 73 . 10 ALA HB H 1.583 0.020 1 74 . 10 ALA CA C 55.211 0.200 1 75 . 10 ALA CB C 18.625 0.200 1 76 . 10 ALA N N 124.838 0.200 1 77 . 11 ILE H H 8.172 0.020 1 78 . 11 ILE HA H 3.982 0.020 1 79 . 11 ILE HB H 1.969 0.020 1 80 . 11 ILE HG12 H 1.540 0.020 1 81 . 11 ILE HG13 H 1.281 0.020 1 82 . 11 ILE HG2 H 0.993 0.020 1 83 . 11 ILE HD1 H 0.891 0.020 1 84 . 11 ILE CA C 63.259 0.200 1 85 . 11 ILE CB C 37.699 0.200 1 86 . 11 ILE CG1 C 28.396 0.200 1 87 . 11 ILE CG2 C 17.842 0.200 1 88 . 11 ILE CD1 C 12.464 0.200 1 89 . 11 ILE N N 118.181 0.200 1 90 . 12 SER H H 8.256 0.020 1 91 . 12 SER HA H 4.352 0.002 1 92 . 12 SER HB2 H 4.076 0.020 2 93 . 12 SER CA C 61.505 0.200 1 94 . 12 SER CB C 62.917 0.200 1 95 . 12 SER N N 116.524 0.200 1 96 . 13 TYR H H 8.165 0.020 1 97 . 13 TYR HA H 4.263 0.001 1 98 . 13 TYR HB2 H 3.308 0.020 1 99 . 13 TYR HB3 H 3.041 0.002 1 100 . 13 TYR HD1 H 7.068 0.020 4 101 . 13 TYR CA C 61.851 0.008 1 102 . 13 TYR CB C 38.700 0.200 1 103 . 13 TYR CD1 C 133.100 0.200 1 104 . 13 TYR N N 123.893 0.200 1 105 . 14 VAL H H 8.026 0.020 1 106 . 14 VAL HA H 3.506 0.020 1 107 . 14 VAL HB H 2.396 0.001 1 108 . 14 VAL HG1 H 1.328 0.020 1 109 . 14 VAL HG2 H 1.324 0.020 1 110 . 14 VAL CA C 67.427 0.200 1 111 . 14 VAL CB C 31.594 0.200 1 112 . 14 VAL CG1 C 23.483 0.200 1 113 . 14 VAL CG2 C 22.864 0.200 1 114 . 14 VAL N N 117.892 0.200 1 115 . 15 ASN H H 8.260 0.020 1 116 . 15 ASN HA H 4.526 0.020 1 117 . 15 ASN HB2 H 2.917 0.020 1 118 . 15 ASN HB3 H 2.853 0.020 1 119 . 15 ASN HD21 H 7.723 0.020 1 120 . 15 ASN HD22 H 7.039 0.020 1 121 . 15 ASN CA C 56.058 0.200 1 122 . 15 ASN CB C 38.311 0.041 1 123 . 15 ASN N N 117.390 0.200 1 124 . 15 ASN ND2 N 112.826 0.200 1 125 . 16 LYS H H 8.077 0.020 1 126 . 16 LYS HA H 3.975 0.020 1 127 . 16 LYS HB2 H 1.911 0.020 2 128 . 16 LYS HG2 H 1.555 0.020 1 129 . 16 LYS HG3 H 1.166 0.020 1 130 . 16 LYS HD2 H 1.655 0.020 2 131 . 16 LYS HE2 H 2.872 0.020 2 132 . 16 LYS CA C 59.991 0.200 1 133 . 16 LYS CB C 31.975 0.200 1 134 . 16 LYS CG C 25.338 0.200 1 135 . 16 LYS CD C 30.010 0.200 1 136 . 16 LYS CE C 41.951 0.200 1 137 . 16 LYS N N 123.916 0.200 1 138 . 17 ILE H H 7.690 0.020 1 139 . 17 ILE HA H 3.280 0.020 1 140 . 17 ILE HB H 2.053 0.020 1 141 . 17 ILE HG12 H 0.777 0.020 1 142 . 17 ILE HG13 H 0.691 0.020 1 143 . 17 ILE HG2 H 0.861 0.020 1 144 . 17 ILE HD1 H -0.039 0.020 1 145 . 17 ILE CA C 64.207 0.200 1 146 . 17 ILE CB C 36.796 0.200 1 147 . 17 ILE CG1 C 27.814 0.200 1 148 . 17 ILE CG2 C 18.321 0.200 1 149 . 17 ILE CD1 C 12.986 0.200 1 150 . 17 ILE N N 120.206 0.200 1 151 . 18 LYS H H 8.127 0.002 1 152 . 18 LYS HA H 3.196 0.002 1 153 . 18 LYS HB2 H 1.763 0.020 1 154 . 18 LYS HB3 H 1.369 0.020 1 155 . 18 LYS HG2 H 0.582 0.020 1 156 . 18 LYS HG3 H 0.872 0.020 1 157 . 18 LYS HD2 H 1.496 0.020 2 158 . 18 LYS HE2 H 2.872 0.020 2 159 . 18 LYS CA C 59.950 0.020 1 160 . 18 LYS CB C 32.484 0.200 1 161 . 18 LYS CG C 24.680 0.200 1 162 . 18 LYS CD C 29.530 0.200 1 163 . 18 LYS CE C 42.304 0.200 1 164 . 18 LYS N N 119.765 0.200 1 165 . 19 THR H H 7.974 0.020 1 166 . 19 THR HA H 3.824 0.020 1 167 . 19 THR HB H 4.158 0.020 1 168 . 19 THR HG2 H 1.239 0.020 1 169 . 19 THR CA C 65.774 0.200 1 170 . 19 THR CB C 69.101 0.200 1 171 . 19 THR CG2 C 21.776 0.200 1 172 . 19 THR N N 111.432 0.200 1 173 . 20 ARG H H 8.160 0.020 1 174 . 20 ARG HA H 3.913 0.020 1 175 . 20 ARG HB2 H 1.648 0.020 1 176 . 20 ARG HB3 H 1.244 0.020 1 177 . 20 ARG HG2 H 1.035 0.020 1 178 . 20 ARG HG3 H 0.605 0.020 1 179 . 20 ARG HD2 H 3.055 0.020 2 180 . 20 ARG CA C 56.506 0.200 1 181 . 20 ARG CB C 28.045 0.200 1 182 . 20 ARG CG C 25.327 0.200 1 183 . 20 ARG CD C 40.206 0.200 1 184 . 20 ARG N N 123.498 0.200 1 185 . 21 PHE H H 7.403 0.020 1 186 . 21 PHE HA H 5.032 0.004 1 187 . 21 PHE HB2 H 3.961 0.020 1 188 . 21 PHE HB3 H 2.564 0.004 1 189 . 21 PHE HD1 H 7.416 0.002 3 190 . 21 PHE HE1 H 6.966 0.020 3 191 . 21 PHE CA C 57.327 0.200 1 192 . 21 PHE CB C 38.102 0.200 1 193 . 21 PHE CD1 C 132.349 0.041 1 194 . 21 PHE CE1 C 130.991 0.200 1 195 . 21 PHE N N 113.538 0.200 1 196 . 22 LEU H H 7.304 0.020 1 197 . 22 LEU HA H 4.102 0.020 1 198 . 22 LEU HB2 H 1.641 0.020 1 199 . 22 LEU HB3 H 1.866 0.020 1 200 . 