data_25140 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone chemical shift assingment of apo EL_LovR ; _BMRB_accession_number 25140 _BMRB_flat_file_name bmr25140.str _Entry_type original _Submission_date 2014-08-11 _Accession_date 2014-08-11 _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 Ocasio Victor J. . 2 Correa Fernando . . 3 Gardner Kevin H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 304 "13C chemical shifts" 186 "15N chemical shifts" 68 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-06-30 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 24141 'El_LovR (Mg complex)' stop_ _Original_release_date 2016-06-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Ligand-induced folding of a two-component signaling receiver domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25629646 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ocasio Victor J. . 2 Correa Fernando . . 3 Gardner Kevin H. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 54 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1353 _Page_last 1363 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'apo EL_LovR' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label EL_LovR $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 EL_LovR _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 125 _Mol_residue_sequence ; GAMGMPKVLVLEDEPLIAMN LQYAFEDEGAEVVVAATCEQ ALKSLADNPIDVAVLDVNLG PKSHCGPVADALKQRAIPFI LHTGDLDRHGELLRKIDAPV MAKPADTSDVAKRALEMCGG DKEPA ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 GLY 5 MET 6 PRO 7 LYS 8 VAL 9 LEU 10 VAL 11 LEU 12 GLU 13 ASP 14 GLU 15 PRO 16 LEU 17 ILE 18 ALA 19 MET 20 ASN 21 LEU 22 GLN 23 TYR 24 ALA 25 PHE 26 GLU 27 ASP 28 GLU 29 GLY 30 ALA 31 GLU 32 VAL 33 VAL 34 VAL 35 ALA 36 ALA 37 THR 38 CYS 39 GLU 40 GLN 41 ALA 42 LEU 43 LYS 44 SER 45 LEU 46 ALA 47 ASP 48 ASN 49 PRO 50 ILE 51 ASP 52 VAL 53 ALA 54 VAL 55 LEU 56 ASP 57 VAL 58 ASN 59 LEU 60 GLY 61 PRO 62 LYS 63 SER 64 HIS 65 CYS 66 GLY 67 PRO 68 VAL 69 ALA 70 ASP 71 ALA 72 LEU 73 LYS 74 GLN 75 ARG 76 ALA 77 ILE 78 PRO 79 PHE 80 ILE 81 LEU 82 HIS 83 THR 84 GLY 85 ASP 86 LEU 87 ASP 88 ARG 89 HIS 90 GLY 91 GLU 92 LEU 93 LEU 94 ARG 95 LYS 96 ILE 97 ASP 98 ALA 99 PRO 100 VAL 101 MET 102 ALA 103 LYS 104 PRO 105 ALA 106 ASP 107 THR 108 SER 109 ASP 110 VAL 111 ALA 112 LYS 113 ARG 114 ALA 115 LEU 116 GLU 117 MET 118 CYS 119 GLY 120 GLY 121 ASP 122 LYS 123 GLU 124 PRO 125 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $entity a-proteobacteria 39960 Bacteria . Erythrobacter litoralis HTCC2594 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 . pHis-parallel 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 