data_18759 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 15N, 1H, and CA Chemical Shift Assignments for C186P/A220P IkappaBalpha (67-287) ; _BMRB_accession_number 18759 _BMRB_flat_file_name bmr18759.str _Entry_type original _Submission_date 2012-10-02 _Accession_date 2012-10-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; The effects of consensus mutations, Y254L/T257A and C186P/A220P, on the structure and dynamics of the AR domain of IkappaBalpha were investigated by NMR. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cervantes Carla F. . 2 Handley Lindsey D. . 3 Komives Elizabeth A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 141 "13C chemical shifts" 113 "15N chemical shifts" 141 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-22 update BMRB 'update entry citation' 2013-02-07 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18756 'WT IkappaBalpha (67-287)' 18760 'Y254L/T257A IkappaBalpha (67-287)' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Long-Range Effects and Functional Consequences of Stabilizing Mutations in the Ankyrin Repeat Domain of IB.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23274114 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cervantes Carla F. . 2 Handley Lindsey D. . 3 Sue Shih-Che . . 4 Dyson 'H. Jane' . . 5 Komives Elizabeth A. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 425 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 902 _Page_last 913 _Year 2013 _Details . loop_ _Keyword 'ankyrin repeat' 'chemical shift difference' PEST proteasome relaxation stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CPAP IkappaBalpha' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CPAP IkappaBalpha' $CPAP_IkappaBalpha 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_CPAP_IkappaBalpha _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CPAP_IkappaBalpha _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Inhibitor of transcription factor NFkappaB' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 221 _Mol_residue_sequence ; KQQLTEDGDSFLHLAIIHEE KALTMEVIRQVKGDLAFLNF QNNLQQTPLHLAVITNQPEI AEALLGAGCDPELRDFRGNT PLHLACEQGCLASVGVLTQS CTTPHLHSILKATNYNGHTP LHLASIHGYLGIVELLVSLG ADVNAQEPCNGRTPLHLAVD LQNPDLVSLLLKCGADVNRV TYQGYSPYQLTWGRPSTRIQ QQLGQLTLENLQMLPESEDE E ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 67 LYS 2 68 GLN 3 69 GLN 4 70 LEU 5 71 THR 6 72 GLU 7 73 ASP 8 74 GLY 9 75 ASP 10 76 SER 11 77 PHE 12 78 LEU 13 79 HIS 14 80 LEU 15 81 ALA 16 82 ILE 17 83 ILE 18 84 HIS 19 85 GLU 20 86 GLU 21 87 LYS 22 88 ALA 23 89 LEU 24 90 THR 25 91 MET 26 92 GLU 27 93 VAL 28 94 ILE 29 95 ARG 30 96 GLN 31 97 VAL 32 98 LYS 33 99 GLY 34 100 ASP 35 101 LEU 36 102 ALA 37 103 PHE 38 104 LEU 39 105 ASN 40 106 PHE 41 107 GLN 42 108 ASN 