data_15149 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HMGB1 Full Length backbone assignment ; _BMRB_accession_number 15149 _BMRB_flat_file_name bmr15149.str _Entry_type original _Submission_date 2007-02-26 _Accession_date 2007-02-26 _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 Mollica Luca . . 2 'De Marchis' Francesco . . 3 Spitaleri Andrea . . 4 Dallacosta Corrado . . 5 Zamai Moreno . . 6 Agresti Alessandra . . 7 Trisciuoglio Lisa . . 8 Bianchi Marco E. . 9 Musco Giovanna . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 152 "15N chemical shifts" 152 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-06-05 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 15148 'HMGB1 AB boxes + basic tail' stop_ _Original_release_date 2007-06-05 save_ ############################# # Citation for this entry # ############################# save_Citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Glycyrrhizin binds to high-mobility group box 1 protein and inhibits its cytokine activities' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17462578 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mollica Luca . . 2 'De Marchis' Francesco . . 3 Spitaleri Andrea . . 4 Dallacosta Corrado . . 5 Zamai Moreno . . 6 Agresti Alessandra . . 7 Trisciuoglio Lisa . . 8 Bianchi Marco E. . 9 Musco Giovanna . . stop_ _Journal_abbreviation 'Chem. Biol.' _Journal_volume 14 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 431 _Page_last 441 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'HMGB1 Full Length' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HMGB1 Full Length' $HMGB1_Full_Length stop_ _System_molecular_weight 24762.5 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HMGB1_Full_Length _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HMGB1_Full_Length _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 214 _Mol_residue_sequence ; GKGDPKKPRGKMSSYAFFVQ TCREEHKKKHPDASVNFSEF SKKCSERWKTMSAKEKGKFE DMAKADKARYEREMKTYIPP KGETKKKFKDPNAPKRPPSA FFLFCSEYRPKIKGEHPGLS IGDVAKKLGEMWNNTAADDK QPYEKKAAKLKEKYEKDIAA YRAKGKPDAAKKGVVKAEKS KKKKEEEDDEEDEEDEEEEE EEEDEDEEEDDDDE ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LYS 3 GLY 4 ASP 5 PRO 6 LYS 7 LYS 8 PRO 9 ARG 10 GLY 11 LYS 12 MET 13 SER 14 SER 15 TYR 16 ALA 17 PHE 18 PHE 19 VAL 20 GLN 21 THR 22 CYS 23 ARG 24 GLU 25 GLU 26 HIS 27 LYS 28 LYS 29 LYS 30 HIS 31 PRO 32 ASP 33 ALA 34 SER 35 VAL 36 ASN 37 PHE 38 SER 39 GLU 40 PHE 41 SER 42 LYS 43 LYS 44 CYS 45 SER 46 GLU 47 ARG 48 TRP 49 LYS 50 THR 51 MET 52 SER 53 ALA 54 LYS 55 GLU 56 LYS 57 GLY 58 LYS 59 PHE 60 GLU 61 ASP 62 MET 63 ALA 64 LYS 65 ALA 66 ASP 67 LYS 68 ALA 69 ARG 70 TYR 71 GLU 72 ARG 73 GLU 74 MET 75 LYS 76 THR 77 TYR 78 ILE 79 PRO 80 PRO 81 LYS 82 GLY 83 GLU 84 THR 85 LYS 86 LYS 87 LYS 88 PHE 89 LYS 90 ASP 91 PRO 92 ASN 93 ALA 94 PRO 95 LYS 96 ARG 97 PRO 98 PRO 99 SER 100 ALA 101 PHE 102 PHE 103 LEU 104 PHE 105 CYS 106 SER 107 GLU 108 TYR 109 ARG 110 