data_16363 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the Nuclear coactivator binding domain of CBP ; _BMRB_accession_number 16363 _BMRB_flat_file_name bmr16363.str _Entry_type original _Submission_date 2009-06-24 _Accession_date 2009-06-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Structure of the ligand free state of the nuclear coactivator binding domaing of CBP.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kjaergaard Magnus . . 2 Teilum Kaare . . 3 Poulsen Flemming M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 306 "13C chemical shifts" 236 "15N chemical shifts" 49 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-08-16 original author . stop_ _Original_release_date 2010-08-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Conformational selection in the molten globule state of the nuclear coactivator binding domain of CBP' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20616042 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kjaergaard Magnus . . 2 Teilum Kaare . . 3 Poulsen Flemming . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U S A.' _Journal_volume 107 _Journal_issue 28 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12535 _Page_last 12540 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CBP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CBP $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CBP _Molecular_mass 6568.623 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 59 _Mol_residue_sequence ; PNRSISPSALQDLLRTLKSP SSPQQQQQVLNILKSNPQLM AAFIKQRTAKYVANQPGMQ ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 ASN 3 ARG 4 SER 5 ILE 6 SER 7 PRO 8 SER 9 ALA 10 LEU 11 GLN 12 ASP 13 LEU 14 LEU 15 ARG 16 THR 17 LEU 18 LYS 19 SER 20 PRO 21 SER 22 SER 23 PRO 24 GLN 25 GLN 26 GLN 27 GLN 28 GLN 29 VAL 30 LEU 31 ASN 32 ILE 33 LEU 34 LYS 35 SER 36 ASN 37 PRO 38 GLN 39 LEU 40 MET 41 ALA 42 ALA 43 PHE 44 ILE 45 LYS 46 GLN 47 ARG 48 THR 49 ALA 50 LYS 51 TYR 52 VAL 53 ALA 54 ASN 55 GLN 56 PRO 57 GLY 58 MET 59 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 15398 CBP 100.00 59 100.00 100.00 1.67e-31 BMRB 17073 CBP 100.00 59 100.00 100.00 1.67e-31 PDB 1JJS "Nmr Structure Of Ibid, A Domain Of CbpP300" 77.97 50 100.00 100.00 4.01e-14 PDB 1KBH "Mutual Synergistic Folding In The Interaction Between Nuclear Receptor Coactivators Cbp And Actr" 98.31 59 100.00 100.00 1.10e-30 PDB 1ZOQ "Irf3-Cbp Complex" 79.66 47 100.00 100.00 1.36e-14 PDB 2C52 "Structural Diversity In Cbp P160 Complexes" 100.00 59 100.00 100.00 1.67e-31 PDB 2KKJ "Solution Structure Of The Nuclear Coactivator Binding Domain Of Cbp" 100.00 59 100.00 100.00 1.67e-31 PDB 2L14 "Structure Of Cbp Nuclear Coactivator Binding Domain In Complex With P53 Tad" 100.00 59 100.00 100.00 1.67e-31 