data_7413 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Mapping intramolecular interactions between domains in HMGB1 using a tail-truncation approach ; _BMRB_accession_number 7413 _BMRB_flat_file_name bmr7413.str _Entry_type original _Submission_date 2007-10-02 _Accession_date 2007-10-02 _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 Watson Matthew . . 2 Stott Katherine . . 3 Thomas Jean O. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 181 "15N chemical shifts" 175 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-02-11 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 15502 HMGB1 7408 'HMGB1, ABprime' 7409 'HMGB1, delta5' 7410 'HMGB1, delta10' 7411 'HMGB1, delta15' 7412 'HMGB1, delta20' stop_ _Original_release_date 2008-02-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Mapping intramolecular interactions between domains in HMGB1 using a tail-truncation approach' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17988686 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Watson Matthew . . 2 Stott Katherine . . 3 Thomas Jean O. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 374 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1286 _Page_last 1297 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'HMGB1, delta25' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HMGB1, delta25' $HMGB1-delta25 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HMGB1-delta25 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HMGB1-delta25 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 189 _Mol_residue_sequence ; GKGDPKKPRGKMSSYAFFVQ TCREEHKKKHPDASVNFSEF SKKCSERWKTMSAKEKGKFE DMAKADKARYEREMKTYIPP KGETKKKFKDPNAPKRPPSA FFLFCSEYRPKIKGEHPGLS IGDVAKKLGEMWNNTAADDK QPYEKKAAKLKEKYEKDIAA YRAKGKPDAAKKGVVKAEKS KKKKEEEDD ; 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 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 BMRB 11147 "HMG box domain" 87.30 173 100.00 100.00 2.98e-114 BMRB 15148 HMGB1_ABbtail 98.94 187 100.00 100.00 6.40e-128 BMRB 15149 HMGB1_Full_Length 100.00 214 100.00 100.00 4.49e-130 BMRB 15502 HMGB1 100.00 214 100.00 100.00 4.49e-130 BMRB 7408 HMGB1_ABprime 97.35 184 100.00 100.00 6.48e-126 BMRB 7409 HMGB1-delta5 100.00 209 100.00 100.00 6.03e-130 BMRB 7410 HMGB1-delta10 100.00 204 100.00 100.00 8.19e-130 BMRB 7411 HMGB1-delta15 100.00 199 100.00 100.00 1.32e-129 BMRB 7412 HMGB1-delta20 100.00 194 100.00 100.00 9.97e-130 PDB 2YRQ "Solution Structure Of The Tandem Hmg Box Domain From Human High Mobility Group Protein B1" 87.30 173 100.00 100.00 2.98e-114 DBJ BAA09924 "HMG-1 [Homo sapiens]" 99.47 215 98.40 98.94 2.44e-126 DBJ BAC29902 "unnamed protein product [Mus musculus]" 100.00 215 100.00 100.00 5.02e-130 DBJ BAC34367 "unnamed protein product [Mus musculus]" 93.65 178 100.00 100.00 3.23e-122 DBJ BAC34773 "unnamed protein product [Mus musculus]" 100.00 215 99.47 99.47 1.00e-128 DBJ BAC38678 "unnamed protein product [Mus musculus]" 95.24 181 100.00 100.00 4.83e-124 EMBL