PRO 111 LYS 112 ILE 113 LYS 114 GLY 115 GLU 116 HIS 117 PRO 118 GLY 119 LEU 120 SER 121 ILE 122 GLY 123 ASP 124 VAL 125 ALA 126 LYS 127 LYS 128 LEU 129 GLY 130 GLU 131 MET 132 TRP 133 ASN 134 ASN 135 THR 136 ALA 137 ALA 138 ASP 139 ASP 140 LYS 141 GLN 142 PRO 143 TYR 144 GLU 145 LYS 146 LYS 147 ALA 148 ALA 149 LYS 150 LEU 151 LYS 152 GLU 153 LYS 154 TYR 155 GLU 156 LYS 157 ASP 158 ILE 159 ALA 160 ALA 161 TYR 162 ARG 163 ALA 164 LYS 165 GLY 166 LYS 167 PRO 168 ASP 169 ALA 170 ALA 171 LYS 172 LYS 173 GLY 174 VAL 175 VAL 176 LYS 177 ALA 178 GLU 179 LYS 180 SER 181 LYS 182 LYS 183 LYS 184 LYS 185 GLU 186 GLU 187 GLU 188 ASP 189 ASP 190 GLU 191 GLU 192 ASP 193 GLU 194 GLU 195 ASP 196 GLU 197 GLU 198 GLU 199 GLU 200 GLU 201 GLU 202 GLU 203 GLU 204 ASP 205 GLU 206 ASP 207 GLU 208 GLU 209 GLU 210 ASP 211 ASP 212 ASP 213 ASP 214 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 11147 "HMG box domain" 77.10 173 100.00 100.00 9.28e-115 BMRB 15148 HMGB1_ABbtail 87.38 187 100.00 100.00 1.67e-128 BMRB 15502 HMGB1 100.00 214 100.00 100.00 1.51e-145 PDB 2YRQ "Solution Structure Of The Tandem Hmg Box Domain From Human High Mobility Group Protein B1" 77.10 173 100.00 100.00 9.28e-115 DBJ BAA09924 "HMG-1 [Homo sapiens]" 100.00 215 97.66 98.60 6.10e-141 DBJ BAC29902 "unnamed protein product [Mus musculus]" 100.00 215 100.00 100.00 1.16e-145 DBJ BAC34367 "unnamed protein product [Mus musculus]" 82.71 178 100.00 100.00 6.76e-123 DBJ BAC34773 "unnamed protein product [Mus musculus]" 100.00 215 99.07 99.07 1.40e-143 DBJ BAC38678 "unnamed protein product [Mus musculus]" 84.11 181 100.00 100.00 8.05e-125 EMBL CAA31110 "unnamed protein product [Homo sapiens]" 100.00 215 99.07 100.00 2.04e-144 EMBL CAA31284 "unnamed protein product [Bos taurus]" 100.00 215 98.60 100.00 1.06e-143 EMBL CAA56631 "high mobility group protein [Mus musculus]" 100.00 215 99.53 100.00 6.00e-145 EMBL CAA68441 "high mobility group protein [Cricetulus griseus]" 84.11 180 100.00 100.00 6.16e-118 EMBL CAA68526 "unnamed protein product [Rattus norvegicus]" 100.00 215 100.00 100.00 1.16e-145 GB AAA20508 "HMG-1 [Mus musculus]" 100.00 215 100.00 100.00 1.16e-145 GB AAA31050 "non-histone protein HMG1 [Sus scrofa]" 100.00 215 98.13 99.53 8.87e-143 GB AAA40729 "Amphoterin [Rattus norvegicus]" 100.00 215 100.00 100.00 1.16e-145 GB AAA57042 "high mobility group 1 protein [Mus musculus]" 100.00 215 99.53 99.53 1.28e-144 GB AAA64970 "HMG-1 [Homo sapiens]" 100.47 216 97.67 98.60 3.26e-140 PIR S29857 "nonhistone chromosomal protein HMG-1 - human" 100.47 216 97.67 98.60 3.26e-140 REF NP_001002937 "high mobility group protein B1 [Canis lupus familiaris]" 100.00 215 99.07 100.00 2.04e-144 REF NP_001004034 "high mobility group protein B1 [Sus scrofa]" 100.00 215 98.13 99.53 8.87e-143 REF NP_001075304 "high mobility group protein B1 [Equus caballus]" 100.00 215 99.07 100.00 2.04e-144 REF NP_001102843 "high mobility group box 1 like [Rattus norvegicus]" 99.53 