data_11454 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Chemical Shift Assignments for QB domain of Sp1 ; _BMRB_accession_number 11454 _BMRB_flat_file_name bmr11454.str _Entry_type original _Submission_date 2011-09-26 _Accession_date 2011-09-27 _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 Hiramatsu Naoko . . 2 Hibino Emi . . 3 Matsuzaki Katsumi . . 4 Kuwahara Jun . . 5 Hoshino Masaru . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 143 "13C chemical shifts" 304 "15N chemical shifts" 143 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-12-06 original author . stop_ _Original_release_date 2012-12-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Interaction between isolated transcriptional activation domains of Sp1 revealed by heteronuclear magnetic resonance ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22855260 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hiramatsu Naoko . . 2 Hibino Emi . . 3 Matsuzaki Katsumi . . 4 Kuwahara Jun . . 5 Hoshino Masaru . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_name_full 'Protein Science' _Journal_volume 21 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1481 _Page_last 1488 _Year 2012 _Details . loop_ _Keyword 'glutamine-rich domain' 'intrinsically disordered protein' 'molecular interaction' 'transcription factor' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'QB domain of Sp1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'QB domain of Sp1' $QB_domain_of_Sp1 stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_QB_domain_of_Sp1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'QB domain of Sp1' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 172 _Mol_residue_sequence ; GILTNSQGQTPQRVSGLQGS DALNIQQNQTSGGSLQAGQQ KEGEQNQQTQQQQILIQPQL VQGGQALQALQAAPLSGQTF TTQAISQETLQNLQLQAVPN SGPIIIRTPTVGPNGQVSWQ TLQLQNLQVQNPQAQTITLA PMQGVSLGQTPGGTLEDYKD DDDKGSHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 ILE 3 0 LEU 4 1 THR 5 2 ASN 6 3 SER 7 4 GLN 8 5 GLY 9 6 GLN 10 7 THR 11 8 PRO 12 9 GLN 13 10 ARG 14 11 VAL 15 12 SER 16 13 GLY 17 14 LEU 18 15 GLN 19 16 GLY 20 17 SER 21 18 ASP 22 19 ALA 23 20 LEU 24 21 ASN 25 22 ILE 26 23 GLN 27 24 GLN 28 25 ASN 29 26 GLN 30 27 THR 31 28 SER 32 29 GLY 33 30 GLY 34 31 SER 35 32 LEU 36 33 GLN 37 34 ALA 38 35 GLY 39 36 GLN 40 37 GLN 41 38 LYS 42 39 GLU 43 40 GLY 44 41 GLU 45 42 GLN 46 43 ASN 47 44 GLN 48 45 GLN 49 46 THR 50 47 GLN 51 48 GLN 52 49 GLN 53 50 GLN 54 51 ILE 55 52 LEU 56 53 ILE 57 54 GLN 58 55 PRO 59 56 GLN 60 57 LEU 61 58 VAL 62 59 GLN 63 60 GLY 64 61 GLY 65 62 GLN 66 63 ALA 67 64 LEU 68 65 GLN 69 66 ALA 70 67 LEU 71 68 GLN 72 69 ALA 73 70 ALA 74 71 PRO 75 72 LEU 76 73 SER 77 74 GLY 78 75 GLN 79 76 THR 80 77 PHE 81 78 THR 82 79 THR 83 80 GLN 84 81 ALA 85 82 ILE 86 83 SER 87 84 GLN 88 85 GLU 89 86 THR 90 87 LEU 91 88 GLN 92 89 ASN 93 90 LEU 94 91 GLN 95 92 LEU 96 93 GLN 97 94 ALA 98 95 VAL 99 96 PRO 100 97 ASN 101 98 SER 102 99 GLY 103 100 PRO 104 101 ILE 105 102 ILE 106 103 ILE 107 104 ARG 108 105 THR 109 106 PRO 110 107 THR 111 108 VAL 112 109 GLY 113 110 PRO 114 111 ASN 115 112 GLY 116 113 GLN 117 114 VAL 118 115 SER 119 116 TRP 120 117 GLN 