DBJ BAE06125 "CREBBP variant protein [Homo sapiens]" 100.00 2472 98.31 98.31 1.18e-26 DBJ BAI45616 "CREB binding protein [synthetic construct]" 100.00 2442 98.31 98.31 1.26e-26 GB AAB28651 "CREB-binding protein [Mus sp.]" 100.00 2441 100.00 100.00 8.50e-28 GB AAC17736 "CBP [Homo sapiens]" 100.00 923 98.31 98.31 7.76e-27 GB AAC51331 "CREB-binding protein [Homo sapiens]" 100.00 2442 98.31 98.31 1.26e-26 GB AAC51340 "CREB-binding protein [Homo sapiens]" 100.00 932 98.31 98.31 8.74e-27 GB AAC51770 "CREB-binding protein [Homo sapiens]" 100.00 2442 98.31 98.31 1.26e-26 PRF 1923401A "protein CBP" 100.00 2441 100.00 100.00 8.74e-28 REF NP_001020603 "CREB-binding protein [Mus musculus]" 100.00 2441 98.31 98.31 1.21e-26 REF NP_001073315 "CREB-binding protein isoform b [Homo sapiens]" 100.00 2404 98.31 98.31 1.18e-26 REF NP_001247644 "CREB-binding protein [Macaca mulatta]" 100.00 2442 98.31 98.31 1.30e-26 REF NP_004371 "CREB-binding protein isoform a [Homo sapiens]" 100.00 2442 98.31 98.31 1.26e-26 REF NP_596872 "CREB-binding protein [Rattus norvegicus]" 100.00 2444 98.31 98.31 1.17e-26 SP P45481 "RecName: Full=CREB-binding protein" 100.00 2441 98.31 98.31 1.28e-26 SP Q6JHU9 "RecName: Full=CREB-binding protein" 100.00 2442 98.31 98.31 1.09e-26 SP Q92793 "RecName: Full=CREB-binding protein" 100.00 2442 98.31 98.31 1.26e-26 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 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 _Details $entity 'recombinant technology' . Escherichia coli . pET22b 'Coexpressed with ACTR' 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 D2O 10 % 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' $entity 2 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6.5 . pH pressure 1 . atm temperature 304 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D HCCH-TOCSY' 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 CBP _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 4 4 SER HA H 4.485 . 1 2 4 4 SER HB2 H 3.855 . 2 3 4 4 SER HB3 H 3.855 . 2 4 4 4 SER C C 174.079 . 1 5 4 4 SER CA C 58.354 . 1 6 4 4 SER CB C 63.978 . 1 7 5 5 ILE H H 8.145 . 1 8 5 5 ILE HA H 4.208 . 1 9 5 5 ILE HB H 1.797 . 1 10 5 5 ILE HD1 H 0.790 . . 11 5 5 ILE HG12 H 1.107 . 2 12 5 5 ILE HG13 H 1.455 . 2 13 5 5 ILE HG2 H 0.859 . . 14 5 5 ILE C C 175.563 . 1 15 5 5 ILE CA C 60.646 . 1 16 5 5 ILE CB C 39.181 . 1 17 5 5 ILE CD1 C 13.096 . 1 18 5 5 ILE CG1 C 27.290 . 1 19 5 5 ILE CG2 C 17.743 . 1 20 5 5 ILE N N 122.241 . 1 21 6 6 SER H H 8.424 . 1 22 6 6 SER HB2 H 4.024 . 2 23 6 6 SER HB3 H 4.029 . 2 24 6 6 SER CA C 56.279 . 1 25 6 6 SER CB C 63.434 . 1 26 6 6 SER N N 122.242 . 1 27 7 7 PRO HA H 4.371 . 1 28 7 7 PRO HB2 H 2.002 . 2 29 7 7 PRO HB3 H 2.372 . 2 30 7 7 PRO HD2 H 3.587 . 2 31 7 7 PRO HD3 H 3.822 . 