data_6749 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the NRSF/REST-mSin3B PAH1 complex ; _BMRB_accession_number 6749 _BMRB_flat_file_name bmr6749.str _Entry_type original _Submission_date 2005-07-26 _Accession_date 2005-07-26 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nishimura Yoshifumi . . 2 Nomura Mitsuru . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 514 "13C chemical shifts" 364 "15N chemical shifts" 78 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-12-13 original author . stop_ _Original_release_date 2005-12-13 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The Neural Repressor NRSF/REST Binds the PAH1 Domain of the Sin3 Corepressor by Using its Distinct Short Hydrophobic Helix. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nomura Mitsuru . . 2 Uda-Tochio Hiroko . . 3 Murai Kiyohito . . 4 Mori Nozomu . . 5 Nishimura Yoshifumi . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 354 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 903 _Page_last 915 _Year 2005 _Details . loop_ _Keyword NRSF PAH1 Sin3 'transcriptional repressor' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'mSin3B PAH1 and NRSF/REST' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'mSin3B PAH1' $PAH1 NRSF/REST $NRSF stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PAH1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'mSin3B PAH1' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 80 _Mol_residue_sequence ; EKLPVHVEDALTYLDQVKIR FGSDPATYNGFLEIMKEFKS QSIDTPGVIRRVSQLFHEHP DLIVGFNAFLPLGYRIDIPK ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 LYS 3 LEU 4 PRO 5 VAL 6 HIS 7 VAL 8 GLU 9 ASP 10 ALA 11 LEU 12 THR 13 TYR 14 LEU 15 ASP 16 GLN 17 VAL 18 LYS 19 ILE 20 ARG 21 PHE 22 GLY 23 SER 24 ASP 25 PRO 26 ALA 27 THR 28 TYR 29 ASN 30 GLY 31 PHE 32 LEU 33 GLU 34 ILE 35 MET 36 LYS 37 GLU 38 PHE 39 LYS 40 SER 41 GLN 42 SER 43 ILE 44 ASP 45 THR 46 PRO 47 GLY 48 VAL 49 ILE 50 ARG 51 ARG 52 VAL 53 SER 54 GLN 55 LEU 56 PHE 57 HIS 58 GLU 59 HIS 60 PRO 61 ASP 62 LEU 63 ILE 64 VAL 65 GLY 66 PHE 67 ASN 68 ALA 69 PHE 70 LEU 71 PRO 72 LEU 73 GLY 74 TYR 75 ARG 76 ILE 77 ASP 78 ILE 79 PRO 80 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 PDB 2CZY "Solution Structure Of The NrsfREST-Msin3b Pah1 Complex" 100.00 15 100.00 100.00 4.76e+00 DBJ BAB82460 "neural-restrictive silencer factor nrsf/rest [Mus musculus]" 100.00 1082 100.00 100.00 9.61e+00 DBJ BAD92987 "RE1-silencing transcription factor variant [Homo sapiens]" 100.00 1126 100.00 100.00 7.65e+00 DBJ BAE33741 "unnamed protein product [Mus musculus]" 100.00 519 100.00 100.00 4.47e+00 DBJ BAG10902 "RE1-silencing transcription factor [synthetic construct]" 100.00 1097 100.00 100.00 7.55e+00 GB AAA98503 "X2 box repressor [Homo sapiens]" 100.00 1088 100.00 100.00 6.56e+00 GB AAB17211 "REST protein [Homo sapiens]" 100.00 1097 100.00 100.00 7.55e+00 GB AAB94893 "zinc finger transcription factor REST protein [Rattus norvegicus]" 100.00 1069 100.00 100.00 8.74e+00 GB AAB94894 "zinc finger transcription factor REST protein [Rattus norvegicus]" 100.00 302 100.00 100.00 3.54e+00 GB AAC50114 "neural-restrictive silencer factor, partial [Homo sapiens]" 100.00 316 100.00 100.00 3.64e+00 PRF 2106430A "neuron-restrictive silencer factor" 100.00 681 100.00 100.00 4.77e+00 REF NP_001095350 "RE1-silencing transcription factor [Bos taurus]" 100.00 999 100.00 100.00 5.09e+00 REF NP_001180437 "RE1-silencing transcription factor [Homo sapiens]" 100.00 1097 100.00 100.00 7.55e+00 REF NP_005603 "RE1-silencing transcription factor [Homo sapiens]" 100.00 1097 100.00 100.00 7.55e+00 REF NP_035393 "RE1-silencing transcription factor [Mus musculus]" 100.00 1082 100.00 100.00 9.89e+00 REF NP_113976 "RE1-silencing transcription factor [Rattus norvegicus]" 100.00 1069 100.00 100.00 8.74e+00 SP O54963 "RecName: Full=RE1-silencing transcription factor; AltName: Full=Neural-restrictive silencer factor [Rattus norvegicus]" 100.00 1069 100.00 100.00 8.74e+00 SP Q13127 "RecName: Full=RE1-silencing transcription factor; AltName: Full=Neural-restrictive silencer factor; AltName: Full=X2 box repres" 100.00 1097 100.00 100.00 7.55e+00 SP Q8VIG1 "RecName: Full=RE1-silencing transcription factor; AltName: Full=Neural-restrictive silencer factor [Mus musculus]" 100.00 1082 100.00 100.00 9.89e+00 TPG DAA28644 "TPA: hypothetical LOC615792 [Bos taurus]" 100.00 1004 100.00 100.00 5.09e+00 TPG DAA28661 "TPA: hypothetical protein LOC507148 [Bos taurus]" 100.00 999 100.00 100.00 5.09e+00 stop_ save_ save_NRSF _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NRSF/REST _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 15 _Mol_residue_sequence APQLIMLANVALTGE loop_ _Residue_seq_code _Residue_label 1 ALA 2 PRO 3 GLN 4 LEU 5 ILE 6 MET 7 LEU 8 ALA 9 ASN 10 VAL 11 ALA 12 LEU 13 THR 14 GLY 15 GLU 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 $PAH1 Mouse 10090 Eukaryota Metazoa Mus musculus $NRSF 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 $PAH1 'recombinant technology' . . . . . $NRSF 'chemical synthesis' . . . . . 