121 118 THR 122 119 LEU 123 120 GLN 124 121 LEU 125 122 GLN 126 123 ASN 127 124 LEU 128 125 GLN 129 126 VAL 130 127 GLN 131 128 ASN 132 129 PRO 133 130 GLN 134 131 ALA 135 132 GLN 136 133 THR 137 134 ILE 138 135 THR 139 136 LEU 140 137 ALA 141 138 PRO 142 139 MET 143 140 GLN 144 141 GLY 145 142 VAL 146 143 SER 147 144 LEU 148 145 GLY 149 146 GLN 150 147 THR 151 148 PRO 152 149 GLY 153 150 GLY 154 151 THR 155 152 LEU 156 153 GLU 157 154 ASP 158 155 TYR 159 156 LYS 160 157 ASP 161 158 ASP 162 159 ASP 163 160 ASP 164 161 LYS 165 162 GLY 166 163 SER 167 164 HIS 168 165 HIS 169 166 HIS 170 167 HIS 171 168 HIS 172 169 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-23 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 DBJ BAB13476 "transcription factor Sp1 [Homo sapiens]" 85.47 558 100.00 100.00 3.88e-85 DBJ BAD92915 "Sp1 transcription factor variant [Homo sapiens]" 85.47 563 99.32 100.00 1.06e-84 DBJ BAI46444 "Sp1 transcription factor [synthetic construct]" 85.47 785 100.00 100.00 2.72e-83 EMBL CBM42955 "transcription factor Sp1 [Homo sapiens]" 85.47 737 100.00 100.00 1.34e-83 GB AAA61154 "transcription factor Sp-1, partial [Homo sapiens]" 85.47 696 100.00 100.00 9.84e-84 GB AAF67726 "transcription specificity factor Sp1 [Homo sapiens]" 85.47 782 100.00 100.00 2.84e-83 GB AAH43224 "SP1 protein, partial [Homo sapiens]" 85.47 798 100.00 100.00 4.18e-83 GB AAH62539 "Sp1 transcription factor [Homo sapiens]" 85.47 785 100.00 100.00 2.72e-83 GB ADL59934 "SP1 transcription factor [Capra hircus]" 86.05 786 97.30 97.30 3.34e-79 REF NP_001238754 "transcription factor Sp1 isoform c [Homo sapiens]" 85.47 737 100.00 100.00 1.34e-83 REF NP_001253853 "transcription factor Sp1 [Macaca mulatta]" 85.47 786 100.00 100.00 2.11e-83 REF NP_001272689 "transcription factor Sp1 [Capra hircus]" 86.05 786 97.30 97.30 3.34e-79 REF NP_003100 "transcription factor Sp1 isoform b [Homo sapiens]" 85.47 778 100.00 100.00 2.32e-83 REF NP_612482 "transcription factor Sp1 isoform a [Homo sapiens]" 85.47 785 100.00 100.00 2.72e-83 SP P08047 "RecName: Full=Transcription factor Sp1" 85.47 785 100.00 100.00 2.72e-83 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $QB_domain_of_Sp1 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 $QB_domain_of_Sp1 'recombinant technology' 'E. coli' Escherichia coli . pGEX1 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $QB_domain_of_Sp1 . uM 50 550 '[U-99% 15N]' H2O 90 % . . . D2O 10 % . . . NaCl 140 mM . . . Na-Phosphate 20 mM . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $QB_domain_of_Sp1 500 uM '[U-99% 13C; U-99% 15N]' H2O 90 % . D2O 10 % . NaCl 140 mM . Na-Phosphate 20 mM . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Zhengrong and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Zhengrong and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_PIPP _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _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_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_hNcocaNH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hNcocaNH' _Sample_label $sample_2 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' 150 . mM pH 7.3 . pH pressure 1 . atm temperature 277 . 