data_25645 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignments and Structure of HSPB1_ACD ; _BMRB_accession_number 25645 _BMRB_flat_file_name bmr25645.str _Entry_type original _Submission_date 2015-06-03 _Accession_date 2015-06-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution Structure of the alpha_crystallin domain from the redox-sensitive chaperone, HSPB1' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rajagopal Ponni . . 2 Shi Lei . . 3 Klevit Rachel E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 189 "13C chemical shifts" 176 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-19 update BMRB 'update entry citation' 2015-08-17 original author 'original release' stop_ _Original_release_date 2015-08-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of the alpha-crystallin domain from the redox-sensitive chaperone, HSPB1 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26243512 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rajagopal Ponni . . 2 Liu Ying . . 3 Shi Lei . . 4 Clouser Amanda . . 5 Klevit Rachel E. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 63 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 223 _Page_last 228 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HSPB1_ACD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity entity_2 $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 10894.250 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; MQLSSGVSEIRHTADRWRVS LDVNHFAPDELTVKTKDGVV EITGKHEERQDEHGYISRCF TRKYTLPPGVDPTQVSSSLS PEGTLTVEAPMPKLATQS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 79 MET 2 80 GLN 3 81 LEU 4 82 SER 5 83 SER 6 84 GLY 7 85 VAL 8 86 SER 9 87 GLU 10 88 ILE 11 89 ARG 12 90 HIS 13 91 THR 14 92 ALA 15 93 ASP 16 94 ARG 17 95 TRP 18 96 ARG 19 97 VAL 20 98 SER 21 99 LEU 22 100 ASP 23 101 VAL 24 102 ASN 25 103 HIS 26 104 PHE 27 105 ALA 28 106 PRO 29 107 ASP 30 108 GLU 31 109 LEU 32 110 THR 33 111 VAL 34 112 LYS 35 113 THR 36 114 LYS 37 115 ASP 38 116 GLY 39 117 VAL 40 118 VAL 41 119 GLU 42 120 ILE 43 121 THR 44 122 GLY 45 123 LYS 46 124 HIS 47 125 GLU 48 126 GLU 49 127 ARG 50 128 GLN 51 129 ASP 52 130 GLU 53 131 HIS 54 132 GLY 55 133 TYR 56 134 ILE 57 135 SER 58 136 ARG 59 137 CYS 60 138 PHE 61 139 THR 62 140 ARG 63 141 LYS 64 142 TYR 65 143 THR 66 144 LEU 67 145 PRO 68 146 PRO 69 147 GLY 70 148 VAL 71 149 ASP 72 150 PRO 73 151 THR 74 152 GLN 75 153 VAL 76 154 SER 77 155 SER 78 156 SER 79 157 LEU 80 158 SER 81 159 PRO 82 160 GLU 83 161 GLY 84 162 THR 85 163 LEU 86 164 THR 87 165 VAL 88 166 GLU 89 167 ALA 90 168 PRO 91 169 MET 92 170 PRO 93 171 LYS 94 172 LEU 95 173 ALA 96 174 THR 97 175 GLN 98 176 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP P04792 HSPB1_HUMAN . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity '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 $entity 'recombinant technology' . Escherichia coli . pET24a 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 $entity 1.0 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' PMSF 1 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.0 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' PMSF 1 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.0 mM '[U-100% 13C; U-100% 15N; U-50% 2H]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' PMSF 1 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' 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_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CS-Rosetta _Saveframe_category software _Name CS-Rosetta _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Vernon, Baker and Bax' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CcpNMr _Saveframe_category software _Name CcpNMr _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_PINE _Saveframe_category software _Name PINE _Version . loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . stop_ loop_ _Task 'chemical shift calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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-13C_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HN(COCA)CB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_2 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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' 100 . mM pH 7.5 . pH pressure 1 . atm temperature 295 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.5 . pH pressure 1 . atm temperature 310 . 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 na indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . 'separate tube (no insert) similar to the experimental sample tube' . 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_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _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 80 2 GLN CA C 55.0360 0.5 1 2 80 2 GLN CB C 28.3130 0.5 1 3 81 3 LEU H H 8.5630 0.01 1 4 81 3 LEU CB C 41.2120 0.5 1 5 81 3 LEU N N 125.1260 0.5 1 6 84 6 GLY HA2 H 3.8420 0.01 2 7 84 6 GLY CA C 44.8060 0.5 1 8 85 7 VAL H H 7.9750 0.01 1 9 85 7 VAL CA C 62.1820 0.5 1 10 85 7 VAL CB C 31.7660 0.5 1 11 85 7 VAL N N 120.0100 0.5 1 12 86 8 SER HB2 H 3.6750 0.01 2 13 86 8 SER CA C 57.1280 0.5 1 14 86 8 SER CB C 63.8860 0.5 1 15 87 9 GLU CA C 55.7020 0.5 1 16 87 9 GLU N N 124.7640 0.5 1 17 88 10 ILE CA C 59.9090 0.5 1 18 88 10 ILE CB C 35.9090 0.5 1 19 89 11 ARG H H 8.2310 0.01 1 20 89 11 ARG CA C 54.0240 0.5 1 21 89 11 ARG CB C 30.2850 0.5 1 22 89 11 ARG N N 126.8000 0.5 1 23 93 15 ASP HA H 4.7450 0.01 1 24 93 15 ASP HB2 H 2.6760 0.01 2 25 93 15 ASP CA C 53.5410 0.5 1 26 93 15 ASP CB C 41.3350 0.5 1 27 94 16 ARG H H 7.8110 0.01 1 28 94 16 ARG HA H 4.8230 0.01 1 29 94 16 ARG HG2 H 1.5610 0.01 2 30 94 