2 32 7 7 PRO HG2 H 2.047 . 2 33 7 7 PRO HG3 H 2.047 . 2 34 7 7 PRO C C 178.231 . 1 35 7 7 PRO CA C 64.648 . 1 36 7 7 PRO CB C 32.267 . 1 37 7 7 PRO CD C 50.691 . 1 38 7 7 PRO CG C 27.486 . 1 39 8 8 SER H H 8.203 . 1 40 8 8 SER HA H 4.337 . 1 41 8 8 SER HB2 H 3.861 . 2 42 8 8 SER HB3 H 3.971 . 2 43 8 8 SER C C 175.403 . 1 44 8 8 SER CA C 59.811 . 1 45 8 8 SER CB C 63.209 . 1 46 8 8 SER N N 114.190 . 1 47 9 9 ALA H H 8.033 . 1 48 9 9 ALA HA H 4.267 . 1 49 9 9 ALA HB H 1.448 . . 50 9 9 ALA C C 179.553 . 1 51 9 9 ALA CA C 54.680 . 1 52 9 9 ALA CB C 18.772 . 1 53 9 9 ALA N N 125.871 . 1 54 10 10 LEU H H 8.076 . 1 55 10 10 LEU HA H 4.037 . 1 56 10 10 LEU HB2 H 1.565 . 2 57 10 10 LEU HB3 H 1.769 . 2 58 10 10 LEU HD1 H 0.908 . . 59 10 10 LEU HD2 H 0.908 . . 60 10 10 LEU HG H 1.592 . 1 61 10 10 LEU C C 178.210 . 1 62 10 10 LEU CA C 57.900 . 1 63 10 10 LEU CB C 41.543 . 1 64 10 10 LEU CD1 C 25.172 . 2 65 10 10 LEU CD2 C 23.881 . 2 66 10 10 LEU CG C 26.956 . 1 67 10 10 LEU N N 118.686 . 1 68 11 11 GLN H H 7.976 . 1 69 11 11 GLN HA H 3.951 . 1 70 11 11 GLN HB2 H 2.140 . 2 71 11 11 GLN HB3 H 2.147 . 2 72 11 11 GLN HG2 H 2.422 . 2 73 11 11 GLN HG3 H 2.422 . 2 74 11 11 GLN C C 178.566 . 1 75 11 11 GLN CA C 59.113 . 1 76 11 11 GLN CB C 28.186 . 1 77 11 11 GLN CG C 33.906 . 1 78 11 11 GLN N N 117.449 . 1 79 12 12 ASP H H 8.092 . 1 80 12 12 ASP HA H 4.419 . 1 81 12 12 ASP HB2 H 2.650 . 2 82 12 12 ASP HB3 H 2.790 . 2 83 12 12 ASP C C 178.862 . 1 84 12 12 ASP CA C 57.299 . 1 85 12 12 ASP CB C 40.554 . 1 86 12 12 ASP N N 120.115 . 1 87 13 13 LEU H H 8.172 . 1 88 13 13 LEU HA H 4.031 . 1 89 13 13 LEU HB2 H 1.739 . 2 90 13 13 LEU HB3 H 1.934 . 2 91 13 13 LEU HD1 H 0.847 . . 92 13 13 LEU HD2 H 0.847 . . 93 13 13 LEU HG H 1.628 . 1 94 13 13 LEU C C 178.572 . 1 95 13 13 LEU CA C 58.291 . 1 96 13 13 LEU CB C 41.737 . 1 97 13 13 LEU CD1 C 24.527 . 2 98 13 13 LEU CD2 C 25.509 . 2 99 13 13 LEU CG C 27.072 . 1 100 13 13 LEU N N 122.592 . 1 101 14 14 LEU H H 8.406 . 1 102 14 14 LEU HA H 3.962 . 1 103 14 14 LEU HB2 H 1.519 . 2 104 14 14 LEU HB3 H 1.848 . 2 105 14 14 LEU HD1 H 0.845 . . 106 14 14 LEU HD2 H 0.845 . . 107 14 14 LEU HG H 1.828 . 1 108 14 14 LEU C C 179.281 . 1 109 14 14 LEU CA C 58.131 . 1 110 14 14 LEU CB C 41.202 . 1 111 14 14 LEU CD1 C 25.240 . 2 112 14 14 LEU CD2 C 22.884 . 2 113 14 14 LEU CG C 26.674 . 1 114 14 14 LEU N N 118.564 . 1 115 15 15 ARG H H 8.020 . 1 116 15 15 ARG HA H 4.025 . 1 117 15 15 ARG HB2 H 1.963 . 2 118 15 15 ARG HB3 H 1.964 . 2 119 15 15 ARG HD2 H 3.229 . 2 120 15 15 ARG HD3 H 3.230 . 2 121 15 15 ARG HG2 H 1.616 . 2 122 15 15 ARG HG3 H 1.766 . 2 123 15 15 ARG C C 178.998 . 1 124 15 15 ARG CA C 59.369 . 1 125 15 15 ARG CB C 30.210 . 1 126 15 15 ARG CD C 43.130 . 1 127 15 15 ARG CG C 27.505 . 1 128 15 15 ARG N N 118.339 . 