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 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.00 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D hNcocaNH' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'QB domain of Sp1' _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 2 ILE CA C 61.28 0.1 1 2 -1 2 ILE CB C 38.70 0.1 1 3 0 3 LEU H H 8.16 0.01 1 4 0 3 LEU CA C 54.85 0.1 1 5 0 3 LEU CB C 41.97 0.1 1 6 0 3 LEU N N 125.81 0.05 1 7 1 4 THR H H 7.81 0.01 1 8 1 4 THR CA C 61.62 0.1 1 9 1 4 THR CB C 69.58 0.1 1 10 1 4 THR N N 115.36 0.05 1 11 2 5 ASN H H 8.14 0.01 1 12 2 5 ASN CA C 53.01 0.1 1 13 2 5 ASN CB C 38.50 0.1 1 14 2 5 ASN N N 120.81 0.05 1 15 3 6 SER H H 8.05 0.01 1 16 3 6 SER CA C 58.66 0.1 1 17 3 6 SER CB C 63.31 0.1 1 18 3 6 SER N N 116.36 0.05 1 19 4 7 GLN H H 8.04 0.01 1 20 4 7 GLN CA C 55.98 0.1 1 21 4 7 GLN CB C 28.96 0.1 1 22 4 7 GLN N N 121.77 0.05 1 23 5 8 GLY H H 8.03 0.01 1 24 5 8 GLY CA C 45.08 0.1 1 25 5 8 GLY N N 109.58 0.05 1 26 6 9 GLN H H 7.86 0.01 1 27 6 9 GLN CA C 55.23 0.1 1 28 6 9 GLN CB C 29.41 0.1 1 29 6 9 GLN N N 119.44 0.05 1 30 7 10 THR H H 8.03 0.01 1 31 7 10 THR CA C 59.92 0.1 1 32 7 10 THR CB C 69.33 0.1 1 33 7 10 THR N N 118.66 0.05 1 34 8 11 PRO CA C 63.06 0.1 1 35 8 11 PRO CB C 31.90 0.1 1 36 9 12 GLN H H 8.18 0.01 1 37 9 12 GLN CA C 55.59 0.1 1 38 9 12 GLN CB C 29.34 0.1 1 39 9 12 GLN N N 121.11 0.05 1 40 10 13 ARG H H 8.11 0.01 1 41 10 13 ARG CA C 55.84 0.1 1 42 10 13 ARG CB C 30.59 0.1 1 43 10 13 ARG N N 123.22 0.05 1 44 11 14 VAL H H 7.99 0.01 1 45 11 14 VAL CA C 62.02 0.1 1 46 11 14 VAL CB C 32.61 0.1 1 47 11 14 VAL N N 122.13 0.05 1 48 12 15 SER H H 8.12 0.01 1 49 12 15 SER CA C 58.25 0.1 1 50 12 15 SER CB C 63.62 0.1 1 51 12 15 SER N N 119.75 0.05 1 52 13 16 GLY H H 8.11 0.01 1 53 13 16 GLY CA C 45.01 0.1 1 54 13 16 GLY N N 110.94 0.05 1 55 14 17 LEU H H 7.80 0.01 1 56 14 17 LEU CA C 54.93 0.1 1 57 14 17 LEU CB C 42.01 0.1 1 58 14 17 LEU N N 121.44 0.05 1 59 15 18 GLN H H 8.20 0.01 1 60 15 18 GLN CA C 55.70 0.1 1 61 15 18 GLN CB C 29.19 0.1 1 62 15 18 GLN N N 121.11 0.05 1 63 16 19 GLY H H 8.15 0.01 1 64 16 19 GLY CA C 45.11 0.1 1 65 16 19 GLY N N 110.39 0.05 1 66 17 20 SER H H 7.96 0.01 1 67 17 20 SER CA C 58.50 0.1 1 68 17 20 SER CB C 63.48 0.1 1 69 17 20 SER N N 115.91 0.05 1 70 18 21 ASP H H 8.08 0.01 1 71 18 21 ASP CA C 54.50 0.1 1 72 18 21 ASP CB C 40.65 0.1 1 73 18 21 ASP N N 122.20 0.05 1 74 19 22 ALA H H 7.72 0.01 1 75 19 22 ALA CA C 52.90 0.1 1 76 19 22 ALA CB C 18.72 0.1 1 77 19 22 ALA N N 123.30 0.05 1 78 20 23 LEU H H 7.71 0.01 1 79 20 23 LEU CA C 55.23 0.1 1 80 20 23 LEU CB C 41.84 0.1 1 81 20 23 LEU N N 119.46 0.05 1 82 21 24 ASN H H 7.86 0.01 1 83 21 24 ASN CA C 53.22 0.1 1 84 21 24 ASN CB C 38.29 0.1 1 85 21 24 ASN N N 118.88 0.05 1 86 22 25 ILE H H 7.66 0.01 1 87 22 25 ILE CA C 61.53 0.1 1 88 22 25 ILE CB C 38.26 0.1 1 89 22 25 ILE N N 120.72 0.05 1 90 23 26 GLN H H 8.06 0.01 1 91 23 26 GLN CA C 55.96 0.1 1 92 23 26 GLN CB C 28.88 0.1 1 93 23 26 GLN N N 123.64 0.05 1 94 24 27 GLN H H 8.07 0.01 1 95 24 27 GLN CA C 55.92 0.1 1 96 24 27 GLN CB C 29.08 0.1 