700 uM '[U-100% 13C; U-100% 15N]' DTT 1 mM 'natural abundance' TRIS 10 mM 'natural abundance' 'sodium chloride' 25 mM 'natural abundance' 'sodium azide' 3 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ 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' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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' 0.025 . M pH 7.5 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 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 '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HCCH-TOCSY' '3D C(CO)NH' '3D H(CCO)NH' 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 EL_LovR _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 ALA CA C 52.7929 0.3 1 2 2 2 ALA HA H 4.3690 0.03 1 3 2 2 ALA CB C 19.4771 0.3 1 4 2 2 ALA HB H 1.4180 0.03 1 5 3 3 MET N N 119.3190 0.5 1 6 3 3 MET H H 8.5748 0.03 1 7 3 3 MET CA C 55.6174 0.3 1 8 3 3 MET HA H 4.4780 0.03 1 9 3 3 MET CB C 32.8303 0.3 1 10 3 3 MET HB3 H 1.9840 0.03 2 11 3 3 MET HG2 H 2.5890 0.03 2 12 3 3 MET HG3 H 2.5890 0.03 2 13 4 4 GLY N N 110.2006 0.5 1 14 4 4 GLY H H 8.4207 0.03 1 15 4 4 GLY CA C 45.2309 0.3 1 16 4 4 GLY HA2 H 3.9690 0.03 2 17 4 4 GLY HA3 H 3.9690 0.03 2 18 5 5 MET N N 121.5208 0.5 1 19 5 5 MET H H 8.2180 0.03 1 20 5 5 MET CA C 56.3000 0.3 1 21 5 5 MET HA H 4.5300 0.03 1 22 5 5 MET CB C 33.1529 0.3 1 23 5 5 MET HB3 H 2.0410 0.03 2 24 7 7 LYS CB C 32.0700 0.3 1 25 12 12 GLU HA H 4.0720 0.03 1 26 12 12 GLU HB2 H 2.1480 0.03 2 27 12 12 GLU HB3 H 2.1480 0.03 2 28 22 22 GLN CA C 55.9779 0.3 1 29 22 22 GLN HA H 4.2280 0.03 1 30 22 22 GLN CB C 29.4153 0.3 1 31 22 22 GLN HB3 H 1.9900 0.03 2 32 22 22 GLN CG C 33.7120 0.3 1 33 22 22 GLN HG2 H 2.1940 0.03 2 34 22 22 GLN HG3 H 2.1940 0.03 2 35 23 23 TYR N N 120.7574 0.5 1 36 23 23 TYR H H 8.0327 0.03 1 37 23 23 TYR CA C 57.6015 0.3 1 38 23 23 TYR HA H 4.6010 0.03 1 39 23 23 TYR CB C 38.9998 0.3 1 40 23 23 TYR HB2 H 2.9660 0.03 2 41 23 23 TYR HB3 H 2.9660 0.03 2 42 24 24 ALA N N 125.3726 0.5 1 43 24 24 ALA H H 8.0643 0.03 1 44 24 24 ALA CA C 52.1541 0.3 1 45 24 24 ALA HA H 4.2700 0.03 1 46 24 24 ALA CB C 19.3874 0.3 1 47 24 24 ALA HB H 1.3930 0.03 1 48 25 25 PHE N N 119.4358 0.5 1 49 25 25 PHE H H 8.0287 0.03 1 50 25 25 PHE CA C 57.6618 0.3 1 51 25 25 PHE HA H 4.4030 0.03 1 52 25 25 PHE CB C 39.6520 0.3 1 53 25 25 PHE HB2 H 3.0080 0.03 2 54 25 25 PHE HB3 H 3.0080 0.03 2 55 26 26 GLU N N 122.1023 0.5 1 56 26 26 GLU H H 8.3708 0.03 1 57 26 26 GLU CA C 56.5519 0.3 1 58 26 26 GLU HA H 4.6130 0.03 1 59 26 26 GLU CB C 30.5335 0.3 1 60 26 26 GLU HB2 H 2.1940 0.03 2 61 26 26 GLU HB3 H 2.1940 0.03 2 62 26 26 GLU CG C 36.2930 