data_4128 #Corrected using PDB structure: 1R1TA # #N.B. (Observed* = Observed shift + Offset correction) # #The average CS difference between predicted and observed: #HA CA CB CO N HN #N/A -0.29 N/A N/A -0.47 0.01 # #bmr4128.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4128.str file): #HA CA CB CO N HN #N/A -0.29 N/A N/A -0.47 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN # N/A +/-0.10 N/A N/A +/-0.36 +/-0.06 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #N/A 0.978 N/A N/A 0.771 0.668 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #N/A 0.511 N/A N/A 1.764 0.282 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Backbone Assignments of the Cyanobacterial Transcriptional Factor, SmtB, that Senses the Zinc Concentration in the Cell ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Morita Hayato E. . 2 Kosada Takashi . . 3 Yamazaki Toshio . . 4 Kyogoku Yoshimasa . . 5 Hayashi Hidenori . . stop_ _BMRB_accession_number 4128 _BMRB_flat_file_name bmr4128.str _Entry_type new _Submission_date 1998-03-23 _Accession_date 1998-03-28 _Entry_origination author _NMR_STAR_version 2.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 116 '13C chemical shifts' 119 '15N chemical shifts' 116 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Morita, H., Kosada, T., Yamazaki, T., Kyogoku, Y., Hayashi, H., "NMR Backbone Assignments of the Cyanobacterial Transcriptional Factor, SmtB, that Senses the Zinc Concentration in the Cell," J. Biomol. NMR 12, 453-454 (1998). ; _Citation_title ; NMR Backbone Assignments of the Cyanobacterial Transcriptional Factor, SmtB, that Senses the Zinc Concentration in the Cell ; _Citation_status published _Citation_type journal loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Morita Hayato E. . 2 Kosada Takashi . . 3 Yamazaki Toshio . . 4 Kyogoku Yoshimasa . . 5 Hayashi Hidenori . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of Biomolecular NMR' _Journal_volume 12 _Journal_issue . _Page_first 453 _Page_last 454 _Year 1998 loop_ _Keyword SmtB NMR cyanobacteria 'transcriptional factor' 'heavy metal ion sensing' stop_ save_ ################################## # Molecular system description # ################################## save_system_SmtB_dimer _Saveframe_category molecular_system _Mol_system_name 'cyanobacterial metallothionein gene repressor' _Abbreviation_common 'SmtB dimer' loop_ _Mol_system_component_name _Mol_label 'SmtB subunit one' $SmtB 'SmtB subunit two' $SmtB stop_ _System_molecular_weight 26790 _System_physical_state native _System_oligomer_state dimer _System_type simple _System_paramagnetic no loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'SmtB subunit one' 1 'SmtB subunit two' stop_ loop_ _Biological_function 'repressor of the cyanobacterial metallothionein gene' stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1SMT "B Chain B, Smtb Repressor