CAA31110 "unnamed protein product [Homo sapiens]" 100.00 215 99.47 100.00 2.85e-129 EMBL CAA31284 "unnamed protein product [Bos taurus]" 100.00 215 99.47 100.00 2.92e-129 EMBL CAA56631 "high mobility group protein [Mus musculus]" 100.00 215 99.47 100.00 2.92e-129 EMBL CAA68441 "high mobility group protein [Cricetulus griseus]" 82.01 180 100.00 100.00 4.63e-103 EMBL CAA68526 "unnamed protein product [Rattus norvegicus]" 100.00 215 100.00 100.00 5.02e-130 GB AAA20508 "HMG-1 [Mus musculus]" 100.00 215 100.00 100.00 5.02e-130 GB AAA31050 "non-histone protein HMG1 [Sus scrofa]" 100.00 215 98.94 99.47 2.20e-128 GB AAA40729 "Amphoterin [Rattus norvegicus]" 100.00 215 100.00 100.00 5.02e-130 GB AAA57042 "high mobility group 1 protein [Mus musculus]" 100.00 215 99.47 99.47 5.68e-129 GB AAA64970 "HMG-1 [Homo sapiens]" 100.00 216 98.41 98.94 3.11e-127 PIR S29857 "nonhistone chromosomal protein HMG-1 - human" 100.00 216 98.41 98.94 3.11e-127 REF NP_001002937 "high mobility group protein B1 [Canis lupus familiaris]" 100.00 215 99.47 100.00 2.85e-129 REF NP_001004034 "high mobility group protein B1 [Sus scrofa]" 100.00 215 98.94 99.47 2.20e-128 REF NP_001075304 "high mobility group protein B1 [Equus caballus]" 100.00 215 99.47 100.00 2.85e-129 REF NP_001102843 "high mobility group box 1 like [Rattus norvegicus]" 100.00 214 98.94 99.47 2.15e-128 REF NP_001162380 "high mobility group protein B1 [Papio anubis]" 100.00 215 99.47 100.00 2.85e-129 SP A9RA84 "RecName: Full=High mobility group protein B1; AltName: Full=High mobility group protein 1; Short=HMG-1 [Papio anubis]" 100.00 215 99.47 100.00 2.85e-129 SP B0CM99 "RecName: Full=High mobility group protein B1; AltName: Full=High mobility group protein 1; Short=HMG-1 [Callithrix jacchus]" 100.00 215 99.47 100.00 2.85e-129 SP B1MTB0 "RecName: Full=High mobility group protein B1; AltName: Full=High mobility group protein 1; Short=HMG-1 [Callicebus moloch]" 100.00 215 99.47 100.00 2.85e-129 SP P07156 "RecName: Full=High mobility group protein B1; AltName: Full=High mobility group protein 1; Short=HMG-1, partial [Cricetulus gri" 82.01 180 100.00 100.00 4.63e-103 SP P09429 "RecName: Full=High mobility group protein B1; AltName: Full=High mobility group protein 1; Short=HMG-1 [Homo sapiens]" 100.00 215 99.47 100.00 2.85e-129 TPG DAA21468 "TPA: high-mobility group box 1-like [Bos taurus]" 100.00 215 97.88 98.41 1.07e-127 TPG DAA23902 "TPA: high mobility group protein B1 [Bos taurus]" 100.00 215 99.47 100.00 2.92e-129 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-delta25 Rat 10116 Eukaryota Metazoa Rattus norvegicus 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-delta25 'recombinant technology' . Escherichia coli . pBAT4 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 $HMGB1-delta25 0.3-1.4 mM '[U-98% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_Analysis _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.001 . M pH 7.0 . 