1 97 24 27 GLN N N 121.11 0.05 1 98 25 28 ASN H H 8.10 0.01 1 99 25 28 ASN CA C 53.24 0.1 1 100 25 28 ASN CB C 38.46 0.1 1 101 25 28 ASN N N 119.17 0.05 1 102 26 29 GLN H H 8.08 0.01 1 103 26 29 GLN CA C 55.95 0.1 1 104 26 29 GLN CB C 29.15 0.1 1 105 26 29 GLN N N 120.60 0.05 1 106 27 30 THR H H 7.93 0.01 1 107 27 30 THR CA C 61.72 0.1 1 108 27 30 THR CB C 69.60 0.1 1 109 27 30 THR N N 114.79 0.05 1 110 28 31 SER H H 8.05 0.01 1 111 28 31 SER CA C 58.46 0.1 1 112 28 31 SER CB C 63.52 0.1 1 113 28 31 SER N N 117.91 0.05 1 114 29 32 GLY H H 8.15 0.01 1 115 29 32 GLY CA C 45.10 0.1 1 116 29 32 GLY N N 110.94 0.05 1 117 30 33 GLY H H 7.92 0.01 1 118 30 33 GLY CA C 44.95 0.1 1 119 30 33 GLY N N 108.68 0.05 1 120 31 34 SER H H 7.92 0.01 1 121 31 34 SER CA C 58.22 0.1 1 122 31 34 SER CB C 63.54 0.1 1 123 31 34 SER N N 115.61 0.05 1 124 32 35 LEU H H 8.02 0.01 1 125 32 35 LEU CA C 55.30 0.1 1 126 32 35 LEU CB C 41.87 0.1 1 127 32 35 LEU N N 123.93 0.05 1 128 33 36 GLN H H 7.98 0.01 1 129 33 36 GLN CA C 55.48 0.1 1 130 33 36 GLN CB C 29.10 0.1 1 131 33 36 GLN N N 121.06 0.05 1 132 34 37 ALA H H 8.01 0.01 1 133 34 37 ALA CA C 52.75 0.1 1 134 34 37 ALA CB C 18.76 0.1 1 135 34 37 ALA N N 125.38 0.05 1 136 35 38 GLY H H 8.08 0.01 1 137 35 38 GLY CA C 45.11 0.1 1 138 35 38 GLY N N 108.37 0.05 1 139 36 39 GLN H H 7.80 0.01 1 140 36 39 GLN CA C 55.63 0.1 1 141 36 39 GLN CB C 29.25 0.1 1 142 36 39 GLN N N 119.50 0.05 1 143 37 40 GLN H H 8.16 0.01 1 144 37 40 GLN CA C 55.79 0.1 1 145 37 40 GLN CB C 29.18 0.1 1 146 37 40 GLN N N 121.79 0.05 1 147 38 41 LYS H H 8.14 0.01 1 148 38 41 LYS CA C 55.99 0.1 1 149 38 41 LYS CB C 32.90 0.1 1 150 38 41 LYS N N 123.27 0.05 1 151 39 42 GLU H H 8.22 0.01 1 152 39 42 GLU CA C 56.80 0.1 1 153 39 42 GLU CB C 29.87 0.1 1 154 39 42 GLU N N 122.69 0.05 1 155 40 43 GLY H H 8.18 0.01 1 156 40 43 GLY CA C 45.08 0.1 1 157 40 43 GLY N N 110.35 0.05 1 158 41 44 GLU H H 7.84 0.01 1 159 41 44 GLU CA C 56.56 0.1 1 160 41 44 GLU CB C 30.03 0.1 1 161 41 44 GLU N N 120.38 0.05 1 162 42 45 GLN H H 8.23 0.01 1 163 42 45 GLN CA C 55.72 0.1 1 164 42 45 GLN CB C 28.89 0.1 1 165 42 45 GLN N N 121.08 0.05 1 166 43 46 ASN H H 8.16 0.01 1 167 43 46 ASN CA C 53.23 0.1 1 168 43 46 ASN CB C 38.43 0.1 1 169 43 46 ASN N N 119.56 0.05 1 170 44 47 GLN H H 8.08 0.01 1 171 44 47 GLN CA C 55.97 0.1 1 172 44 47 GLN CB C 28.96 0.1 1 173 44 47 GLN N N 120.60 0.05 1 174 45 48 GLN H H 8.11 0.01 1 175 45 48 GLN CA C 56.05 0.1 1 176 45 48 GLN CB C 29.03 0.1 1 177 45 48 GLN N N 120.78 0.05 1 178 46 49 THR H H 7.87 0.01 1 179 46 49 THR CA C 62.19 0.1 1 180 46 49 THR CB C 69.42 0.1 1 181 46 49 THR N N 115.31 0.05 1 182 47 50 GLN H H 8.09 0.01 1 183 47 50 GLN CA C 56.02 0.1 1 184 47 50 GLN CB C 28.99 0.1 1 185 47 50 GLN N N 122.32 0.05 1 186 48 51 GLN H H 8.08 0.01 1 187 48 51 GLN CA C 55.97 0.1 1 188 48 51 GLN CB C 29.10 0.1 1 189 48 51 GLN N N 121.33 0.05 1 190 49 52 GLN H H 8.05 0.01 1 191 49 52 GLN CA C 55.91 0.1 1 192 49 52 GLN CB C 29.12 0.1 1 193 49 52 GLN N N 121.38 0.05 1 194 50 53 GLN H H 8.07 0.01 1 195 50 53 GLN CA C 55.78 0.1 1 196 50 53 GLN CB C 29.14 0.1 1 197 50 53 GLN N N 121.77 0.05 1 198 51 54 ILE H H 