From Synechococcus Pcc7942" . stop_ save_ ######################## # Monomeric polymers # ######################## save_SmtB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'cyanobacterial metallothionein gene repressor' _Name_variant . _Abbreviation_common 'SmtB' _Molecular_mass 13395.2 ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; TKPVLQDGETVVCQGTHAAI ASELQAIAPEVAQSLAEFFA VLADPNRLRLLSLLARSELC VGDLAQAIGVSESAVSHQLR SLRNLRLVSYRKQGRHVYYQ LQDHHIVALYQNALDHLQEC R ; loop_ _Residue_seq_code _Residue_label 1 THR 2 LYS 3 PRO 4 VAL 5 LEU 6 GLN 7 ASP 8 GLY 9 GLU 10 THR 11 VAL 12 VAL 13 CYS 14 GLN 15 GLY 16 THR 17 HIS 18 ALA 19 ALA 20 ILE 21 ALA 22 SER 23 GLU 24 LEU 25 GLN 26 ALA 27 ILE 28 ALA 29 PRO 30 GLU 31 VAL 32 ALA 33 GLN 34 SER 35 LEU 36 ALA 37 GLU 38 PHE 39 PHE 40 ALA 41 VAL 42 LEU 43 ALA 44 ASP 45 PRO 46 ASN 47 ARG 48 LEU 49 ARG 50 LEU 51 LEU 52 SER 53 LEU 54 LEU 55 ALA 56 ARG 57 SER 58 GLU 59 LEU 60 CYS 61 VAL 62 GLY 63 ASP 64 LEU 65 ALA 66 GLN 67 ALA 68 ILE 69 GLY 70 VAL 71 SER 72 GLU 73 SER 74 ALA 75 VAL 76 SER 77 HIS 78 GLN 79 LEU 80 ARG 81 SER 82 LEU 83 ARG 84 ASN 85 LEU 86 ARG 87 LEU 88 VAL 89 SER 90 TYR 91 ARG 92 LYS 93 GLN 94 GLY 95 ARG 96 HIS 97 VAL 98 TYR 99 TYR 100 GLN 101 LEU 102 GLN 103 ASP 104 HIS 105 HIS 106 ILE 107 VAL 108 ALA 109 LEU 110 TYR 111 GLN 112 ASN 113 ALA 114 LEU 115 ASP 116 HIS 117 LEU 118 GLN 119 GLU 120 CYS 121 ARG stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-07-16 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 1R1T "A Chain A, Crystal Structure Of TheCyanobacterial Metallothionein Repressor Smtb In TheApo-Form" 99.18 122 100 100 2e-62 PDB 1R23 "A Chain A, Crystal Structure Of TheCyanobacterial Metallothionein Repressor Smtb In TheZn1-Form (One Zn(Ii) Per Dimer)" 99.18 122 100 100 2e-62 PDB 1SMT "A Chain A, Smtb Repressor From SynechococcusPcc7942" 99.18 122 100 100 2e-62 PDB 1R22 "A Chain A, Crystal Structure Of TheCyanobacterial Metallothionein Repressor Smtb(C14sC61SC121S MUTANT) IN THE ZN2ALPHA5- Form" 99.18 122 98 98 7e-59 EMBL CAA45872.1 "SmtB [Synechococcus sp. PCC 7942]" 99.18 122 100 100 2e-62 GenBank AAT01612.1 "hypothetical metal-binding protein[Desulfovibrio desulfuricans]" 155.13 78 100 100 6e-35 GenBank AAT01609.1 "hypothetical metal-binding protein[Desulfomicrobium norvegicum]" 114.15 106 100 100 10e-44 GenBank AAT01611.1 "hypothetical metal-binding protein[Desulfovibrio vulgaris]" 114.15 106 100 100 10e-44 GenBank AAT01613.1 "hypothetical metal-binding protein[Desulfococcus multivorans]" 114.15 106 100 100 10e-44 PIR S31197 "smtB protein - Synechococcus sp. (strain PCC7942)" 99.18 122 100 100 2e-62 REF ZP_00164387.2 "COG0640: Predicted transcriptionalregulators [Synechococcus elongatus PCC 7942]" 99.18 122 100 100 2e-62 SWISS-PROT P30340 "SMTB_SYNP7 Transcriptional repressor smtB" 99.18 122 100 100 2e-62 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Genus _Species _Strain $SmtB Synechococcus 1140 Eubacteria Synechococcus PCC7942 . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name _Vendor_name _Gene_source $SmtB 'recombinant technology' 'E. coli' Escherichia coli BL21 plasmid pET-21d Novagen 'Synechococcus PCC7942' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $system_SmtB_dimer 0.6 mM '[U-15N];[U-13C,U-15N];[15N]-His;[15N]-Lys;[15N]-Arg;[15N]-Val;[15N]-Leu;[15N]-Cys' H2O 90 % . D2O 10 % . stop_ save_ ############################# # Purity of the molecules # ############################# save_sample_mol_purity _Saveframe_category sample_mol_purity _Sample_label $sample_one loop_ _Mol_label _Mol_purity_value _Mol_purity_value_units _Mol_purity_measurement_method $SmtB 95 % 'SDS gel electrophoresis' stop_ save_ ############################ # Computer software used # ############################ save_software_NMRPipe _Saveframe_category software _Name NMRPipe _Version 1.6 loop_ _Vendor NIH stop_ loop_ _Task 'peak picking and assignments' stop_ loop_ _Platform_vendor SGI stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment_SmtB _Saveframe_category NMR_applied_experiment _Experiment_name NMR_experiment_summary _Sample_label $sample_one _Details ; List of NMR experiments carried out in this study 2D_1H-15N_HSQC Three-dimensional experiments 3D_HNCACB 3D_CBCA(CO)NH 3D_HNCA 3D_HN(CO)CA ; save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.05 n/a temperature 313 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . DSS C 13 'methyl protons' ppm 0.0 . indirect 0.2514495 DSS N 15 'methyl protons' ppm 0.0 . indirect 0.1013291 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_one _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name 'SmtB subunit one' loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 PRO CA C 62.91 0.25 1 2 4 VAL H H 8.21 0.04 1 3 4 VAL CA C 62.21 0.25 1 4 4 VAL N N 120.21 0.05 1 5 5 LEU H H 8.29 0.04 1 6 5 LEU CA C 54.58 0.25 1 7 5 LEU N N 125.48 0.05 1 8 6 GLN H H 8.45 0.04 1 9 6 GLN CA C 55.51 0.25 1 10 6 GLN N N 121.07 0.05 1 11 7 ASP H H 8.42 0.04 1 12 7 ASP CA C 54.59 0.25 1 13 7 ASP N N 121.48 0.05 1 14 8 GLY H H 8.37 0.04 1 15 8 GLY CA C 45.31 0.25 1 16 8 GLY N N 108.73 0.05 1 17 9 GLU H H 8.28 0.04 1 18 9 GLU CA C 56.44 0.25 1 19 9 GLU N N 119.98 0.05 1 20 10 THR H H 8.26 0.04 1 21 10 THR CA C 62.09 0.25 1 22 10 THR N N 115.23 0.05 1 23 11 VAL H H 8.18 0.04 1 24 11 VAL CA C 62.09 0.25 1 25 11 VAL N N 122.71 0.05 1 26 12 VAL H H 8.23 0.04 1 27 12 VAL CA C 62.13 0.25 1 28 12 VAL N N 123.48 0.05 1 29 13 CYS H H 8.46 0.04 1 30 13 CYS CA C 58.31 0.25 1 31 13 CYS N N 122.89 0.05 1 32 14 GLN H H 8.57 0.04 1 33 14 GLN CA C 55.99 0.25 1 34 14 GLN N N 122.89 0.05 1 35 15 GLY H H 8.47 0.04 1 36 15 GLY CA C 45.21 0.25 1 37 15 GLY N N 109.53 0.05 1 38 16 THR H H 8.06 0.04 1 39 16 THR CA C 61.71 0.25 1 40 16 THR N N 113.11 0.05 1 41 17 