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'HMGB1, delta25' _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 3 3 GLY H H 8.630 0.002 1 2 3 3 GLY N N 110.757 0.02 1 3 4 4 ASP H H 8.127 0.002 1 4 4 4 ASP N N 121.251 0.02 1 5 6 6 LYS H H 8.369 0.002 1 6 6 6 LYS N N 120.310 0.02 1 7 7 7 LYS H H 7.954 0.002 1 8 7 7 LYS N N 123.618 0.02 1 9 9 9 ARG H H 8.923 0.002 1 10 9 9 ARG N N 124.183 0.02 1 11 10 10 GLY H H 8.630 0.002 1 12 10 10 GLY N N 110.757 0.02 1 13 11 11 LYS H H 7.662 0.002 1 14 11 11 LYS N N 120.020 0.02 1 15 12 12 MET H H 9.006 0.002 1 16 12 12 MET N N 124.577 0.02 1 17 13 13 SER H H 8.202 0.002 1 18 13 13 SER N N 118.934 0.02 1 19 14 14 SER H H 9.324 0.002 1 20 14 14 SER N N 116.196 0.02 1 21 15 15 TYR H H 7.973 0.002 1 22 15 15 TYR N N 121.755 0.02 1 23 16 16 ALA H H 7.896 0.002 1 24 16 16 ALA N N 121.698 0.02 1 25 17 17 PHE H H 8.308 0.002 1 26 17 17 PHE N N 117.974 0.02 1 27 18 18 PHE H H 8.088 0.002 1 28 18 18 PHE N N 125.029 0.02 1 29 19 19 VAL H H 8.465 0.002 1 30 19 19 VAL N N 122.412 0.02 1 31 20 20 GLN H H 7.821 0.002 1 32 20 20 GLN HE21 H 6.787 0.002 1 33 20 20 GLN HE22 H 7.815 0.002 1 34 20 20 GLN N N 118.122 0.02 1 35 20 20 GLN NE2 N 111.470 0.02 1 36 21 21 THR H H 8.167 0.002 1 37 21 21 THR N N 116.423 0.02 1 38 22 22 CYS H H 8.365 0.002 1 39 22 22 CYS N N 120.585 0.02 1 40 23 23 ARG H H 8.867 0.002 1 41 23 23 ARG N N 122.708 0.02 1 42 24 24 GLU H H 8.135 0.002 1 43 24 24 GLU N N 120.235 0.02 1 44 25 25 GLU H H 8.288 0.002 1 45 25 25 GLU N N 119.514 0.02 1 46 26 26 HIS H H 8.193 0.002 1 47 26 26 HIS N N 119.948 0.02 1 48 27 27 LYS H H 7.893 0.002 1 49 27 27 LYS N N 117.679 0.02 1 50 28 28 LYS H H 7.465 0.002 1 51 28 28 LYS N N 116.264 0.02 1 52 29 29 LYS H H 7.416 0.002 1 53 29 29 LYS N N 116.615 0.02 1 54 30 30 HIS H H 7.990 0.002 1 55 30 30 HIS N N 116.015 0.02 1 56 32 32 ASP H H 8.503 0.002 1 57 32 32 ASP N N 115.902 0.02 1 58 33 33 ALA H H 7.521 0.002 1 59 33 33 ALA N N 122.552 0.02 1 60 34 34 SER H H 8.556 0.002 1 61 34 34 SER N N 117.218 0.02 1 62 35 35 VAL H H 8.260 0.002 1 63 35 35 VAL N N 122.613 0.02 1 64 36 36 ASN H H 8.666 0.002 1 65 36 36 ASN HD21 H 7.038 0.002 1 66 36 36 ASN HD22 H 7.715 0.002 1 67 36 36 ASN N N 125.070 0.02 1 68 36 36 ASN ND2 N 112.949 0.02 1 69 39 39 GLU H H 7.847 0.002 1 70 39 39 GLU N N 122.032 0.02 1 71 40 40 PHE H H 8.529 0.002 1 72 40 40 PHE N N 121.415 0.02 1 73 41 41 SER H H 8.453 0.002 1 74 41 41 SER N N 114.695 0.02 1 75 42 42 LYS H H 7.496 0.002 1 76 42 42 LYS N N 121.949 0.02 1 77 43 43 LYS H H 7.811 0.002 1 78 43 43 LYS N N 119.422 0.02 1 79 44 44 CYS H H 8.015 0.002 1 80 44 44 CYS N N 117.286 0.02 1 81 45 45 SER H H 8.308 0.002 1 82 45 45 SER N N 116.999 0.02 1 83 46 46 GLU H H 8.027 0.002 1 84 46 46 GLU N N 120.895 0.02 1 85 47 47 ARG H H 8.011 0.002 1 86 47 47 ARG N N 119.457 0.02 1 87 48 48 TRP H H 8.647 0.002 1 88 48 48 TRP HE1 H 10.145 0.002 1 89 48 48 TRP N N 120.556 0.02 1 90 48 48 TRP NE1 N 127.879 0.02 1 91 49 49 LYS H H 7.575 0.002 1 92 49 49 LYS N N 114.499 0.02 1 93 50 50 THR H H 7.382 