7.88 0.01 1 199 51 54 ILE CA C 60.95 0.1 1 200 51 54 ILE CB C 38.23 0.1 1 201 51 54 ILE N N 122.77 0.05 1 202 52 55 LEU H H 7.96 0.01 1 203 52 55 LEU CA C 54.72 0.1 1 204 52 55 LEU CB C 42.06 0.1 1 205 52 55 LEU N N 126.72 0.05 1 206 53 56 ILE H H 7.83 0.01 1 207 53 56 ILE CA C 60.49 0.1 1 208 53 56 ILE CB C 38.16 0.1 1 209 53 56 ILE N N 123.12 0.05 1 210 54 57 GLN H H 8.15 0.01 1 211 54 57 GLN CA C 53.37 0.1 1 212 54 57 GLN CB C 28.53 0.1 1 213 54 57 GLN N N 126.32 0.05 1 214 55 58 PRO CA C 62.93 0.1 1 215 55 58 PRO CB C 31.91 0.1 1 216 56 59 GLN H H 8.19 0.01 1 217 56 59 GLN CA C 55.48 0.1 1 218 56 59 GLN CB C 29.13 0.1 1 219 56 59 GLN N N 120.45 0.05 1 220 57 60 LEU H H 7.98 0.01 1 221 57 60 LEU CA C 54.83 0.1 1 222 57 60 LEU CB C 41.99 0.1 1 223 57 60 LEU N N 124.02 0.05 1 224 58 61 VAL H H 7.86 0.01 1 225 58 61 VAL CA C 62.03 0.1 1 226 58 61 VAL CB C 32.51 0.1 1 227 58 61 VAL N N 122.13 0.05 1 228 59 62 GLN H H 8.26 0.01 1 229 59 62 GLN CA C 55.74 0.1 1 230 59 62 GLN CB C 29.16 0.1 1 231 59 62 GLN N N 125.10 0.05 1 232 60 63 GLY H H 8.22 0.01 1 233 60 63 GLY CA C 45.13 0.1 1 234 60 63 GLY N N 110.90 0.05 1 235 61 64 GLY H H 8.00 0.01 1 236 61 64 GLY CA C 45.12 0.1 1 237 61 64 GLY N N 108.31 0.05 1 238 62 65 GLN H H 7.96 0.01 1 239 62 65 GLN CA C 55.78 0.1 1 240 62 65 GLN CB C 29.21 0.1 1 241 62 65 GLN N N 119.81 0.05 1 242 63 66 ALA H H 8.03 0.01 1 243 63 66 ALA CA C 52.50 0.1 1 244 63 66 ALA CB C 18.73 0.1 1 245 63 66 ALA N N 125.12 0.05 1 246 64 67 LEU H H 7.80 0.01 1 247 64 67 LEU CA C 55.05 0.1 1 248 64 67 LEU N N 121.15 0.05 1 249 65 68 GLN CA C 55.72 0.1 1 250 65 68 GLN CB C 29.12 0.1 1 251 66 69 ALA H H 7.91 0.01 1 252 66 69 ALA CA C 52.46 0.1 1 253 66 69 ALA CB C 18.72 0.1 1 254 66 69 ALA N N 124.85 0.05 1 255 67 70 LEU H H 7.84 0.01 1 256 67 70 LEU CA C 55.25 0.1 1 257 67 70 LEU CB C 41.90 0.1 1 258 67 70 LEU N N 121.12 0.05 1 259 68 71 GLN H H 7.92 0.01 1 260 68 71 GLN CA C 55.22 0.1 1 261 68 71 GLN CB C 29.23 0.1 1 262 68 71 GLN N N 120.90 0.05 1 263 69 72 ALA H H 7.93 0.01 1 264 69 72 ALA CA C 51.94 0.1 1 265 69 72 ALA CB C 19.03 0.1 1 266 69 72 ALA N N 125.47 0.05 1 267 70 73 ALA H H 7.95 0.01 1 268 70 73 ALA CA C 50.28 0.1 1 269 70 73 ALA CB C 17.63 0.1 1 270 70 73 ALA N N 124.89 0.05 1 271 71 74 PRO CA C 62.64 0.1 1 272 71 74 PRO CB C 31.82 0.1 1 273 72 75 LEU H H 8.11 0.01 1 274 72 75 LEU CA C 55.04 0.1 1 275 72 75 LEU CB C 41.79 0.1 1 276 72 75 LEU N N 122.37 0.05 1 277 73 76 SER H H 7.97 0.01 1 278 73 76 SER CA C 58.39 0.1 1 279 73 76 SER CB C 63.53 0.1 1 280 73 76 SER N N 116.19 0.05 1 281 74 77 GLY H H 8.12 0.01 1 282 74 77 GLY CA C 45.06 0.1 1 283 74 77 GLY N N 110.61 0.05 1 284 75 78 GLN H H 7.82 0.01 1 285 75 78 GLN CA C 55.50 0.1 1 286 75 78 GLN CB C 29.33 0.1 1 287 75 78 GLN N N 119.50 0.05 1 288 76 79 THR H H 7.84 0.01 1 289 76 79 THR CA C 61.64 0.1 1 290 76 79 THR CB C 69.71 0.1 1 291 76 79 THR N N 115.53 0.05 1 292 77 80 PHE H H 8.00 0.01 1 293 77 80 PHE CA C 57.39 0.1 1 294 77 80 PHE CB C 39.61 0.1 1 295 77 80 PHE N N 122.42 0.05 1 296 78 81 THR H H 7.83 0.01 1 297 78 81 THR CA C 61.53 0.1 1 298 78 81 THR CB C 69.61 0.1 1 299 78 81 THR N N 116.11 0.05 1 300 79 82 