22 LEU HG H 1.997 0.020 1 201 . 22 LEU HD1 H 0.989 0.020 1 202 . 22 LEU HD2 H 0.924 0.020 1 203 . 22 LEU CA C 58.982 0.200 1 204 . 22 LEU CB C 42.351 0.200 1 205 . 22 LEU CG C 26.676 0.200 1 206 . 22 LEU CD1 C 24.643 0.200 1 207 . 22 LEU CD2 C 24.048 0.200 1 208 . 22 LEU N N 126.088 0.200 1 209 . 23 ASP H H 8.747 0.020 1 210 . 23 ASP HA H 4.632 0.001 1 211 . 23 ASP HB2 H 2.655 0.020 1 212 . 23 ASP HB3 H 2.617 0.020 1 213 . 23 ASP CA C 54.309 0.200 1 214 . 23 ASP CB C 40.418 0.200 1 215 . 23 ASP N N 113.091 0.200 1 216 . 24 HIS H H 7.818 0.020 1 217 . 24 HIS HA H 5.279 0.001 1 218 . 24 HIS HB2 H 3.515 0.020 1 219 . 24 HIS HB3 H 3.099 0.020 1 220 . 24 HIS HD2 H 7.452 0.020 1 221 . 24 HIS HE1 H 8.608 0.002 1 222 . 24 HIS CA C 54.133 0.025 1 223 . 24 HIS CB C 30.568 0.200 1 224 . 24 HIS CD2 C 119.936 0.200 1 225 . 24 HIS CE1 C 136.822 0.200 1 226 . 24 HIS N N 117.148 0.200 1 227 . 25 PRO HA H 4.542 0.020 1 228 . 25 PRO HB2 H 2.532 0.020 1 229 . 25 PRO HB3 H 2.265 0.020 1 230 . 25 PRO HG2 H 2.185 0.001 2 231 . 25 PRO HD2 H 3.820 0.020 1 232 . 25 PRO HD3 H 3.600 0.020 1 233 . 25 PRO CA C 65.460 0.200 1 234 . 25 PRO CB C 31.773 0.200 1 235 . 25 PRO CG C 27.562 0.200 1 236 . 25 PRO CD C 50.688 0.200 1 237 . 26 GLU H H 10.380 0.020 1 238 . 26 GLU HA H 4.296 0.020 1 239 . 26 GLU HB2 H 2.258 0.020 1 240 . 26 GLU HB3 H 2.142 0.020 1 241 . 26 GLU HG2 H 2.621 0.020 1 242 . 26 GLU HG3 H 2.430 0.020 1 243 . 26 GLU CA C 59.473 0.200 1 244 . 26 GLU CB C 27.628 0.200 1 245 . 26 GLU CG C 35.705 0.200 1 246 . 26 GLU N N 121.570 0.200 1 247 . 27 ILE H H 8.227 0.020 1 248 . 27 ILE HA H 3.776 0.020 1 249 . 27 ILE HB H 1.686 0.020 1 250 . 27 ILE HG12 H 1.618 0.020 1 251 . 27 ILE HG13 H 1.242 0.020 1 252 . 27 ILE HG2 H 0.096 0.020 1 253 . 27 ILE HD1 H 0.812 0.020 1 254 . 27 ILE CA C 64.448 0.200 1 255 . 27 ILE CB C 37.055 0.200 1 256 . 27 ILE CG1 C 28.658 0.200 1 257 . 27 ILE CG2 C 15.895 0.200 1 258 . 27 ILE CD1 C 11.799 0.200 1 259 . 27 ILE N N 123.260 0.200 1 260 . 28 TYR H H 6.841 0.020 1 261 . 28 TYR HA H 4.294 0.020 1 262 . 28 TYR HB2 H 3.278 0.020 2 263 . 28 TYR HD1 H 7.127 0.002 3 264 . 28 TYR HE1 H 6.931 0.001 3 265 . 28 TYR CA C 61.031 0.200 1 266 . 28 TYR CB C 38.854 0.200 1 267 . 28 TYR CD1 C 132.588 0.200 1 268 . 28 TYR CE1 C 118.497 0.200 1 269 . 28 TYR N N 119.591 0.200 1 270 . 29 ARG H H 8.467 0.020 1 271 . 29 ARG HA H 3.800 0.020 1 272 . 29 ARG HB2 H 1.987 0.020 2 273 . 29 ARG HG2 H 1.948 0.020 1 274 . 29 ARG HG3 H 1.691 0.020 1 275 . 29 ARG HD2 H 3.356 0.020 1 276 . 29 ARG HD3 H 3.261 0.020 1 277 . 29 ARG CA C 60.029 0.200 1 278 . 29 ARG CB C 29.872 0.200 1 279 . 29 ARG CG C 27.855 0.200 1 280 . 29 ARG CD C 43.510 0.200 1 281 . 29 ARG N N 117.260 0.200 1 282 . 30 SER H H 8.252 0.020 1 283 . 30 SER HA H 4.431 0.020 1 284 . 30 SER HB2 H 4.168 0.020 2 285 . 30 SER CA C 61.698 0.200 1 286 . 30 SER CB C 62.891 0.200 1 287 . 30 SER N N 116.494 0.200 1 288 . 31 PHE H H 8.314 0.020 1 289 . 31 PHE HA H 3.966 0.020 1 290 . 31 PHE HB2 H 3.533 0.001 1 291 . 31 PHE HB3 H 3.143 0.020 1 292 . 31 PHE HD1 H 7.048 0.020 4 293 . 31 PHE CA C 61.520 0.200 1 294 . 31 PHE CB C 38.545 0.013 1 295 . 31 PHE N N 123.442 0.200 1 296 . 32 LEU H H 8.025 0.020 1 297 . 32 LEU HA H 3.621 0.020 1 298 . 32 LEU HB2 H 1.828 0.020 1 299 . 32 LEU HB3 H 1.247 0.020 1 300 . 32 LEU HG H 1.436 0.020 1 301 . 32 LEU HD1 H 0.722 0.020 1 302 . 32 LEU HD2 H 0.853 0.020 1 303 . 32 LEU CA C 57.829 0.200 1 304 . 32 LEU CB C 41.575 0.200 1 305 . 32 LEU CG C 26.449 0.200 1 306 . 32 LEU CD1 C 25.560 0.200 1 307 . 32 LEU CD2 C 22.064 0.200 1 308 . 32 LEU N N 117.731 0.200 1 309 . 33 GLU H H 7.949 0.020 1 310 . 33 GLU HA H 4.116 0.020 1 311 . 33 GLU HB2 H 2.173 0.020 2 312 . 33 GLU HG2 H 2.434 0.020 1 313 . 33 GLU HG3 H 2.335 0.020 1 314 . 33 GLU CA C 59.558 0.200 1 315 . 33 GLU CB C 29.379 0.200 1 316 . 33 GLU CG C 36.164 0.200 1 317 . 33 GLU N N 119.108 0.200 1 318 . 34 ILE H H 8.039 0.020 1 319 . 34 ILE HA H 3.758 0.020 1 320 . 34 ILE HB H 1.843 0.020 1 321 . 34 ILE HG12 H 1.799 0.020 1 322 . 34 ILE HG13 H 1.079 0.020 1 323 . 34 ILE HG2 H 0.807 0.020 1 324 . 34 ILE HD1 H 0.768 0.020 1 325 . 34 ILE CA C 65.199 0.200 1 326 . 34 ILE CB C 38.128 0.200 1 327 . 