43 109 ASN 44 110 LEU 45 111 GLN 46 112 GLN 47 113 THR 48 114 PRO 49 115 LEU 50 116 HIS 51 117 LEU 52 118 ALA 53 119 VAL 54 120 ILE 55 121 THR 56 122 ASN 57 123 GLN 58 124 PRO 59 125 GLU 60 126 ILE 61 127 ALA 62 128 GLU 63 129 ALA 64 130 LEU 65 131 LEU 66 132 GLY 67 133 ALA 68 134 GLY 69 135 CYS 70 136 ASP 71 137 PRO 72 138 GLU 73 139 LEU 74 140 ARG 75 141 ASP 76 142 PHE 77 143 ARG 78 144 GLY 79 145 ASN 80 146 THR 81 147 PRO 82 148 LEU 83 149 HIS 84 150 LEU 85 151 ALA 86 152 CYS 87 153 GLU 88 154 GLN 89 155 GLY 90 156 CYS 91 157 LEU 92 158 ALA 93 159 SER 94 160 VAL 95 161 GLY 96 162 VAL 97 163 LEU 98 164 THR 99 165 GLN 100 166 SER 101 167 CYS 102 168 THR 103 169 THR 104 170 PRO 105 171 HIS 106 172 LEU 107 173 HIS 108 174 SER 109 175 ILE 110 176 LEU 111 177 LYS 112 178 ALA 113 179 THR 114 180 ASN 115 181 TYR 116 182 ASN 117 183 GLY 118 184 HIS 119 185 THR 120 186 PRO 121 187 LEU 122 188 HIS 123 189 LEU 124 190 ALA 125 191 SER 126 192 ILE 127 193 HIS 128 194 GLY 129 195 TYR 130 196 LEU 131 197 GLY 132 198 ILE 133 199 VAL 134 200 GLU 135 201 LEU 136 202 LEU 137 203 VAL 138 204 SER 139 205 LEU 140 206 GLY 141 207 ALA 142 208 ASP 143 209 VAL 144 210 ASN 145 211 ALA 146 212 GLN 147 213 GLU 148 214 PRO 149 215 CYS 150 216 ASN 151 217 GLY 152 218 ARG 153 219 THR 154 220 PRO 155 221 LEU 156 222 HIS 157 223 LEU 158 224 ALA 159 225 VAL 160 226 ASP 161 227 LEU 162 228 GLN 163 229 ASN 164 230 PRO 165 231 ASP 166 232 LEU 167 233 VAL 168 234 SER 169 235 LEU 170 236 LEU 171 237 LEU 172 238 LYS 173 239 CYS 174 240 GLY 175 241 ALA 176 242 ASP 177 243 VAL 178 244 ASN 179 245 ARG 180 246 VAL 181 247 THR 182 248 TYR 183 249 GLN 184 250 GLY 185 251 TYR 186 252 SER 187 253 PRO 188 254 TYR 189 255 GLN 190 256 LEU 191 257 THR 192 258 TRP 193 259 GLY 194 260 ARG 195 261 PRO 196 262 SER 197 263 THR 198 264 ARG 199 265 ILE 200 266 GLN 201 267 GLN 202 268 GLN 203 269 LEU 204 270 GLY 205 271 GLN 206 272 LEU 207 273 THR 208 274 LEU 209 275 GLU 210 276 ASN 211 277 LEU 212 278 GLN 213 279 MET 214 280 LEU 215 281 PRO 216 282 GLU 217 283 SER 218 284 GLU 219 285 ASP 220 286 GLU 221 287 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 18756 WT_IkappaBalpha 100.00 221 99.10 99.10 3.91e-156 BMRB 18760 YLTA_IkappaBalpha 100.00 221 98.19 98.19 2.94e-154 PDB 1IKN "IkappabalphaNF-Kappab Complex" 100.00 236 99.10 99.10 2.79e-156 PDB 1NFI "I-Kappa-B-AlphaNF-Kappa-B Complex" 96.38 213 99.06 99.06 8.13e-150 DBJ BAE89638 "unnamed protein product [Macaca fascicularis]" 100.00 317 99.10 99.10 7.72e-155 DBJ BAG36213 "unnamed protein product [Homo sapiens]" 100.00 317 99.10 99.10 6.55e-155 DBJ BAI46793 "nuclear factor of kappa light polypeptide gene enhancer in B-cells inhibitor, alpha [synthetic construct]" 100.00 317 99.10 99.10 6.55e-155 EMBL CAB65556 "IkBa [Homo