16 ARG HD2 H 3.0850 0.01 2 31 94 16 ARG CA C 54.9820 0.5 1 32 94 16 ARG CB C 32.3870 0.5 1 33 94 16 ARG N N 121.9100 0.5 1 34 95 17 TRP H H 9.0670 0.01 1 35 95 17 TRP HE1 H 10.0130 0.01 1 36 95 17 TRP CA C 55.7310 0.5 1 37 95 17 TRP CB C 29.3710 0.5 1 38 95 17 TRP N N 129.1340 0.5 1 39 95 17 TRP NE1 N 128.2700 0.5 1 40 96 18 ARG HA H 5.0220 0.01 1 41 96 18 ARG HB2 H 1.3820 0.01 2 42 96 18 ARG HG2 H 1.1120 0.01 2 43 96 18 ARG HD2 H 2.9100 0.01 2 44 96 18 ARG CA C 55.2520 0.5 1 45 96 18 ARG CB C 32.4550 0.5 1 46 97 19 VAL H H 8.3160 0.01 1 47 97 19 VAL HA H 4.4740 0.01 1 48 97 19 VAL HB H 1.3350 0.01 1 49 97 19 VAL HG1 H -0.1030 0.01 2 50 97 19 VAL HG2 H -0.1030 0.01 2 51 97 19 VAL CA C 58.2080 0.5 1 52 97 19 VAL CB C 34.1140 0.5 1 53 97 19 VAL N N 119.9240 0.5 1 54 98 20 SER HB2 H 3.5230 0.01 2 55 98 20 SER CA C 56.8510 0.5 1 56 98 20 SER CB C 66.2910 0.5 1 57 98 20 SER N N 116.4750 0.5 1 58 99 21 LEU H H 9.1610 0.01 1 59 99 21 LEU CA C 53.5600 0.5 1 60 99 21 LEU CB C 44.3940 0.5 1 61 99 21 LEU N N 122.8700 0.5 1 62 100 22 ASP HB2 H 2.8270 0.01 2 63 100 22 ASP CA C 53.7660 0.5 1 64 100 22 ASP CB C 39.8560 0.5 1 65 101 23 VAL H H 8.4840 0.01 1 66 101 23 VAL CA C 58.7280 0.5 1 67 101 23 VAL CB C 30.0100 0.5 1 68 101 23 VAL N N 121.6120 0.5 1 69 102 24 ASN H H 8.0100 0.01 1 70 102 24 ASN HB2 H 2.7850 0.01 2 71 102 24 ASN HD21 H 6.3010 0.01 2 72 102 24 ASN HD22 H 8.0290 0.01 2 73 102 24 ASN CA C 56.5180 0.5 1 74 102 24 ASN CB C 38.4880 0.5 1 75 102 24 ASN N N 118.9970 0.5 1 76 102 24 ASN ND2 N 115.0170 0.5 1 77 103 25 HIS H H 7.8170 0.01 1 78 103 25 HIS HA H 4.2900 0.01 1 79 103 25 HIS CA C 57.3860 0.5 1 80 103 25 HIS CB C 29.6390 0.5 1 81 103 25 HIS N N 114.1230 0.5 1 82 104 26 PHE H H 8.3150 0.01 1 83 104 26 PHE CA C 57.4110 0.5 1 84 104 26 PHE CB C 40.1200 0.5 1 85 104 26 PHE N N 117.4520 0.5 1 86 105 27 ALA H H 9.2900 0.01 1 87 105 27 ALA CA C 49.3830 0.5 1 88 105 27 ALA CB C 17.2520 0.5 1 89 105 27 ALA N N 126.8200 0.5 1 90 106 28 PRO CA C 65.9040 0.5 1 91 106 28 PRO CB C 30.4450 0.5 1 92 107 29 ASP H H 8.1220 0.01 1 93 107 29 ASP HB2 H 2.7770 0.01 2 94 107 29 ASP CA C 53.8490 0.5 1 95 107 29 ASP CB C 38.9930 0.5 1 96 107 29 ASP N N 110.2500 0.5 1 97 108 30 GLU H H 8.1640 0.01 1 98 108 30 GLU CA C 55.5840 0.5 1 99 108 30 GLU CB C 28.8380 0.5 1 100 108 30 GLU N N 120.2540 0.5 1 101 109 31 LEU H H 7.1130 0.01 1 102 109 31 LEU HB2 H 1.7910 0.01 2 103 109 31 LEU CA C 52.7170 0.5 1 104 109 31 LEU CB C 45.4190 0.5 1 105 109 31 LEU N N 120.1350 0.5 1 106 110 32 THR HB H 3.9570 0.01 1 107 110 32 THR HG2 H 1.1000 0.01 1 108 110 32 THR CA C 60.1480 0.5 1 109 110 32 THR CB C 71.2030 0.5 1 110 110 32 THR N N 115.5080 0.5 1 111 111 33 VAL H H 8.4480 0.01 1 112 111 33 VAL HA H 4.8240 0.01 1 113 111 33 VAL HB H 1.9670 0.01 1 114 111 33 VAL HG1 H 0.8660 0.01 2 115 111 33 VAL HG2 H 0.8660 