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 $PAH1 0.8 mM '[U-13C; U-15N]' $NRSF 0.8 mM . 'potassium phosphate buffer' 20 mM . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe _Version 2004 _Details . save_ save_software_2 _Saveframe_category software _Name NMRView _Version 5.0.4 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label . save_ save_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _Sample_label . save_ save_HN(CA)HA_9 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)HA _Sample_label . save_ save_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label . save_ save_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_CCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name CCH-TOCSY _Sample_label . save_ save_13C/15N-FILTERED-NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name 13C/15N-FILTERED-NOESY _Sample_label . save_ save_13C/15N-FILTERED-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name 13C/15N-FILTERED-TOCSY _Sample_label . save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 0.1 pH temperature 293 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_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 0.0 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 external 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_mSin3B_PAH1_NRSF_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'mSin3B PAH1' _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 1 GLU H H 8.348 0.02 1 2 1 1 GLU HA H 4.262 0.02 1 3 1 1 GLU HB2 H 1.945 0.02 2 4 1 1 GLU HB3 H 2.034 0.02 2 5 1 1 GLU HG3 H 2.268 0.02 2 6 1 1 GLU C C 176 0.2 1 7 1 1 GLU CA C 56.451 0.2 1 8 1 1 GLU CB C 30.455 0.2 1 9 1 1 GLU CG C 36.244 0.2 1 10 1 1 GLU N N 122.27 0.05 1 11 2 2 LYS H H 8.332 0.02 1 12 2 2 LYS HA H 4.349 0.02 1 13 2 2 LYS HB2 H 1.834 0.02 2 14 2 2 LYS HB3 H 1.733 0.02 2 15 2 2 LYS HG3 H 1.428 0.02 2 16 2 2 LYS HD3 H 1.682 0.02 2 17 2 2 LYS HE3 H 2.999 0.02 2 18 2 2 LYS C C 176.131 0.2 1 19 2 2 LYS CA C 55.698 0.2 1 20 2 2 LYS CB C 32.991 0.2 1 21 2 2 LYS CG C 24.653 0.2 1 22 2 2 LYS CD C 28.939 0.2 1 23 2 2 LYS CE C 41.86 0.2 1 24 2 2 LYS N N 122.576 0.05 1 25 3 3 LEU H H 8.382 0.02 1 26 3 3 LEU HA H 4.598 0.02 1 27 3 3 LEU HB2 H 1.52 0.02 2 28 3 3 LEU HB3 H 1.617 0.02 2 29 3 3 LEU HG H 1.698 0.02 1 30 3 3 LEU HD1 H 0.938 0.02 1 31 3 3 LEU HD2 H 0.916 0.02 1 32 3 3 LEU C C 175.334 0.2 1 33 3 3 LEU CA C 53.036 0.2 1 34 3 3 LEU CB C 41.6 0.2 1 35 3 3 LEU CG C 27.099 0.2 1 36 3 3 LEU CD1 C 25.264 0.2 1 37 3 3 LEU CD2 C 23.231 0.2 1 38 3 3 LEU N N 125.73 0.05 1 39 4 4 PRO HA H 4.448 0.02 1 40 4 4 PRO HB2 H 1.781 0.02 2 41 4 4 PRO HB3 H 2.235 0.02 2 42 4 4 PRO HG2 H 2.028 0.02 2 43 4 4 PRO HG3 H 2.072 0.02 2 44 4 4 PRO HD2 H 3.668 0.02 2 45 4 4 PRO HD3 H 3.966 0.02 2 46 4 4 PRO C C 176.558 0.2 1 47 4 4 PRO CA C 62.984 0.2 1 48 4 4 PRO CB C 32.061 0.2 1 49 4 4 PRO CG C 27.427 0.2 1 50 4 4 PRO CD C 51.186 0.2 1 51 5 5 VAL H H 7.9 0.02 1 52 5 5 VAL HA H 4.177 0.02 1 53 5 5 VAL HB H 1.944 0.02 1 54 5 5 VAL HG1 H 0.714 0.02 1 55 5 5 VAL HG2 H 0.752 0.02 1 56 5 5 VAL C C 175.327 0.2 1 57 5 5 VAL CA C 61.777 0.2 1 58 5 5 VAL CB C 33.455 0.2 1 59 5 5 VAL CG1 C 21.686 0.2 1 60 5 5 VAL CG2 C 19.979 0.2 1 61 5 5 VAL N N 117.879 0.05 1 62 6 6 HIS H H 8.931 0.02 1 63 6 6 HIS HA H 4.975 0.02 1 64 6 6 HIS HB2 H 3.148 0.02 2 65 6 6 HIS HB3 H 3.495 0.02 2 66 6 6 HIS HD2 H 7.179 0.02 1 67 6 6 HIS HE1 H 7.96 0.02 1 68 6 6 HIS C C 176.914 0.2 1 69 6 6 HIS CA C 55.695 0.2 1 70 6 6 HIS CB C 32.321 0.2 1 71 6 6 HIS CD2 C 120.32 0.2 1 72 6 6 HIS CE1 C 138.008 0.2 1 73 6 6 HIS N N 121.827 0.05 1 74 7 7 VAL H H 8.42 0.02 1 75 7 7 VAL HA H 4.049 0.02 1 76 7 7 VAL HB H 2.177 0.02 1 77 7 7 VAL HG1 H 1.036 0.02 1 78 7 7 VAL HG2 H 1.074 0.02 1 79 7 7 VAL C C 177.741 0.2 1 80 7 7 VAL CA C 66.197 0.2 1 81 7 7 VAL CB C 31.906 0.2 1 82 7 7 VAL CG1 C 20.895 0.2 1 83 7 7 VAL CG2 C 22.05 0.2 1 84 7 7 VAL N N 123.001 0.05 1 85 8 8 GLU H H 9.053 0.02 1 86 8 8 GLU HA H 4.116 0.02 1 87 8 8 GLU HB3 H 2.095 0.02 2 88 8 8 GLU HG2 H 2.345 0.02 2 89 8 8 GLU HG3 H 2.411 0.02 2 90 8 8 GLU C C 178.939 0.2 1 91 8 8 GLU CA C 60.233 0.2 1 92 8 8 GLU CB C 28.864 0.2 1 93 8 8 GLU CG C 36.722 0.2 1 94 8 8 GLU N N 119.731 0.05 1 95 9 9 ASP H H 8.054 