214 98.12 99.53 3.08e-142 REF NP_001162380 "high mobility group protein B1 [Papio anubis]" 100.00 215 99.07 100.00 2.04e-144 SP A9RA84 "RecName: Full=High mobility group protein B1; AltName: Full=High mobility group protein 1; Short=HMG-1" 100.00 215 99.07 100.00 2.04e-144 SP B0CM99 "RecName: Full=High mobility group protein B1; AltName: Full=High mobility group protein 1; Short=HMG-1" 100.00 215 99.07 100.00 2.04e-144 SP B1MTB0 "RecName: Full=High mobility group protein B1; AltName: Full=High mobility group protein 1; Short=HMG-1" 100.00 215 99.07 100.00 2.04e-144 SP P07156 "RecName: Full=High mobility group protein B1; AltName: Full=High mobility group protein 1; Short=HMG-1" 84.11 180 100.00 100.00 6.16e-118 SP P09429 "RecName: Full=High mobility group protein B1; AltName: Full=High mobility group protein 1; Short=HMG-1" 100.00 215 99.07 100.00 2.04e-144 TPG DAA21468 "TPA: high-mobility group box 1-like [Bos taurus]" 100.00 215 97.20 98.60 7.73e-142 TPG DAA23902 "TPA: high mobility group protein B1 [Bos taurus]" 100.00 215 98.60 100.00 1.06e-143 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HMGB1_Full_Length 'E. coli' 562 Bacteria . Escherichia coli 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 $HMGB1_Full_Length 'recombinant technology' . Escherichia coli . pET-24d 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 $HMGB1_Full_Length . mM 0.1 0.3 '[U-100% 13C; U-100% 15N]' NaCl 150 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'HMGB1 Full Length' _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 2 2 LYS H H 8.280 0.100 1 2 2 2 LYS N N 119.940 0.100 1 3 3 3 GLY H H 8.690 0.100 1 4 3 3 GLY N N 110.900 0.100 1 5 6 6 LYS H H 8.420 0.100 1 6 6 6 LYS N N 120.320 0.100 1 7 7 7 LYS H H 7.840 0.100 1 8 7 7 LYS N N 123.390 0.100 1 9 9 9 ARG H H 8.930 0.100 1 10 9 9 ARG N N 124.220 0.100 1 11 10 10 GLY H H 8.680 0.100 1 12 10 10 GLY N N 110.830 0.100 1 13 11 11 LYS H H 7.680 0.100 1 14 11 11 LYS N N 119.950 0.100 1 15 12 12 MET H H 9.000 0.100 1 16 12 12 MET N N 124.450 0.100 1 17 13 13 SER H H 8.280 0.100 1 18 13 13 SER N N 119.200 0.100 1 19 14 14 SER H H 9.320 0.100 1 20 14 14 SER N N 116.100 0.100 1 21 15 15 TYR H H 8.010 0.100 1 22 15 15 TYR N N 121.750 0.100 1 23 16 16 ALA H H 7.970 0.100 1 24 16 16 ALA N N 121.820 0.100 1 25 17 17 PHE H H 8.340 0.100 1 26 17 17 PHE N N 117.830 0.100 1 27 18 18 PHE H H 8.110 0.100 1 28 18 18 PHE N N 125.060 0.100 1 29 20 20 GLN H H 7.890 0.100 1 30 20 20 GLN N N 118.120 0.100 1 31 21 21 THR H H 8.170 0.100 1 32 21 21 THR N N 116.330 0.100 1 33 22 22 CYS H H 8.380 0.100 1 34 22 22 CYS N N 120.800 0.100 1 35 23 23 ARG H H 8.920 0.100 1 36 23 23 ARG N N 122.750 0.100 1 37 25 25 GLU H H 8.285 0.014 1 38 25 25 GLU N N 119.630 0.368 1 39 26 26 HIS H H 8.210 0.100 1 40 26 26 HIS N N 119.950 0.100 1 41 27 27 LYS H H 7.930 0.100 1 42 27 27 LYS N N 117.560 0.100 1 43 28 28 LYS H H 7.490 0.100 1 44 28 28 LYS N N 116.240 0.100 1 45 29 