0.01 2 116 111 33 VAL CA C 61.0690 0.5 1 117 111 33 VAL CB C 32.6130 0.5 1 118 111 33 VAL N N 124.2710 0.5 1 119 112 34 LYS H H 9.0600 0.01 1 120 112 34 LYS HB2 H 1.7280 0.01 2 121 112 34 LYS CA C 54.4060 0.5 1 122 112 34 LYS CB C 35.3420 0.5 1 123 112 34 LYS N N 127.6840 0.5 1 124 113 35 THR H H 8.5360 0.01 1 125 113 35 THR HB H 3.9570 0.01 1 126 113 35 THR HG2 H 1.0610 0.01 1 127 113 35 THR CA C 60.4870 0.5 1 128 113 35 THR CB C 68.9920 0.5 1 129 113 35 THR N N 118.3830 0.5 1 130 114 36 LYS H H 8.6500 0.01 1 131 114 36 LYS CA C 55.4810 0.5 1 132 114 36 LYS CB C 33.6860 0.5 1 133 114 36 LYS N N 125.3540 0.5 1 134 115 37 ASP H H 9.0180 0.01 1 135 115 37 ASP HA H 4.3730 0.01 1 136 115 37 ASP HB2 H 2.8290 0.01 2 137 115 37 ASP CA C 55.4850 0.5 1 138 115 37 ASP CB C 39.1760 0.5 1 139 115 37 ASP N N 124.3730 0.5 1 140 116 38 GLY H H 8.6770 0.01 1 141 116 38 GLY HA2 H 4.1110 0.01 2 142 116 38 GLY CA C 45.3430 0.5 1 143 116 38 GLY N N 105.2650 0.5 1 144 117 39 VAL H H 7.7900 0.01 1 145 117 39 VAL HA H 5.0080 0.01 1 146 117 39 VAL HB H 2.0480 0.01 1 147 117 39 VAL HG1 H 0.8710 0.01 2 148 117 39 VAL HG2 H 0.8710 0.01 2 149 117 39 VAL CA C 59.8340 0.5 1 150 117 39 VAL CB C 34.8000 0.5 1 151 117 39 VAL N N 120.1740 0.5 1 152 118 40 VAL HA H 4.6760 0.01 1 153 118 40 VAL HB H 2.1410 0.01 1 154 118 40 VAL HG1 H 1.0060 0.01 2 155 118 40 VAL HG2 H 1.0060 0.01 2 156 118 40 VAL CA C 60.3490 0.5 1 157 118 40 VAL CB C 32.6020 0.5 1 158 118 40 VAL N N 125.3490 0.5 1 159 119 41 GLU H H 9.4170 0.01 1 160 119 41 GLU HG2 H 1.8320 0.01 2 161 119 41 GLU CA C 53.8830 0.5 1 162 119 41 GLU CB C 32.0660 0.5 1 163 119 41 GLU N N 128.9220 0.5 1 164 120 42 ILE H H 9.6160 0.01 1 165 120 42 ILE CA C 59.6810 0.5 1 166 120 42 ILE CB C 40.0420 0.5 1 167 120 42 ILE N N 129.5830 0.5 1 168 121 43 THR H H 8.6860 0.01 1 169 121 43 THR CA C 59.9500 0.5 1 170 121 43 THR CB C 70.9430 0.5 1 171 121 43 THR N N 121.9550 0.5 1 172 122 44 GLY H H 6.9610 0.01 1 173 122 44 GLY CA C 43.3460 0.5 1 174 122 44 GLY N N 111.8090 0.5 1 175 123 45 LYS H H 8.0410 0.01 1 176 123 45 LYS CA C 56.0150 0.5 1 177 123 45 LYS CB C 33.7480 0.5 1 178 123 45 LYS N N 122.8170 0.5 1 179 124 46 HIS H H 9.0900 0.01 1 180 124 46 HIS CA C 53.5250 0.5 1 181 124 46 HIS CB C 32.2050 0.5 1 182 124 46 HIS N N 122.3300 0.5 1 183 125 47 GLU HA H 4.4180 0.01 1 184 125 47 GLU HB2 H 1.9830 0.01 2 185 125 47 GLU HG2 H 2.3830 0.01 2 186 125 47 GLU CA C 54.3770 0.5 1 187 125 47 GLU CB C 29.3040 0.5 1 188 125 47 GLU N N 122.8170 0.5 1 189 126 48 GLU H H 8.8000 0.01 1 190 126 48 GLU HA H 4.1550 0.01 1 191 126 48 GLU CA C 57.8150 0.5 1 192 126 48 GLU CB C 29.3730 0.5 1 193 126 48 GLU N N 118.4100 0.5 1 194 127 49 ARG H H 8.9210 0.01 1 195 127 49 ARG HA H 4.8800 0.01 1 196 127 49 ARG HB2 H 2.0020 0.01 2 197 127 49 ARG HG2 H 1.5830 0.01 2 198 127 49 ARG HD2 H 