34 ILE CG1 C 29.112 0.200 1 328 . 34 ILE CG2 C 17.737 0.200 1 329 . 34 ILE CD1 C 14.651 0.200 1 330 . 34 ILE N N 122.233 0.200 1 331 . 35 LEU H H 7.857 0.020 1 332 . 35 LEU HA H 3.971 0.020 1 333 . 35 LEU HB2 H 1.513 0.020 2 334 . 35 LEU HG H 1.546 0.020 1 335 . 35 LEU HD1 H 0.870 0.020 1 336 . 35 LEU HD2 H 0.826 0.020 1 337 . 35 LEU CA C 57.797 0.200 1 338 . 35 LEU CB C 41.209 0.200 1 339 . 35 LEU CG C 26.637 0.200 1 340 . 35 LEU CD1 C 24.870 0.200 1 341 . 35 LEU CD2 C 23.422 0.200 1 342 . 35 LEU N N 119.327 0.200 1 343 . 36 HIS H H 8.689 0.020 1 344 . 36 HIS HA H 4.450 0.020 1 345 . 36 HIS HB2 H 3.312 0.020 2 346 . 36 HIS HD2 H 7.172 0.002 1 347 . 36 HIS HE1 H 8.256 0.020 1 348 . 36 HIS CA C 58.812 0.200 1 349 . 36 HIS CB C 29.406 0.200 1 350 . 36 HIS CD2 C 119.822 0.200 1 351 . 36 HIS CE1 C 137.037 0.200 1 352 . 36 HIS N N 117.671 0.200 1 353 . 37 THR H H 8.415 0.020 1 354 . 37 THR HA H 3.899 0.020 1 355 . 37 THR HB H 4.440 0.020 1 356 . 37 THR HG2 H 1.325 0.020 1 357 . 37 THR CA C 66.957 0.200 1 358 . 37 THR CB C 68.700 0.200 1 359 . 37 THR CG2 C 21.864 0.200 1 360 . 37 THR N N 117.344 0.200 1 361 . 38 TYR H H 8.349 0.020 1 362 . 38 TYR HA H 4.342 0.020 1 363 . 38 TYR HB2 H 3.174 0.020 2 364 . 38 TYR HD1 H 7.032 0.001 3 365 . 38 TYR HE1 H 6.734 0.001 3 366 . 38 TYR CA C 61.061 0.019 1 367 . 38 TYR CB C 38.683 0.200 1 368 . 38 TYR CD1 C 132.669 0.200 1 369 . 38 TYR CE1 C 118.497 0.200 1 370 . 38 TYR N N 122.135 0.200 1 371 . 39 GLN H H 8.386 0.020 1 372 . 39 GLN HA H 3.834 0.020 1 373 . 39 GLN HB2 H 2.157 0.020 1 374 . 39 GLN HB3 H 2.087 0.020 1 375 . 39 GLN HG2 H 2.566 0.020 1 376 . 39 GLN HG3 H 2.313 0.020 1 377 . 39 GLN HE21 H 7.426 0.001 1 378 . 39 GLN HE22 H 6.797 0.003 1 379 . 39 GLN CA C 58.537 0.200 1 380 . 39 GLN CB C 28.910 0.200 1 381 . 39 GLN CG C 34.250 0.200 1 382 . 39 GLN N N 117.340 0.200 1 383 . 39 GLN NE2 N 110.191 0.007 1 384 . 40 LYS H H 8.035 0.020 1 385 . 40 LYS HA H 4.044 0.020 1 386 . 40 LYS HB2 H 1.887 0.020 2 387 . 40 LYS HG2 H 1.524 0.020 1 388 . 40 LYS HG3 H 1.448 0.020 1 389 . 40 LYS HD2 H 1.665 0.020 2 390 . 40 LYS HE2 H 2.943 0.020 2 391 . 40 LYS CA C 58.736 0.200 1 392 . 40 LYS CB C 32.502 0.200 1 393 . 40 LYS CG C 24.919 0.200 1 394 . 40 LYS CD C 29.367 0.200 1 395 . 40 LYS CE C 42.122 0.200 1 396 . 40 LYS N N 119.470 0.200 1 397 . 41 GLU H H 8.108 0.020 1 398 . 41 GLU HA H 4.209 0.020 1 399 . 41 GLU HB2 H 2.050 0.020 2 400 . 41 GLU HG2 H 2.302 0.020 2 401 . 41 GLU CA C 57.609 0.200 1 402 . 41 GLU CB C 29.616 0.200 1 403 . 41 GLU CG C 36.404 0.200 1 404 . 41 GLU N N 118.902 0.200 1 405 . 42 GLN H H 7.926 0.020 1 406 . 42 GLN HA H 4.191 0.020 1 407 . 42 GLN HB2 H 2.109 0.020 1 408 . 42 GLN HB3 H 1.919 0.020 1 409 . 42 GLN HG2 H 2.272 0.020 1 410 . 42 GLN HG3 H 2.082 0.020 1 411 . 42 GLN HE21 H 7.276 0.020 1 412 . 42 GLN HE22 H 6.893 0.020 1 413 . 42 GLN CA C 56.327 0.200 1 414 . 42 GLN CB C 28.866 0.200 1 415 . 42 GLN CG C 33.625 0.200 1 416 . 42 GLN N N 117.670 0.200 1 417 . 42 GLN NE2 N 114.216 0.002 1 418 . 43 LEU H H 7.775 0.020 1 419 . 43 LEU HA H 4.332 0.020 1 420 . 43 LEU HB2 H 1.695 0.020 1 421 . 43 LEU HB3 H 1.535 0.020 1 422 . 43 LEU HG H 1.614 0.020 1 423 . 43 LEU HD1 H 0.935 0.020 1 424 . 43 LEU HD2 H 0.878 0.020 1 425 . 43 LEU CA C 55.704 0.200 1 426 . 43 LEU CB C 42.448 0.200 1 427 . 43 LEU CG C 26.913 0.200 1 428 . 43 LEU CD1 C 25.057 0.200 1 429 . 43 LEU CD2 C 23.518 0.200 1 430 . 43 LEU N N 120.060 0.200 1 431 . 44 HIS H H 8.302 0.020 1 432 . 44 HIS HA H 4.762 0.020 1 433 . 44 HIS HB2 H 3.264 0.020 1 434 . 44 HIS HB3 H 3.174 0.020 1 435 . 44 HIS HD2 H 7.153 0.002 1 436 . 44 HIS HE1 H 8.139 0.002 1 437 . 44 HIS CA C 56.134 0.200 1 438 . 44 HIS CB C 29.940 0.200 1 439 . 44 HIS CD2 C 119.752 0.200 1 440 . 44 HIS CE1 C 137.412 0.200 1 441 . 44 HIS N N 119.186 0.200 1 442 . 45 THR H H 8.271 0.020 1 443 . 45 THR HA H 4.365 0.020 1 444 . 45 THR HB H 4.243 0.020 1 445 . 45 THR HG2 H 1.243 0.020 1 446 . 45 THR CA C 62.235 0.200 1 447 . 45 THR CB C 70.001 0.200 1 448 . 45 THR CG2 C 21.733 0.200 1 449 . 45 THR N N 115.669 0.200 1 450 . 46 LYS H H 8.498 0.020 1 451 . 46 LYS HA H 4.295 0.020 1 452 . 46 LYS HB2 H 1.896 0.020 2 453 . 