0.3 1 63 26 26 GLU HG2 H 2.1940 0.03 2 64 26 26 GLU HG3 H 2.1940 0.03 2 65 27 27 ASP N N 121.4104 0.5 1 66 27 27 ASP H H 8.2627 0.03 1 67 27 27 ASP CA C 54.3349 0.3 1 68 27 27 ASP HA H 4.5770 0.03 1 69 27 27 ASP CB C 41.4351 0.3 1 70 27 27 ASP HB2 H 2.7160 0.03 2 71 27 27 ASP HB3 H 2.7160 0.03 2 72 28 28 GLU N N 122.1321 0.5 1 73 28 28 GLU H H 8.4552 0.03 1 74 28 28 GLU CA C 57.1910 0.3 1 75 28 28 GLU HA H 4.2290 0.03 1 76 28 28 GLU CB C 30.1234 0.3 1 77 28 28 GLU HB3 H 2.2670 0.03 2 78 28 28 GLU CG C 36.3770 0.3 1 79 28 28 GLU HG2 H 2.2670 0.03 2 80 28 28 GLU HG3 H 2.2670 0.03 2 81 29 29 GLY N N 109.8120 0.5 1 82 29 29 GLY H H 8.5000 0.03 1 83 29 29 GLY CA C 45.4117 0.3 1 84 29 29 GLY HA2 H 3.9240 0.03 2 85 29 29 GLY HA3 H 3.9240 0.03 2 86 30 30 ALA N N 123.3765 0.5 1 87 30 30 ALA H H 7.9728 0.03 1 88 30 30 ALA CA C 52.5198 0.3 1 89 30 30 ALA HA H 4.2920 0.03 1 90 30 30 ALA CB C 19.5307 0.3 1 91 30 30 ALA HB H 1.3750 0.03 1 92 31 31 GLU N N 120.2265 0.5 1 93 31 31 GLU H H 8.4045 0.03 1 94 31 31 GLU CA C 57.5000 0.3 1 95 31 31 GLU HA H 4.3220 0.03 1 96 31 31 GLU CB C 30.2821 0.3 1 97 33 33 VAL CA C 56.3152 0.3 1 98 33 33 VAL HA H 4.2840 0.03 1 99 33 33 VAL CB C 33.1658 0.3 1 100 33 33 VAL HB H 1.7010 0.03 1 101 34 34 VAL N N 122.0749 0.5 1 102 34 34 VAL H H 8.1276 0.03 1 103 34 34 VAL CA C 62.2098 0.3 1 104 34 34 VAL HA H 4.0790 0.03 1 105 34 34 VAL CB C 32.8850 0.3 1 106 34 34 VAL HB H 2.0320 0.03 1 107 34 34 VAL CG2 C 21.0500 0.3 2 108 34 34 VAL HG2 H 0.9210 0.03 2 109 34 34 VAL CG1 C 21.0500 0.3 2 110 34 34 VAL HG1 H 0.9210 0.03 2 111 35 35 ALA N N 128.4055 0.5 1 112 35 35 ALA H H 8.3793 0.03 1 113 35 35 ALA CA C 52.4570 0.3 1 114 35 35 ALA HA H 4.3070 0.03 1 115 35 35 ALA CB C 19.3197 0.3 1 116 35 35 ALA HB H 1.3790 0.03 1 117 36 36 ALA N N 123.6839 0.5 1 118 36 36 ALA H H 8.3234 0.03 1 119 36 36 ALA CA C 52.5965 0.3 1 120 36 36 ALA HA H 4.3690 0.03 1 121 36 36 ALA CB C 19.3318 0.3 1 122 36 36 ALA HB H 1.4140 0.03 1 123 37 37 THR N N 112.9731 0.5 1 124 37 37 THR H H 8.1317 0.03 1 125 37 37 THR CA C 61.9150 0.3 1 126 37 37 THR HA H 4.2510 0.03 1 127 37 37 THR CB C 69.9380 0.3 1 128 37 37 THR HB H 4.2270 0.03 1 129 37 37 THR HG2 H 1.2230 0.03 1 130 38 38 CYS N N 121.0834 0.5 1 131 38 38 CYS H H 8.3557 0.03 1 132 38 38 CYS CA C 58.7440 0.3 1 133 38 38 CYS HA H 4.5500 0.03 1 134 38 38 CYS CB C 28.1043 0.3 1 135 38 38 CYS HB2 H 2.9830 0.03 2 136 38 38 CYS HB3 H 2.9830 0.03 2 137 39 39 GLU N N 123.4100 0.5 1 138 39 39 GLU H H 8.5500 0.03 1 139 39 39 GLU CA C 57.4805 0.3 1 140 39 39 GLU HA H 4.2270 0.03 1 141 39 39 GLU CB C 28.0200 0.3 1 142 39 39 GLU HB3 H 1.9900 0.03 2 143 39 39 GLU CG C 36.3290 0.3 