HIS H H 8.49 0.04 1 42 17 HIS CA C 55.51 0.25 1 43 17 HIS N N 120.61 0.05 1 44 18 ALA H H 8.31 0.04 1 45 18 ALA CA C 52.23 0.25 1 46 18 ALA N N 124.88 0.05 1 47 19 ALA H H 8.31 0.04 1 48 19 ALA CA C 52.23 0.25 1 49 19 ALA N N 123.25 0.05 1 50 20 ILE H H 8.05 0.04 1 51 20 ILE CA C 60.81 0.25 1 52 20 ILE N N 119.20 0.05 1 53 21 ALA H H 8.37 0.04 1 54 21 ALA CA C 52.89 0.25 1 55 21 ALA N N 126.93 0.05 1 56 22 SER H H 8.15 0.04 1 57 22 SER CA C 58.61 0.25 1 58 22 SER N N 113.66 0.05 1 59 23 GLU H H 8.39 0.04 1 60 23 GLU CA C 56.45 0.25 1 61 23 GLU N N 121.23 0.05 1 62 24 LEU H H 8.05 0.04 1 63 24 LEU CA C 54.59 0.25 1 64 24 LEU N N 121.93 0.05 1 65 25 GLN H H 7.99 0.04 1 66 25 GLN CA C 54.59 0.25 1 67 25 GLN N N 120.49 0.05 1 68 26 ALA H H 8.66 0.04 1 69 26 ALA CA C 50.80 0.25 1 70 26 ALA N N 126.00 0.05 1 71 27 ILE H H 7.79 0.04 1 72 27 ILE CA C 61.76 0.25 1 74 28 ALA H H 8.57 0.04 1 75 28 ALA CA C 50.66 0.25 1 76 28 ALA N N 126.21 0.05 1 77 29 PRO CA C 66.30 0.25 1 78 30 GLU H H 9.82 0.04 1 79 30 GLU CA C 59.73 0.25 1 80 30 GLU N N 116.43 0.05 1 81 31 VAL H H 7.12 0.04 1 82 31 VAL CA C 65.06 0.25 1 83 31 VAL N N 122.23 0.05 1 84 32 ALA H H 8.39 0.04 1 85 32 ALA CA C 55.56 0.25 1 86 32 ALA N N 121.91 0.05 1 87 33 GLN H H 8.43 0.04 1 88 33 GLN CA C 58.99 0.25 1 89 33 GLN N N 116.39 0.05 1 90 34 SER H H 7.66 0.04 1 91 34 SER CA C 61.66 0.25 1 92 34 SER N N 115.56 0.05 1 93 35 LEU H H 8.70 0.04 1 94 35 LEU CA C 57.36 0.25 1 95 35 LEU N N 123.02 0.05 1 96 36 ALA H H 8.54 0.04 1 97 36 ALA CA C 55.99 0.25 1 98 36 ALA N N 122.13 0.05 1 99 37 GLU H H 8.02 0.04 1 100 37 GLU CA C 58.80 0.25 1 101 37 GLU N N 116.31 0.05 1 102 38 PHE H H 7.66 0.04 1 103 38 PHE CA C 60.20 0.25 1 104 38 PHE N N 120.40 0.05 1 105 39 PHE H H 8.38 0.04 1 106 39 PHE CA C 61.61 0.25 1 107 39 PHE N N 117.10 0.05 1 108 40 ALA H H 8.24 0.04 1 109 40 ALA CA C 54.91 0.25 1 110 40 ALA N N 118.42 0.05 1 111 41 VAL H H 7.56 0.04 1 112 41 VAL CA C 64.42 0.25 1 113 41 VAL N N 116.74 0.05 1 114 42 LEU H H 6.91 0.04 1 115 42 LEU CA C 54.58 0.25 1 116 42 LEU N N 117.11 0.05 1 117 43 ALA H H 7.06 0.04 1 118 43 ALA CA C 51.29 0.25 1 120 44 ASP H H 8.15 0.04 1 121 44 ASP CA C 51.06 0.25 1 122 44 ASP N N 121.10 0.05 1 123 45 PRO CA C 64.89 0.25 1 124 46 ASN H H 8.13 0.04 1 125 46 ASN CA C 56.45 0.25 1 126 46 ASN N N 116.21 0.05 1 127 47 ARG H H 8.33 0.04 1 128 47 ARG CA C 60.21 0.25 1 129 47 ARG N N 120.99 0.05 1 130 48 LEU H H 8.03 0.04 1 131 48 LEU CA C 57.85 0.25 1 132 48 LEU N N 116.51 0.05 1 133 49 ARG H H 8.22 0.04 1 134 49 ARG CA C 60.67 0.25 1 135 49 ARG N N 118.84 0.05 1 136 50 LEU H H 7.54 0.04 1 137 50 LEU CA C 58.79 0.25 1 138 50 LEU N N 119.48 0.05 1 139 51 LEU H H 8.35 0.04 1 140 51 LEU CA C 58.33 0.25 1 141 51 LEU N N 117.79 0.05 1 142 52 SER H H 8.13 0.04 1 143 52 SER CA C 61.14 0.25 1 144 52 SER N N 111.93 0.05 1 145 53 LEU H H 7.13 0.04 1 146 53 LEU CA C 56.96 0.25 1 