0.02 1 96 9 9 ASP HA H 4.621 0.02 1 97 9 9 ASP HB3 H 2.847 0.02 2 98 9 9 ASP C C 179.602 0.2 1 99 9 9 ASP CA C 57.11 0.2 1 100 9 9 ASP CB C 40.809 0.2 1 101 9 9 ASP N N 118.55 0.05 1 102 10 10 ALA H H 7.992 0.02 1 103 10 10 ALA HA H 4.367 0.02 1 104 10 10 ALA HB H 1.628 0.02 1 105 10 10 ALA C C 178.434 0.2 1 106 10 10 ALA CA C 55.447 0.2 1 107 10 10 ALA CB C 18.706 0.2 1 108 10 10 ALA N N 123.626 0.05 1 109 11 11 LEU H H 8.564 0.02 1 110 11 11 LEU HA H 4.035 0.02 1 111 11 11 LEU HB2 H 1.608 0.02 2 112 11 11 LEU HB3 H 2.025 0.02 2 113 11 11 LEU HG H 1.794 0.02 1 114 11 11 LEU HD1 H 0.955 0.02 1 115 11 11 LEU HD2 H 0.892 0.02 1 116 11 11 LEU C C 179.963 0.2 1 117 11 11 LEU CA C 58.474 0.2 1 118 11 11 LEU CB C 41.601 0.2 1 119 11 11 LEU CG C 27.018 0.2 1 120 11 11 LEU CD1 C 25.822 0.2 1 121 11 11 LEU CD2 C 23.312 0.2 1 122 11 11 LEU N N 118.286 0.05 1 123 12 12 THR H H 8.33 0.02 1 124 12 12 THR HA H 4.072 0.02 1 125 12 12 THR HB H 4.393 0.02 1 126 12 12 THR HG2 H 1.374 0.02 1 127 12 12 THR C C 176.727 0.2 1 128 12 12 THR CA C 66.457 0.2 1 129 12 12 THR CB C 68.856 0.2 1 130 12 12 THR CG2 C 21.797 0.2 1 131 12 12 THR N N 116.031 0.05 1 132 13 13 TYR H H 8.012 0.02 1 133 13 13 TYR HA H 4.434 0.02 1 134 13 13 TYR HB2 H 3.054 0.02 2 135 13 13 TYR HB3 H 3.537 0.02 2 136 13 13 TYR HD1 H 7.065 0.02 3 137 13 13 TYR HE1 H 6.798 0.02 3 138 13 13 TYR C C 177.061 0.2 1 139 13 13 TYR CA C 61.887 0.2 1 140 13 13 TYR CB C 38.901 0.2 1 141 13 13 TYR CD1 C 132.383 0.2 3 142 13 13 TYR CE1 C 118.106 0.2 3 143 13 13 TYR N N 123.345 0.05 1 144 14 14 LEU H H 8.721 0.02 1 145 14 14 LEU HA H 3.786 0.02 1 146 14 14 LEU HB2 H 1.75 0.02 2 147 14 14 LEU HB3 H 1.949 0.02 2 148 14 14 LEU HG H 2.051 0.02 1 149 14 14 LEU HD1 H 1.046 0.02 1 150 14 14 LEU HD2 H 1.157 0.02 1 151 14 14 LEU C C 179.168 0.2 1 152 14 14 LEU CA C 57.805 0.2 1 153 14 14 LEU CB C 41.071 0.2 1 154 14 14 LEU CG C 26.936 0.2 1 155 14 14 LEU CD1 C 25.519 0.2 1 156 14 14 LEU CD2 C 23.639 0.2 1 157 14 14 LEU N N 118.627 0.05 1 158 15 15 ASP H H 8.075 0.02 1 159 15 15 ASP HA H 4.43 0.02 1 160 15 15 ASP HB2 H 2.645 0.02 2 161 15 15 ASP HB3 H 2.834 0.02 2 162 15 15 ASP C C 178.102 0.2 1 163 15 15 ASP CA C 57.511 0.2 1 164 15 15 ASP CB C 40.792 0.2 1 165 15 15 ASP N N 118.724 0.05 1 166 16 16 GLN H H 7.522 0.02 1 167 16 16 GLN HA H 3.844 0.02 1 168 16 16 GLN HB2 H 1.899 0.02 2 169 16 16 GLN HB3 H 2.268 0.02 2 170 16 16 GLN HG2 H 2.33 0.02 2 171 16 16 GLN HG3 H 2.516 0.02 2 172 16 16 GLN HE21 H 7.281 0.02 2 173 16 16 GLN HE22 H 6.865 0.02 2 174 16 16 GLN C C 179.483 0.2 1 175 16 16 GLN CA C 58.88 0.2 1 176 16 16 GLN CB C 27.906 0.2 1 177 16 16 GLN CG C 34.013 0.2 1 178 16 16 GLN N N 117.836 0.05 1 179 16 16 GLN NE2 N 111.486 0.05 1 180 17 17 VAL H H 7.752 0.02 1 181 17 17 VAL HA H 3.073 0.02 1 182 17 17 VAL HB H 2.109 0.02 1 183 17 17 VAL HG1 H 0.848 0.02 1 184 17 17 VAL HG2 H 0.283 0.02 1 185 17 17 VAL C C 176.938 0.2 1 186 17 17 VAL CA C 66.616 0.2 1 187 17 17 VAL CB C 32.024 0.2 1 188 17 17 VAL CG1 C 22.204 0.2 1 189 17 17 VAL CG2 C 22.508 0.2 1 190 17 17 VAL N N 120.901 0.05 1 191 18 18 LYS H H 8.468 0.02 1 192 18 18 LYS HA H 3.388 0.02 1 193 18 18 LYS HB3 H 1.679 0.02 2 194 18 18 LYS HG2 H 0.867 0.02 2 195 18 18 LYS HG3 H 1.1 0.02 2 196 18 18 LYS HD3 H 1.52 0.02 2 197 18 18 LYS HE3 H 2.816 0.02 2 198 18 18 LYS C C 180.45 0.2 1 199 18 18 LYS CA C 60.012 0.2 1 200 18 18 LYS CB C 32.599 0.2 1 201 18 18 LYS CG C 25.569 0.2 1 202 18 18 LYS CD C 29.5 0.2 1 203 18 18 LYS CE C 41.752 0.2 1 204 18 18 LYS N N 118.928 0.05 1 205 19 19 ILE H H 8.095 0.02 1 206 19 19 ILE HA H 3.673 0.02 1 207 19 19 ILE HB H 1.712 0.02 1 208 19 19 ILE HG12 H 1.123 0.02 2 209 19 19 ILE HG13 H 1.616 0.02 2 210 19 19 ILE HG2 H 0.837 0.02 1 211 19 19 ILE HD1 H 0.759 0.02 1 212 19 19 ILE C C 179.881 0.2 1 213 19 19 ILE CA C 63.784 0.2 1 214 19 19 ILE CB C 38.051 0.2 1 215 19 19 ILE CG1 C 29.253 0.2 1 216 19 19 ILE CG2 C 17.118 0.2 1 217 19 19 ILE CD1 C 12.876 0.2 1 218 19 19 ILE N N 117.748 0.05 1 219 20 20 ARG H H 7.714 0.02 1 220 20 20 ARG HA H 3.778 0.02 1 221 20 20 ARG HB3 H 1.46 0.02 2 222 20 20 ARG HG3 H 0.997 0.02 2 223 20 20 ARG HD3 H 3.013 0.02 2 224 20 20 ARG C C 177.848 0.2 1 225 20 20 ARG CA C 56.126 0.2 1 226 20 20 ARG CB C 27.005 0.2 1 227 20 20 ARG CG C 27.096 0.2 1 228 20 20 ARG CD C 41.835 0.2 1 229 20 20 ARG N N 122.419 0.05 1 230 21 21 PHE H H 7.285 0.02 1 231 21 21 PHE HA H 4.899 0.02 1 232 21 21 PHE HB2 H 2.472 0.02 2 233 21 21 PHE HB3 H 4.033 0.02 2 234 21 21 PHE HD1 H 7.317 0.02 3 235 21 21 PHE HE1 H 6.858 0.02 3 236 21 21 PHE HZ H 6.472 0.02 1 237 21 21 PHE C C 177.301 0.2 1 238 21 21 PHE CA C 57.342 0.2 1 239 21 21 PHE CB C 