1 144 39 39 GLU HG2 H 2.2740 0.03 2 145 39 39 GLU HG3 H 2.2740 0.03 2 146 40 40 GLN N N 120.9470 0.5 1 147 40 40 GLN H H 8.3644 0.03 1 148 40 40 GLN CA C 56.4923 0.3 1 149 40 40 GLN HA H 4.2380 0.03 1 150 40 40 GLN CB C 29.2906 0.3 1 151 40 40 GLN HB2 H 1.9900 0.03 2 152 40 40 GLN HB3 H 1.9900 0.03 2 153 40 40 GLN CG C 33.8450 0.3 1 154 40 40 GLN HG2 H 2.3830 0.03 2 155 40 40 GLN HG3 H 2.3830 0.03 2 156 41 41 ALA N N 124.5875 0.5 1 157 41 41 ALA H H 8.2241 0.03 1 158 41 41 ALA CA C 52.9614 0.3 1 159 41 41 ALA HA H 4.2700 0.03 1 160 41 41 ALA CB C 19.0632 0.3 1 161 41 41 ALA HB H 1.4000 0.03 1 162 42 42 LEU N N 120.6572 0.5 1 163 42 42 LEU H H 8.0750 0.03 1 164 42 42 LEU CA C 55.5908 0.3 1 165 42 42 LEU HA H 4.2620 0.03 1 166 42 42 LEU CB C 42.2260 0.3 1 167 42 42 LEU HB2 H 1.6210 0.03 2 168 42 42 LEU HB3 H 1.6210 0.03 2 169 42 42 LEU HG H 1.6700 0.03 1 170 42 42 LEU CD1 C 23.4970 0.3 2 171 42 42 LEU HD1 H 0.9030 0.03 2 172 42 42 LEU CD2 C 23.4970 0.3 2 173 42 42 LEU HD2 H 0.9030 0.03 2 174 43 43 LYS N N 121.8109 0.5 1 175 43 43 LYS H H 8.1612 0.03 1 176 43 43 LYS CA C 56.5986 0.3 1 177 43 43 LYS HA H 4.3040 0.03 1 178 43 43 LYS CB C 33.0237 0.3 1 179 43 43 LYS HB2 H 1.8090 0.03 2 180 43 43 LYS HB3 H 1.8090 0.03 2 181 43 43 LYS HG2 H 1.4410 0.03 2 182 43 43 LYS HG3 H 1.4410 0.03 2 183 43 43 LYS CD C 28.9690 0.3 1 184 43 43 LYS HD2 H 1.6740 0.03 2 185 43 43 LYS HD3 H 1.6740 0.03 2 186 44 44 SER N N 116.4743 0.5 1 187 44 44 SER H H 8.2514 0.03 1 188 44 44 SER CA C 59.0439 0.3 1 189 44 44 SER HA H 4.4200 0.03 1 190 44 44 SER CB C 63.8387 0.3 1 191 44 44 SER HB2 H 3.9210 0.03 2 192 44 44 SER HB3 H 3.9210 0.03 2 193 45 45 LEU N N 122.5283 0.5 1 194 45 45 LEU H H 8.3854 0.03 1 195 45 45 LEU CA C 55.0219 0.3 1 196 45 45 LEU HA H 4.4850 0.03 1 197 45 45 LEU HB2 H 4.4850 0.03 1 198 45 45 LEU HB3 H 4.4850 0.03 1 199 45 45 LEU CB C 41.0984 0.3 1 200 46 46 ALA N N 123.7209 0.5 1 201 46 46 ALA H H 8.1798 0.03 1 202 46 46 ALA CA C 53.5832 0.3 1 203 46 46 ALA HA H 4.2090 0.03 1 204 46 46 ALA CB C 19.0060 0.3 1 205 46 46 ALA HB H 1.4030 0.03 1 206 47 47 ASP N N 118.9669 0.5 1 207 47 47 ASP H H 8.0433 0.03 1 208 47 47 ASP CA C 53.8000 0.3 1 209 47 47 ASP HA H 4.5900 0.03 1 210 47 47 ASP CB C 39.7013 0.3 1 211 47 47 ASP HB3 H 2.8360 0.03 2 212 48 48 ASN N N 123.2226 0.5 1 213 48 48 ASN H H 7.9487 0.03 1 214 48 48 ASN CB C 39.1787 0.3 1 215 49 49 PRO CA C 63.3297 0.3 1 216 49 49 PRO HA H 4.4500 0.03 1 217 49 49 PRO CB C 32.0997 0.3 1 218 49 49 PRO HB2 H 2.0180 0.03 2 219 49 49 PRO HB3 H 2.0180 0.03 2 220 49 49 PRO CG C 27.2180 0.3 1 221 49 49 PRO HG2 H 2.0180 0.03 2 222 49 49 PRO HG3 H 2.0180 0.03 2 223 49 49 PRO HD2 