46 LYS HG2 H 1.538 0.020 1 454 . 46 LYS HG3 H 1.470 0.020 1 455 . 46 LYS HD2 H 1.746 0.020 2 456 . 46 LYS HE2 H 2.985 0.020 2 457 . 46 LYS CA C 57.223 0.200 1 458 . 46 LYS CB C 32.652 0.200 1 459 . 46 LYS CG C 24.844 0.200 1 460 . 46 LYS CD C 29.243 0.200 1 461 . 46 LYS CE C 42.018 0.200 1 462 . 46 LYS N N 123.906 0.200 1 463 . 47 GLY H H 8.726 0.020 1 464 . 47 GLY HA2 H 4.131 0.020 2 465 . 47 GLY HA3 H 3.901 0.020 1 466 . 47 GLY CA C 45.322 0.200 1 467 . 47 GLY N N 110.588 0.200 1 468 . 48 ARG H H 7.982 0.020 1 469 . 48 ARG HA H 4.757 0.020 1 470 . 48 ARG HB2 H 1.894 0.020 1 471 . 48 ARG HB3 H 1.780 0.020 1 472 . 48 ARG HG2 H 1.669 0.020 2 473 . 48 ARG HD2 H 3.252 0.020 2 474 . 48 ARG CA C 53.867 0.200 1 475 . 48 ARG CB C 30.556 0.200 1 476 . 48 ARG CG C 26.876 0.200 1 477 . 48 ARG CD C 43.501 0.200 1 478 . 48 ARG N N 120.880 0.200 1 479 . 49 PRO HA H 4.480 0.020 1 480 . 49 PRO HB2 H 2.263 0.020 1 481 . 49 PRO HB3 H 1.844 0.020 1 482 . 49 PRO HG2 H 2.034 0.020 2 483 . 49 PRO HD2 H 3.834 0.020 1 484 . 49 PRO HD3 H 3.666 0.020 1 485 . 49 PRO CA C 63.470 0.200 1 486 . 49 PRO CB C 31.904 0.200 1 487 . 49 PRO CG C 27.427 0.200 1 488 . 49 PRO CD C 50.682 0.200 1 489 . 50 PHE H H 8.353 0.020 1 490 . 50 PHE HA H 4.673 0.020 1 491 . 50 PHE HB2 H 3.108 0.001 2 492 . 50 PHE HD1 H 7.254 0.020 4 493 . 50 PHE CA C 57.718 0.200 1 494 . 50 PHE CB C 40.029 0.200 1 495 . 50 PHE CD1 C 131.889 0.011 1 496 . 50 PHE N N 120.790 0.200 1 497 . 51 ARG H H 8.395 0.020 1 498 . 51 ARG HA H 4.369 0.020 1 499 . 51 ARG HB2 H 1.882 0.020 1 500 . 51 ARG HB3 H 1.735 0.020 1 501 . 51 ARG HG2 H 1.613 0.020 2 502 . 51 ARG HD2 H 3.215 0.020 2 503 . 51 ARG CA C 55.894 0.200 1 504 . 51 ARG CB C 31.050 0.200 1 505 . 51 ARG CG C 26.961 0.200 1 506 . 51 ARG CD C 43.388 0.200 1 507 . 51 ARG N N 124.154 0.200 1 508 . 52 GLY H H 7.826 0.020 1 509 . 52 GLY HA2 H 3.854 0.020 2 510 . 52 GLY HA3 H 4.044 0.001 1 511 . 52 GLY CA C 45.048 0.200 1 512 . 52 GLY N N 109.790 0.200 1 513 . 53 MET H H 8.614 0.020 1 514 . 53 MET HA H 4.603 0.020 1 515 . 53 MET HB2 H 2.105 0.020 2 516 . 53 MET HG2 H 2.700 0.020 2 517 . 53 MET HE H 2.119 0.020 1 518 . 53 MET CA C 56.436 0.200 1 519 . 53 MET CB C 35.250 0.200 1 520 . 53 MET CG C 32.427 0.200 1 521 . 53 MET CE C 17.166 0.200 1 522 . 53 MET N N 121.070 0.200 1 523 . 54 SER H H 9.032 0.020 1 524 . 54 SER HA H 4.778 0.020 1 525 . 54 SER HB2 H 4.522 0.020 1 526 . 54 SER HB3 H 4.152 0.020 1 527 . 54 SER CA C 57.561 0.200 1 528 . 54 SER CB C 65.759 0.200 1 529 . 54 SER N N 120.495 0.200 1 530 . 55 GLU H H 9.083 0.020 1 531 . 55 GLU HA H 3.927 0.020 1 532 . 55 GLU HB2 H 2.246 0.020 1 533 . 55 GLU HB3 H 2.096 0.020 1 534 . 55 GLU HG2 H 2.432 0.020 2 535 . 55 GLU CA C 60.809 0.200 1 536 . 55 GLU CB C 29.433 0.200 1 537 . 55 GLU CG C 37.773 0.200 1 538 . 55 GLU N N 121.258 0.200 1 539 . 56 GLU H H 8.752 0.020 1 540 . 56 GLU HA H 4.194 0.020 1 541 . 56 GLU HB2 H 2.069 0.020 1 542 . 56 GLU HB3 H 2.166 0.020 1 543 . 56 GLU HG2 H 2.396 0.020 2 544 . 56 GLU CA C 60.096 0.200 1 545 . 56 GLU CB C 29.319 0.200 1 546 . 56 GLU CG C 36.918 0.200 1 547 . 56 GLU N N 118.514 0.200 1 548 . 57 GLU H H 7.999 0.020 1 549 . 57 GLU HA H 4.150 0.020 1 550 . 57 GLU HB2 H 2.100 0.020 2 551 . 57 GLU HG2 H 2.428 0.020 1 552 . 57 GLU HG3 H 2.387 0.020 1 553 . 57 GLU CA C 59.445 0.200 1 554 . 57 GLU CB C 29.859 0.200 1 555 . 57 GLU CG C 35.777 0.200 1 556 . 57 GLU N N 120.880 0.200 1 557 . 58 VAL H H 8.209 0.020 1 558 . 58 VAL HA H 3.664 0.020 1 559 . 58 VAL HB H 2.119 0.020 1 560 . 58 VAL HG1 H 0.826 0.020 1 561 . 58 VAL HG2 H 0.805 0.020 1 562 . 58 VAL CA C 66.622 0.200 1 563 . 58 VAL CB C 31.342 0.200 1 564 . 58 VAL CG1 C 23.127 0.200 1 565 . 58 VAL CG2 C 21.300 0.001 1 566 . 58 VAL N N 120.485 0.200 1 567 . 59 PHE H H 8.311 0.001 1 568 . 59 PHE HA H 3.985 0.001 1 569 . 59 PHE HB2 H 3.293 0.003 2 570 . 59 PHE HD1 H 7.374 0.003 4 571 . 59 PHE CA C 62.397 0.002 1 572 . 59 PHE CB C 38.783 0.021 1 573 . 59 PHE CD1 C 131.798 0.200 1 574 . 59 PHE N N 119.485 0.200 1 575 . 60 THR H H 8.291 0.020 1 576 . 60 THR HA H 3.877 0.020 1 577 . 60 THR HB H 4.384 0.020 1 578 . 60 THR HG2 H 1.299 0.020 1 579 . 60 THR CA C 66.928 0.200 1 580 . 60 THR CB C 68.853 0.200 1 581 . 