38.25 0.2 1 240 21 21 PHE CE1 C 131.7 0.2 3 241 21 21 PHE CZ C 128.757 0.2 1 242 21 21 PHE N N 112.941 0.05 1 243 22 22 GLY H H 7.533 0.02 1 244 22 22 GLY HA2 H 3.82 0.02 2 245 22 22 GLY HA3 H 4.011 0.02 2 246 22 22 GLY C C 175.345 0.2 1 247 22 22 GLY CA C 47.792 0.2 1 248 22 22 GLY N N 110.883 0.05 1 249 23 23 SER H H 8.53 0.02 1 250 23 23 SER HA H 4.717 0.02 1 251 23 23 SER HB3 H 4.02 0.02 2 252 23 23 SER C C 173.389 0.2 1 253 23 23 SER CA C 57.661 0.2 1 254 23 23 SER CB C 63.366 0.2 1 255 23 23 SER N N 113.173 0.05 1 256 24 24 ASP H H 7.844 0.02 1 257 24 24 ASP HA H 5.224 0.02 1 258 24 24 ASP HB3 H 2.752 0.02 2 259 24 24 ASP C C 172.57 0.2 1 260 24 24 ASP CA C 51.433 0.2 1 261 24 24 ASP CB C 41.816 0.2 1 262 24 24 ASP N N 120.204 0.05 1 263 25 25 PRO HA H 4.595 0.02 1 264 25 25 PRO HB2 H 2.144 0.02 2 265 25 25 PRO HB3 H 2.47 0.02 2 266 25 25 PRO HG3 H 2.132 0.02 2 267 25 25 PRO HD2 H 3.558 0.02 2 268 25 25 PRO HD3 H 3.993 0.02 2 269 25 25 PRO C C 178.072 0.2 1 270 25 25 PRO CA C 64.627 0.2 1 271 25 25 PRO CB C 31.66 0.2 1 272 25 25 PRO CG C 27.225 0.2 1 273 25 25 PRO CD C 50.605 0.2 1 274 26 26 ALA H H 8.369 0.02 1 275 26 26 ALA HA H 4.255 0.02 1 276 26 26 ALA HB H 1.527 0.02 1 277 26 26 ALA C C 181.748 0.2 1 278 26 26 ALA CA C 55.54 0.2 1 279 26 26 ALA CB C 18.196 0.2 1 280 26 26 ALA N N 120.689 0.05 1 281 27 27 THR H H 7.847 0.02 1 282 27 27 THR HA H 3.871 0.02 1 283 27 27 THR HB H 3.525 0.02 1 284 27 27 THR HG2 H 0.331 0.02 1 285 27 27 THR C C 175.857 0.2 1 286 27 27 THR CA C 66.874 0.2 1 287 27 27 THR CB C 67.342 0.2 1 288 27 27 THR CG2 C 20.975 0.2 1 289 27 27 THR N N 117.601 0.05 1 290 28 28 TYR H H 7.548 0.02 1 291 28 28 TYR HA H 4.041 0.02 1 292 28 28 TYR HB3 H 3.108 0.02 2 293 28 28 TYR HD1 H 7.046 0.02 3 294 28 28 TYR HE1 H 6.786 0.02 3 295 28 28 TYR C C 177.192 0.2 1 296 28 28 TYR CA C 62.582 0.2 1 297 28 28 TYR CB C 38.459 0.2 1 298 28 28 TYR CD1 C 132.41 0.2 3 299 28 28 TYR CE1 C 117.79 0.2 3 300 28 28 TYR N N 121.788 0.05 1 301 29 29 ASN H H 8.892 0.02 1 302 29 29 ASN HA H 4.319 0.02 1 303 29 29 ASN HB2 H 2.801 0.02 2 304 29 29 ASN HB3 H 2.897 0.02 2 305 29 29 ASN HD21 H 7.572 0.02 2 306 29 29 ASN HD22 H 7.059 0.02 2 307 29 29 ASN C C 178.447 0.2 1 308 29 29 ASN CA C 56.251 0.2 1 309 29 29 ASN CB C 37.559 0.2 1 310 29 29 ASN N N 116.527 0.05 1 311 29 29 ASN ND2 N 112.165 0.05 1 312 30 30 GLY H H 8.135 0.02 1 313 30 30 GLY HA3 H 3.786 0.02 2 314 30 30 GLY C C 176.161 0.2 1 315 30 30 GLY CA C 46.78 0.2 1 316 30 30 GLY N N 109.213 0.05 1 317 31 31 PHE H H 8.036 0.02 1 318 31 31 PHE HA H 3.933 0.02 1 319 31 31 PHE HB2 H 2.943 0.02 2 320 31 31 PHE HB3 H 3.351 0.02 2 321 31 31 PHE HD1 H 6.793 0.02 3 322 31 31 PHE HE1 H 7.162 0.02 3 323 31 31 PHE HZ H 7.371 0.02 1 324 31 31 PHE C C 176.596 0.2 1 325 31 31 PHE CA C 61.366 0.2 1 326 31 31 PHE CB C 38.174 0.2 1 327 31 31 PHE CD1 C 132.025 0.2 3 328 31 31 PHE CE1 C 130.871 0.2 3 329 31 31 PHE CZ C 128.948 0.2 1 330 31 31 PHE N N 125.164 0.05 1 331 32 32 LEU H H 7.967 0.02 1 332 32 32 LEU HA H 3.536 0.02 1 333 32 32 LEU HB2 H 1.265 0.02 2 334 32 32 LEU HB3 H 1.914 0.02 2 335 32 32 LEU HG H 1.443 0.02 1 336 32 32 LEU HD1 H 0.884 0.02 1 337 32 32 LEU HD2 H 0.763 0.02 1 338 32 32 LEU C C 179.439 0.2 1 339 32 32 LEU CA C 57.919 0.2 1 340 32 32 LEU CB C 40.779 0.2 1 341 32 32 LEU CG C 26.351 0.2 1 342 32 32 LEU CD1 C 25.392 0.2 1 343 32 32 LEU CD2 C 22.348 0.2 1 344 32 32 LEU N N 119.017 0.05 1 345 33 33 GLU H H 8.18 0.02 1 346 33 33 GLU HA H 3.913 0.02 1 347 33 33 GLU HB3 H 2.104 0.02 2 348 33 33 GLU HG2 H 2.296 0.02 2 349 33 33 GLU HG3 H 2.364 0.02 2 350 33 33 GLU C C 178.515 0.2 1 351 33 33 GLU CA C 59.485 0.2 1 352 33 33 GLU CB C 29.261 0.2 1 353 33 33 GLU CG C 36.139 0.2 1 354 33 33 GLU N N 118.654 0.05 1 355 34 34 ILE H H 7.257 0.02 1 356 34 34 ILE HA H 3.469 0.02 1 357 34 34 ILE HB H 1.713 0.02 1 358 34 34 ILE HG13 H 1.954 0.02 2 359 34 34 ILE HG2 H 0.709 0.02 1 360 34 34 ILE HD1 H 0.649 0.02 1 361 34 34 ILE C C 177.843 0.2 1 362 34 34 ILE CA C 65.184 0.2 1 363 34 34 ILE CB C 38.044 0.2 1 364 34 34 ILE CG1 C 28.846 0.2 1 365 34 34 ILE CG2 C 19.489 0.2 1 366 34 34 ILE CD1 C 15.752 0.2 1 367 34 34 ILE N N 118.908 0.05 1 368 35 35 MET H H 7.379 0.02 1 369 35 35 MET HA H 4.293 0.02 1 370 35 35 MET HB3 H 1.674 0.02 2 371 35 35 MET HG2 H 2.101 0.02 2 372 35 35 MET HG3 H 2.343 0.02 2 373 35 35 MET HE H 1.617 0.02 1 374 35 35 MET C C 178.163 0.2 1 375 35 35 MET CA C 57.068 0.2 1 376 35 35 MET CB C 32.98 0.2 1 377 35 35 MET CG C 32.85 0.2 1 378 35 35 MET CE C 19.498 0.2 1 379 35 35 MET N N 116.453 0.05 1 380 36 36 LYS H H 8.648 0.02 1 381 36 36 LYS HA H 3.851 0.02 1 382 36 36 LYS HB3 H 1.944 0.02 2 