1 129 16 16 THR H H 7.899 . 1 130 16 16 THR HA H 4.038 . 1 131 16 16 THR HB H 4.304 . 1 132 16 16 THR HG2 H 1.264 . . 133 16 16 THR C C 176.202 . 1 134 16 16 THR CA C 65.839 . 1 135 16 16 THR CB C 68.909 . 1 136 16 16 THR CG2 C 22.438 . 1 137 16 16 THR N N 115.392 . 1 138 17 17 LEU H H 8.071 . 1 139 17 17 LEU HA H 4.087 . 1 140 17 17 LEU HB2 H 1.591 . 2 141 17 17 LEU HB3 H 1.834 . 2 142 17 17 LEU HD1 H 0.825 . . 143 17 17 LEU HD2 H 0.825 . . 144 17 17 LEU HG H 1.817 . 1 145 17 17 LEU C C 177.172 . 1 146 17 17 LEU CA C 56.711 . 1 147 17 17 LEU CB C 41.983 . 1 148 17 17 LEU CD1 C 23.529 . 2 149 17 17 LEU CD2 C 25.773 . 2 150 17 17 LEU CG C 26.707 . 1 151 17 17 LEU N N 121.323 . 1 152 18 18 LYS H H 7.575 . 1 153 18 18 LYS HA H 4.262 . 1 154 18 18 LYS HB2 H 1.851 . 2 155 18 18 LYS HB3 H 1.947 . 2 156 18 18 LYS HD2 H 1.653 . 2 157 18 18 LYS HD3 H 1.656 . 2 158 18 18 LYS HE2 H 2.948 . 2 159 18 18 LYS HE3 H 2.949 . 2 160 18 18 LYS HG2 H 1.450 . 2 161 18 18 LYS HG3 H 1.574 . 2 162 18 18 LYS C C 176.743 . 1 163 18 18 LYS CA C 56.837 . 1 164 18 18 LYS CB C 33.087 . 1 165 18 18 LYS CD C 29.329 . 1 166 18 18 LYS CE C 41.931 . 1 167 18 18 LYS CG C 25.160 . 1 168 18 18 LYS N N 117.460 . 1 169 19 19 SER H H 7.644 . 1 170 19 19 SER HA H 3.926 . 1 171 19 19 SER CA C 57.069 . 1 172 19 19 SER CB C 63.212 . 1 173 19 19 SER N N 116.345 . 1 174 20 20 PRO HA H 4.456 . 1 175 20 20 PRO HB2 H 1.894 . 2 176 20 20 PRO HB3 H 2.302 . 2 177 20 20 PRO HG2 H 1.929 . 2 178 20 20 PRO HG3 H 2.064 . 2 179 20 20 PRO C C 176.918 . 1 180 20 20 PRO CA C 63.393 . 1 181 20 20 PRO CB C 32.046 . 1 182 20 20 PRO CG C 27.667 . 1 183 21 21 SER H H 8.434 . 1 184 21 21 SER HA H 4.401 . 1 185 21 21 SER HB2 H 3.861 . 2 186 21 21 SER HB3 H 3.881 . 2 187 21 21 SER CA C 58.926 . 1 188 21 21 SER CB C 63.809 . 1 189 21 21 SER N N 116.335 . 1 190 23 23 PRO HA H 4.387 . 1 191 23 23 PRO HB2 H 1.956 . 2 192 23 23 PRO HB3 H 2.454 . 2 193 23 23 PRO HG2 H 1.653 . 2 194 23 23 PRO HG3 H 1.653 . 2 195 23 23 PRO C C 178.939 . 1 196 23 23 PRO CA C 65.418 . 1 197 23 23 PRO CB C 31.886 . 1 198 23 23 PRO CG C 27.919 . 1 199 24 24 GLN H H 8.303 . 1 200 24 24 GLN HA H 4.135 . 1 201 24 24 GLN HB2 H 2.467 . 2 202 24 24 GLN HB3 H 2.467 . 2 203 24 24 GLN C C 178.117 . 1 204 24 24 GLN CA C 59.097 . 1 205 24 24 GLN CB C 28.196 . 1 206 24 24 GLN CG C 34.237 . 1 207 24 24 GLN N N 117.253 . 1 208 25 25 GLN H H 7.966 . 1 209 25 25 GLN HA H 4.100 . 1 210 25 25 GLN HB2 H 2.247 . 2 211 25 25 GLN HB3 H 2.247 . 2 212 25 25 GLN HG2 H 2.461 . 2 213 25 25 GLN HG3 H 2.461 . 2 214 25 25 GLN C C 178.001 . 1 215 25 25 GLN CA C 59.022 . 1 216 25 25 GLN CB C 28.324 . 1 217 25 25 GLN CG C 33.661 . 1 218 25 25 GLN N N 122.143 . 1 219 26 26 GLN H H 8.226 . 1 220 26 26 GLN HA H 3.830 . 1 221 26 26 GLN HB2 H 2.298 . 