60 THR CG2 C 21.776 0.200 1 582 . 60 THR N N 115.790 0.200 1 583 . 61 GLU H H 8.037 0.020 1 584 . 61 GLU HA H 4.143 0.004 1 585 . 61 GLU HB2 H 2.108 0.020 2 586 . 61 GLU HG2 H 2.440 0.020 2 587 . 61 GLU CA C 59.281 0.200 1 588 . 61 GLU CB C 29.385 0.200 1 589 . 61 GLU CG C 37.429 0.200 1 590 . 61 GLU N N 120.491 0.200 1 591 . 62 VAL H H 8.342 0.020 1 592 . 62 VAL HA H 3.116 0.020 1 593 . 62 VAL HB H 1.466 0.020 1 594 . 62 VAL HG1 H 0.550 0.020 1 595 . 62 VAL HG2 H -0.026 0.020 1 596 . 62 VAL CA C 66.801 0.200 1 597 . 62 VAL CB C 30.949 0.200 1 598 . 62 VAL CG1 C 23.033 0.200 1 599 . 62 VAL CG2 C 21.110 0.200 1 600 . 62 VAL N N 120.879 0.200 1 601 . 63 ALA H H 8.534 0.020 1 602 . 63 ALA HA H 3.892 0.020 1 603 . 63 ALA HB H 1.326 0.001 1 604 . 63 ALA CA C 55.339 0.200 1 605 . 63 ALA CB C 17.588 0.200 1 606 . 63 ALA N N 122.156 0.200 1 607 . 64 ASN H H 7.503 0.020 1 608 . 64 ASN HA H 4.530 0.020 1 609 . 64 ASN HB2 H 2.902 0.001 1 610 . 64 ASN HB3 H 2.860 0.020 1 611 . 64 ASN HD21 H 7.761 0.001 1 612 . 64 ASN HD22 H 6.991 0.001 1 613 . 64 ASN CA C 55.618 0.200 1 614 . 64 ASN CB C 38.493 0.015 1 615 . 64 ASN N N 114.278 0.200 1 616 . 64 ASN ND2 N 113.540 0.001 1 617 . 65 LEU H H 7.684 0.020 1 618 . 65 LEU HA H 4.101 0.020 1 619 . 65 LEU HB2 H 1.526 0.020 1 620 . 65 LEU HB3 H 1.373 0.020 1 621 . 65 LEU HG H 1.655 0.020 1 622 . 65 LEU HD1 H 0.876 0.020 1 623 . 65 LEU HD2 H 0.824 0.020 1 624 . 65 LEU CA C 57.348 0.200 1 625 . 65 LEU CB C 42.427 0.200 1 626 . 65 LEU CG C 26.510 0.200 1 627 . 65 LEU CD1 C 24.603 0.200 1 628 . 65 LEU CD2 C 24.068 0.200 1 629 . 65 LEU N N 121.196 0.200 1 630 . 66 PHE H H 8.212 0.020 1 631 . 66 PHE HA H 4.960 0.020 1 632 . 66 PHE HB2 H 3.722 0.020 1 633 . 66 PHE HB3 H 2.991 0.020 1 634 . 66 PHE HD1 H 6.736 0.003 3 635 . 66 PHE HE1 H 6.877 0.001 3 636 . 66 PHE CA C 53.225 0.200 1 637 . 66 PHE CB C 36.683 0.200 1 638 . 66 PHE CD1 C 129.461 0.200 1 639 . 66 PHE CE1 C 130.623 0.200 1 640 . 66 PHE N N 114.820 0.200 1 641 . 67 ARG H H 7.062 0.020 1 642 . 67 ARG HA H 4.180 0.020 1 643 . 67 ARG HB2 H 2.086 0.020 1 644 . 67 ARG HB3 H 1.927 0.020 1 645 . 67 ARG HG2 H 1.879 0.020 1 646 . 67 ARG HG3 H 1.785 0.020 1 647 . 67 ARG HD2 H 3.358 0.001 2 648 . 67 ARG CA C 58.656 0.200 1 649 . 67 ARG CB C 29.778 0.200 1 650 . 67 ARG CG C 26.909 0.200 1 651 . 67 ARG CD C 43.506 0.200 1 652 . 67 ARG N N 120.803 0.200 1 653 . 68 GLY H H 9.435 0.020 1 654 . 68 GLY HA2 H 4.402 0.020 2 655 . 68 GLY HA3 H 3.955 0.020 1 656 . 68 GLY CA C 45.626 0.200 1 657 . 68 GLY N N 115.286 0.200 1 658 . 69 GLN H H 8.562 0.020 1 659 . 69 GLN HA H 4.847 0.010 1 660 . 69 GLN HB2 H 2.056 0.020 2 661 . 69 GLN HG2 H 2.350 0.020 1 662 . 69 GLN HG3 H 2.307 0.020 1 663 . 69 GLN HE21 H 7.626 0.001 1 664 . 69 GLN HE22 H 6.850 0.002 1 665 . 69 GLN CA C 52.607 0.200 1 666 . 69 GLN CB C 26.628 0.200 1 667 . 69 GLN CG C 31.959 0.200 1 668 . 69 GLN N N 120.461 0.200 1 669 . 69 GLN NE2 N 111.637 0.200 1 670 . 70 GLU H H 8.664 0.020 1 671 . 70 GLU HA H 4.000 0.020 1 672 . 70 GLU HB2 H 2.191 0.020 2 673 . 70 GLU HG2 H 2.567 0.020 1 674 . 70 GLU HG3 H 2.456 0.020 1 675 . 70 GLU CA C 61.000 0.200 1 676 . 70 GLU CB C 29.136 0.200 1 677 . 70 GLU CG C 37.155 0.200 1 678 . 70 GLU N N 120.458 0.200 1 679 . 71 ASP H H 9.033 0.020 1 680 . 71 ASP HA H 4.476 0.020 1 681 . 71 ASP HB2 H 2.888 0.020 1 682 . 71 ASP HB3 H 2.747 0.020 1 683 . 71 ASP CA C 56.486 0.200 1 684 . 71 ASP CB C 38.598 0.200 1 685 . 71 ASP N N 119.263 0.200 1 686 . 72 LEU H H 7.827 0.020 1 687 . 72 LEU HA H 4.300 0.020 1 688 . 72 LEU HB2 H 1.727 0.020 1 689 . 72 LEU HB3 H 1.164 0.020 1 690 . 72 LEU HG H 1.624 0.020 1 691 . 72 LEU HD1 H 0.277 0.020 1 692 . 72 LEU HD2 H 0.496 0.020 1 693 . 72 LEU CA C 56.991 0.200 1 694 . 72 LEU CB C 41.777 0.200 1 695 . 72 LEU CG C 26.507 0.200 1 696 . 72 LEU CD1 C 25.782 0.200 1 697 . 72 LEU CD2 C 22.156 0.200 1 698 . 72 LEU N N 119.525 0.200 1 699 . 73 LEU H H 8.098 0.020 1 700 . 73 LEU HA H 4.412 0.020 1 701 . 73 LEU HB2 H 1.994 0.020 2 702 . 73 LEU HG H 1.918 0.020 1 703 . 73 LEU HD1 H 1.000 0.020 1 704 . 73 LEU HD2 H 0.933 0.020 1 705 . 73 LEU CA C 57.713 0.200 1 706 . 73 LEU CB C 41.891 0.200 1 707 . 