sapiens]" 100.00 317 99.10 99.10 6.55e-155 GB AAA16489 "MAD3 [Homo sapiens]" 100.00 317 99.10 99.10 6.55e-155 GB AAH02601 "Nuclear factor of kappa light polypeptide gene enhancer in B-cells inhibitor, alpha [Homo sapiens]" 100.00 317 99.10 99.10 6.55e-155 GB AAH04983 "Nuclear factor of kappa light polypeptide gene enhancer in B-cells inhibitor, alpha [Homo sapiens]" 100.00 317 99.10 99.10 6.55e-155 GB AAK51149 "NFKBIA [Homo sapiens]" 100.00 317 99.10 99.10 6.55e-155 GB AAP35754 "nuclear factor of kappa light polypeptide gene enhancer in B-cells inhibitor, alpha [Homo sapiens]" 100.00 317 99.10 99.10 6.55e-155 REF NP_001244679 "NF-kappa-B inhibitor alpha [Macaca mulatta]" 100.00 317 99.10 99.10 7.72e-155 REF NP_001271861 "uncharacterized protein LOC101867458 [Macaca fascicularis]" 100.00 317 99.10 99.10 7.72e-155 REF NP_065390 "NF-kappa-B inhibitor alpha [Homo sapiens]" 100.00 317 99.10 99.10 6.55e-155 REF XP_002753867 "PREDICTED: NF-kappa-B inhibitor alpha [Callithrix jacchus]" 100.00 310 98.19 99.10 1.05e-154 REF XP_002824720 "PREDICTED: NF-kappa-B inhibitor alpha [Pongo abelii]" 100.00 317 98.64 98.64 8.54e-154 SP P25963 "RecName: Full=NF-kappa-B inhibitor alpha; AltName: Full=I-kappa-B-alpha; Short=IkB-alpha; Short=IkappaBalpha; AltName: Full=Maj" 100.00 317 99.10 99.10 6.55e-155 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CPAP_IkappaBalpha 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 $CPAP_IkappaBalpha 'recombinant technology' . Escherichia coli BL21(DE3) pET11a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_CPAP_IkappaBalpha_3x-labelled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CPAP_IkappaBalpha 0.1 mM '[U-13C; U-15N; U-2H]' 2H-Tris 25 mM '[U-99% 2H]' 'sodium chloride' 50 mM 'natural abundance' EDTA 1 mM 'natural abundance' CHAPS 5 mM 'natural abundance' 'sodium azide' 2 mM 'natural abundance' DTT 2 mM 'natural abundance' D2O 10 % '[U-100% 2H]' 'protease inhibitor cocktail' 1 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'One Moon Scientific, Inc.' ; 839 Grant Ave. Westfield, NJ 07090 ; http://www.onemoonscientific.com/index.html stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' ; 31 Center Drive, MSC 2560 Bethesda, MD 20892-2560 ; http://spin.niddk.nih.gov/NMRPipe/ stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HN(CO)CA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $CPAP_IkappaBalpha_3x-labelled save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $CPAP_IkappaBalpha_3x-labelled save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $CPAP_IkappaBalpha_3x-labelled save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'These sample conditions were used for all NMR samples.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 . pH pressure 1 . atm temperature 273 . 