THR H H 7.87 0.01 1 301 79 82 THR CA C 61.70 0.1 1 302 79 82 THR CB C 69.49 0.1 1 303 79 82 THR N N 116.90 0.05 1 304 80 83 GLN H H 8.09 0.01 1 305 80 83 GLN CA C 55.38 0.1 1 306 80 83 GLN CB C 29.40 0.1 1 307 80 83 GLN N N 122.39 0.05 1 308 81 84 ALA H H 8.05 0.01 1 309 81 84 ALA CA C 52.38 0.1 1 310 81 84 ALA CB C 18.96 0.1 1 311 81 84 ALA N N 125.70 0.05 1 312 82 85 ILE H H 7.85 0.01 1 313 82 85 ILE CA C 60.85 0.1 1 314 82 85 ILE CB C 38.60 0.1 1 315 82 85 ILE N N 120.51 0.05 1 316 83 86 SER H H 8.13 0.01 1 317 83 86 SER CA C 57.82 0.1 1 318 83 86 SER CB C 63.68 0.1 1 319 83 86 SER N N 120.73 0.05 1 320 84 87 GLN H H 8.32 0.01 1 321 84 87 GLN CA C 56.49 0.1 1 322 84 87 GLN CB C 28.85 0.1 1 323 84 87 GLN N N 122.68 0.05 1 324 85 88 GLU H H 8.14 0.01 1 325 85 88 GLU CA C 57.52 0.1 1 326 85 88 GLU CB C 29.67 0.1 1 327 85 88 GLU N N 121.11 0.05 1 328 86 89 THR H H 7.77 0.01 1 329 86 89 THR CA C 62.95 0.1 1 330 86 89 THR CB C 69.10 0.1 1 331 86 89 THR N N 116.00 0.05 1 332 87 90 LEU H H 7.85 0.01 1 333 87 90 LEU CA C 56.18 0.1 1 334 87 90 LEU CB C 41.69 0.1 1 335 87 90 LEU N N 123.67 0.05 1 336 88 91 GLN H H 7.95 0.01 1 337 88 91 GLN CA C 56.42 0.1 1 338 88 91 GLN CB C 28.87 0.1 1 339 88 91 GLN N N 119.70 0.05 1 340 89 92 ASN H H 7.89 0.01 1 341 89 92 ASN CA C 53.64 0.1 1 342 89 92 ASN CB C 38.15 0.1 1 343 89 92 ASN N N 118.82 0.05 1 344 90 93 LEU H H 7.83 0.01 1 345 90 93 LEU CA C 55.90 0.1 1 346 90 93 LEU CB C 41.79 0.1 1 347 90 93 LEU N N 122.00 0.05 1 348 91 94 GLN H H 7.84 0.01 1 349 91 94 GLN CA C 56.09 0.1 1 350 91 94 GLN CB C 28.63 0.1 1 351 91 94 GLN N N 119.80 0.05 1 352 92 95 LEU H H 7.69 0.01 1 353 92 95 LEU CA C 55.26 0.1 1 354 92 95 LEU CB C 41.96 0.1 1 355 92 95 LEU N N 122.06 0.05 1 356 93 96 GLN H H 7.82 0.01 1 357 93 96 GLN CA C 55.37 0.1 1 358 93 96 GLN CB C 29.20 0.1 1 359 93 96 GLN N N 119.97 0.05 1 360 94 97 ALA H H 7.85 0.01 1 361 94 97 ALA CA C 52.21 0.1 1 362 94 97 ALA CB C 18.95 0.1 1 363 94 97 ALA N N 125.03 0.05 1 364 95 98 VAL H H 7.87 0.01 1 365 95 98 VAL CA C 59.75 0.1 1 366 95 98 VAL CB C 32.28 0.1 1 367 95 98 VAL N N 121.43 0.05 1 368 96 99 PRO CA C 63.01 0.1 1 369 96 99 PRO CB C 31.92 0.1 1 370 97 100 ASN H H 8.30 0.01 1 371 97 100 ASN CA C 53.33 0.1 1 372 97 100 ASN CB C 38.47 0.1 1 373 97 100 ASN N N 118.95 0.05 1 374 98 101 SER H H 7.95 0.01 1 375 98 101 SER CA C 58.07 0.1 1 376 98 101 SER CB C 63.67 0.1 1 377 98 101 SER N N 115.82 0.05 1 378 99 102 GLY H H 7.90 0.01 1 379 99 102 GLY CA C 44.33 0.1 1 380 99 102 GLY N N 110.65 0.05 1 381 100 103 PRO CA C 62.60 0.1 1 382 100 103 PRO CB C 32.06 0.1 1 383 101 104 ILE H H 7.98 0.01 1 384 101 104 ILE CA C 60.94 0.1 1 385 101 104 ILE CB C 38.31 0.1 1 386 101 104 ILE N N 121.56 0.05 1 387 102 105 ILE H H 8.00 0.01 1 388 102 105 ILE CA C 60.23 0.1 1 389 102 105 ILE CB C 38.36 0.1 1 390 102 105 ILE N N 127.20 0.05 1 391 106 109 PRO CA C 62.65 0.1 1 392 106 109 PRO CB C 31.75 0.1 1 393 107 110 THR H H 8.07 0.01 1 394 107 110 THR CA C 61.67 0.1 1 395 107 110 THR CB C 70.04 0.1 1 396 107 110 THR N N 116.20 0.05 1 397 108 111 VAL H H 8.00 0.01 1 398 108 111 VAL CA C 61.75 0.1 1 399 108 111 VAL CB C 32.55 0.1 1 400 108 111 