73 LEU CG C 27.156 0.200 1 708 . 73 LEU CD1 C 24.736 0.200 1 709 . 73 LEU CD2 C 24.215 0.200 1 710 . 73 LEU N N 119.880 0.200 1 711 . 74 SER H H 8.334 0.020 1 712 . 74 SER HA H 4.350 0.020 1 713 . 74 SER HB2 H 4.155 0.020 2 714 . 74 SER CA C 61.700 0.200 1 715 . 74 SER CB C 63.225 0.026 1 716 . 74 SER N N 115.501 0.200 1 717 . 75 GLU H H 7.950 0.020 1 718 . 75 GLU HA H 4.337 0.020 1 719 . 75 GLU HB2 H 2.150 0.020 2 720 . 75 GLU HG2 H 2.450 0.020 2 721 . 75 GLU CA C 57.433 0.200 1 722 . 75 GLU CB C 30.905 0.200 1 723 . 75 GLU CG C 36.591 0.200 1 724 . 75 GLU N N 119.063 0.200 1 725 . 76 PHE H H 7.893 0.020 1 726 . 76 PHE HA H 4.137 0.002 1 727 . 76 PHE HB2 H 3.844 0.005 1 728 . 76 PHE HB3 H 3.292 0.002 1 729 . 76 PHE HD1 H 7.500 0.003 3 730 . 76 PHE HE1 H 7.192 0.020 3 731 . 76 PHE HZ H 6.992 0.001 1 732 . 76 PHE CA C 62.368 0.059 1 733 . 76 PHE CB C 39.225 0.015 1 734 . 76 PHE CD1 C 132.346 0.033 1 735 . 76 PHE CE1 C 130.430 0.200 1 736 . 76 PHE CZ C 129.499 0.200 1 737 . 76 PHE N N 121.440 0.200 1 738 . 77 GLY H H 8.504 0.020 1 739 . 77 GLY HA2 H 3.802 0.020 2 740 . 77 GLY HA3 H 4.090 0.002 1 741 . 77 GLY CA C 46.981 0.030 1 742 . 77 GLY N N 103.812 0.200 1 743 . 78 GLN H H 7.476 0.020 1 744 . 78 GLN HA H 4.248 0.020 1 745 . 78 GLN HB2 H 2.070 0.020 2 746 . 78 GLN HG2 H 2.339 0.020 1 747 . 78 GLN HG3 H 2.295 0.020 1 748 . 78 GLN HE21 H 7.604 0.020 1 749 . 78 GLN HE22 H 6.903 0.020 1 750 . 78 GLN CA C 57.063 0.200 1 751 . 78 GLN CB C 28.978 0.200 1 752 . 78 GLN CG C 34.061 0.200 1 753 . 78 GLN N N 117.488 0.200 1 754 . 78 GLN NE2 N 112.109 0.200 1 755 . 79 PHE H H 7.550 0.020 1 756 . 79 PHE HA H 4.441 0.020 1 757 . 79 PHE HB2 H 2.803 0.020 1 758 . 79 PHE HB3 H 2.692 0.020 1 759 . 79 PHE HD1 H 7.179 0.020 4 760 . 79 PHE CB C 39.366 0.200 1 761 . 79 PHE CD1 C 132.740 0.200 1 762 . 79 PHE N N 120.488 0.200 1 763 . 80 LEU HB2 H 1.635 0.020 1 764 . 80 LEU HB3 H 1.048 0.020 1 765 . 80 LEU HG H 1.480 0.020 1 766 . 80 LEU HD1 H 0.725 0.020 1 767 . 80 LEU HD2 H 0.744 0.001 1 768 . 80 LEU CB C 39.318 0.200 1 769 . 80 LEU CD1 C 23.735 0.200 1 770 . 80 LEU CD2 C 24.955 0.013 1 771 . 81 PRO HA H 4.335 0.020 1 772 . 81 PRO HB2 H 2.406 0.020 1 773 . 81 PRO HB3 H 1.878 0.020 1 774 . 81 PRO HG2 H 2.119 0.020 1 775 . 81 PRO HG3 H 2.031 0.020 1 776 . 81 PRO HD2 H 3.638 0.020 1 777 . 81 PRO HD3 H 3.495 0.020 1 778 . 81 PRO CA C 65.578 0.200 1 779 . 81 PRO CB C 31.444 0.200 1 780 . 81 PRO CG C 28.149 0.200 1 781 . 81 PRO CD C 50.476 0.200 1 782 . 82 GLU HA H 4.218 0.020 1 783 . 82 GLU HB2 H 2.396 0.020 2 784 . 82 GLU HG2 H 2.305 0.020 2 785 . 82 GLU CA C 58.101 0.200 1 786 . 82 GLU CB C 34.177 0.200 1 787 . 82 GLU CG C 36.559 0.200 1 788 . 83 ALA HA H 3.936 0.020 1 789 . 83 ALA HB H 1.082 0.020 1 790 . 83 ALA CA C 54.296 0.200 1 791 . 83 ALA CB C 18.362 0.200 1 792 . 84 LYS H H 8.033 0.020 1 793 . 84 LYS HA H 4.108 0.020 1 794 . 84 LYS HB2 H 1.973 0.020 2 795 . 84 LYS HG2 H 1.525 0.020 1 796 . 84 LYS HG3 H 1.443 0.020 1 797 . 84 LYS HD2 H 1.731 0.020 2 798 . 84 LYS HE2 H 2.977 0.020 2 799 . 84 LYS CA C 58.405 0.200 1 800 . 84 LYS CB C 32.822 0.200 1 801 . 84 LYS CG C 25.104 0.200 1 802 . 84 LYS CD C 29.373 0.200 1 803 . 84 LYS CE C 42.152 0.200 1 804 . 84 LYS N N 116.013 0.200 1 805 . 85 ARG H H 7.625 0.020 1 806 . 85 ARG HA H 4.331 0.020 1 807 . 85 ARG HB2 H 1.957 0.020 2 808 . 85 ARG HG2 H 1.799 0.020 1 809 . 85 ARG HG3 H 1.702 0.020 1 810 . 85 ARG HD2 H 3.255 0.020 2 811 . 85 ARG CA C 57.786 0.200 1 812 . 85 ARG CB C 31.201 0.200 1 813 . 85 ARG CG C 27.665 0.200 1 814 . 85 ARG CD C 43.653 0.200 1 815 . 85 ARG N N 119.610 0.200 1 816 . 86 SER H H 8.102 0.020 1 817 . 86 SER HA H 4.549 0.020 1 818 . 86 SER HB2 H 3.891 0.020 2 819 . 86 SER CA C 59.527 0.200 1 820 . 86 SER CB C 64.371 0.200 1 821 . 86 SER N N 113.380 0.200 1 822 . 87 LEU H H 8.107 0.020 1 823 . 87 LEU HA H 4.374 0.020 1 824 . 87 LEU HB2 H 1.510 0.020 1 825 . 87 LEU HB3 H 1.347 0.020 1 826 . 87 LEU HG H 1.591 0.020 1 827 . 87 LEU HD1 H 0.911 0.020 1 828 . 87 LEU HD2 H 0.842 0.020 1 829 . 87 LEU CA C 55.944 0.200 1 830 . 87 LEU CB C 42.646 0.200 1 831 . 87 LEU CG C 26.966 0.200 1 832 . 87 LEU CD1 C 25.093 0.200 1 833 . 87 LEU CD2 C 23.830 0.200 1 834 . 