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_CPAP_shift_list _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HN(CO)CA' '3D HNCA' '3D HNCO' stop_ loop_ _Sample_label $CPAP_IkappaBalpha_3x-labelled stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'CPAP IkappaBalpha' _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 69 3 GLN CA C 55.104 0.39 . 2 70 4 LEU H H 8.408 0.0059 . 3 70 4 LEU CA C 55.389 0.39 . 4 70 4 LEU N N 123.952 0.078 . 5 71 5 THR H H 8.127 0.0059 . 6 71 5 THR CA C 60.346 0.39 . 7 71 5 THR N N 109.634 0.078 . 8 72 6 GLU H H 9.448 0.0059 . 9 72 6 GLU CA C 58.206 0.39 . 10 72 6 GLU N N 121.527 0.078 . 11 73 7 ASP H H 7.791 0.0059 . 12 73 7 ASP CA C 53.817 0.39 . 13 73 7 ASP N N 115.669 0.078 . 14 74 8 GLY H H 8.391 0.0059 . 15 74 8 GLY CA C 45.526 0.39 . 16 74 8 GLY N N 110.639 0.078 . 17 75 9 ASP H H 7.215 0.0059 . 18 75 9 ASP CA C 55.35 0.39 . 19 75 9 ASP N N 115.526 0.078 . 20 76 10 SER H H 7.656 0.0059 . 21 76 10 SER CA C 57.351 0.39 . 22 76 10 SER N N 118.84 0.078 . 23 77 11 PHE H H 9.886 0.0059 . 24 77 11 PHE N N 120.057 0.078 . 25 80 14 LEU H H 8.15 0.0059 . 26 80 14 LEU CA C 57.112 0.39 . 27 80 14 LEU N N 114.719 0.078 . 28 81 15 ALA H H 8.361 0.0059 . 29 81 15 ALA CA C 55.235 0.39 . 30 81 15 ALA N N 122.392 0.078 . 31 82 16 ILE H H 7.465 0.0059 . 32 82 16 ILE CA C 65.099 0.39 . 33 82 16 ILE N N 115.847 0.078 . 34 83 17 ILE H H 8.721 0.0059 . 35 83 17 ILE CA C 65.349 0.39 . 36 83 17 ILE N N 123.269 0.078 . 37 84 18 HIS H H 8.001 0.0059 . 38 84 18 HIS CA C 56.858 0.39 . 39 84 18 HIS N N 114.959 0.078 . 40 85 19 GLU H H 8.279 0.0059 . 41 85 19 GLU CA C 57.491 0.39 . 42 85 19 GLU N N 116.854 0.078 . 43 86 20 GLU H H 8.215 0.0059 . 44 86 20 GLU CA C 53.981 0.39 . 45 86 20 GLU N N 119.465 0.078 . 46 87 21 LYS H H 8.06 0.0059 . 47 87 21 LYS CA C 60.923 0.39 . 48 87 21 LYS N N 126.609 0.078 . 49 88 22 ALA H H 8.614 0.0059 . 50 88 22 ALA CA C 54.091 0.39 . 51 88 22 ALA N N 121.112 0.078 . 52 89 23 LEU H H 8.487 0.0059 . 53 89 23 LEU N N 120.963 0.078 . 54 90 24 THR H H 8.526 0.0059 . 55 90 24 THR N N 115.749 0.078 . 56 91 25 MET H H 8.245 0.0059 . 57 91 25 MET N N 116.781 0.078 . 58 92 26 GLU H H 7.881 0.0059 . 59 92 26 GLU CA C 58.432 0.39 . 60 92 26 GLU N N 120.964 0.078 . 61 93 27 VAL H H 8.638 0.0059 . 62 93 27 VAL CA C 67.012 0.39 . 63 93 27 VAL N N 120.121 0.078 . 64 94 28 ILE H H 8.346 0.0059 . 65 94 28 ILE CA C 66.363 0.39 . 66 94 28 ILE N N 117.105 0.078 . 67 95 29 ARG H H 7.787 0.0059 . 68 95 29 ARG CA C 59.425 0.39 . 69 95 29 ARG N N 117.124 0.078 . 70 96 30 GLN H H 8.111 0.0059 . 71 96 30 GLN CA C 57.554 0.39 . 72 96 30 GLN N N 115.966 0.078 . 73 97 31 VAL H H 8.018 0.0059 . 74 97 31 VAL CA C 61.069 0.39 . 75 97 31 VAL N N 112.16 0.078 . 