0.002 1 94 50 50 THR N N 106.269 0.02 1 95 51 51 MET H H 7.107 0.002 1 96 51 51 MET N N 123.566 0.02 1 97 52 52 SER H H 8.991 0.002 1 98 52 52 SER N N 119.722 0.02 1 99 53 53 ALA H H 8.841 0.002 1 100 53 53 ALA N N 123.010 0.02 1 101 54 54 LYS H H 8.236 0.002 1 102 54 54 LYS N N 117.805 0.02 1 103 55 55 GLU H H 7.654 0.002 1 104 55 55 GLU N N 120.155 0.02 1 105 56 56 LYS H H 8.109 0.002 1 106 56 56 LYS N N 116.792 0.02 1 107 57 57 GLY H H 7.837 0.002 1 108 57 57 GLY N N 106.887 0.02 1 109 58 58 LYS H H 7.879 0.002 1 110 58 58 LYS N N 119.172 0.02 1 111 59 59 PHE H H 7.287 0.002 1 112 59 59 PHE N N 119.650 0.02 1 113 60 60 GLU H H 8.404 0.002 1 114 60 60 GLU N N 121.924 0.02 1 115 61 61 ASP H H 8.611 0.002 1 116 61 61 ASP N N 121.031 0.02 1 117 62 62 MET H H 7.364 0.002 1 118 62 62 MET N N 120.632 0.02 1 119 63 63 ALA H H 7.991 0.002 1 120 63 63 ALA N N 123.073 0.02 1 121 64 64 LYS H H 8.582 0.002 1 122 64 64 LYS N N 122.149 0.02 1 123 65 65 ALA H H 7.915 0.002 1 124 65 65 ALA N N 122.616 0.02 1 125 66 66 ASP H H 8.324 0.002 1 126 66 66 ASP N N 120.289 0.02 1 127 67 67 LYS H H 8.212 0.002 1 128 67 67 LYS N N 120.442 0.02 1 129 68 68 ALA H H 7.461 0.002 1 130 68 68 ALA N N 120.590 0.02 1 131 69 69 ARG H H 7.953 0.002 1 132 69 69 ARG N N 120.742 0.02 1 133 70 70 TYR H H 8.569 0.002 1 134 70 70 TYR N N 121.663 0.02 1 135 71 71 GLU H H 8.431 0.002 1 136 71 71 GLU N N 116.788 0.02 1 137 72 72 ARG H H 8.003 0.002 1 138 72 72 ARG N N 119.208 0.02 1 139 73 73 GLU H H 8.466 0.002 1 140 73 73 GLU N N 119.655 0.02 1 141 74 74 MET H H 8.442 0.002 1 142 74 74 MET N N 117.325 0.02 1 143 75 75 LYS H H 7.496 0.002 1 144 75 75 LYS N N 118.619 0.02 1 145 76 76 THR H H 7.324 0.002 1 146 76 76 THR N N 106.920 0.02 1 147 77 77 TYR H H 7.495 0.002 1 148 77 77 TYR N N 123.568 0.02 1 149 78 78 ILE H H 7.775 0.002 1 150 78 78 ILE N N 128.940 0.02 1 151 81 81 LYS H H 8.434 0.002 1 152 81 81 LYS N N 121.697 0.02 1 153 82 82 GLY H H 8.443 0.002 1 154 82 82 GLY N N 109.781 0.02 1 155 83 83 GLU H H 8.322 0.002 1 156 83 83 GLU N N 120.621 0.02 1 157 84 84 THR H H 8.342 0.002 1 158 84 84 THR N N 116.502 0.02 1 159 85 85 LYS H H 8.409 0.002 1 160 85 85 LYS N N 124.198 0.02 1 161 88 88 PHE H H 8.339 0.002 1 162 88 88 PHE N N 122.083 0.02 1 163 90 90 ASP H H 8.397 0.002 1 164 90 90 ASP N N 123.394 0.02 1 165 92 92 ASN H H 8.353 0.002 1 166 92 92 ASN HD21 H 7.044 0.002 1 167 92 92 ASN HD22 H 7.856 0.002 1 168 92 92 ASN N N 115.998 0.02 1 169 92 92 ASN ND2 N 114.353 0.02 1 170 93 93 ALA H H 7.267 0.002 1 171 93 93 ALA N N 123.439 0.02 1 172 95 95 LYS H H 8.484 0.002 1 173 95 95 LYS N N 123.356 0.02 1 174 96 96 ARG H H 8.355 0.002 1 175 96 96 ARG N N 122.799 0.02 1 176 99 99 SER H H 7.854 0.002 1 177 99 99 SER N N 114.408 0.02 1 178 100 100 ALA H H 9.022 0.002 1 179 100 100 ALA N N 122.379 0.02 1 180 101 101 PHE H H 8.397 0.002 1 181 101 101 PHE N N 115.706 0.02 1 182 102 102 PHE H H 8.143 0.002 1 183 102 102 PHE N N 122.471 0.02 1 184 103 103 LEU H H 8.247 0.002 1 185 