2 222 26 26 GLN HB3 H 2.298 . 2 223 26 26 GLN HG2 H 2.495 . 2 224 26 26 GLN HG3 H 2.495 . 2 225 26 26 GLN C C 177.975 . 1 226 26 26 GLN CA C 59.130 . 1 227 26 26 GLN CB C 28.452 . 1 228 26 26 GLN CG C 34.282 . 1 229 26 26 GLN N N 118.781 . 1 230 27 27 GLN H H 8.016 . 1 231 27 27 GLN HA H 3.983 . 1 232 27 27 GLN C C 177.851 . 1 233 27 27 GLN CA C 58.403 . 1 234 27 27 GLN CB C 28.483 . 1 235 27 27 GLN CG C 33.923 . 1 236 27 27 GLN N N 118.129 . 1 237 28 28 GLN H H 7.965 . 1 238 28 28 GLN HA H 4.127 . 1 239 28 28 GLN C C 178.686 . 1 240 28 28 GLN CA C 58.992 . 1 241 28 28 GLN CB C 28.486 . 1 242 28 28 GLN N N 119.386 . 1 243 29 29 VAL H H 7.983 . 1 244 29 29 VAL HA H 3.513 . 1 245 29 29 VAL HB H 2.152 . 1 246 29 29 VAL HG1 H 0.749 . . 247 29 29 VAL HG2 H 0.987 . . 248 29 29 VAL C C 177.391 . 1 249 29 29 VAL CA C 66.892 . 1 250 29 29 VAL CB C 31.491 . 1 251 29 29 VAL CG1 C 21.579 . 2 252 29 29 VAL CG2 C 23.351 . 2 253 29 29 VAL N N 119.339 . 1 254 30 30 LEU H H 7.973 . 1 255 30 30 LEU HA H 3.883 . 1 256 30 30 LEU HB2 H 1.556 . 2 257 30 30 LEU HB3 H 1.802 . 2 258 30 30 LEU HD1 H 0.866 . . 259 30 30 LEU HD2 H 0.866 . . 260 30 30 LEU HG H 1.707 . 1 261 30 30 LEU C C 178.750 . 1 262 30 30 LEU CA C 58.212 . 1 263 30 30 LEU CB C 41.305 . 1 264 30 30 LEU CG C 27.069 . 1 265 30 30 LEU N N 119.408 . 1 266 31 31 ASN H H 8.247 . 1 267 31 31 ASN HA H 4.411 . 1 268 31 31 ASN HB2 H 2.835 . 2 269 31 31 ASN HB3 H 2.921 . 2 270 31 31 ASN C C 178.311 . 1 271 31 31 ASN CA C 55.819 . 1 272 31 31 ASN CB C 37.945 . 1 273 31 31 ASN N N 117.288 . 1 274 32 32 ILE H H 7.946 . 1 275 32 32 ILE HA H 3.758 . 1 276 32 32 ILE HB H 1.942 . 1 277 32 32 ILE HD1 H 0.776 . . 278 32 32 ILE HG12 H 1.082 . 2 279 32 32 ILE HG13 H 1.818 . 2 280 32 32 ILE HG2 H 0.854 . . 281 32 32 ILE C C 178.620 . 1 282 32 32 ILE CA C 65.147 . 1 283 32 32 ILE CB C 38.137 . 1 284 32 32 ILE CD1 C 14.080 . 1 285 32 32 ILE CG1 C 28.994 . 1 286 32 32 ILE CG2 C 17.736 . 1 287 32 32 ILE N N 122.111 . 1 288 33 33 LEU H H 8.094 . 1 289 33 33 LEU HA H 3.930 . 1 290 33 33 LEU HB2 H 1.414 . 2 291 33 33 LEU HB3 H 1.799 . 2 292 33 33 LEU HD1 H 0.529 . . 293 33 33 LEU HD2 H 0.618 . . 294 33 33 LEU HG H 1.751 . 1 295 33 33 LEU C C 178.479 . 1 296 33 33 LEU CA C 57.876 . 1 297 33 33 LEU CB C 41.432 . 1 298 33 33 LEU CD1 C 25.343 . 2 299 33 33 LEU CD2 C 22.482 . 2 300 33 33 LEU CG C 26.641 . 1 301 33 33 LEU N N 120.046 . 1 302 34 34 LYS H H 8.235 . 1 303 34 34 LYS HA H 3.995 . 1 304 34 34 LYS HB2 H 1.875 . 2 305 34 34 LYS HB3 H 1.883 . 2 306 34 34 LYS HD2 H 1.665 . 2 307 34 34 LYS HD3 H 1.665 . 2 308 34 34 LYS HE2 H 2.915 . 2 309 34 34 LYS HE3 H 2.915 . 2 310 34 34 LYS HG2 H 1.461 . 2 311 34 34 LYS HG3 H 1.538 . 2 312 34 34 LYS C C 178.041 . 1 313 34 34 LYS CA C 58.833 . 