76 98 32 LYS H H 7.328 0.0059 . 77 98 32 LYS CA C 58.053 0.39 . 78 98 32 LYS N N 120.205 0.078 . 79 99 33 GLY H H 8.906 0.0059 . 80 99 33 GLY CA C 45.139 0.39 . 81 99 33 GLY N N 110.53 0.078 . 82 100 34 ASP H H 8.369 0.0059 . 83 100 34 ASP CA C 52.614 0.39 . 84 100 34 ASP N N 121.345 0.078 . 85 101 35 LEU H H 8.328 0.0059 . 86 101 35 LEU CA C 57.386 0.39 . 87 101 35 LEU N N 124.928 0.078 . 88 102 36 ALA H H 8.387 0.0059 . 89 102 36 ALA CA C 54.458 0.39 . 90 102 36 ALA N N 120.357 0.078 . 91 103 37 PHE H H 7.693 0.0059 . 92 103 37 PHE CA C 60.222 0.39 . 93 103 37 PHE N N 116.468 0.078 . 94 104 38 LEU H H 8.226 0.0059 . 95 104 38 LEU CA C 57.307 0.39 . 96 104 38 LEU N N 117.444 0.078 . 97 105 39 ASN H H 7.881 0.0059 . 98 105 39 ASN CA C 51.744 0.39 . 99 105 39 ASN N N 111.243 0.078 . 100 106 40 PHE H H 7.116 0.0059 . 101 106 40 PHE CA C 60.416 0.39 . 102 106 40 PHE N N 122.588 0.078 . 103 107 41 GLN H H 7.463 0.0059 . 104 107 41 GLN CA C 53.877 0.39 . 105 107 41 GLN N N 124.782 0.078 . 106 108 42 ASN H H 7.532 0.0059 . 107 108 42 ASN CA C 51.159 0.39 . 108 108 42 ASN N N 119.623 0.078 . 109 109 43 ASN H H 8.145 0.0059 . 110 109 43 ASN CA C 55.381 0.39 . 111 109 43 ASN N N 115.944 0.078 . 112 110 44 LEU H H 7.495 0.0059 . 113 110 44 LEU CA C 54.805 0.39 . 114 110 44 LEU N N 121.716 0.078 . 115 111 45 GLN H H 8.576 0.0059 . 116 111 45 GLN CA C 57.335 0.39 . 117 111 45 GLN N N 113.203 0.078 . 118 112 46 GLN H H 8.35 0.0059 . 119 112 46 GLN CA C 54.95 0.39 . 120 112 46 GLN N N 115.934 0.078 . 121 113 47 THR H H 10.017 0.0059 . 122 113 47 THR CA C 60.195 0.39 . 123 113 47 THR N N 121.2 0.078 . 124 114 48 PRO CA C 65.828 0.39 . 125 115 49 LEU H H 8.637 0.0059 . 126 115 49 LEU CA C 57.61 0.39 . 127 115 49 LEU N N 117.912 0.078 . 128 116 50 HIS CA C 63.852 0.39 . 129 117 51 LEU H H 7.747 0.0059 . 130 117 51 LEU CA C 57.07 0.39 . 131 117 51 LEU N N 115.842 0.078 . 132 118 52 ALA H H 8.993 0.0059 . 133 118 52 ALA CA C 55.069 0.39 . 134 118 52 ALA N N 125.06 0.078 . 135 119 53 VAL H H 7.48 0.0059 . 136 119 53 VAL CA C 65.656 0.39 . 137 119 53 VAL N N 115.798 0.078 . 138 121 55 THR H H 7.606 0.0059 . 139 121 55 THR CA C 61.346 0.39 . 140 121 55 THR N N 104.602 0.078 . 141 122 56 ASN H H 7.918 0.0059 . 142 122 56 ASN CA C 53.608 0.39 . 143 122 56 ASN N N 117.468 0.078 . 144 123 57 GLN H H 8.346 0.0059 . 145 123 57 GLN N N 114.32 0.078 . 146 124 58 PRO CA C 64.524 0.39 . 147 125 59 GLU H H 9.597 0.0059 . 148 125 59 GLU N N 119.265 0.078 . 149 126 60 ILE CA C 62.403 0.39 . 150 127 61 ALA H H 7.609 0.0059 . 151 127 61 ALA CA C 55.196 0.39 . 152 127 61 ALA N N 122.251 0.078 . 153 128 62 GLU H H 8.45 0.0059 . 154 128 62 GLU CA C 59.831 0.39 . 155 128 62 GLU N N 117.075 0.078 . 156 129 63 ALA H H 7.45 0.0059 . 157 129 63 ALA CA C 54.403 0.39 . 