383 36 36 LYS HG2 H 1.402 0.02 2 384 36 36 LYS HG3 H 1.569 0.02 2 385 36 36 LYS HD2 H 1.58 0.02 2 386 36 36 LYS HD3 H 1.686 0.02 2 387 36 36 LYS HE2 H 2.923 0.02 2 388 36 36 LYS HE3 H 2.815 0.02 2 389 36 36 LYS C C 180.015 0.2 1 390 36 36 LYS CA C 60.024 0.2 1 391 36 36 LYS CB C 32.852 0.2 1 392 36 36 LYS CG C 25.614 0.2 1 393 36 36 LYS CD C 29.294 0.2 1 394 36 36 LYS CE C 41.779 0.2 1 395 36 36 LYS N N 121.486 0.05 1 396 37 37 GLU H H 8.413 0.02 1 397 37 37 GLU HA H 4.048 0.02 1 398 37 37 GLU HB3 H 2.142 0.02 2 399 37 37 GLU C C 178.783 0.2 1 400 37 37 GLU CA C 59.562 0.2 1 401 37 37 GLU CB C 29.585 0.2 1 402 37 37 GLU N N 121.179 0.05 1 403 38 38 PHE H H 8.413 0.02 1 404 38 38 PHE HA H 4.432 0.02 1 405 38 38 PHE HB2 H 2.954 0.02 2 406 38 38 PHE HB3 H 3.077 0.02 2 407 38 38 PHE HD1 H 6.978 0.02 3 408 38 38 PHE HE1 H 7.177 0.02 3 409 38 38 PHE HZ H 7.27 0.02 1 410 38 38 PHE C C 179.533 0.2 1 411 38 38 PHE CA C 60.656 0.2 1 412 38 38 PHE CB C 39.445 0.2 1 413 38 38 PHE CD1 C 131.641 0.2 3 414 38 38 PHE N N 121.179 0.05 1 415 39 39 LYS H H 8.814 0.02 1 416 39 39 LYS HA H 3.76 0.02 1 417 39 39 LYS HB2 H 1.812 0.02 2 418 39 39 LYS HB3 H 1.981 0.02 2 419 39 39 LYS HG2 H 1.466 0.02 2 420 39 39 LYS HG3 H 1.528 0.02 2 421 39 39 LYS HD2 H 1.626 0.02 2 422 39 39 LYS HD3 H 1.677 0.02 2 423 39 39 LYS HE3 H 3.018 0.02 2 424 39 39 LYS C C 178.143 0.2 1 425 39 39 LYS CA C 59.098 0.2 1 426 39 39 LYS CB C 31.913 0.2 1 427 39 39 LYS CG C 25.041 0.2 1 428 39 39 LYS CD C 28.874 0.2 1 429 39 39 LYS CE C 41.811 0.2 1 430 39 39 LYS N N 122.766 0.05 1 431 40 40 SER H H 8.012 0.02 1 432 40 40 SER HA H 4.369 0.02 1 433 40 40 SER HB2 H 3.938 0.02 2 434 40 40 SER HB3 H 4.114 0.02 2 435 40 40 SER C C 173.606 0.2 1 436 40 40 SER CA C 58.887 0.2 1 437 40 40 SER CB C 63.586 0.2 1 438 40 40 SER N N 112.101 0.05 1 439 41 41 GLN H H 7.892 0.02 1 440 41 41 GLN HA H 4.103 0.02 1 441 41 41 GLN HB2 H 2.276 0.02 2 442 41 41 GLN HB3 H 2.38 0.02 2 443 41 41 GLN HG2 H 2.137 0.02 2 444 41 41 GLN HG3 H 2.213 0.02 2 445 41 41 GLN HE21 H 7.432 0.02 2 446 41 41 GLN HE22 H 6.668 0.02 2 447 41 41 GLN C C 175.697 0.2 1 448 41 41 GLN CA C 57.151 0.2 1 449 41 41 GLN CB C 25.641 0.2 1 450 41 41 GLN CG C 34.364 0.2 1 451 41 41 GLN N N 114.85 0.05 1 452 41 41 GLN NE2 N 112.236 0.05 1 453 42 42 SER H H 8.602 0.02 1 454 42 42 SER HA H 4.415 0.02 1 455 42 42 SER HB3 H 3.89 0.02 2 456 42 42 SER C C 174.191 0.2 1 457 42 42 SER CA C 60.058 0.2 1 458 42 42 SER CB C 63.343 0.2 1 459 42 42 SER N N 114.79 0.05 1 460 43 43 ILE H H 7.243 0.02 1 461 43 43 ILE HA H 4.661 0.02 1 462 43 43 ILE HB H 1.889 0.02 1 463 43 43 ILE HG12 H 1.036 0.02 2 464 43 43 ILE HG13 H 1.515 0.02 2 465 43 43 ILE HG2 H 0.854 0.02 1 466 43 43 ILE HD1 H 0.816 0.02 1 467 43 43 ILE C C 172.934 0.2 1 468 43 43 ILE CA C 59.465 0.2 1 469 43 43 ILE CB C 41.842 0.2 1 470 43 43 ILE CG1 C 25.405 0.2 1 471 43 43 ILE CG2 C 17.227 0.2 1 472 43 43 ILE CD1 C 14.751 0.2 1 473 43 43 ILE N N 113.91 0.05 1 474 44 44 ASP H H 7.828 0.02 1 475 44 44 ASP HA H 4.995 0.02 1 476 44 44 ASP HB2 H 2.849 0.02 2 477 44 44 ASP HB3 H 3.292 0.02 2 478 44 44 ASP C C 176.014 0.2 1 479 44 44 ASP CA C 51.338 0.2 1 480 44 44 ASP CB C 42.315 0.2 1 481 44 44 ASP N N 121.322 0.05 1 482 45 45 THR H H 8.794 0.02 1 483 45 45 THR HA H 3.759 0.02 1 484 45 45 THR HB H 4.11 0.02 1 485 45 45 THR HG2 H 0.69 0.02 1 486 45 45 THR C C 173.978 0.2 1 487 45 45 THR CA C 69.703 0.2 1 488 45 45 THR CB C 65.273 0.2 1 489 45 45 THR CG2 C 22.494 0.2 1 490 45 45 THR N N 115.536 0.05 1 491 46 46 PRO HA H 4.21 0.02 1 492 46 46 PRO HB2 H 1.903 0.02 2 493 46 46 PRO HB3 H 2.358 0.02 2 494 46 46 PRO HG3 H 2.288 0.02 2 495 46 46 PRO HD2 H 3.478 0.02 2 496 46 46 PRO HD3 H 3.8 0.02 2 497 46 46 PRO C C 179.107 0.2 1 498 46 46 PRO CA C 66.199 0.2 1 499 46 46 PRO CB C 30.691 0.2 1 500 46 46 PRO CG C 28.235 0.2 1 501 46 46 PRO CD C 49.451 0.2 1 502 47 47 GLY H H 8.071 0.02 1 503 47 47 GLY HA3 H 3.87 0.02 2 504 47 47 GLY C C 176.216 0.2 1 505 47 47 GLY CA C 47.216 0.2 1 506 47 47 GLY N N 108.231 0.05 1 507 48 48 VAL H H 8.517 0.02 1 508 48 48 VAL HA H 3.304 0.02 1 509 48 48 VAL HB H 2.332 0.02 1 510 48 48 VAL HG1 H 0.733 0.02 1 511 48 48 VAL HG2 H 0.792 0.02 1 512 48 48 VAL C C 177.389 0.2 1 513 48 48 VAL CA C 66.577 0.2 1 514 48 48 VAL CB C 31.261 0.2 1 515 48 48 VAL CG1 C 22.021 0.2 1 516 48 48 VAL CG2 C 23.98 0.2 1 517 48 48 VAL N N 124.131 0.05 1 518 49 49 ILE H H 8.157 0.02 1 519 49 49 ILE HA H 3.418 0.02 1 520 49 49 ILE HB H 1.925 0.02 1 521 49 49 ILE HG12 H 1.093 0.02 2 522 49 49 ILE HG13 H 1.792 0.02 2 523 49 49 ILE HG2 H 1.018 0.02 1 524 49 49 ILE HD1 H 0.911 0.02 1 525 49 49 ILE C C 178.455 0.2 1 526 49 49 ILE