147 53 LEU N N 122.60 0.05 1 148 54 LEU H H 7.38 0.04 1 149 54 LEU CA C 55.04 0.25 1 150 54 LEU N N 117.44 0.05 1 151 55 ALA H H 8.00 0.04 1 152 55 ALA CA C 54.01 0.25 1 153 55 ALA N N 118.58 0.05 1 154 56 ARG H H 7.54 0.04 1 155 56 ARG CA C 56.45 0.25 1 156 56 ARG N N 114.25 0.05 1 157 57 SER H H 7.72 0.04 1 158 57 SER CA C 57.39 0.25 1 159 57 SER N N 112.40 0.05 1 160 58 GLU H H 8.11 0.04 1 161 58 GLU CA C 55.99 0.25 1 162 58 GLU N N 120.73 0.05 1 163 59 LEU H H 8.36 0.04 1 164 59 LEU CA C 54.11 0.25 1 165 59 LEU N N 124.43 0.05 1 166 60 CYS H H 9.18 0.04 1 167 60 CYS CA C 55.99 0.25 1 168 60 CYS N N 118.25 0.05 1 169 61 VAL H H 8.94 0.04 1 170 61 VAL CA C 67.23 0.25 1 171 61 VAL N N 121.13 0.05 1 172 62 GLY H H 8.76 0.04 1 173 62 GLY CA C 47.06 0.25 1 174 62 GLY N N 107.08 0.05 1 175 63 ASP H H 7.31 0.04 1 176 63 ASP CA C 56.92 0.25 1 177 63 ASP N N 121.47 0.05 1 178 64 LEU H H 7.88 0.04 1 179 64 LEU CA C 58.09 0.25 1 180 64 LEU N N 120.21 0.05 1 181 65 ALA H H 8.59 0.04 1 182 65 ALA CA C 55.51 0.25 1 183 65 ALA N N 119.32 0.05 1 184 66 GLN H H 7.74 0.04 1 185 66 GLN CA C 58.32 0.25 1 186 66 GLN N N 115.07 0.05 1 187 67 ALA H H 7.86 0.04 1 188 67 ALA CA C 54.58 0.25 1 189 67 ALA N N 119.57 0.05 1 190 68 ILE H H 7.76 0.04 1 191 68 ILE CA C 60.64 0.25 1 192 68 ILE N N 110.65 0.05 1 193 69 GLY H H 8.11 0.04 1 194 69 GLY CA C 46.61 0.25 1 195 69 GLY N N 111.00 0.05 1 196 70 VAL H H 7.64 0.04 1 197 70 VAL CA C 58.80 0.25 1 198 70 VAL N N 112.46 0.05 1 199 71 SER H H 8.25 0.04 1 200 71 SER CA C 57.58 0.25 1 201 71 SER N N 114.65 0.05 1 202 72 GLU H H 9.09 0.04 1 203 72 GLU CA C 60.44 0.25 1 204 72 GLU N N 120.71 0.05 1 205 73 SER H H 8.47 0.04 1 206 73 SER CA C 60.91 0.25 1 207 73 SER N N 113.65 0.05 1 208 74 ALA H H 7.86 0.04 1 209 74 ALA CA C 55.04 0.25 1 210 74 ALA N N 125.48 0.05 1 211 75 VAL H H 8.13 0.04 1 212 75 VAL CA C 66.11 0.25 1 213 75 VAL N N 118.18 0.05 1 214 76 SER H H 8.65 0.04 1 215 76 SER CA C 62.54 0.25 1 216 76 SER N N 116.79 0.05 1 217 77 HIS H H 8.43 0.04 1 218 77 HIS CA C 59.26 0.25 1 219 77 HIS N N 120.38 0.05 1 220 78 GLN H H 7.74 0.04 1 221 78 GLN CA C 58.51 0.25 1 222 78 GLN N N 118.56 0.05 1 223 79 LEU H H 8.70 0.04 1 224 79 LEU CA C 57.39 0.25 1 225 79 LEU N N 118.96 0.05 1 226 80 ARG H H 7.95 0.04 1 227 80 ARG CA C 59.73 0.25 1 228 80 ARG N N 119.95 0.05 1 229 81 SER H H 7.51 0.04 1 230 81 SER CA C 61.61 0.25 1 231 81 SER N N 113.93 0.05 1 232 82 LEU H H 7.90 0.04 1 233 82 LEU CA C 57.75 0.25 1 234 82 LEU N N 118.44 0.05 1 235 83 ARG H H 8.73 0.04 1 236 83 ARG CA C 58.80 0.25 1 237 83 ARG N N 122.36 0.05 1 238 84 ASN H H 8.27 0.04 1 239 84 ASN CA C 55.99 0.25 1 240 84 ASN N N 121.25 0.05 1 241 85 LEU H H 7.61 0.04 1 242 85 LEU CA C 54.58 0.25 1 243 85 LEU N N 117.63 0.05 1 244 86 ARG H H 8.23 0.04 1 245 86 ARG CA C 56.92 0.25 1 246 86 ARG N N 113.69 0.05 1 247 87 LEU H H 8.13 0.04 1 248 87 LEU CA C 55.61 