87 LEU N N 121.919 0.200 1 835 . 88 PHE H H 8.177 0.020 1 836 . 88 PHE HA H 4.846 0.020 1 837 . 88 PHE HB2 H 3.354 0.001 1 838 . 88 PHE HB3 H 3.119 0.020 1 839 . 88 PHE HD1 H 7.316 0.002 4 840 . 88 PHE CA C 57.449 0.200 1 841 . 88 PHE CB C 39.129 0.013 1 842 . 88 PHE CD1 C 132.129 0.200 1 843 . 88 PHE N N 118.083 0.200 1 844 . 89 THR H H 8.039 0.020 1 845 . 89 THR HA H 4.480 0.020 1 846 . 89 THR HB H 4.376 0.020 1 847 . 89 THR HG2 H 1.263 0.020 1 848 . 89 THR CA C 61.940 0.200 1 849 . 89 THR CB C 69.976 0.200 1 850 . 89 THR CG2 C 21.628 0.200 1 851 . 89 THR N N 112.714 0.200 1 852 . 90 GLY H H 8.180 0.020 1 853 . 90 GLY HA2 H 4.133 0.020 2 854 . 90 GLY HA3 H 3.903 0.020 1 855 . 90 GLY CA C 45.437 0.200 1 856 . 90 GLY N N 110.361 0.200 1 857 . 91 ASN H H 8.520 0.020 1 858 . 91 ASN HA H 4.835 0.020 1 859 . 91 ASN HB2 H 2.942 0.020 2 860 . 91 ASN CA C 53.521 0.200 1 861 . 91 ASN CB C 39.051 0.200 1 862 . 91 ASN N N 118.813 0.200 1 863 . 92 GLY H H 8.602 0.020 1 864 . 92 GLY HA2 H 4.044 0.020 2 865 . 92 GLY HA3 H 4.040 0.020 1 866 . 92 GLY CA C 45.502 0.200 1 867 . 92 GLY N N 109.596 0.200 1 868 . 93 SER H H 8.291 0.020 1 869 . 93 SER HA H 4.461 0.020 1 870 . 93 SER HB2 H 3.896 0.020 2 871 . 93 SER CA C 58.695 0.200 1 872 . 93 SER CB C 63.952 0.200 1 873 . 93 SER N N 115.873 0.200 1 874 . 94 ALA H H 8.526 0.020 1 875 . 94 ALA HA H 4.391 0.020 1 876 . 94 ALA HB H 1.477 0.001 1 877 . 94 ALA CA C 53.097 0.200 1 878 . 94 ALA CB C 19.263 0.200 1 879 . 94 ALA N N 125.773 0.200 1 880 . 95 GLU H H 8.437 0.020 1 881 . 95 GLU HA H 4.325 0.020 1 882 . 95 GLU HB2 H 2.129 0.020 1 883 . 95 GLU HB3 H 2.022 0.020 1 884 . 95 GLU HG2 H 2.348 0.020 2 885 . 95 GLU CA C 56.926 0.200 1 886 . 95 GLU CB C 30.165 0.200 1 887 . 95 GLU CG C 36.520 0.200 1 888 . 95 GLU N N 119.310 0.200 1 889 . 96 MET H H 8.385 0.020 1 890 . 96 MET HA H 4.516 0.020 1 891 . 96 MET HB2 H 2.160 0.020 1 892 . 96 MET HB3 H 2.085 0.020 1 893 . 96 MET HG2 H 2.665 0.020 1 894 . 96 MET HG3 H 2.577 0.020 1 895 . 96 MET HE H 2.145 0.020 1 896 . 96 MET CA C 55.923 0.200 1 897 . 96 MET CB C 32.943 0.200 1 898 . 96 MET CG C 32.127 0.200 1 899 . 96 MET CE C 17.366 0.200 1 900 . 96 MET N N 120.727 0.200 1 901 . 97 ASN H H 8.533 0.020 1 902 . 97 ASN HA H 4.843 0.020 1 903 . 97 ASN HB2 H 2.863 0.020 2 904 . 97 ASN CA C 53.437 0.200 1 905 . 97 ASN CB C 39.061 0.200 1 906 . 97 ASN N N 119.666 0.200 1 907 . 98 SER H H 8.445 0.020 1 908 . 98 SER HA H 4.499 0.020 1 909 . 98 SER HB2 H 3.985 0.020 2 910 . 98 SER CA C 58.844 0.200 1 911 . 98 SER CB C 63.852 0.200 1 912 . 98 SER N N 116.422 0.200 1 913 . 99 GLY H H 8.575 0.020 1 914 . 99 GLY HA2 H 4.040 0.020 1 915 . 99 GLY HA3 H 4.040 0.020 1 916 . 99 GLY CA C 45.502 0.200 1 917 . 99 GLY N N 110.709 0.200 1 918 . 100 GLN H H 8.267 0.020 1 919 . 100 GLN HA H 4.395 0.020 1 920 . 100 GLN HB2 H 2.166 0.020 1 921 . 100 GLN HB3 H 2.040 0.020 1 922 . 100 GLN HG2 H 2.415 0.020 2 923 . 100 GLN CA C 55.752 0.200 1 924 . 100 GLN CB C 29.786 0.200 1 925 . 100 GLN CG C 33.993 0.200 1 926 . 100 GLN N N 119.913 0.200 1 927 . 101 LYS H H 8.532 0.020 1 928 . 101 LYS HA H 4.396 0.020 1 929 . 101 LYS HB2 H 1.909 0.020 1 930 . 101 LYS HB3 H 1.826 0.020 1 931 . 101 LYS HG2 H 1.523 0.020 1 932 . 101 LYS HG3 H 1.458 0.020 1 933 . 101 LYS HD2 H 1.743 0.020 2 934 . 101 LYS HE2 H 3.057 0.020 2 935 . 101 LYS CA C 56.402 0.200 1 936 . 101 LYS CB C 33.118 0.200 1 937 . 101 LYS CG C 24.743 0.200 1 938 . 101 LYS CD C 29.157 0.200 1 939 . 101 LYS CE C 42.241 0.200 1 940 . 101 LYS N N 122.860 0.200 1 941 . 102 ASN H H 8.649 0.020 1 942 . 102 ASN HA H 4.770 0.020 1 943 . 102 ASN HB2 H 2.867 0.020 2 944 . 102 ASN CA C 53.491 0.200 1 945 . 102 ASN CB C 39.088 0.200 1 946 . 102 ASN N N 120.532 0.200 1 947 . 103 GLU H H 8.561 0.020 1 948 . 103 GLU HA H 4.369 0.020 1 949 . 103 GLU HB2 H 2.143 0.020 1 950 . 103 GLU HB3 H 1.999 0.020 1 951 . 103 GLU HG2 H 2.328 0.020 2 952 . 103 GLU CA C 56.632 0.200 1 953 . 103 GLU CB C 30.629 0.200 1 954 . 103 GLU CG C 36.506 0.200 1 955 . 103 GLU N N 121.459 0.200 1 956 . 104 GLU H H 8.498 0.020 1 957 . 104 GLU HA H 4.365 0.020 1 958 . 104 GLU HB2 H 2.143 0.020 1 959 . 104 GLU HB3 H 1.995 0.020 1 960 . 