158 129 63 ALA N N 122.094 0.078 . 159 130 64 LEU H H 8.524 0.0059 . 160 130 64 LEU N N 120.058 0.078 . 161 131 65 LEU H H 8.365 0.0059 . 162 131 65 LEU CA C 57.835 0.39 . 163 131 65 LEU N N 120.834 0.078 . 164 132 66 GLY H H 8.611 0.0059 . 165 132 66 GLY CA C 46.358 0.39 . 166 132 66 GLY N N 109.193 0.078 . 167 133 67 ALA H H 7.604 0.0059 . 168 133 67 ALA CA C 51.805 0.39 . 169 133 67 ALA N N 121.131 0.078 . 170 134 68 GLY H H 7.644 0.0059 . 171 134 68 GLY CA C 44.33 0.39 . 172 134 68 GLY N N 102.284 0.078 . 173 135 69 CYS H H 7.817 0.0059 . 174 135 69 CYS CA C 59.831 0.39 . 175 135 69 CYS N N 117.557 0.078 . 176 136 70 ASP H H 8.951 0.0059 . 177 136 70 ASP CA C 50.785 0.39 . 178 136 70 ASP N N 122.064 0.078 . 179 137 71 PRO CA C 63.103 0.39 . 180 138 72 GLU H H 8.899 0.0059 . 181 138 72 GLU CA C 56.329 0.39 . 182 138 72 GLU N N 118.424 0.078 . 183 139 73 LEU H H 6.443 0.0059 . 184 139 73 LEU CA C 55.724 0.39 . 185 139 73 LEU N N 118.463 0.078 . 186 140 74 ARG H H 8.534 0.0059 . 187 140 74 ARG CA C 53.046 0.39 . 188 140 74 ARG N N 117.582 0.078 . 189 141 75 ASP H H 7.767 0.0059 . 190 141 75 ASP CA C 52.366 0.39 . 191 141 75 ASP N N 119.04 0.078 . 192 142 76 PHE H H 7.808 0.0059 . 193 142 76 PHE CA C 59.132 0.39 . 194 142 76 PHE N N 115.602 0.078 . 195 143 77 ARG H H 7.835 0.0059 . 196 143 77 ARG CA C 55.125 0.39 . 197 143 77 ARG N N 120.722 0.078 . 198 144 78 GLY H H 8.277 0.0059 . 199 144 78 GLY CA C 44.972 0.39 . 200 144 78 GLY N N 112.111 0.078 . 201 145 79 ASN H H 8.594 0.0059 . 202 145 79 ASN CA C 53.495 0.39 . 203 145 79 ASN N N 119.015 0.078 . 204 146 80 THR H H 9.091 0.0059 . 205 146 80 THR CA C 61.482 0.39 . 206 146 80 THR N N 119.332 0.078 . 207 148 82 LEU H H 8.442 0.0059 . 208 148 82 LEU N N 123.175 0.078 . 209 149 83 HIS H H 8.156 0.0059 . 210 149 83 HIS N N 120.945 0.078 . 211 150 84 LEU H H 7.49 0.0059 . 212 150 84 LEU CA C 57.325 0.39 . 213 150 84 LEU N N 114.409 0.078 . 214 151 85 ALA H H 8.149 0.0059 . 215 151 85 ALA CA C 56.148 0.39 . 216 151 85 ALA N N 120.765 0.078 . 217 152 86 CYS H H 7.791 0.0059 . 218 152 86 CYS CA C 64.194 0.39 . 219 152 86 CYS N N 114.287 0.078 . 220 153 87 GLU H H 8.168 0.0059 . 221 153 87 GLU CA C 58.129 0.39 . 222 153 87 GLU N N 117.168 0.078 . 223 154 88 GLN H H 8.002 0.0059 . 224 154 88 GLN CA C 55.931 0.39 . 225 154 88 GLN N N 115.285 0.078 . 226 155 89 GLY H H 7.251 0.0059 . 227 155 89 GLY CA C 44.448 0.39 . 228 155 89 GLY N N 108.335 0.078 . 229 156 90 CYS CA C 57.858 0.39 . 230 157 91 LEU H H 8.388 0.0059 . 231 157 91 LEU CA C 58.384 0.39 . 232 157 91 LEU N N 131.178 0.078 . 233 158 92 ALA H H 8.919 0.0059 . 234 158 92 ALA N N 122.042 0.078 . 235 160 94 VAL H H 6.9 0.0059 . 236 160 94 VAL CA C 67.534 0.39 . 237 160 94 VAL N N 112.728 0.078 . 238 161 95 GLY H H 8.558 0.0059 . 