VAL N N 123.78 0.05 1 401 109 112 GLY H H 8.11 0.01 1 402 109 112 GLY CA C 44.31 0.1 1 403 109 112 GLY N N 113.69 0.05 1 404 110 113 PRO CA C 63.74 0.1 1 405 110 113 PRO CB C 31.66 0.1 1 406 111 114 ASN H H 8.12 0.01 1 407 111 114 ASN CA C 52.73 0.1 1 408 111 114 ASN CB C 38.15 0.1 1 409 111 114 ASN N N 116.46 0.05 1 410 112 115 GLY H H 7.82 0.01 1 411 112 115 GLY CA C 45.24 0.1 1 412 112 115 GLY N N 107.93 0.05 1 413 113 116 GLN H H 7.62 0.01 1 414 113 116 GLN CA C 55.40 0.1 1 415 113 116 GLN CB C 29.15 0.1 1 416 113 116 GLN N N 119.72 0.05 1 417 114 117 VAL H H 8.08 0.01 1 418 114 117 VAL CA C 62.30 0.1 1 419 114 117 VAL CB C 32.54 0.1 1 420 114 117 VAL N N 123.41 0.05 1 421 115 118 SER CB C 64.08 0.1 1 422 116 119 TRP H H 8.13 0.01 1 423 116 119 TRP CA C 57.85 0.1 1 424 116 119 TRP CB C 29.49 0.1 1 425 116 119 TRP N N 122.78 0.05 1 426 117 120 GLN CA C 55.43 0.1 1 427 117 120 GLN CB C 29.55 0.1 1 428 118 121 THR H H 7.83 0.01 1 429 118 121 THR CA C 58.65 0.1 1 430 118 121 THR CB C 70.19 0.1 1 431 118 121 THR N N 116.45 0.05 1 432 122 125 GLN CA C 56.30 0.1 1 433 122 125 GLN CB C 28.92 0.1 1 434 123 126 ASN H H 7.96 0.01 1 435 123 126 ASN CA C 53.28 0.1 1 436 123 126 ASN CB C 38.33 0.1 1 437 123 126 ASN N N 118.77 0.05 1 438 124 127 LEU H H 7.77 0.01 1 439 124 127 LEU CA C 55.30 0.1 1 440 124 127 LEU CB C 41.93 0.1 1 441 124 127 LEU N N 121.81 0.05 1 442 125 128 GLN CA C 55.60 0.1 1 443 125 128 GLN CB C 28.91 0.1 1 444 126 129 VAL H H 7.72 0.01 1 445 126 129 VAL CA C 62.25 0.1 1 446 126 129 VAL CB C 32.49 0.1 1 447 126 129 VAL N N 121.16 0.05 1 448 127 130 GLN H H 8.10 0.01 1 449 127 130 GLN CA C 55.41 0.1 1 450 127 130 GLN CB C 29.26 0.1 1 451 127 130 GLN N N 123.74 0.05 1 452 128 131 ASN H H 8.19 0.01 1 453 128 131 ASN CA C 51.06 0.1 1 454 128 131 ASN CB C 38.43 0.1 1 455 128 131 ASN N N 120.71 0.05 1 456 129 132 PRO CA C 63.49 0.1 1 457 129 132 PRO CB C 31.83 0.1 1 458 130 133 GLN CA C 55.47 0.1 1 459 130 133 GLN CB C 29.03 0.1 1 460 131 134 ALA H H 7.83 0.01 1 461 131 134 ALA CA C 52.40 0.1 1 462 131 134 ALA CB C 18.94 0.1 1 463 131 134 ALA N N 124.96 0.05 1 464 132 135 GLN H H 8.02 0.01 1 465 132 135 GLN CA C 55.48 0.1 1 466 132 135 GLN CB C 29.27 0.1 1 467 132 135 GLN N N 119.45 0.05 1 468 133 136 THR H H 7.92 0.01 1 469 133 136 THR CA C 61.92 0.1 1 470 133 136 THR CB C 69.55 0.1 1 471 133 136 THR N N 116.78 0.05 1 472 134 137 ILE H H 7.96 0.01 1 473 134 137 ILE CA C 60.79 0.1 1 474 134 137 ILE CB C 38.61 0.1 1 475 134 137 ILE N N 124.38 0.05 1 476 135 138 THR H H 8.02 0.01 1 477 135 138 THR CA C 61.64 0.1 1 478 135 138 THR CB C 69.49 0.1 1 479 135 138 THR N N 120.61 0.05 1 480 136 139 LEU H H 8.04 0.01 1 481 136 139 LEU CA C 54.43 0.1 1 482 136 139 LEU CB C 42.19 0.1 1 483 136 139 LEU N N 126.12 0.05 1 484 137 140 ALA H H 7.99 0.01 1 485 137 140 ALA CA C 50.25 0.1 1 486 137 140 ALA CB C 17.79 0.1 1 487 137 140 ALA N N 126.69 0.05 1 488 138 141 PRO CA C 62.77 0.1 1 489 138 141 PRO CB C 31.94 0.1 1 490 139 142 MET H H 8.17 0.01 1 491 139 142 MET CA C 55.48 0.1 1 492 139 142 MET CB C 32.54 0.1 1 493 139 142 MET N N 120.65 0.05 1 494 140 143 GLN H H 8.10 0.01 1 495 140 143 GLN CA C 55.70 