103 103 LEU N N 120.813 0.02 1 186 104 104 PHE H H 8.121 0.002 1 187 104 104 PHE N N 123.648 0.02 1 188 105 105 CYS H H 8.450 0.002 1 189 105 105 CYS N N 117.941 0.02 1 190 106 106 SER H H 8.077 0.002 1 191 106 106 SER N N 114.671 0.02 1 192 107 107 GLU H H 7.111 0.002 1 193 107 107 GLU N N 118.796 0.02 1 194 108 108 TYR H H 7.889 0.002 1 195 108 108 TYR N N 114.296 0.02 1 196 109 109 ARG H H 9.143 0.002 1 197 109 109 ARG N N 123.231 0.02 1 198 111 111 LYS H H 6.766 0.002 1 199 111 111 LYS N N 117.350 0.02 1 200 112 112 ILE H H 8.134 0.002 1 201 112 112 ILE N N 119.486 0.02 1 202 113 113 LYS H H 8.196 0.002 1 203 113 113 LYS N N 118.453 0.02 1 204 114 114 GLY H H 7.604 0.002 1 205 114 114 GLY N N 103.507 0.02 1 206 115 115 GLU H H 7.472 0.002 1 207 115 115 GLU N N 119.024 0.02 1 208 116 116 HIS H H 7.899 0.002 1 209 116 116 HIS N N 116.195 0.02 1 210 118 118 GLY H H 8.751 0.002 1 211 118 118 GLY N N 107.365 0.02 1 212 119 119 LEU H H 7.331 0.002 1 213 119 119 LEU N N 120.772 0.02 1 214 120 120 SER H H 9.265 0.002 1 215 120 120 SER N N 120.628 0.02 1 216 121 121 ILE H H 8.709 0.002 1 217 121 121 ILE N N 120.215 0.02 1 218 122 122 GLY H H 8.680 0.002 1 219 122 122 GLY N N 109.140 0.02 1 220 123 123 ASP H H 7.932 0.002 1 221 123 123 ASP N N 123.994 0.02 1 222 124 124 VAL H H 8.577 0.002 1 223 124 124 VAL N N 123.480 0.02 1 224 125 125 ALA H H 7.856 0.002 1 225 125 125 ALA N N 120.883 0.02 1 226 126 126 LYS H H 7.987 0.002 1 227 126 126 LYS N N 119.444 0.02 1 228 127 127 LYS H H 8.011 0.002 1 229 127 127 LYS N N 120.888 0.02 1 230 128 128 LEU H H 8.597 0.002 1 231 128 128 LEU N N 119.682 0.02 1 232 129 129 GLY H H 8.186 0.002 1 233 129 129 GLY N N 105.544 0.02 1 234 130 130 GLU H H 8.022 0.002 1 235 130 130 GLU N N 122.866 0.02 1 236 131 131 MET H H 8.739 0.002 1 237 131 131 MET N N 118.539 0.02 1 238 132 132 TRP H H 8.653 0.002 1 239 132 132 TRP HE1 H 10.054 0.002 1 240 132 132 TRP N N 122.145 0.02 1 241 132 132 TRP NE1 N 128.036 0.02 1 242 133 133 ASN H H 8.106 0.002 1 243 133 133 ASN HD21 H 6.802 0.002 1 244 133 133 ASN HD22 H 7.545 0.002 1 245 133 133 ASN N N 116.926 0.02 1 246 133 133 ASN ND2 N 112.133 0.02 1 247 134 134 ASN H H 7.550 0.002 1 248 134 134 ASN HD21 H 6.938 0.002 1 249 134 134 ASN HD22 H 7.571 0.002 1 250 134 134 ASN N N 115.494 0.02 1 251 134 134 ASN ND2 N 112.663 0.02 1 252 135 135 THR H H 7.250 0.002 1 253 135 135 THR N N 119.418 0.02 1 254 136 136 ALA H H 9.189 0.002 1 255 136 136 ALA N N 130.975 0.02 1 256 137 137 ALA H H 8.802 0.002 1 257 137 137 ALA N N 124.565 0.02 1 258 138 138 ASP H H 8.939 0.002 1 259 138 138 ASP N N 115.344 0.02 1 260 139 139 ASP H H 7.298 0.002 1 261 139 139 ASP N N 117.481 0.02 1 262 140 140 LYS H H 7.758 0.002 1 263 140 140 LYS N N 118.609 0.02 1 264 141 141 GLN H H 7.405 0.002 1 265 141 141 GLN HE21 H 6.898 0.002 1 266 141 141 GLN HE22 H 7.609 0.002 1 267 141 141 GLN N N 117.873 0.02 1 268 141 141 GLN NE2 N 111.579 0.02 1 269 143 143 TYR H H 7.179 0.002 1 270 143 143 TYR N N 115.220 