1 314 34 34 LYS CB C 32.636 . 1 315 34 34 LYS CD C 29.357 . 1 316 34 34 LYS CE C 42.146 . 1 317 34 34 LYS CG C 24.965 . 1 318 34 34 LYS N N 116.750 . 1 319 35 35 SER H H 7.560 . 1 320 35 35 SER HA H 4.432 . 1 321 35 35 SER HB2 H 3.966 . 2 322 35 35 SER HB3 H 3.972 . 2 323 35 35 SER C C 173.574 . 1 324 35 35 SER CA C 59.525 . 1 325 35 35 SER CB C 64.295 . 1 326 35 35 SER N N 111.824 . 1 327 36 36 ASN H H 7.606 . 1 328 36 36 ASN HA H 5.254 . 1 329 36 36 ASN HB2 H 2.720 . 2 330 36 36 ASN HB3 H 2.722 . 2 331 36 36 ASN CA C 51.487 . 1 332 36 36 ASN CB C 40.276 . 1 333 36 36 ASN N N 118.671 . 1 334 37 37 PRO HA H 4.431 . 1 335 37 37 PRO HB3 H 2.406 . 2 336 37 37 PRO HD2 H 3.649 . 2 337 37 37 PRO HD3 H 3.821 . 2 338 37 37 PRO HG2 H 2.109 . 2 339 37 37 PRO HG3 H 2.109 . 2 340 37 37 PRO C C 178.838 . 1 341 37 37 PRO CA C 65.257 . 1 342 37 37 PRO CB C 32.156 . 1 343 37 37 PRO CD C 50.722 . 1 344 37 37 PRO CG C 27.396 . 1 345 38 38 GLN H H 8.744 . 1 346 38 38 GLN HA H 4.223 . 1 347 38 38 GLN HB2 H 2.125 . 2 348 38 38 GLN HB3 H 2.127 . 2 349 38 38 GLN HG2 H 2.388 . 2 350 38 38 GLN HG3 H 2.511 . 2 351 38 38 GLN C C 178.432 . 1 352 38 38 GLN CA C 58.523 . 1 353 38 38 GLN CB C 27.893 . 1 354 38 38 GLN CG C 33.877 . 1 355 38 38 GLN N N 118.335 . 1 356 39 39 LEU H H 7.857 . 1 357 39 39 LEU HA H 4.204 . 1 358 39 39 LEU HB2 H 1.654 . 2 359 39 39 LEU HB3 H 1.754 . 2 360 39 39 LEU HD1 H 0.806 . . 361 39 39 LEU HD2 H 0.810 . . 362 39 39 LEU HG H 1.597 . 1 363 39 39 LEU C C 178.207 . 1 364 39 39 LEU CA C 56.959 . 1 365 39 39 LEU CB C 42.017 . 1 366 39 39 LEU CD1 C 25.128 . 2 367 39 39 LEU CD2 C 24.219 . 2 368 39 39 LEU CG C 27.024 . 1 369 39 39 LEU N N 121.296 . 1 370 40 40 MET H H 7.964 . 1 371 40 40 MET HA H 4.209 . 1 372 40 40 MET HB2 H 2.163 . 2 373 40 40 MET HB3 H 2.163 . 2 374 40 40 MET HE H 1.983 . . 375 40 40 MET HG2 H 2.534 . 2 376 40 40 MET HG3 H 2.535 . 2 377 40 40 MET C C 177.525 . 1 378 40 40 MET CA C 58.239 . 1 379 40 40 MET CB C 31.933 . 1 380 40 40 MET CE C 17.615 . 1 381 40 40 MET CG C 32.471 . 1 382 40 40 MET N N 117.796 . 1 383 41 41 ALA H H 7.958 . 1 384 41 41 ALA HA H 4.081 . 1 385 41 41 ALA HB H 1.492 . . 386 41 41 ALA C C 179.456 . 1 387 41 41 ALA CA C 55.029 . 1 388 41 41 ALA CB C 18.253 . 1 389 41 41 ALA N N 119.971 . 1 390 42 42 ALA H H 7.629 . 1 391 42 42 ALA HA H 4.150 . 1 392 42 42 ALA HB H 1.440 . . 393 42 42 ALA C C 179.252 . 1 394 42 42 ALA CA C 54.547 . 1 395 42 42 ALA CB C 18.443 . 1 396 42 42 ALA N N 119.747 . 1 397 43 43 PHE H H 8.174 . 1 398 43 43 PHE HA H 4.271 . 1 399 43 43 PHE HB2 H 3.067 . 2 400 43 43 PHE HB3 H 3.225 . 2 401 43 43 PHE HD1 H 7.142 . 3 402 43 43 PHE HD2 H 7.142 . 3 403 43 43 PHE HE1 H 7.133 . 3 404 43 43 PHE HE2 H 7.133 . 3 405 43 43 PHE C C 176.959 . 1 406 43 43 PHE CA C 60.173 . 