CA C 66.356 0.2 1 527 49 49 ILE CB C 38.185 0.2 1 528 49 49 ILE CG1 C 30.096 0.2 1 529 49 49 ILE CG2 C 17.186 0.2 1 530 49 49 ILE CD1 C 15.681 0.2 1 531 49 49 ILE N N 119.271 0.05 1 532 50 50 ARG H H 8.052 0.02 1 533 50 50 ARG HA H 4.056 0.02 1 534 50 50 ARG HB3 H 1.95 0.02 2 535 50 50 ARG HG2 H 1.596 0.02 2 536 50 50 ARG HG3 H 1.787 0.02 2 537 50 50 ARG HD3 H 3.259 0.02 2 538 50 50 ARG C C 179.142 0.2 1 539 50 50 ARG CA C 59.637 0.2 1 540 50 50 ARG CB C 30.186 0.2 1 541 50 50 ARG CG C 27.313 0.2 1 542 50 50 ARG CD C 43.254 0.2 1 543 50 50 ARG N N 120.048 0.05 1 544 51 51 ARG H H 7.845 0.02 1 545 51 51 ARG HA H 4.067 0.02 1 546 51 51 ARG HB3 H 1.772 0.02 2 547 51 51 ARG HG3 H 1.678 0.02 2 548 51 51 ARG HD3 H 3.111 0.02 2 549 51 51 ARG C C 179.705 0.2 1 550 51 51 ARG CA C 58.844 0.2 1 551 51 51 ARG CB C 27.334 0.2 1 552 51 51 ARG CG C 27.149 0.2 1 553 51 51 ARG CD C 42.334 0.2 1 554 51 51 ARG N N 118.064 0.05 1 555 52 52 VAL H H 9.026 0.02 1 556 52 52 VAL HA H 2.979 0.02 1 557 52 52 VAL HB H 1.472 0.02 1 558 52 52 VAL HG1 H -0.085 0.02 1 559 52 52 VAL HG2 H 0.422 0.02 1 560 52 52 VAL C C 176.744 0.2 1 561 52 52 VAL CA C 67.041 0.2 1 562 52 52 VAL CB C 31.166 0.2 1 563 52 52 VAL CG1 C 20.433 0.2 1 564 52 52 VAL CG2 C 23.818 0.2 1 565 52 52 VAL N N 122.067 0.05 1 566 53 53 SER H H 8.155 0.02 1 567 53 53 SER HA H 3.954 0.02 1 568 53 53 SER HB3 H 3.968 0.02 2 569 53 53 SER C C 175.837 0.2 1 570 53 53 SER CA C 62.24 0.2 1 571 53 53 SER CB C 62.597 0.2 1 572 53 53 SER N N 114.407 0.05 1 573 54 54 GLN H H 7.184 0.02 1 574 54 54 GLN HA H 4.237 0.02 1 575 54 54 GLN HB2 H 2.08 0.02 2 576 54 54 GLN HB3 H 2.161 0.02 2 577 54 54 GLN HG2 H 2.376 0.02 2 578 54 54 GLN HG3 H 2.509 0.02 2 579 54 54 GLN HE21 H 7.492 0.02 2 580 54 54 GLN HE22 H 6.782 0.02 2 581 54 54 GLN C C 178.664 0.2 1 582 54 54 GLN CA C 58.136 0.2 1 583 54 54 GLN CB C 28.803 0.2 1 584 54 54 GLN CG C 33.731 0.2 1 585 54 54 GLN N N 117.588 0.05 1 586 54 54 GLN NE2 N 111.92 0.05 1 587 55 55 LEU H H 8.048 0.02 1 588 55 55 LEU HA H 4.136 0.02 1 589 55 55 LEU HB3 H 1.421 0.02 2 590 55 55 LEU HG H 1.523 0.02 1 591 55 55 LEU HD1 H 0.927 0.02 1 592 55 55 LEU HD2 H 0.676 0.02 1 593 55 55 LEU C C 179.794 0.2 1 594 55 55 LEU CA C 57.917 0.2 1 595 55 55 LEU CB C 42.941 0.2 1 596 55 55 LEU CG C 26.099 0.2 1 597 55 55 LEU CD1 C 23.835 0.2 1 598 55 55 LEU CD2 C 25.541 0.2 1 599 55 55 LEU N N 121.602 0.05 1 600 56 56 PHE H H 8.346 0.02 1 601 56 56 PHE HA H 5.267 0.02 1 602 56 56 PHE HB2 H 3.024 0.02 2 603 56 56 PHE HB3 H 3.966 0.02 2 604 56 56 PHE HD1 H 6.749 0.02 3 605 56 56 PHE HE1 H 6.98 0.02 3 606 56 56 PHE HZ H 6.404 0.02 1 607 56 56 PHE C C 176.214 0.2 1 608 56 56 PHE CA C 52.779 0.2 1 609 56 56 PHE CB C 36.959 0.2 1 610 56 56 PHE CD1 C 128.865 0.2 3 611 56 56 PHE CE1 C 131.629 0.2 3 612 56 56 PHE CZ C 129.172 0.2 1 613 56 56 PHE N N 114.015 0.05 1 614 57 57 HIS H H 7.337 0.02 1 615 57 57 HIS HA H 4.292 0.02 1 616 57 57 HIS HB2 H 3.41 0.02 2 617 57 57 HIS HB3 H 3.558 0.02 2 618 57 57 HIS HD2 H 7.338 0.02 1 619 57 57 HIS HE1 H 8.131 0.02 1 620 57 57 HIS C C 175.98 0.2 1 621 57 57 HIS CA C 60.615 0.2 1 622 57 57 HIS CB C 30.021 0.2 1 623 57 57 HIS CD2 C 120.858 0.2 1 624 57 57 HIS CE1 C 137.505 0.2 1 625 57 57 HIS N N 119.676 0.05 1 626 58 58 GLU H H 8.656 0.02 1 627 58 58 GLU HA H 4.165 0.02 1 628 58 58 GLU HB2 H 1.611 0.02 2 629 58 58 GLU HB3 H 1.99 0.02 2 630 58 58 GLU HG2 H 1.937 0.02 2 631 58 58 GLU HG3 H 2.04 0.02 2 632 58 58 GLU C C 174.838 0.2 1 633 58 58 GLU CA C 56.198 0.2 1 634 58 58 GLU CB C 29.265 0.2 1 635 58 58 GLU CG C 37.141 0.2 1 636 58 58 GLU N N 115.309 0.05 1 637 59 59 HIS H H 8.296 0.02 1 638 59 59 HIS HA H 4.903 0.02 1 639 59 59 HIS HB3 H 2.785 0.02 2 640 59 59 HIS HD2 H 7.33 0.02 1 641 59 59 HIS HE1 H 7.684 0.02 1 642 59 59 HIS C C 172.935 0.2 1 643 59 59 HIS CA C 53.392 0.2 1 644 59 59 HIS CB C 32.6 0.2 1 645 59 59 HIS CD2 C 118.55 0.2 1 646 59 59 HIS CE1 C 139.34 0.2 1 647 59 59 HIS N N 117.854 0.05 1 648 60 60 PRO HA H 4.251 0.02 1 649 60 60 PRO HB2 H 2.149 0.02 2 650 60 60 PRO HB3 H 2.44 0.02 2 651 60 60 PRO HG2 H 2.147 0.02 2 652 60 60 PRO HG3 H 2.054 0.02 2 653 60 60 PRO HD2 H 3.388 0.02 2 654 60 60 PRO HD3 H 3.829 0.02 2 655 60 60 PRO C C 178.08 0.2 1 656 60 60 PRO CA C 65.449 0.2 1 657 60 60 PRO CB C 31.635 0.2 1 658 60 60 PRO CG C 27.567 0.2 1 659 60 60 PRO CD C 50.423 0.2 1 660 61 61 ASP H H 8.733 0.02 1 661 61 61 ASP HA H 4.394 0.02 1 662 61 61 ASP HB2 H 2.67 0.02 2 663 61 61 ASP HB3 H 2.877 0.02 2 664 61 61 ASP C C 179.657 0.2 1 665 61 61 ASP CA C 56.56 0.2 1 666 61 61 ASP CB C 38.502 0.2 1 667 61 61 ASP N N 115.629 0.05 1 668 62 62 LEU H H 8 0.02 1 669 62 62 LEU HA H 4.525 