H 3.7270 0.03 2 224 49 49 PRO HD3 H 3.7270 0.03 2 225 50 50 ILE N N 120.0861 0.5 1 226 50 50 ILE H H 8.1205 0.03 1 227 50 50 ILE CA C 61.2356 0.3 1 228 50 50 ILE HA H 4.1290 0.03 1 229 50 50 ILE CB C 38.9731 0.3 1 230 50 50 ILE HB H 1.8290 0.03 1 231 50 50 ILE CG1 C 27.3060 0.3 1 232 50 50 ILE HG12 H 1.1920 0.03 2 233 50 50 ILE HG13 H 1.1920 0.03 2 234 50 50 ILE HD1 H 1.1920 0.03 1 235 50 50 ILE CG2 C 17.6430 0.3 1 236 50 50 ILE HG2 H 0.8740 0.03 1 237 51 51 ASP N N 123.9149 0.5 1 238 51 51 ASP H H 8.2591 0.03 1 239 51 51 ASP CA C 54.2338 0.3 1 240 51 51 ASP HA H 4.6200 0.03 1 241 51 51 ASP CB C 41.2442 0.3 1 242 51 51 ASP HB2 H 2.7020 0.03 2 243 51 51 ASP HB3 H 2.7020 0.03 2 244 52 52 VAL N N 120.0934 0.5 1 245 52 52 VAL H H 7.9642 0.03 1 246 52 52 VAL CA C 62.3634 0.3 1 247 52 52 VAL HA H 4.0710 0.03 1 248 52 52 VAL CB C 32.7073 0.3 1 249 52 52 VAL HB H 2.1080 0.03 1 250 52 52 VAL CG2 C 21.0830 0.3 2 251 52 52 VAL HG2 H 0.9310 0.03 2 252 52 52 VAL CG1 C 21.2720 0.3 2 253 52 52 VAL HG1 H 0.9310 0.03 2 254 53 53 ALA N N 126.9520 0.5 1 255 53 53 ALA H H 8.3026 0.03 1 256 53 53 ALA CA C 52.7181 0.3 1 257 53 53 ALA HA H 4.3180 0.03 1 258 53 53 ALA CB C 19.2370 0.3 1 259 53 53 ALA HB H 1.3720 0.03 1 260 54 54 VAL N N 118.9026 0.5 1 261 54 54 VAL H H 7.9727 0.03 1 262 54 54 VAL CA C 62.3124 0.3 1 263 54 54 VAL HA H 3.9910 0.03 1 264 54 54 VAL CB C 32.5124 0.3 1 265 54 54 VAL HB H 2.0850 0.03 1 266 54 54 VAL CG2 C 21.0650 0.3 2 267 54 54 VAL HG2 H 0.9380 0.03 2 268 54 54 VAL CG1 C 21.0650 0.3 2 269 54 54 VAL HG1 H 0.9380 0.03 2 270 55 55 LEU N N 125.4415 0.5 1 271 55 55 LEU H H 8.1499 0.03 1 272 55 55 LEU CA C 55.0824 0.3 1 273 55 55 LEU HA H 4.3450 0.03 1 274 55 55 LEU CB C 42.6084 0.3 1 275 55 55 LEU HB2 H 1.5800 0.03 2 276 55 55 LEU HB3 H 1.5800 0.03 2 277 55 55 LEU HG H 1.5800 0.03 1 278 55 55 LEU CD1 C 24.7780 0.3 2 279 55 55 LEU HD1 H 0.8720 0.03 2 280 55 55 LEU CD2 C 23.5730 0.3 2 281 55 55 LEU HD2 H 0.8720 0.03 2 282 56 56 ASP N N 121.7858 0.5 1 283 56 56 ASP H H 8.2511 0.03 1 284 56 56 ASP CB C 42.5700 0.3 1 285 57 57 VAL N N 122.7139 0.5 1 286 57 57 VAL H H 8.1734 0.03 1 287 57 57 VAL CA C 55.1636 0.3 1 288 57 57 VAL HA H 4.6200 0.03 1 289 57 57 VAL CB C 42.6000 0.3 1 290 58 58 ASN N N 116.8175 0.5 1 291 58 58 ASN H H 7.7154 0.03 1 292 58 58 ASN CB C 42.5044 0.3 1 293 59 59 LEU N N 120.3566 0.5 1 294 59 59 LEU H H 8.3273 0.03 1 295 59 59 LEU CB C 42.4563 0.3 1 296 60 60 GLY N N 109.0856 0.5 1 297 60 60 GLY H H 8.1428 0.03 1 298 60 60 GLY CA C 44.8140 0.3 1 299 70 70 ASP CA C 56.7962 0.3 1 300 70 70 ASP HA H 4.5100 0.03 1 301 70 70 ASP CB C 42.3384 0.3 1 302 70 70 ASP HB3 H 2.6670 0.03 2 303 71 