29 LYS H H 7.450 0.100 1 46 29 29 LYS N N 116.750 0.100 1 47 30 30 HIS H H 7.900 0.100 1 48 30 30 HIS N N 116.310 0.100 1 49 32 32 ASP H H 8.520 0.100 1 50 32 32 ASP N N 115.800 0.100 1 51 33 33 ALA H H 7.530 0.100 1 52 33 33 ALA N N 122.610 0.100 1 53 35 35 VAL H H 8.300 0.100 1 54 35 35 VAL N N 122.670 0.100 1 55 39 39 GLU H H 7.860 0.100 1 56 39 39 GLU N N 121.780 0.100 1 57 40 40 PHE H H 8.540 0.100 1 58 40 40 PHE N N 121.390 0.100 1 59 41 41 SER H H 8.500 0.100 1 60 41 41 SER N N 114.760 0.100 1 61 42 42 LYS H H 7.510 0.100 1 62 42 42 LYS N N 121.580 0.100 1 63 43 43 LYS H H 7.810 0.100 1 64 43 43 LYS N N 119.360 0.100 1 65 44 44 CYS H H 8.040 0.100 1 66 44 44 CYS N N 117.400 0.100 1 67 45 45 SER H H 8.350 0.100 1 68 45 45 SER N N 116.990 0.100 1 69 46 46 GLU H H 8.030 0.100 1 70 46 46 GLU N N 120.490 0.100 1 71 47 47 ARG H H 8.010 0.100 1 72 47 47 ARG N N 119.240 0.100 1 73 48 48 TRP H H 8.700 0.100 1 74 48 48 TRP N N 120.780 0.100 1 75 49 49 LYS H H 7.630 0.100 1 76 49 49 LYS N N 114.400 0.100 1 77 50 50 THR H H 7.420 0.100 1 78 50 50 THR N N 106.290 0.100 1 79 51 51 MET H H 7.130 0.100 1 80 51 51 MET N N 123.550 0.100 1 81 52 52 SER H H 9.010 0.100 1 82 52 52 SER N N 119.630 0.100 1 83 54 54 LYS H H 8.310 0.100 1 84 54 54 LYS N N 119.260 0.100 1 85 55 55 GLU H H 7.600 0.100 1 86 55 55 GLU N N 119.810 0.100 1 87 56 56 LYS H H 8.110 0.100 1 88 56 56 LYS N N 116.750 0.100 1 89 57 57 GLY H H 7.840 0.100 1 90 57 57 GLY N N 106.790 0.100 1 91 58 58 LYS H H 7.920 0.100 1 92 58 58 LYS N N 119.040 0.100 1 93 59 59 PHE H H 7.300 0.100 1 94 59 59 PHE N N 119.700 0.100 1 95 60 60 GLU H H 8.420 0.100 1 96 60 60 GLU N N 122.020 0.100 1 97 61 61 ASP H H 8.630 0.100 1 98 61 61 ASP N N 120.840 0.100 1 99 62 62 MET H H 7.370 0.100 1 100 62 62 MET N N 120.580 0.100 1 101 63 63 ALA H H 8.030 0.100 1 102 63 63 ALA N N 123.170 0.100 1 103 64 64 LYS H H 8.620 0.100 1 104 64 64 LYS N N 122.000 0.100 1 105 65 65 ALA H H 7.920 0.100 1 106 65 65 ALA N N 122.500 0.100 1 107 66 66 ASP H H 8.440 0.100 1 108 66 66 ASP N N 123.080 0.100 1 109 67 67 LYS H H 8.270 0.100 1 110 67 67 LYS N N 120.360 0.100 1 111 68 68 ALA H H 7.460 0.100 1 112 68 68 ALA N N 120.510 0.100 1 113 69 69 ARG H H 7.950 0.100 1 114 69 69 ARG N N 120.970 0.100 1 115 70 70 TYR H H 8.620 0.100 1 116 70 70 TYR N N 121.780 0.100 1 117 71 71 GLU H H 8.470 0.100 1 118 71 71 GLU N N 116.720 0.100 1 119 72 72 ARG H H 8.090 0.100 1 120 72 72 ARG N N 119.670 0.100 1 121 73 73 GLU H H 8.630 0.100 1 122 73 73 GLU N N 119.860 0.100 1 123 74 74 MET H H 8.520 0.100 1 124 74 74 MET N N 117.230 0.100 1 125 75 75 LYS H H 7.500 0.100 1 126 75 75 LYS N N 118.450 0.100 1 127 76 76 THR H H 7.260 0.100 1 128 76 76 THR N N 105.690 0.100 1 129 77 77 TYR H H 7.410 0.100 1 130 77 77 TYR N N 123.580 0.100 1 131 78 78 ILE H H 7.830 0.100 1 132 78 78 ILE N N 129.880 0.100 1 133 82 82 GLY H H 8.480 0.100 1 134 82 82 GLY N N 109.810 0.100 1 135 83 83 GLU H H 8.270 0.100 1 