104 GLU HG2 H 2.330 0.020 2 961 . 104 GLU CA C 56.534 0.200 1 962 . 104 GLU CB C 30.245 0.200 1 963 . 104 GLU CG C 36.367 0.200 1 964 . 104 GLU N N 122.685 0.200 1 965 . 105 LYS H H 8.054 0.020 1 966 . 105 LYS HA H 4.236 0.020 1 967 . 105 LYS HB2 H 1.899 0.020 1 968 . 105 LYS HB3 H 1.781 0.020 1 969 . 105 LYS HG2 H 1.456 0.020 2 970 . 105 LYS HD2 H 1.744 0.020 2 971 . 105 LYS HE2 H 3.060 0.020 2 972 . 105 LYS CA C 57.707 0.200 1 973 . 105 LYS CB C 33.884 0.200 1 974 . 105 LYS CG C 24.760 0.200 1 975 . 105 LYS CD C 29.226 0.200 1 976 . 105 LYS CE C 42.413 0.200 1 977 . 105 LYS N N 127.727 0.200 1 stop_ save_ save_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type 15N _T1_value_units s _Mol_system_component_name 'PAH2 domain' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 1 GLU N 0.7228 0.0067 2 3 ASP N 0.6198 0.0033 3 5 VAL N 0.6499 0.0062 4 6 GLU N 0.6455 0.0061 5 9 ASN N 0.6327 0.0149 6 10 ALA N 0.6730 0.0163 7 13 TYR N 0.6976 0.0173 8 15 ASN N 0.6813 0.0132 9 17 ILE N 0.7108 0.0226 10 19 THR N 0.7098 0.0143 11 20 ARG N 0.6990 0.0192 12 21 PHE N 0.7556 0.0368 13 22 LEU N 0.7331 0.0298 14 23 ASP N 0.6915 0.0209 15 24 HIS N 0.7672 0.0128 16 26 GLU N 0.7097 0.0393 17 27 ILE N 0.7146 0.0251 18 28 TYR N 0.7165 0.0964 19 29 ARG N 0.7278 0.0151 20 31 PHE N 0.7251 0.0169 21 34 ILE N 0.7280 0.0174 22 35 LEU N 0.7216 0.0239 23 36 HIS N 0.7238 0.0296 24 38 TYR N 0.7214 0.0209 25 40 LYS N 0.7199 0.0143 26 41 GLU N 0.6993 0.0142 27 42 GLN N 0.6693 0.0175 28 43 LEU N 0.6451 0.0149 29 44 HIS N 0.6842 0.0288 30 46 LYS N 0.5929 0.0131 31 47 GLY N 0.6237 0.0369 32 51 ARG N 0.6078 0.0208 33 52 GLY N 0.6246 0.0217 34 53 MET N 0.6948 0.0259 35 54 SER N 0.7027 0.0243 36 55 GLU N 0.6878 0.0131 37 56 GLU N 0.7368 0.0146 38 58 VAL N 0.7216 0.0126 39 59 PHE N 0.7007 0.0144 40 61 GLU N 0.7196 0.0136 41 63 ALA N 0.6959 0.0125 42 64 ASN N 0.7523 0.0239 43 65 LEU N 0.7438 0.0197 44 66 PHE N 0.7692 0.0276 45 67 ARG N 0.7510 0.0194 46 68 GLY N 0.6831 0.0579 47 69 GLN N 0.7353 0.0138 48 71 ASP N 0.6804 0.0108 49 72 LEU N 0.7009 0.0142 50 76 PHE N 0.7013 0.0361 51 78 GLN N 0.7531 0.0306 52 79 PHE N 0.7734 0.0796 53 84 LYS N 0.6648 0.0161 54 85 ARG N 0.7216 0.0685 55 86 SER N 0.6703 0.0427 56 87 LEU N 0.6508 0.0228 57 89 THR N 0.5981 0.0127 58 90 GLY N 0.6291 0.0370 59 91 ASN N 0.5863 0.0131 60 92 GLY N 0.6076 0.0093 61 94 ALA N 0.5899 0.0047 62 95 GLU N 0.6040 0.0034 63 97 ASN N 0.5972 0.0067 64 98 SER N 0.6085 0.0086 65 99 GLY N 0.5931 0.0050 66 100 GLN N 0.5974 0.0031 67 101 LYS N 0.6297 0.0031 68 103 GLU N 0.6807 0.0027 69 104 GLU N 0.7277 0.0022 70 105 LYS N 0.9847 0.0022 stop_ save_ save_heteronucl_NOE_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'PAH2 domain' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type {1H}-15N _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 1 GLU -0.487 0.014 3 ASP -0.046 0.008 5 VAL 0.313 0.016 6 GLU 0.457 0.017 9 ASN 0.632 0.034 10 ALA 0.680 0.041 13 TYR 0.774 0.040 15 ASN 0.797 0.035 17 ILE 0.798 0.052 19 THR 0.822 0.035 20 ARG 0.728 0.040 21 PHE 0.897 0.077 22 LEU 0.808 0.070 23 ASP 0.844 0.046 24 HIS 0.713 0.026 26 GLU 0.756 0.074 27 ILE 0.736 0.050 28 TYR 0.948 0.149 29 ARG 0.790 0.035 31 PHE 0.804 0.039 34 ILE 0.889 0.047 35 LEU 0.739 0.046 36 HIS 0.767 0.068 38 TYR 0.694 0.044 40 LYS 0.690 0.035 41 GLU 0.707 0.036 42 GLN 0.663 0.042 43 LEU 0.613 0.037 44 HIS 0.425 0.044 46 LYS 0.401 0.031 47 GLY 0.390 0.060 51 ARG 0.474 0.045 52 GLY 0.444 0.044 53 MET 0.472 0.051 54 SER 0.728 0.057 55 GLU 0.684 0.033 56 GLU 0.734 0.036 58 VAL 0.774 0.033 59 PHE 0.790 0.038 61 GLU 0.836 0.035 63 ALA 0.693 0.033 64 ASN 0.751 0.053 65 LEU 0.810 0.047 66 PHE 0.836 0.057 67 ARG 0.751 0.043 68 GLY 0.741 0.104 69 GLN 0.683 0.028 71 ASP 0.764 0.026 72 LEU 0.636 0.028 76 PHE 0.761 0.076 78 GLN 0.689 0.058 79 PHE 0.768 0.144 84 LYS 0.729 0.046 85 ARG 0.805 0.141 86 SER 0.704 0.082 87 LEU 0.581 0.051 89 THR 0.441 0.030 90 GLY 0.464 0.061 91 ASN 0.294 0.028 92 GLY 0.166 0.019 94 ALA 0.154 0.012 95 GLU 0.123 0.010 97 ASN 0.049 0.015 98 SER -0.013 0.017 99 GLY -0.068 0.011 100 GLN -0.047 0.008 101 LYS -0.284 0.008 103 GLU -0.468 0.007 104 GLU -0.707 0.007 105 LYS -1.042 0.007 stop_ save_