0.25 1 249 87 LEU N N 111.93 0.05 1 250 88 VAL H H 7.10 0.04 1 251 88 VAL CA C 58.31 0.25 1 252 88 VAL N N 110.18 0.05 1 253 89 SER H H 9.14 0.04 1 254 89 SER CA C 56.21 0.25 1 255 89 SER N N 117.79 0.05 1 256 90 TYR H H 7.99 0.04 1 257 90 TYR CA C 55.03 0.25 1 258 90 TYR N N 115.45 0.05 1 259 91 ARG H H 8.88 0.04 1 260 91 ARG CA C 54.34 0.25 1 261 91 ARG N N 118.95 0.05 1 262 92 LYS H H 8.86 0.04 1 263 92 LYS CA C 55.51 0.25 1 264 92 LYS N N 123.65 0.05 1 265 93 GLN H H 8.84 0.04 1 266 93 GLN CA C 55.21 0.25 1 267 93 GLN N N 126.30 0.05 1 268 94 GLY H H 8.47 0.04 1 269 94 GLY CA C 45.21 0.25 1 270 94 GLY N N 109.53 0.05 1 271 95 ARG H H 8.49 0.04 1 272 95 ARG CA C 55.96 0.25 1 273 95 ARG N N 120.61 0.05 1 274 96 HIS H H 8.00 0.04 1 275 96 HIS CA C 55.46 0.25 1 276 96 HIS N N 118.03 0.05 1 277 97 VAL H H 8.22 0.04 1 278 97 VAL CA C 61.81 0.25 1 279 97 VAL N N 121.83 0.05 1 280 98 TYR H H 8.87 0.04 1 281 98 TYR CA C 56.92 0.25 1 282 98 TYR N N 124.65 0.05 1 283 99 TYR H H 9.15 0.04 1 284 99 TYR CA C 57.57 0.25 1 285 99 TYR N N 122.13 0.05 1 286 100 GLN H H 8.52 0.04 1 287 100 GLN CA C 53.91 0.25 1 288 100 GLN N N 113.35 0.05 1 289 101 LEU H H 8.81 0.04 1 290 101 LEU CA C 55.04 0.25 1 291 101 LEU N N 120.44 0.05 1 292 102 GLN H H 8.36 0.04 1 293 102 GLN CA C 57.86 0.25 1 294 102 GLN N N 120.93 0.05 1 295 103 ASP H H 7.26 0.04 1 296 103 ASP CA C 52.71 0.25 1 297 103 ASP N N 109.23 0.05 1 298 104 HIS H H 8.11 0.04 1 299 104 HIS CA C 57.86 0.25 1 300 104 HIS N N 120.19 0.05 1 301 105 HIS H H 8.42 0.04 1 302 105 HIS CA C 58.01 0.25 1 303 105 HIS N N 119.86 0.05 1 304 106 ILE H H 7.92 0.04 1 305 106 ILE CA C 63.01 0.25 1 306 106 ILE N N 117.12 0.05 1 307 107 VAL H H 6.99 0.04 1 308 107 VAL CA C 66.30 0.25 1 309 107 VAL N N 118.43 0.05 1 310 108 ALA H H 7.67 0.04 1 311 108 ALA CA C 54.78 0.25 1 312 108 ALA N N 119.88 0.05 1 313 109 LEU H H 8.39 0.04 1 314 109 LEU CA C 58.91 0.25 1 315 109 LEU N N 120.43 0.05 1 316 110 TYR H H 8.24 0.04 1 317 110 TYR CA C 61.61 0.25 1 318 110 TYR N N 120.55 0.05 1 319 111 GLN H H 8.44 0.04 1 320 111 GLN CA C 58.33 0.25 1 321 111 GLN N N 118.13 0.05 1 322 112 ASN H H 8.64 0.04 1 323 112 ASN CA C 56.92 0.25 1 324 112 ASN N N 115.81 0.05 1 325 113 ALA H H 8.22 0.04 1 326 113 ALA CA C 55.51 0.25 1 327 113 ALA N N 121.83 0.05 1 328 114 LEU H H 7.97 0.04 1 329 114 LEU CA C 57.86 0.25 1 330 114 LEU N N 118.33 0.05 1 331 115 ASP H H 8.53 0.04 1 332 115 ASP CA C 57.11 0.25 1 333 115 ASP N N 119.13 0.05 1 334 116 HIS H H 7.72 0.04 1 335 116 HIS CA C 59.09 0.25 1 336 116 HIS N N 116.79 0.05 1 337 117 LEU H H 7.75 0.04 1 338 117 LEU CA C 57.33 0.25 1 339 117 LEU N N 118.26 0.05 1 340 118 GLN H H 7.94 0.04 1 341 118 GLN CA C 57.39 0.25 1 342 118 GLN N N 116.15 0.05 1 343 119 GLU H H 7.64 0.04 1 344 119 GLU CA C 57.09 0.25 1 345 119 GLU N N 117.23 0.05 1 346 120 CYS H H 7.60 0.04 1 349 121 ARG H H 7.57 0.04 1 stop_ save_