1 407 43 43 PHE CB C 39.752 . 1 408 43 43 PHE CD1 C 132.517 . . 409 43 43 PHE CD2 C 132.517 . . 410 43 43 PHE CE1 C 130.380 . . 411 43 43 PHE CE2 C 130.380 . . 412 43 43 PHE N N 118.300 . 1 413 44 44 ILE H H 8.159 . 1 414 44 44 ILE HA H 3.740 . 1 415 44 44 ILE HB H 1.952 . 1 416 44 44 ILE HD1 H 0.832 . . 417 44 44 ILE HG12 H 1.264 . 2 418 44 44 ILE HG13 H 1.670 . 2 419 44 44 ILE HG2 H 0.894 . . 420 44 44 ILE C C 177.535 . 1 421 44 44 ILE CA C 63.353 . 1 422 44 44 ILE CB C 38.134 . 1 423 44 44 ILE CD1 C 12.667 . 1 424 44 44 ILE CG1 C 28.209 . 1 425 44 44 ILE CG2 C 17.736 . 1 426 44 44 ILE N N 118.192 . 1 427 45 45 LYS H H 7.918 . 1 428 45 45 LYS HA H 4.101 . 1 429 45 45 LYS HB2 H 1.868 . 2 430 45 45 LYS HB3 H 1.869 . 2 431 45 45 LYS HD2 H 1.668 . 2 432 45 45 LYS HE2 H 2.956 . 2 433 45 45 LYS HE3 H 2.958 . 2 434 45 45 LYS HG2 H 1.427 . 2 435 45 45 LYS HG3 H 1.509 . 2 436 45 45 LYS C C 177.468 . 1 437 45 45 LYS CA C 58.192 . 1 438 45 45 LYS CB C 32.717 . 1 439 45 45 LYS CD C 28.985 . 1 440 45 45 LYS CE C 41.841 . 1 441 45 45 LYS CG C 25.245 . 1 442 45 45 LYS N N 121.467 . 1 443 46 46 GLN H H 7.931 . 1 444 46 46 GLN HA H 4.179 . 1 445 46 46 GLN HB2 H 2.058 . 2 446 46 46 GLN HB3 H 2.071 . 2 447 46 46 GLN HG2 H 2.354 . 2 448 46 46 GLN HG3 H 2.417 . 2 449 46 46 GLN CA C 56.864 . 1 450 46 46 GLN CB C 29.016 . 1 451 46 46 GLN CG C 34.017 . 1 452 46 46 GLN N N 118.816 . 1 453 47 47 ARG HA H 4.374 . 1 454 47 47 ARG HB2 H 1.754 . 2 455 47 47 ARG HB3 H 1.877 . 2 456 47 47 ARG HD2 H 3.193 . 2 457 47 47 ARG HD3 H 3.194 . 2 458 47 47 ARG HG2 H 1.622 . 2 459 47 47 ARG C C 176.807 . 1 460 47 47 ARG CA C 56.731 . 1 461 47 47 ARG CB C 30.431 . 1 462 47 47 ARG CD C 42.876 . 1 463 47 47 ARG CG C 27.195 . 1 464 48 48 THR H H 7.943 . 1 465 48 48 THR HA H 4.262 . 1 466 48 48 THR HG2 H 1.192 . . 467 48 48 THR C C 174.487 . 1 468 48 48 THR CA C 62.479 . 1 469 48 48 THR CB C 69.820 . 1 470 48 48 THR CG2 C 21.802 . 1 471 48 48 THR N N 113.247 . 1 472 49 49 ALA H H 7.995 . 1 473 49 49 ALA HA H 4.249 . 1 474 49 49 ALA HB H 1.375 . . 475 49 49 ALA C C 177.677 . 1 476 49 49 ALA CA C 53.149 . 1 477 49 49 ALA CB C 19.243 . 1 478 49 49 ALA N N 125.780 . 1 479 50 50 LYS H H 8.049 . 1 480 50 50 LYS HA H 4.180 . 1 481 50 50 LYS HB2 H 1.673 . 2 482 50 50 LYS HB3 H 1.674 . 2 483 50 50 LYS HD2 H 1.607 . 2 484 50 50 LYS HD3 H 1.609 . 2 485 50 50 LYS HE2 H 2.927 . 2 486 50 50 LYS HE3 H 2.928 . 2 487 50 50 LYS HG2 H 1.271 . 2 488 50 50 LYS HG3 H 1.299 . 2 489 50 50 LYS C C 176.220 . 1 490 50 50 LYS CA C 56.763 . 1 491 50 50 LYS CB C 33.136 . 1 492 50 50 LYS CD C 29.047 . 1 493 50 50 LYS CE C 41.841 . 1 494 50 50 LYS CG C 24.767 . 1 495 50 50 LYS N N 119.248 . 1 496 51 51 TYR H H 8.028 . 1 497 51 51 TYR HA H 4.528 . 1 498 51 51 TYR HB2 H 2.961 . 2 499 51 51 TYR HB3 H 2.988 . 