0.02 1 670 62 62 LEU HB2 H 1.052 0.02 2 671 62 62 LEU HB3 H 1.847 0.02 2 672 62 62 LEU HG H 1.573 0.02 1 673 62 62 LEU HD1 H 0.105 0.02 1 674 62 62 LEU HD2 H 0.434 0.02 1 675 62 62 LEU C C 181.229 0.2 1 676 62 62 LEU CA C 56.484 0.2 1 677 62 62 LEU CB C 40.932 0.2 1 678 62 62 LEU CG C 29.612 0.2 1 679 62 62 LEU CD1 C 26.408 0.2 1 680 62 62 LEU CD2 C 21.585 0.2 1 681 62 62 LEU N N 121.989 0.05 1 682 63 63 ILE H H 7.763 0.02 1 683 63 63 ILE HA H 3.891 0.02 1 684 63 63 ILE HB H 2.348 0.02 1 685 63 63 ILE HG12 H 1.092 0.02 2 686 63 63 ILE HG13 H 2.002 0.02 2 687 63 63 ILE HG2 H 0.995 0.02 1 688 63 63 ILE HD1 H 0.985 0.02 1 689 63 63 ILE C C 177.008 0.2 1 690 63 63 ILE CA C 65.587 0.2 1 691 63 63 ILE CB C 36.729 0.2 1 692 63 63 ILE CG1 C 29.75 0.2 1 693 63 63 ILE CG2 C 18.046 0.2 1 694 63 63 ILE CD1 C 13.249 0.2 1 695 63 63 ILE N N 124.459 0.05 1 696 64 64 VAL H H 8.223 0.02 1 697 64 64 VAL HA H 3.742 0.02 1 698 64 64 VAL HB H 2.235 0.02 1 699 64 64 VAL HG1 H 1.022 0.02 1 700 64 64 VAL HG2 H 1.182 0.02 1 701 64 64 VAL C C 180.397 0.2 1 702 64 64 VAL CA C 66.955 0.2 1 703 64 64 VAL CB C 31.871 0.2 1 704 64 64 VAL CG1 C 21.201 0.2 1 705 64 64 VAL CG2 C 22.935 0.2 1 706 64 64 VAL N N 119.882 0.05 1 707 65 65 GLY H H 8.061 0.02 1 708 65 65 GLY HA3 H 3.962 0.02 2 709 65 65 GLY C C 175.41 0.2 1 710 65 65 GLY CA C 47.279 0.2 1 711 65 65 GLY N N 104.673 0.05 1 712 66 66 PHE H H 7.818 0.02 1 713 66 66 PHE HA H 3.839 0.02 1 714 66 66 PHE HB3 H 3.266 0.02 2 715 66 66 PHE HD1 H 7.295 0.02 3 716 66 66 PHE HE1 H 7.048 0.02 3 717 66 66 PHE HZ H 6.783 0.02 1 718 66 66 PHE C C 176.682 0.2 1 719 66 66 PHE CA C 60.924 0.2 1 720 66 66 PHE CB C 38.988 0.2 1 721 66 66 PHE CD1 C 132.025 0.2 3 722 66 66 PHE CE1 C 129.79 0.2 3 723 66 66 PHE CZ C 131.121 0.2 1 724 66 66 PHE N N 123.531 0.05 1 725 67 67 ASN H H 8.003 0.02 1 726 67 67 ASN HA H 4.449 0.02 1 727 67 67 ASN HB2 H 2.639 0.02 2 728 67 67 ASN HB3 H 3.228 0.02 2 729 67 67 ASN C C 177.355 0.2 1 730 67 67 ASN CA C 54.821 0.2 1 731 67 67 ASN CB C 38.577 0.2 1 732 67 67 ASN N N 114.962 0.05 1 733 68 68 ALA H H 6.966 0.02 1 734 68 68 ALA HA H 3.888 0.02 1 735 68 68 ALA HB H 0.929 0.02 1 736 68 68 ALA C C 177.864 0.2 1 737 68 68 ALA CA C 53.904 0.2 1 738 68 68 ALA CB C 17.997 0.2 1 739 68 68 ALA N N 119.466 0.05 1 740 69 69 PHE H H 7.638 0.02 1 741 69 69 PHE HA H 3.997 0.02 1 742 69 69 PHE HB2 H 2.258 0.02 2 743 69 69 PHE HB3 H 2.972 0.02 2 744 69 69 PHE HD1 H 7.051 0.02 3 745 69 69 PHE HE1 H 6.764 0.02 3 746 69 69 PHE HZ H 6.996 0.02 1 747 69 69 PHE C C 173.624 0.2 1 748 69 69 PHE CA C 57.649 0.2 1 749 69 69 PHE CB C 38.299 0.2 1 750 69 69 PHE CD1 C 129.79 0.2 3 751 69 69 PHE CE1 C 131.121 0.2 3 752 69 69 PHE N N 113.385 0.05 1 753 70 70 LEU H H 7.161 0.02 1 754 70 70 LEU HA H 4.621 0.02 1 755 70 70 LEU HB2 H 1.297 0.02 2 756 70 70 LEU HB3 H 1.834 0.02 2 757 70 70 LEU HG H 1.566 0.02 1 758 70 70 LEU HD1 H 1.115 0.02 1 759 70 70 LEU HD2 H 0.643 0.02 1 760 70 70 LEU C C 174.775 0.2 1 761 70 70 LEU CA C 51.399 0.2 1 762 70 70 LEU CB C 42.433 0.2 1 763 70 70 LEU CG C 26.144 0.2 1 764 70 70 LEU CD1 C 25.742 0.2 1 765 70 70 LEU CD2 C 23.095 0.2 1 766 70 70 LEU N N 118.033 0.05 1 767 71 71 PRO HA H 4.66 0.02 1 768 71 71 PRO HB2 H 2.099 0.02 2 769 71 71 PRO HB3 H 2.572 0.02 2 770 71 71 PRO HG2 H 2.114 0.02 2 771 71 71 PRO HG3 H 2.279 0.02 2 772 71 71 PRO HD2 H 3.461 0.02 2 773 71 71 PRO HD3 H 3.891 0.02 2 774 71 71 PRO C C 176.696 0.2 1 775 71 71 PRO CA C 62.165 0.2 1 776 71 71 PRO CB C 32.31 0.2 1 777 71 71 PRO CG C 27.604 0.2 1 778 71 71 PRO CD C 50.055 0.2 1 779 72 72 LEU H H 8.545 0.02 1 780 72 72 LEU HA H 3.932 0.02 1 781 72 72 LEU HB3 H 1.625 0.02 2 782 72 72 LEU HG H 1.666 0.02 1 783 72 72 LEU HD1 H 0.957 0.02 1 784 72 72 LEU HD2 H 0.912 0.02 1 785 72 72 LEU C C 178.735 0.2 1 786 72 72 LEU CA C 57.849 0.2 1 787 72 72 LEU CB C 41.864 0.2 1 788 72 72 LEU CG C 25.323 0.2 1 789 72 72 LEU CD1 C 24.459 0.2 1 790 72 72 LEU CD2 C 24.306 0.2 1 791 72 72 LEU N N 121.853 0.05 1 792 73 73 GLY H H 8.827 0.02 1 793 73 73 GLY HA2 H 3.906 0.02 2 794 73 73 GLY HA3 H 3.677 0.02 2 795 73 73 GLY C C 174.289 0.2 1 796 73 73 GLY CA C 45.185 0.2 1 797 73 73 GLY N N 108.359 0.05 1 798 74 74 TYR H H 7.915 0.02 1 799 74 74 TYR HA H 4.758 0.02 1 800 74 74 TYR HB2 H 2.675 0.02 2 801 74 74 TYR HB3 H 3.23 0.02 2 802 74 74 TYR HD1 H 7.018 0.02 3 803 74 74 TYR HE1 H 6.856 0.02 3 804 74 74 TYR C C 174.486 0.2 1 805 74 74 TYR CA C 56.917 0.2 1 806 74 74 TYR CB C 40.375 0.2 1 807 74 74 TYR CD1 C 132.41 0.2 3 808 74 74 TYR CE1 C 118.195 0.2 3 809 74 74 TYR N N 118.334 0.05 1 810 75 75 ARG H H 7.627 0.02 1 811 75 75 ARG HA H 4.231 0.02 1 812 75 75 ARG HB3 H 1.7 0.02 