0.1 1 496 140 143 GLN CB C 29.30 0.1 1 497 140 143 GLN N N 121.78 0.05 1 498 141 144 GLY H H 8.15 0.01 1 499 141 144 GLY CA C 44.99 0.1 1 500 141 144 GLY N N 110.57 0.05 1 501 142 145 VAL H H 7.65 0.01 1 502 142 145 VAL CA C 61.91 0.1 1 503 142 145 VAL CB C 32.65 0.1 1 504 142 145 VAL N N 119.07 0.05 1 505 143 146 SER H H 8.12 0.01 1 506 143 146 SER CA C 57.88 0.1 1 507 143 146 SER CB C 63.41 0.1 1 508 143 146 SER N N 119.80 0.05 1 509 144 147 LEU H H 8.09 0.01 1 510 144 147 LEU CA C 55.17 0.1 1 511 144 147 LEU CB C 41.96 0.1 1 512 144 147 LEU N N 124.57 0.05 1 513 145 148 GLY H H 8.09 0.01 1 514 145 148 GLY CA C 45.00 0.1 1 515 145 148 GLY N N 109.42 0.05 1 516 146 149 GLN H H 7.85 0.01 1 517 146 149 GLN CA C 55.29 0.1 1 518 146 149 GLN CB C 29.44 0.1 1 519 146 149 GLN N N 119.49 0.05 1 520 147 150 THR H H 8.05 0.01 1 521 147 150 THR CA C 59.79 0.1 1 522 147 150 THR CB C 69.38 0.1 1 523 147 150 THR N N 118.51 0.05 1 524 148 151 PRO CA C 63.53 0.1 1 525 148 151 PRO CB C 31.82 0.1 1 526 149 152 GLY H H 8.23 0.01 1 527 149 152 GLY CA C 44.98 0.1 1 528 149 152 GLY N N 109.85 0.05 1 529 150 153 GLY H H 7.91 0.01 1 530 150 153 GLY CA C 44.93 0.1 1 531 150 153 GLY N N 108.70 0.05 1 532 151 154 THR H H 7.83 0.01 1 533 151 154 THR CA C 61.52 0.1 1 534 151 154 THR CB C 69.83 0.1 1 535 151 154 THR N N 113.86 0.05 1 536 152 155 LEU H H 8.07 0.01 1 537 152 155 LEU CA C 55.25 0.1 1 538 152 155 LEU CB C 41.89 0.1 1 539 152 155 LEU N N 124.51 0.05 1 540 153 156 GLU H H 8.00 0.01 1 541 153 156 GLU CA C 56.39 0.1 1 542 153 156 GLU CB C 29.95 0.1 1 543 153 156 GLU N N 121.32 0.05 1 544 154 157 ASP H H 7.85 0.01 1 545 154 157 ASP CA C 54.03 0.1 1 546 154 157 ASP CB C 40.84 0.1 1 547 154 157 ASP N N 120.89 0.05 1 548 155 158 TYR H H 7.70 0.01 1 549 155 158 TYR CA C 57.92 0.1 1 550 155 158 TYR CB C 38.37 0.1 1 551 155 158 TYR N N 120.82 0.05 1 552 156 159 LYS H H 7.71 0.01 1 553 156 159 LYS CA C 55.64 0.1 1 554 156 159 LYS CB C 33.20 0.1 1 555 156 159 LYS N N 124.07 0.05 1 556 157 160 ASP H H 7.93 0.01 1 557 157 160 ASP CA C 54.26 0.1 1 558 157 160 ASP CB C 40.87 0.1 1 559 157 160 ASP N N 121.60 0.05 1 560 158 161 ASP H H 7.93 0.01 1 561 158 161 ASP CA C 54.34 0.1 1 562 158 161 ASP CB C 40.83 0.1 1 563 158 161 ASP N N 120.46 0.05 1 564 160 163 ASP CA C 54.30 0.1 1 565 160 163 ASP CB C 40.65 0.1 1 566 161 164 LYS H H 7.94 0.01 1 567 161 164 LYS CA C 56.52 0.1 1 568 161 164 LYS CB C 32.01 0.1 1 569 161 164 LYS N N 121.15 0.05 1 570 162 165 GLY H H 8.04 0.01 1 571 162 165 GLY CA C 45.23 0.1 1 572 162 165 GLY N N 108.64 0.05 1 573 163 166 SER H H 7.75 0.01 1 574 163 166 SER CA C 58.38 0.1 1 575 163 166 SER CB C 63.32 0.1 1 576 163 166 SER N N 115.21 0.05 1 577 164 167 HIS H H 7.96 0.01 1 578 164 167 HIS CA C 55.90 0.1 1 579 164 167 HIS CB C 30.05 0.1 1 580 164 167 HIS N N 120.61 0.05 1 581 165 168 HIS H H 7.75 0.01 1 582 165 168 HIS CA C 55.96 0.1 1 583 165 168 HIS CB C 30.07 0.1 1 584 165 168 HIS N N 119.71 0.05 1 585 168 171 HIS CA C 55.80 0.1 1 586 168 171 HIS CB C 30.22 0.1 1 587 169 172 HIS H H 7.71 0.01 1 588 169 172 HIS CA C 57.19 0.1 1 589 169 172 HIS CB C 30.22 0.1 1 590 169 172 HIS N N 125.38 0.05 1 stop_ save_