71 ALA N N 119.9751 0.5 1 304 71 71 ALA H H 7.4055 0.03 1 305 71 71 ALA CA C 54.1819 0.3 1 306 71 71 ALA HA H 4.1210 0.03 1 307 71 71 ALA CB C 18.2950 0.3 1 308 71 71 ALA HB H 1.4850 0.03 1 309 72 72 LEU N N 115.3018 0.5 1 310 72 72 LEU H H 7.6273 0.03 1 311 72 72 LEU CA C 55.1299 0.3 1 312 72 72 LEU HA H 4.3700 0.03 1 313 72 72 LEU CB C 42.4152 0.3 1 314 72 72 LEU HB2 H 1.6030 0.03 2 315 72 72 LEU HB3 H 1.6030 0.03 2 316 72 72 LEU CG C 27.1150 0.3 1 317 72 72 LEU HG H 1.6030 0.03 1 318 72 72 LEU CD1 C 24.9090 0.3 2 319 72 72 LEU HD1 H 0.8940 0.03 2 320 72 72 LEU CD2 C 23.5520 0.3 2 321 73 73 LYS N N 121.3922 0.5 1 322 73 73 LYS H H 8.4296 0.03 1 323 73 73 LYS CA C 56.7136 0.3 1 324 73 73 LYS CD C 29.9890 0.3 1 325 73 73 LYS HE3 H 3.1460 0.03 2 326 75 75 ARG N N 129.8353 0.5 1 327 75 75 ARG H H 7.9031 0.03 1 328 75 75 ARG CA C 56.3000 0.3 1 329 75 75 ARG HA H 4.3320 0.03 1 330 75 75 ARG CB C 30.2726 0.3 1 331 75 75 ARG HB3 H 1.8330 0.03 2 332 82 82 HIS N N 121.3526 0.5 1 333 82 82 HIS H H 8.0752 0.03 1 334 82 82 HIS CA C 56.0420 0.3 1 335 82 82 HIS HA H 4.5900 0.03 1 336 82 82 HIS CB C 30.7497 0.3 1 337 82 82 HIS HB2 H 3.1150 0.03 2 338 82 82 HIS HB3 H 3.1360 0.03 2 339 83 83 THR N N 115.1871 0.5 1 340 83 83 THR H H 8.1251 0.03 1 341 83 83 THR CA C 62.1517 0.3 1 342 83 83 THR HA H 4.2420 0.03 1 343 83 83 THR CB C 69.6779 0.3 1 344 83 83 THR HB H 4.2420 0.03 1 345 83 83 THR HG2 H 1.1570 0.03 1 346 84 84 GLY N N 110.9498 0.5 1 347 84 84 GLY H H 8.4084 0.03 1 348 84 84 GLY CA C 45.4275 0.3 1 349 84 84 GLY HA2 H 3.9690 0.03 2 350 84 84 GLY HA3 H 3.9690 0.03 2 351 85 85 ASP N N 120.3473 0.5 1 352 85 85 ASP H H 8.2219 0.03 1 353 85 85 ASP CA C 54.3761 0.3 1 354 85 85 ASP HA H 4.5890 0.03 1 355 85 85 ASP CB C 41.3124 0.3 1 356 85 85 ASP HB3 H 2.6670 0.03 2 357 86 86 LEU N N 113.8839 0.5 1 358 86 86 LEU H H 8.0854 0.03 1 359 86 86 LEU CA C 56.3000 0.3 1 360 86 86 LEU HA H 4.3580 0.03 1 361 86 86 LEU CB C 41.2765 0.3 1 362 87 87 ASP N N 119.4379 0.5 1 363 87 87 ASP H H 8.1983 0.03 1 364 87 87 ASP CA C 51.4216 0.3 1 365 87 87 ASP CB C 39.1732 0.3 1 366 88 88 ARG CA C 58.3063 0.3 1 367 88 88 ARG HA H 4.5520 0.03 1 368 88 88 ARG CB C 28.4381 0.3 1 369 89 89 HIS N N 111.3334 0.5 1 370 89 89 HIS H H 8.2963 0.03 1 371 89 89 HIS CB C 28.4723 0.3 1 372 90 90 GLY N N 109.7459 0.5 1 373 90 90 GLY H H 8.0727 0.03 1 374 90 90 GLY CA C 45.8287 0.3 1 375 90 90 GLY HA2 H 3.9090 0.03 2 376 90 90 GLY HA3 H 3.9090 0.03 2 377 91 91 GLU N N 120.8743 0.5 1 378 91 91 GLU H H 8.3259 0.03 1 379 91 91 GLU CA C 56.9691 0.3 1 380 91 91 GLU HA H 4.2330 0.03 1 381 91 91 GLU CB C 30.2526 0.3 1 382 91 91 GLU HB3 H 1.9900 0.03 2 383 91 91 