136 83 83 GLU N N 120.310 0.100 1 137 84 84 THR H H 8.310 0.100 1 138 84 84 THR N N 115.880 0.100 1 139 85 85 LYS H H 8.470 0.100 1 140 85 85 LYS N N 124.030 0.100 1 141 86 86 LYS H H 8.380 0.100 1 142 86 86 LYS N N 122.650 0.100 1 143 87 87 LYS H H 8.340 0.100 1 144 87 87 LYS N N 122.520 0.100 1 145 88 88 PHE H H 8.400 0.100 1 146 88 88 PHE N N 121.320 0.100 1 147 89 89 LYS H H 8.220 0.100 1 148 89 89 LYS N N 124.660 0.100 1 149 92 92 ASN H H 8.350 0.100 1 150 92 92 ASN N N 115.090 0.100 1 151 93 93 ALA H H 7.150 0.100 1 152 93 93 ALA N N 123.220 0.100 1 153 95 95 LYS H H 8.510 0.100 1 154 95 95 LYS N N 123.090 0.100 1 155 96 96 ARG H H 8.510 0.100 1 156 96 96 ARG N N 123.150 0.100 1 157 99 99 SER H H 8.000 0.100 1 158 99 99 SER N N 114.650 0.100 1 159 100 100 ALA H H 9.030 0.100 1 160 100 100 ALA N N 122.270 0.100 1 161 101 101 PHE H H 8.400 0.100 1 162 101 101 PHE N N 115.660 0.100 1 163 102 102 PHE H H 8.220 0.100 1 164 102 102 PHE N N 122.660 0.100 1 165 103 103 LEU H H 8.260 0.100 1 166 103 103 LEU N N 120.760 0.100 1 167 104 104 PHE H H 8.120 0.100 1 168 104 104 PHE N N 123.680 0.100 1 169 105 105 CYS H H 8.500 0.100 1 170 105 105 CYS N N 118.100 0.100 1 171 106 106 SER H H 8.150 0.100 1 172 106 106 SER N N 114.720 0.100 1 173 107 107 GLU H H 7.110 0.100 1 174 107 107 GLU N N 118.630 0.100 1 175 108 108 TYR H H 7.920 0.100 1 176 108 108 TYR N N 114.170 0.100 1 177 109 109 ARG H H 9.290 0.100 1 178 109 109 ARG N N 123.390 0.100 1 179 111 111 LYS H H 6.770 0.100 1 180 111 111 LYS N N 117.190 0.100 1 181 112 112 ILE H H 8.200 0.100 1 182 112 112 ILE N N 119.680 0.100 1 183 113 113 LYS H H 8.260 0.100 1 184 113 113 LYS N N 118.230 0.100 1 185 114 114 GLY H H 7.610 0.100 1 186 114 114 GLY N N 103.260 0.100 1 187 115 115 GLU H H 7.480 0.100 1 188 115 115 GLU N N 119.020 0.100 1 189 116 116 HIS H H 8.010 0.100 1 190 116 116 HIS N N 116.080 0.100 1 191 119 119 LEU H H 7.380 0.100 1 192 119 119 LEU N N 120.880 0.100 1 193 120 120 SER H H 9.270 0.100 1 194 120 120 SER N N 120.610 0.100 1 195 121 121 ILE H H 8.750 0.100 1 196 121 121 ILE N N 120.390 0.100 1 197 122 122 GLY H H 8.710 0.100 1 198 122 122 GLY N N 109.040 0.100 1 199 123 123 ASP H H 7.940 0.100 1 200 123 123 ASP N N 123.790 0.100 1 201 124 124 VAL H H 8.600 0.100 1 202 124 124 VAL N N 123.610 0.100 1 203 125 125 ALA H H 7.940 0.100 1 204 125 125 ALA N N 121.090 0.100 1 205 127 127 LYS H H 7.960 0.100 1 206 127 127 LYS N N 120.500 0.100 1 207 128 128 LEU H H 8.510 0.100 1 208 128 128 LEU N N 119.620 0.100 1 209 129 129 GLY H H 8.250 0.100 1 210 129 129 GLY N N 105.890 0.100 1 211 130 130 GLU H H 8.050 0.100 1 212 130 130 GLU N N 122.860 0.100 1 213 131 131 MET H H 8.740 0.100 1 214 131 131 MET N N 118.540 0.100 1 215 132 132 TRP H H 8.720 0.100 1 216 132 132 TRP N N 122.310 0.100 1 217 133 133 ASN H H 8.160 0.100 1 218 133 133 ASN N N 116.860 0.100 1 219 134 134 ASN H H 7.560 0.100 1 220 134 134 ASN N N 115.430 0.100 1 221 135 135 