239 161 95 GLY CA C 47.082 0.39 . 240 161 95 GLY N N 107.627 0.078 . 241 162 96 VAL H H 7.822 0.0059 . 242 162 96 VAL CA C 65.831 0.39 . 243 162 96 VAL N N 119.958 0.078 . 244 163 97 LEU H H 8.177 0.0059 . 245 163 97 LEU CA C 56.881 0.39 . 246 163 97 LEU N N 117.199 0.078 . 247 164 98 THR H H 7.603 0.0059 . 248 164 98 THR CA C 62.6 0.39 . 249 164 98 THR N N 103.922 0.078 . 250 165 99 GLN H H 8.068 0.0059 . 251 165 99 GLN CA C 56.951 0.39 . 252 165 99 GLN N N 119.811 0.078 . 253 166 100 SER H H 8.117 0.0059 . 254 166 100 SER CA C 59.18 0.39 . 255 166 100 SER N N 112.908 0.078 . 256 167 101 CYS H H 7.26 0.0059 . 257 167 101 CYS N N 116.763 0.078 . 258 169 103 THR H H 9.015 0.0059 . 259 169 103 THR CA C 67.9 0.39 . 260 169 103 THR N N 117.904 0.078 . 261 171 105 HIS H H 7.283 0.0059 . 262 171 105 HIS N N 115.817 0.078 . 263 172 106 LEU H H 8.568 0.0059 . 264 172 106 LEU N N 121.744 0.078 . 265 173 107 HIS H H 8.199 0.0059 . 266 173 107 HIS N N 115.226 0.078 . 267 174 108 SER H H 7.718 0.0059 . 268 174 108 SER N N 112.277 0.078 . 269 175 109 ILE H H 8.902 0.0059 . 270 175 109 ILE N N 122.395 0.078 . 271 177 111 LYS H H 7.315 0.0059 . 272 177 111 LYS CA C 55.058 0.39 . 273 177 111 LYS N N 114.718 0.078 . 274 179 113 THR H H 9.095 0.0059 . 275 179 113 THR N N 114.601 0.078 . 276 180 114 ASN H H 8.192 0.0059 . 277 180 114 ASN N N 121.919 0.078 . 278 181 115 TYR H H 7.868 0.0059 . 279 181 115 TYR N N 116.534 0.078 . 280 182 116 ASN H H 7.581 0.0059 . 281 182 116 ASN CA C 52.484 0.39 . 282 182 116 ASN N N 116.677 0.078 . 283 183 117 GLY H H 8.2 0.0059 . 284 183 117 GLY CA C 44.857 0.39 . 285 183 117 GLY N N 106.459 0.078 . 286 187 121 LEU H H 8.353 0.0059 . 287 187 121 LEU N N 121.307 0.078 . 288 189 123 LEU H H 8.092 0.0059 . 289 189 123 LEU N N 116.37 0.078 . 290 190 124 ALA H H 8.342 0.0059 . 291 190 124 ALA N N 118.661 0.078 . 292 193 127 HIS H H 7.939 0.0059 . 293 193 127 HIS CA C 57.001 0.39 . 294 193 127 HIS N N 118.56 0.078 . 295 194 128 GLY H H 7.54 0.0059 . 296 194 128 GLY CA C 45.943 0.39 . 297 194 128 GLY N N 107.814 0.078 . 298 195 129 TYR H H 8.101 0.0059 . 299 195 129 TYR N N 119.88 0.078 . 300 196 130 LEU H H 8.238 0.0059 . 301 196 130 LEU N N 124.539 0.078 . 302 197 131 GLY H H 8.818 0.0059 . 303 197 131 GLY N N 106.976 0.078 . 304 198 132 ILE H H 7.408 0.0059 . 305 198 132 ILE CA C 65.288 0.39 . 306 198 132 ILE N N 121.856 0.078 . 307 199 133 VAL H H 8.158 0.0059 . 308 199 133 VAL CA C 67.475 0.39 . 309 199 133 VAL N N 120.105 0.078 . 310 200 134 GLU H H 8.02 0.0059 . 311 200 134 GLU CA C 59.687 0.39 . 312 200 134 GLU N N 115.94 0.078 . 313 201 135 LEU H H 7.636 0.0059 . 314 201 135 LEU CA C 57.557 0.39 . 315 201 135 LEU N N 120.135 0.078 . 316 202 136 LEU H H 8.862 0.0059 . 317 202 136 LEU N N 117.76 0.078 . 