2.9240 0.01 2 199 127 49 ARG CA C 53.5440 0.5 1 200 127 49 ARG CB C 32.3790 0.5 1 201 127 49 ARG N N 124.8670 0.5 1 202 128 50 GLN H H 8.7580 0.01 1 203 128 50 GLN HA H 4.5030 0.01 1 204 128 50 GLN HB2 H 1.8940 0.01 2 205 128 50 GLN HG2 H 2.1100 0.01 2 206 128 50 GLN HE21 H 6.7450 0.01 2 207 128 50 GLN HE22 H 7.4590 0.01 2 208 128 50 GLN CA C 55.1750 0.5 1 209 128 50 GLN CB C 28.9330 0.5 1 210 128 50 GLN CG C 31.9890 0.5 1 211 128 50 GLN N N 122.8830 0.5 1 212 128 50 GLN NE2 N 113.0880 0.5 1 213 129 51 ASP H H 8.8920 0.01 1 214 129 51 ASP CA C 51.6550 0.5 1 215 129 51 ASP CB C 41.1550 0.5 1 216 129 51 ASP N N 128.1710 0.5 1 217 130 52 GLU H H 8.7990 0.01 1 218 130 52 GLU HA H 3.9470 0.01 1 219 130 52 GLU HB2 H 1.6720 0.01 2 220 130 52 GLU HG2 H 1.8790 0.01 2 221 130 52 GLU CA C 58.2010 0.5 1 222 130 52 GLU CB C 28.0130 0.5 1 223 130 52 GLU N N 114.8220 0.5 1 224 131 53 HIS H H 7.7940 0.01 1 225 131 53 HIS HA H 4.9800 0.01 1 226 131 53 HIS HB2 H 3.4220 0.01 2 227 131 53 HIS CA C 55.3770 0.5 1 228 131 53 HIS CB C 32.3000 0.5 1 229 131 53 HIS N N 115.1450 0.5 1 230 132 54 GLY H H 7.5160 0.01 1 231 132 54 GLY HA2 H 4.6410 0.01 2 232 132 54 GLY CA C 45.7500 0.5 1 233 132 54 GLY N N 108.8390 0.5 1 234 133 55 TYR H H 8.3550 0.01 1 235 133 55 TYR CA C 56.0720 0.5 1 236 133 55 TYR CB C 41.3400 0.5 1 237 133 55 TYR N N 122.0320 0.5 1 238 134 56 ILE H H 8.9490 0.01 1 239 134 56 ILE HB H 1.7230 0.01 1 240 134 56 ILE HD1 H 0.9820 0.01 1 241 134 56 ILE CA C 57.6300 0.5 1 242 134 56 ILE CB C 41.5270 0.5 1 243 134 56 ILE N N 118.3560 0.5 1 244 135 57 SER HB2 H 4.0300 0.01 2 245 135 57 SER CA C 56.8900 0.5 1 246 135 57 SER CB C 65.8030 0.5 1 247 135 57 SER N N 123.0220 0.5 1 248 136 58 ARG H H 5.9160 0.01 1 249 136 58 ARG CA C 55.3000 0.5 1 250 136 58 ARG CB C 36.8040 0.5 1 251 136 58 ARG N N 114.9830 0.5 1 252 137 59 CYS H H 9.6160 0.01 1 253 137 59 CYS CA C 55.9180 0.5 1 254 137 59 CYS CB C 41.5770 0.5 1 255 137 59 CYS N N 117.9660 0.5 1 256 138 60 PHE H H 9.3060 0.01 1 257 138 60 PHE HB2 H 3.5420 0.01 2 258 138 60 PHE CA C 57.9210 0.5 1 259 138 60 PHE CB C 40.7960 0.5 1 260 138 60 PHE N N 120.9590 0.5 1 261 139 61 THR H H 8.3360 0.01 1 262 139 61 THR CA C 62.2020 0.5 1 263 139 61 THR CB C 71.7650 0.5 1 264 139 61 THR N N 115.8700 0.5 1 265 140 62 ARG H H 9.8580 0.01 1 266 140 62 ARG CA C 53.2860 0.5 1 267 140 62 ARG CB C 32.5050 0.5 1 268 140 62 ARG N N 129.2230 0.5 1 269 141 63 LYS H H 8.7880 0.01 1 270 141 63 LYS HA H 5.6770 0.01 1 271 141 63 LYS HB2 H 1.6380 0.01 2 272 141 63 LYS CA C 53.9310 0.5 1 273 141 63 LYS CB C 35.6750 0.5 1 274 141 63 LYS N N 123.9680 0.5 1 275 142 64 TYR H H 9.3350 0.01 1 276 142 64 TYR HB2 H 3.5020 0.01 2 277 142 64 TYR CA C 55.9830 0.5 1 278 142 64 TYR CB C 41.1890 0.5 1 279 142 64 TYR N N 121.1200 0.5 1 280 143 65 THR H H 8.9070 0.01 1 281 143 65 THR HB H 