THR H H 7.290 0.100 1 222 135 135 THR N N 119.530 0.100 1 223 136 136 ALA H H 9.200 0.100 1 224 136 136 ALA N N 129.811 0.100 1 225 137 137 ALA H H 8.830 0.100 1 226 137 137 ALA N N 124.460 0.100 1 227 138 138 ASP H H 8.950 0.100 1 228 138 138 ASP N N 115.220 0.100 1 229 139 139 ASP H H 7.320 0.100 1 230 139 139 ASP N N 117.460 0.100 1 231 140 140 LYS H H 7.790 0.100 1 232 140 140 LYS N N 118.640 0.100 1 233 141 141 GLN H H 7.400 0.100 1 234 141 141 GLN N N 117.800 0.100 1 235 143 143 TYR H H 7.190 0.100 1 236 143 143 TYR N N 115.320 0.100 1 237 144 144 GLU H H 8.140 0.100 1 238 144 144 GLU N N 119.230 0.100 1 239 145 145 LYS H H 9.160 0.100 1 240 145 145 LYS N N 120.790 0.100 1 241 146 146 LYS H H 7.680 0.100 1 242 146 146 LYS N N 120.070 0.100 1 243 148 148 ALA H H 8.340 0.100 1 244 148 148 ALA N N 121.420 0.100 1 245 149 149 LYS H H 7.960 0.100 1 246 149 149 LYS N N 120.400 0.100 1 247 153 153 LYS H H 7.710 0.100 1 248 153 153 LYS N N 119.290 0.100 1 249 154 154 TYR H H 8.150 0.100 1 250 154 154 TYR N N 120.100 0.100 1 251 156 156 LYS H H 7.640 0.100 1 252 156 156 LYS N N 119.980 0.100 1 253 157 157 ASP H H 8.880 0.100 1 254 157 157 ASP N N 122.840 0.100 1 255 158 158 ILE H H 9.340 0.100 1 256 158 158 ILE N N 122.560 0.100 1 257 159 159 ALA H H 7.280 0.100 1 258 159 159 ALA N N 124.660 0.100 1 259 160 160 ALA H H 7.720 0.100 1 260 160 160 ALA N N 119.950 0.100 1 261 162 162 ARG H H 8.400 0.100 1 262 162 162 ARG N N 118.410 0.100 1 263 163 163 ALA H H 7.590 0.100 1 264 163 163 ALA N N 120.650 0.100 1 265 164 164 LYS H H 7.590 0.100 1 266 164 164 LYS N N 117.610 0.100 1 267 165 165 GLY H H 7.980 0.100 1 268 165 165 GLY N N 107.960 0.100 1 269 166 166 LYS H H 8.060 0.100 1 270 166 166 LYS N N 121.320 0.100 1 271 168 168 ASP H H 8.430 0.100 1 272 168 168 ASP N N 119.880 0.100 1 273 169 169 ALA H H 8.210 0.100 1 274 169 169 ALA N N 124.150 0.100 1 275 170 170 ALA H H 8.230 0.000 1 276 170 170 ALA N N 121.875 0.382 1 277 172 172 LYS H H 8.480 0.100 1 278 172 172 LYS N N 123.560 0.100 1 279 173 173 GLY H H 8.500 0.100 1 280 173 173 GLY N N 110.010 0.100 1 281 174 174 VAL H H 7.970 0.100 1 282 174 174 VAL N N 119.510 0.100 1 283 175 175 VAL H H 8.290 0.100 1 284 175 175 VAL N N 124.580 0.100 1 285 176 176 LYS H H 8.470 0.100 1 286 176 176 LYS N N 125.920 0.100 1 287 177 177 ALA H H 8.400 0.100 1 288 177 177 ALA N N 125.550 0.100 1 289 179 179 LYS H H 8.555 0.014 1 290 179 179 LYS N N 122.845 0.410 1 291 180 180 SER H H 8.380 0.100 1 292 180 180 SER N N 116.810 0.100 1 293 181 181 LYS H H 8.380 0.100 1 294 181 181 LYS N N 123.240 0.100 1 295 183 183 LYS H H 8.440 0.100 1 296 183 183 LYS N N 123.160 0.100 1 297 184 184 LYS H H 8.300 0.100 1 298 184 184 LYS N N 122.550 0.100 1 299 185 185 GLU H H 8.280 0.100 1 300 185 185 GLU N N 121.900 0.100 1 301 186 186 GLU H H 8.280 0.100 1 302 186 186 GLU N N 121.830 0.100 1 303 214 214 GLU H H 7.920 0.100 1 304 214 214 GLU N N 125.450 0.100 1 stop_ save_