GLU CG C 36.2510 0.3 1 384 91 91 GLU HG2 H 2.2570 0.03 2 385 91 91 GLU HG3 H 2.2570 0.03 2 386 92 92 LEU N N 122.0733 0.5 1 387 92 92 LEU H H 8.2072 0.03 1 388 92 92 LEU CA C 55.7483 0.3 1 389 92 92 LEU HA H 4.2840 0.03 1 390 92 92 LEU CB C 42.1488 0.3 1 391 92 92 LEU HB2 H 1.6200 0.03 2 392 92 92 LEU HB3 H 1.6200 0.03 2 393 92 92 LEU HG H 1.6200 0.03 1 394 92 92 LEU CD1 C 24.8240 0.3 2 395 92 92 LEU HD1 H 0.8840 0.03 2 396 92 92 LEU CD2 C 23.6760 0.3 2 397 92 92 LEU HD2 H 0.8840 0.03 2 398 93 93 LEU N N 122.0029 0.5 1 399 93 93 LEU H H 8.0430 0.03 1 400 93 93 LEU CA C 55.3927 0.3 1 401 93 93 LEU HA H 4.4370 0.03 1 402 93 93 LEU CB C 42.2940 0.3 1 403 93 93 LEU HB2 H 1.6380 0.03 2 404 93 93 LEU HB3 H 1.6380 0.03 2 405 93 93 LEU CG C 27.1210 0.3 1 406 93 93 LEU HG H 1.5060 0.03 1 407 93 93 LEU CD1 C 24.8910 0.3 2 408 93 93 LEU HD1 H 0.9020 0.03 2 409 93 93 LEU CD2 C 23.4960 0.3 2 410 94 94 ARG N N 120.1695 0.5 1 411 94 94 ARG H H 8.1873 0.03 1 412 94 94 ARG CA C 56.5646 0.3 1 413 94 94 ARG HA H 4.3320 0.03 1 414 94 94 ARG CB C 30.2566 0.3 1 415 94 94 ARG HB3 H 1.7470 0.03 2 416 95 95 LYS HA H 4.2560 0.03 1 417 95 95 LYS HB2 H 1.8020 0.03 2 418 95 95 LYS HB3 H 1.8020 0.03 2 419 95 95 LYS HD2 H 1.6800 0.03 2 420 95 95 LYS HD3 H 1.6800 0.03 2 421 96 96 ILE HA H 4.1680 0.03 1 422 96 96 ILE HB H 1.8550 0.03 1 423 97 97 ASP HA H 4.6010 0.03 1 424 97 97 ASP HB2 H 2.6560 0.03 2 425 97 97 ASP HB3 H 2.6560 0.03 2 426 99 99 PRO CA C 62.4934 0.3 1 427 99 99 PRO HA H 4.3890 0.03 1 428 99 99 PRO CB C 32.7339 0.3 1 429 99 99 PRO HG2 H 2.0140 0.03 2 430 99 99 PRO HG3 H 2.0140 0.03 2 431 100 100 VAL N N 125.6010 0.5 1 432 100 100 VAL H H 8.2580 0.03 1 433 100 100 VAL CA C 62.3957 0.3 1 434 100 100 VAL HA H 4.0360 0.03 1 435 100 100 VAL CB C 32.7541 0.3 1 436 100 100 VAL HB H 2.0220 0.03 1 437 100 100 VAL CG2 C 21.0640 0.3 2 438 100 100 VAL HG2 H 0.9400 0.03 2 439 100 100 VAL CG1 C 21.0640 0.3 2 440 100 100 VAL HG1 H 0.9400 0.03 2 441 101 101 MET N N 124.7599 0.5 1 442 101 101 MET H H 8.4144 0.03 1 443 101 101 MET CA C 55.0486 0.3 1 444 101 101 MET HA H 4.4870 0.03 1 445 101 101 MET CB C 33.0975 0.3 1 446 101 101 MET HB3 H 2.1280 0.03 2 447 101 101 MET CG C 31.9280 0.3 1 448 101 101 MET HG2 H 2.5580 0.03 2 449 101 101 MET HG3 H 2.5580 0.03 2 450 102 102 ALA N N 126.0951 0.5 1 451 102 102 ALA H H 8.3034 0.03 1 452 102 102 ALA CA C 52.2413 0.3 1 453 102 102 ALA HA H 4.3060 0.03 1 454 102 102 ALA CB C 19.3690 0.3 1 455 102 102 ALA HB H 1.3510 0.03 1 456 103 103 LYS N N 122.2971 0.5 1 457 103 103 LYS H H 8.3143 0.03 1 458 103 103 LYS CA C 54.1218 0.3 1 459 103 103 LYS HA H 4.2970 0.03 1 460 103 103 LYS CB C 32.6709 0.3 1 