4.1270 0.01 1 282 143 65 THR HG2 H 1.2830 0.01 1 283 143 65 THR CA C 62.0910 0.5 1 284 143 65 THR CB C 68.7280 0.5 1 285 143 65 THR N N 119.2600 0.5 1 286 144 66 LEU H H 8.1900 0.01 1 287 144 66 LEU CA C 52.0570 0.5 1 288 144 66 LEU CB C 40.6110 0.5 1 289 144 66 LEU N N 128.6550 0.5 1 290 146 68 PRO CA C 62.6970 0.5 1 291 146 68 PRO CB C 30.3370 0.5 1 292 147 69 GLY H H 8.4730 0.01 1 293 147 69 GLY HA2 H 4.0750 0.01 2 294 147 69 GLY CA C 44.6590 0.5 1 295 147 69 GLY N N 109.2430 0.5 1 296 148 70 VAL H H 7.0200 0.01 1 297 148 70 VAL HA H 3.8670 0.01 1 298 148 70 VAL HB H 1.6360 0.01 1 299 148 70 VAL HG1 H 0.6990 0.01 2 300 148 70 VAL HG2 H 0.5310 0.01 2 301 148 70 VAL CA C 62.1320 0.5 1 302 148 70 VAL CB C 30.7980 0.5 1 303 148 70 VAL N N 120.3230 0.5 1 304 149 71 ASP H H 8.7980 0.01 1 305 149 71 ASP CA C 49.9310 0.5 1 306 149 71 ASP CB C 40.9250 0.5 1 307 149 71 ASP N N 130.4110 0.5 1 308 150 72 PRO HA H 4.0390 0.01 1 309 150 72 PRO HB3 H 2.0440 0.01 2 310 150 72 PRO CA C 64.3790 0.5 1 311 150 72 PRO CB C 31.1580 0.5 1 312 151 73 THR H H 8.2950 0.01 1 313 151 73 THR HB H 4.3370 0.01 1 314 151 73 THR HG2 H 1.3100 0.01 1 315 151 73 THR CA C 63.5400 0.5 1 316 151 73 THR CB C 68.7840 0.5 1 317 151 73 THR N N 108.5010 0.5 1 318 152 74 GLN HA H 4.4330 0.01 1 319 152 74 GLN HB2 H 2.3450 0.01 2 320 152 74 GLN HG2 H 2.2430 0.01 2 321 152 74 GLN HE21 H 6.7000 0.01 2 322 152 74 GLN HE22 H 7.4410 0.01 2 323 152 74 GLN CA C 54.2470 0.5 1 324 152 74 GLN CB C 28.1180 0.5 1 325 152 74 GLN CG C 32.0170 0.5 1 326 152 74 GLN N N 119.6550 0.5 1 327 152 74 GLN NE2 N 113.4350 0.5 1 328 153 75 VAL H H 6.8810 0.01 1 329 153 75 VAL HA H 4.5840 0.01 1 330 153 75 VAL HB H 2.0190 0.01 1 331 153 75 VAL HG1 H 0.8340 0.01 2 332 153 75 VAL HG2 H 0.8340 0.01 2 333 153 75 VAL CA C 62.1290 0.5 1 334 153 75 VAL CB C 30.6320 0.5 1 335 153 75 VAL N N 120.4240 0.5 1 336 154 76 SER H H 9.5070 0.01 1 337 154 76 SER HB2 H 3.8610 0.01 2 338 154 76 SER CA C 56.2920 0.5 1 339 154 76 SER CB C 66.0280 0.5 1 340 154 76 SER N N 124.9480 0.5 1 341 155 77 SER H H 8.3900 0.01 1 342 155 77 SER HB2 H 3.7610 0.01 2 343 155 77 SER CA C 56.4070 0.5 1 344 155 77 SER CB C 66.8800 0.5 1 345 155 77 SER N N 114.2110 0.5 1 346 156 78 SER H H 8.6790 0.01 1 347 156 78 SER HB2 H 3.7490 0.01 2 348 156 78 SER CA C 57.0350 0.5 1 349 156 78 SER CB C 65.1360 0.5 1 350 156 78 SER N N 114.4000 0.5 1 351 157 79 LEU H H 8.6230 0.01 1 352 157 79 LEU HB2 H 1.8450 0.01 2 353 157 79 LEU CA C 52.9430 0.5 1 354 157 79 LEU CB C 43.6060 0.5 1 355 157 79 LEU N N 127.1320 0.5 1 356 158 80 SER H H 8.9260 0.01 1 357 158 80 SER CA C 55.5510 0.5 1 358 158 80 SER CB C 63.2660 0.5 1 359 158 80 SER N N 124.4490 0.5 1 360 159 81 PRO CA C 64.3910 0.5 1 361 159 81 PRO CB C 30.2740 0.5 1 362 160 82 GLU H H 7.8840 0.01 1 363 160 82 GLU HA H 4.3150 0.01 1 364 160 82 