318 204 138 SER H H 8.239 0.0059 . 319 204 138 SER N N 119.401 0.078 . 320 205 139 LEU H H 7.587 0.0059 . 321 205 139 LEU CA C 54.662 0.39 . 322 205 139 LEU N N 120.238 0.078 . 323 206 140 GLY H H 7.83 0.0059 . 324 206 140 GLY CA C 44.356 0.39 . 325 206 140 GLY N N 103.826 0.078 . 326 207 141 ALA H H 8.353 0.0059 . 327 207 141 ALA CA C 52.76 0.39 . 328 207 141 ALA N N 124.376 0.078 . 329 208 142 ASP H H 8.474 0.0059 . 330 208 142 ASP N N 120.207 0.078 . 331 209 143 VAL H H 8.7 0.0059 . 332 209 143 VAL N N 129.133 0.078 . 333 210 144 ASN H H 8.725 0.0059 . 334 210 144 ASN N N 119.122 0.078 . 335 211 145 ALA H H 7.027 0.0059 . 336 211 145 ALA N N 120.286 0.078 . 337 231 165 ASP H H 7.983 0.0059 . 338 231 165 ASP N N 119.255 0.078 . 339 232 166 LEU H H 7.454 0.0059 . 340 232 166 LEU N N 122.333 0.078 . 341 234 168 SER H H 8.069 0.0059 . 342 234 168 SER CA C 61.891 0.39 . 343 234 168 SER N N 111.465 0.078 . 344 235 169 LEU H H 7.772 0.0059 . 345 235 169 LEU CA C 57.442 0.39 . 346 235 169 LEU N N 121.989 0.078 . 347 238 172 LYS H H 8.07 0.0059 . 348 238 172 LYS N N 123.271 0.078 . 349 239 173 CYS H H 8.184 0.0059 . 350 239 173 CYS N N 112.77 0.078 . 351 240 174 GLY H H 7.707 0.0059 . 352 240 174 GLY CA C 45.066 0.39 . 353 240 174 GLY N N 105.3 0.078 . 354 241 175 ALA H H 8.24 0.0059 . 355 241 175 ALA CA C 52.725 0.39 . 356 241 175 ALA N N 122.267 0.078 . 357 250 184 GLY H H 7.959 0.0059 . 358 250 184 GLY N N 106.523 0.078 . 359 270 204 GLY H H 8.448 0.0059 . 360 270 204 GLY CA C 45.021 0.39 . 361 270 204 GLY N N 108.933 0.078 . 362 276 210 ASN H H 8.374 0.0059 . 363 276 210 ASN CA C 53.273 0.39 . 364 276 210 ASN N N 118.497 0.078 . 365 277 211 LEU H H 8.193 0.0059 . 366 277 211 LEU CA C 55.34 0.39 . 367 277 211 LEU N N 121.882 0.078 . 368 278 212 GLN H H 8.304 0.0059 . 369 278 212 GLN CA C 55.579 0.39 . 370 278 212 GLN N N 119.769 0.078 . 371 279 213 MET H H 8.28 0.0059 . 372 279 213 MET CA C 55.154 0.39 . 373 279 213 MET N N 120.928 0.078 . 374 280 214 LEU H H 8.368 0.0059 . 375 280 214 LEU CA C 52.625 0.39 . 376 280 214 LEU N N 124.944 0.078 . 377 281 215 PRO CA C 62.861 0.39 . 378 282 216 GLU H H 8.643 0.0059 . 379 282 216 GLU CA C 56.358 0.39 . 380 282 216 GLU N N 121.138 0.078 . 381 283 217 SER H H 8.442 0.0059 . 382 283 217 SER CA C 57.885 0.39 . 383 283 217 SER N N 116.677 0.078 . 384 284 218 GLU H H 8.647 0.0059 . 385 284 218 GLU CA C 56.126 0.39 . 386 284 218 GLU N N 122.83 0.078 . 387 285 219 ASP H H 8.437 0.0059 . 388 285 219 ASP CA C 54.207 0.39 . 389 285 219 ASP N N 121.226 0.078 . 390 286 220 GLU H H 8.412 0.0059 . 391 286 220 GLU CA C 55.957 0.39 . 392 286 220 GLU N N 121.442 0.078 . 393 287 221 GLU H H 8.16 0.0059 . 394 287 221 GLU CA C 57.951 0.39 . 395 287 221 GLU N N 127.175 0.078 . stop_ save_