2 500 51 51 TYR HD1 H 7.078 . 3 501 51 51 TYR HD2 H 7.078 . 3 502 51 51 TYR HE1 H 6.785 . 3 503 51 51 TYR HE2 H 6.785 . 3 504 51 51 TYR C C 175.557 . 1 505 51 51 TYR CA C 58.219 . 1 506 51 51 TYR CB C 38.983 . 1 507 51 51 TYR CD1 C 133.170 . . 508 51 51 TYR CD2 C 133.170 . . 509 51 51 TYR CE1 C 118.446 . . 510 51 51 TYR CE2 C 118.446 . . 511 51 51 TYR N N 121.006 . 1 512 52 52 VAL H H 7.866 . 1 513 52 52 VAL HA H 3.992 . 1 514 52 52 VAL HB H 1.983 . 1 515 52 52 VAL HG1 H 0.872 . . 516 52 52 VAL HG2 H 0.874 . . 517 52 52 VAL C C 175.274 . 1 518 52 52 VAL CA C 62.034 . 1 519 52 52 VAL CB C 33.097 . 1 520 52 52 VAL CG1 C 21.233 . 2 521 52 52 VAL CG2 C 20.296 . 2 522 52 52 VAL N N 122.483 . 1 523 53 53 ALA H H 8.138 . 1 524 53 53 ALA HA H 4.215 . 1 525 53 53 ALA HB H 1.380 . . 526 53 53 ALA C C 177.293 . 1 527 53 53 ALA CA C 52.680 . 1 528 53 53 ALA CB C 19.309 . 1 529 53 53 ALA N N 126.748 . 1 530 54 54 ASN H H 8.241 . 1 531 54 54 ASN HA H 4.615 . 1 532 54 54 ASN HB2 H 2.734 . 2 533 54 54 ASN HB3 H 2.771 . 2 534 54 54 ASN HD21 H 6.862 . 2 535 54 54 ASN HD22 H 7.552 . 2 536 54 54 ASN C C 174.698 . 1 537 54 54 ASN CA C 53.334 . 1 538 54 54 ASN CB C 38.781 . 1 539 54 54 ASN N N 117.145 . 1 540 54 54 ASN ND2 N 112.049 . 1 541 55 55 GLN H H 8.104 . 1 542 55 55 GLN HA H 4.606 . 1 543 55 55 GLN HB2 H 1.907 . 2 544 55 55 GLN HB3 H 2.074 . 2 545 55 55 GLN HG2 H 2.332 . 2 546 55 55 GLN HG3 H 2.334 . 2 547 55 55 GLN CA C 53.777 . 1 548 55 55 GLN CB C 29.329 . 1 549 55 55 GLN CG C 33.161 . 1 550 55 55 GLN N N 120.925 . 1 551 56 56 PRO HA H 4.423 . 1 552 56 56 PRO HB2 H 1.966 . 2 553 56 56 PRO HB3 H 2.298 . 2 554 56 56 PRO HD2 H 3.672 . 2 555 56 56 PRO HD3 H 3.782 . 2 556 56 56 PRO HG2 H 2.066 . 2 557 56 56 PRO HG3 H 2.066 . 2 558 56 56 PRO C C 177.468 . 1 559 56 56 PRO CA C 63.671 . 1 560 56 56 PRO CB C 32.129 . 1 561 56 56 PRO CD C 50.717 . 1 562 56 56 PRO CG C 27.508 . 1 563 57 57 GLY H H 8.498 . 1 564 57 57 GLY HA2 H 3.956 . . 565 57 57 GLY HA3 H 3.958 . 2 566 57 57 GLY C C 174.200 . 1 567 57 57 GLY CA C 45.503 . 1 568 57 57 GLY N N 109.378 . 1 569 58 58 MET H H 8.031 . 1 570 58 58 MET HA H 4.509 . 1 571 58 58 MET HB2 H 1.984 . 2 572 58 58 MET HB3 H 2.122 . 2 573 58 58 MET HE H 2.078 . . 574 58 58 MET HG2 H 2.496 . 2 575 58 58 MET HG3 H 2.584 . 2 576 58 58 MET C C 175.290 . 1 577 58 58 MET CA C 55.540 . 1 578 58 58 MET CB C 33.312 . 1 579 58 58 MET CE C 17.089 . 1 580 58 58 MET CG C 31.939 . 1 581 58 58 MET N N 119.831 . 1 582 59 59 GLN H H 7.940 . 1 583 59 59 GLN HA H 4.166 . 1 584 59 59 GLN HB2 H 1.916 . 2 585 59 59 GLN HB3 H 2.104 . 2 586 59 59 GLN HG2 H 2.281 . 2 587 59 59 GLN HG3 H 2.281 . 2 588 59 59 GLN CA C 57.361 . 1 589 59 59 GLN CB C 30.535 . 1 590 59 59 GLN CG C 34.282 . 1 591 59 59 GLN N N 126.033 . 1 stop_ save_