GLU HB2 H 2.1560 0.01 2 365 160 82 GLU HG2 H 1.9110 0.01 2 366 160 82 GLU CA C 56.0710 0.5 1 367 160 82 GLU CB C 28.0310 0.5 1 368 160 82 GLU N N 113.8620 0.5 1 369 161 83 GLY H H 8.0930 0.01 1 370 161 83 GLY HA2 H 4.0560 0.01 2 371 161 83 GLY CA C 45.8360 0.5 1 372 161 83 GLY N N 108.1980 0.5 1 373 162 84 THR H H 7.4360 0.01 1 374 162 84 THR CA C 61.0510 0.5 1 375 162 84 THR CB C 68.9240 0.5 1 376 162 84 THR N N 113.7140 0.5 1 377 163 85 LEU H H 9.5710 0.01 1 378 163 85 LEU HB2 H 1.9320 0.01 2 379 163 85 LEU HD1 H 0.8580 0.01 2 380 163 85 LEU HD2 H 0.8580 0.01 2 381 163 85 LEU CA C 53.4000 0.5 1 382 163 85 LEU CB C 43.8820 0.5 1 383 163 85 LEU N N 134.8 0.5 1 384 164 86 THR H H 9.1650 0.01 1 385 164 86 THR HB H 3.8580 0.01 1 386 164 86 THR HG2 H 0.9770 0.01 1 387 164 86 THR CA C 61.2460 0.5 1 388 164 86 THR CB C 70.0340 0.5 1 389 164 86 THR N N 123.9310 0.5 1 390 165 87 VAL H H 8.8920 0.01 1 391 165 87 VAL HA H 4.8870 0.01 1 392 165 87 VAL HB H 1.8450 0.01 1 393 165 87 VAL HG1 H 0.9970 0.01 2 394 165 87 VAL HG2 H 0.7810 0.01 2 395 165 87 VAL CA C 60.0370 0.5 1 396 165 87 VAL CB C 32.3970 0.5 1 397 165 87 VAL N N 128.8720 0.5 1 398 166 88 GLU H H 8.9730 0.01 1 399 166 88 GLU HA H 5.9760 0.01 1 400 166 88 GLU HB2 H 2.0510 0.01 2 401 166 88 GLU CA C 53.6040 0.5 1 402 166 88 GLU CB C 34.4270 0.5 1 403 166 88 GLU N N 122.0170 0.5 1 404 167 89 ALA H H 9.4640 0.01 1 405 167 89 ALA CA C 49.6960 0.5 1 406 167 89 ALA CB C 21.6890 0.5 1 407 167 89 ALA N N 121.0990 0.5 1 408 168 90 PRO HA H 4.6440 0.01 1 409 168 90 PRO HB3 H 2.3460 0.01 2 410 168 90 PRO CA C 62.1390 0.5 1 411 168 90 PRO CB C 30.5640 0.5 1 412 169 91 MET H H 7.7260 0.01 1 413 169 91 MET CA C 51.7020 0.5 1 414 169 91 MET CB C 31.1230 0.5 1 415 169 91 MET N N 120.7470 0.5 1 416 170 92 PRO HA H 4.4010 0.01 1 417 170 92 PRO HB3 H 2.2120 0.01 2 418 170 92 PRO CA C 62.1480 0.5 1 419 170 92 PRO CB C 30.7650 0.5 1 420 171 93 LYS H H 8.2960 0.01 1 421 171 93 LYS HA H 4.3000 0.01 1 422 171 93 LYS HG2 H 1.4390 0.01 2 423 171 93 LYS HD2 H 1.7430 0.01 2 424 171 93 LYS CA C 55.6210 0.5 1 425 171 93 LYS CB C 31.8560 0.5 1 426 171 93 LYS N N 123.0330 0.5 1 427 172 94 LEU H H 8.2620 0.01 1 428 172 94 LEU CA C 54.4000 0.5 1 429 172 94 LEU CB C 41.3890 0.5 1 430 172 94 LEU N N 124.2810 0.5 1 431 173 95 ALA H H 8.3430 0.01 1 432 173 95 ALA CA C 51.9030 0.5 1 433 173 95 ALA CB C 17.8940 0.5 1 434 173 95 ALA N N 125.2600 0.5 1 435 174 96 THR H H 7.9900 0.01 1 436 174 96 THR CA C 61.5620 0.5 1 437 174 96 THR CB C 69.1560 0.5 1 438 174 96 THR N N 112.9250 0.5 1 439 175 97 GLN HA H 4.4250 0.01 1 440 175 97 GLN HG2 H 2.2550 0.01 2 441 175 97 GLN CA C 55.4300 0.5 1 442 175 97 GLN CB C 28.4600 0.5 1 443 176 98 SER H H 8.0020 0.01 1 444 176 98 SER CA C 59.8800 0.5 1 445 176 98 SER CB C 64.3390 0.5 1 446 176 98 SER N N 123.3780 0.5 1 stop_ save_