2 813 75 75 ARG HG2 H 1.574 0.02 2 814 75 75 ARG HG3 H 1.707 0.02 2 815 75 75 ARG HD3 H 3.123 0.02 2 816 75 75 ARG C C 175.568 0.2 1 817 75 75 ARG CA C 56.814 0.2 1 818 75 75 ARG CB C 31.523 0.2 1 819 75 75 ARG CG C 28.044 0.2 1 820 75 75 ARG CD C 43.652 0.2 1 821 75 75 ARG N N 119.129 0.05 1 822 76 76 ILE H H 9.164 0.02 1 823 76 76 ILE HA H 4.08 0.02 1 824 76 76 ILE HB H 1.806 0.02 1 825 76 76 ILE HG12 H 1.114 0.02 2 826 76 76 ILE HG13 H 1.803 0.02 2 827 76 76 ILE HG2 H 1.004 0.02 1 828 76 76 ILE HD1 H 0.982 0.02 1 829 76 76 ILE C C 176.161 0.2 1 830 76 76 ILE CA C 61.28 0.2 1 831 76 76 ILE CB C 39.406 0.2 1 832 76 76 ILE CG1 C 28.24 0.2 1 833 76 76 ILE CG2 C 17.897 0.2 1 834 76 76 ILE CD1 C 14.681 0.2 1 835 76 76 ILE N N 124.174 0.05 1 836 77 77 ASP H H 8.653 0.02 1 837 77 77 ASP HA H 4.625 0.02 1 838 77 77 ASP HB3 H 2.528 0.02 2 839 77 77 ASP C C 175.197 0.2 1 840 77 77 ASP CA C 54.072 0.2 1 841 77 77 ASP CB C 41.642 0.2 1 842 77 77 ASP N N 127.33 0.05 1 843 78 78 ILE H H 8.216 0.02 1 844 78 78 ILE HA H 4.417 0.02 1 845 78 78 ILE HB H 1.925 0.02 1 846 78 78 ILE HG12 H 1.31 0.02 2 847 78 78 ILE HG13 H 1.541 0.02 2 848 78 78 ILE HG2 H 1.001 0.02 1 849 78 78 ILE HD1 H 0.895 0.02 1 850 78 78 ILE C C 174.618 0.2 1 851 78 78 ILE CA C 58.246 0.2 1 852 78 78 ILE CB C 38.185 0.2 1 853 78 78 ILE CG1 C 27.102 0.2 1 854 78 78 ILE CG2 C 17.513 0.2 1 855 78 78 ILE CD1 C 12.638 0.2 1 856 78 78 ILE N N 123.604 0.05 1 857 79 79 PRO HA H 4.434 0.02 1 858 79 79 PRO HB2 H 1.954 0.02 2 859 79 79 PRO HB3 H 2.305 0.02 2 860 79 79 PRO HG3 H 2.063 0.02 2 861 79 79 PRO HD2 H 3.675 0.02 2 862 79 79 PRO HD3 H 3.961 0.02 2 863 79 79 PRO C C 175.73 0.2 1 864 79 79 PRO CA C 63.481 0.2 1 865 79 79 PRO CB C 32.167 0.2 1 866 79 79 PRO CG C 27.398 0.2 1 867 79 79 PRO CD C 51.19 0.2 1 868 80 80 LYS H H 8.011 0.02 1 869 80 80 LYS HA H 4.175 0.02 1 870 80 80 LYS HB2 H 1.733 0.02 2 871 80 80 LYS HB3 H 1.839 0.02 2 872 80 80 LYS HG3 H 1.461 0.02 2 873 80 80 LYS HD3 H 1.695 0.02 2 874 80 80 LYS HE3 H 3.023 0.02 2 875 80 80 LYS CA C 57.567 0.2 1 876 80 80 LYS CB C 33.808 0.2 1 877 80 80 LYS CG C 24.72 0.2 1 878 80 80 LYS CD C 28.953 0.2 1 879 80 80 LYS CE C 41.974 0.2 1 880 80 80 LYS N N 126.892 0.05 1 stop_ save_ save_mSin3B_PAH1_NRSF_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name NRSF/REST _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 1 ALA H H 8.53 0.02 1 2 1 1 ALA HA H 4.376 0.02 1 3 1 1 ALA HB H 1.464 0.02 1 4 2 2 PRO HA H 4.989 0.02 1 5 2 2 PRO HB3 H 1.458 0.02 2 6 2 2 PRO HG3 H 2.132 0.02 2 7 2 2 PRO HD2 H 3.567 0.02 2 8 2 2 PRO HD3 H 3.78 0.02 2 9 3 3 GLN H H 8.662 0.02 1 10 3 3 GLN HA H 4.34 0.02 1 11 3 3 GLN HB2 H 2.032 0.02 2 12 3 3 GLN HB3 H 2.133 0.02 2 13 3 3 GLN HG3 H 2.41 0.02 2 14 3 3 GLN HE21 H 7.629 0.02 2 15 3 3 GLN HE22 H 6.874 0.02 2 16 4 4 LEU H H 7.539 0.02 1 17 4 4 LEU HA H 4.272 0.02 1 18 4 4 LEU HB2 H 1.455 0.02 2 19 4 4 LEU HB3 H 1.939 0.02 2 20 4 4 LEU HG H 1.276 0.02 1 21 4 4 LEU HD1 H 0.304 0.02 1 22 4 4 LEU HD2 H 0.65 0.02 1 23 5 5 ILE H H 7.94 0.02 1 24 5 5 ILE HA H 3.925 0.02 1 25 5 5 ILE HB H 2.081 0.02 1 26 5 5 ILE HG12 H 1.353 0.02 2 27 5 5 ILE HG13 H 1.813 0.02 2 28 5 5 ILE HG2 H 0.989 0.02 1 29 5 5 ILE HD1 H 0.866 0.02 1 30 6 6 MET H H 7.533 0.02 1 31 6 6 MET HA H 4.237 0.02 1 32 6 6 MET HB2 H 2.237 0.02 2 33 6 6 MET HB3 H 2.433 0.02 2 34 6 6 MET HG3 H 2.801 0.02 2 35 6 6 MET HE H 2.201 0.02 1 36 7 7 LEU H H 7.846 0.02 1 37 7 7 LEU HA H 3.797 0.02 1 38 7 7 LEU HB2 H 1.614 0.02 2 39 7 7 LEU HB3 H 1.964 0.02 2 40 7 7 LEU HG H 1.164 0.02 1 41 7 7 LEU HD1 H 0.578 0.02 1 42 7 7 LEU HD2 H 0.595 0.02 1 43 8 8 ALA H H 8.52 0.02 1 44 8 8 ALA HA H 3.827 0.02 1 45 8 8 ALA HB H 1.66 0.02 1 46 9 9 ASN H H 8.389 0.02 1 47 9 9 ASN HA H 4.415 0.02 1 48 9 9 ASN HB2 H 2.799 0.02 2 49 9 9 ASN HB3 H 3.083 0.02 2 50 9 9 ASN HD21 H 7.556 0.02 2 51 9 9 ASN HD22 H 7.042 0.02 2 52 10 10 VAL H H 8.543 0.02 1 53 10 10 VAL HA H 3.746 0.02 1 54 10 10 VAL HB H 2.131 0.02 1 55 10 10 VAL HG1 H 0.947 0.02 1 56 10 10 VAL HG2 H 1.154 0.02 1 57 11 11 ALA H H 8.777 0.02 1 58 11 11 ALA HA H 4.153 0.02 1 59 11 11 ALA HB H 1.49 0.02 1 60 12 12 LEU H H 7.691 0.02 1 61 12 12 LEU HA H 4.413 0.02 1 62 12 12 LEU HB3 H 1.672 0.02 2 63 12 12 LEU HG H 1.818 0.02 1 64 12 12 LEU HD1 H 0.866 0.02 1 65 12 12 LEU HD2 H 0.777 0.02 1 66 13 13 THR H H 7.75 0.02 1 67 13 13 THR HB H 4.335 0.02 1 68 13 13 THR HG2 H 1.295 0.02 1 69 14 14 GLY H H 8.483 0.02 1 70 14 14 GLY HA2 H 3.916 0.02 2 71 14 14 GLY HA3 H 4.043 0.02 2 72 15 15 GLU H H 7.905 0.02 1 73 15 15 GLU HA H 4.151 0.02 1 74 15 15 GLU HB2 H 1.908 0.02 2 75 15 15 GLU HB3 H 2.085 0.02 2 76 15 15 GLU HG3 H 2.198 0.02 2 stop_ save_