0.02 1 271 144 144 GLU H H 8.125 0.002 1 272 144 144 GLU N N 119.411 0.02 1 273 145 145 LYS H H 9.141 0.002 1 274 145 145 LYS N N 120.842 0.02 1 275 146 146 LYS H H 7.662 0.002 1 276 146 146 LYS N N 120.155 0.02 1 277 147 147 ALA H H 8.447 0.002 1 278 147 147 ALA N N 120.733 0.02 1 279 148 148 ALA H H 8.349 0.002 1 280 148 148 ALA N N 121.743 0.02 1 281 149 149 LYS H H 7.936 0.002 1 282 149 149 LYS N N 120.310 0.02 1 283 150 150 LEU H H 8.227 0.002 1 284 150 150 LEU N N 119.651 0.02 1 285 151 151 LYS H H 8.391 0.002 1 286 151 151 LYS N N 123.310 0.02 1 287 152 152 GLU H H 8.053 0.002 1 288 152 152 GLU N N 119.748 0.02 1 289 153 153 LYS H H 7.710 0.002 1 290 153 153 LYS N N 119.296 0.02 1 291 154 154 TYR H H 8.089 0.002 1 292 154 154 TYR N N 120.090 0.02 1 293 155 155 GLU H H 8.479 0.002 1 294 155 155 GLU N N 117.299 0.02 1 295 156 156 LYS H H 7.662 0.002 1 296 156 156 LYS N N 120.155 0.02 1 297 157 157 ASP H H 8.834 0.002 1 298 157 157 ASP N N 122.788 0.02 1 299 158 158 ILE H H 9.153 0.002 1 300 158 158 ILE N N 122.141 0.02 1 301 159 159 ALA H H 7.322 0.002 1 302 159 159 ALA N N 124.489 0.02 1 303 160 160 ALA H H 7.734 0.002 1 304 160 160 ALA N N 119.998 0.02 1 305 161 161 TYR H H 8.126 0.002 1 306 161 161 TYR N N 119.912 0.02 1 307 162 162 ARG H H 8.279 0.002 1 308 162 162 ARG N N 118.754 0.02 1 309 163 163 ALA H H 7.590 0.002 1 310 163 163 ALA N N 121.067 0.02 1 311 164 164 LYS H H 7.623 0.002 1 312 164 164 LYS N N 118.074 0.02 1 313 165 165 GLY H H 8.048 0.002 1 314 165 165 GLY N N 108.314 0.02 1 315 166 166 LYS H H 8.015 0.002 1 316 166 166 LYS N N 121.405 0.02 1 317 168 168 ASP H H 8.424 0.002 1 318 168 168 ASP N N 120.174 0.02 1 319 169 169 ALA H H 8.224 0.002 1 320 169 169 ALA N N 124.574 0.02 1 321 170 170 ALA H H 8.210 0.002 1 322 170 170 ALA N N 121.863 0.02 1 323 171 171 LYS H H 8.075 0.002 1 324 171 171 LYS N N 119.837 0.02 1 325 172 172 LYS H H 8.251 0.002 1 326 172 172 LYS N N 122.058 0.02 1 327 173 173 GLY H H 8.411 0.002 1 328 173 173 GLY N N 109.835 0.02 1 329 174 174 VAL H H 7.976 0.002 1 330 174 174 VAL N N 119.580 0.02 1 331 175 175 VAL H H 8.285 0.002 1 332 175 175 VAL N N 124.929 0.02 1 333 176 176 LYS H H 8.448 0.002 1 334 176 176 LYS N N 126.127 0.02 1 335 177 177 ALA H H 8.378 0.002 1 336 177 177 ALA N N 125.852 0.02 1 337 178 178 GLU H H 8.420 0.002 1 338 178 178 GLU N N 120.693 0.02 1 339 179 179 LYS H H 8.290 0.002 1 340 179 179 LYS N N 122.450 0.02 1 341 180 180 SER H H 8.342 0.002 1 342 180 180 SER N N 116.502 0.02 1 343 181 181 LYS H H 8.402 0.002 1 344 181 181 LYS N N 123.117 0.02 1 345 184 184 LYS H H 8.455 0.002 1 346 184 184 LYS N N 123.061 0.02 1 347 185 185 GLU H H 8.678 0.002 1 348 185 185 GLU N N 121.386 0.02 1 349 186 186 GLU H H 8.375 0.002 1 350 186 186 GLU N N 119.675 0.02 1 351 187 187 GLU H H 8.248 0.002 1 352 187 187 GLU N N 120.426 0.02 1 353 188 188 ASP H H 8.308 0.002 1 354 188 188 ASP N N 121.301 0.02 1 355 189 189 ASP H H 7.937 0.002 1 356 189 189 ASP N N 125.549 0.02 1 stop_ save_