461 103 103 LYS HB3 H 1.8680 0.03 2 462 106 106 ASP CA C 54.2836 0.3 1 463 106 106 ASP HA H 4.6590 0.03 1 464 106 106 ASP CB C 41.3716 0.3 1 465 106 106 ASP HB2 H 2.7260 0.03 2 466 106 106 ASP HB3 H 2.7260 0.03 2 467 107 107 THR N N 114.2543 0.5 1 468 107 107 THR H H 8.1554 0.03 1 469 107 107 THR CA C 61.8622 0.3 1 470 107 107 THR HA H 4.3590 0.03 1 471 107 107 THR CB C 69.4442 0.3 1 472 107 107 THR HB H 4.3590 0.03 1 473 107 107 THR HG2 H 1.2070 0.03 1 474 108 108 SER N N 118.2133 0.5 1 475 108 108 SER H H 8.4007 0.03 1 476 108 108 SER CA C 62.0233 0.3 1 477 108 108 SER HA H 4.1180 0.03 1 478 108 108 SER HB3 H 4.1180 0.03 2 479 109 109 ASP N N 126.8748 0.5 1 480 109 109 ASP H H 8.4053 0.03 1 481 109 109 ASP CA C 55.1337 0.3 1 482 109 109 ASP HA H 4.5100 0.03 1 483 109 109 ASP CB C 42.4535 0.3 1 484 112 112 LYS CA C 57.2468 0.3 1 485 112 112 LYS HA H 4.1980 0.03 1 486 112 112 LYS CB C 32.7803 0.3 1 487 112 112 LYS HB2 H 1.8340 0.03 2 488 112 112 LYS HB3 H 1.8340 0.03 2 489 112 112 LYS CG C 24.8740 0.3 1 490 112 112 LYS HG2 H 1.4970 0.03 2 491 112 112 LYS HG3 H 1.4970 0.03 2 492 112 112 LYS CD C 29.1240 0.3 1 493 112 112 LYS HD2 H 1.6900 0.03 2 494 112 112 LYS HD3 H 1.6900 0.03 2 495 112 112 LYS HE2 H 2.9930 0.03 2 496 112 112 LYS HE3 H 2.9930 0.03 2 497 113 113 ARG N N 121.0254 0.5 1 498 113 113 ARG H H 8.1123 0.03 1 499 113 113 ARG CA C 56.9123 0.3 1 500 113 113 ARG HA H 4.2370 0.03 1 501 113 113 ARG CB C 30.6493 0.3 1 502 113 113 ARG HB2 H 1.8310 0.03 2 503 113 113 ARG HB3 H 1.8310 0.03 2 504 113 113 ARG CG C 27.1850 0.3 1 505 113 113 ARG HD2 H 3.2000 0.03 2 506 113 113 ARG HD3 H 3.2000 0.03 2 507 114 114 ALA N N 123.8891 0.5 1 508 114 114 ALA H H 8.1287 0.03 1 509 114 114 ALA CA C 53.3064 0.3 1 510 114 114 ALA HA H 4.2400 0.03 1 511 114 114 ALA CB C 18.8489 0.3 1 512 114 114 ALA HB H 1.4200 0.03 1 513 115 115 LEU N N 120.2365 0.5 1 514 115 115 LEU H H 8.0032 0.03 1 515 115 115 LEU CA C 55.8328 0.3 1 516 115 115 LEU HA H 4.2720 0.03 1 517 115 115 LEU CB C 42.2940 0.3 1 518 115 115 LEU HB2 H 1.6380 0.03 2 519 115 115 LEU HB3 H 1.6380 0.03 2 520 115 115 LEU CG C 27.1210 0.3 1 521 115 115 LEU HG H 1.5060 0.03 1 522 115 115 LEU CD1 C 24.8910 0.3 2 523 115 115 LEU HD1 H 0.9020 0.03 2 524 115 115 LEU CD2 C 23.4960 0.3 2 525 116 116 GLU N N 120.4167 0.5 1 526 116 116 GLU H H 8.2074 0.03 1 527 116 116 GLU CA C 57.0464 0.3 1 528 116 116 GLU HA H 4.2290 0.03 1 529 116 116 GLU CB C 30.1115 0.3 1 530 116 116 GLU HB3 H 1.9900 0.03 2 531 116 116 GLU CG C 36.3730 0.3 1 532 116 116 GLU HG2 H 2.3100 0.03 2 533 116 116 GLU HG3 H 2.3100 0.03 2 534 117 117 MET N N 120.1246 0.5 1 535 117 117 MET H H 8.2359 0.03 1 536 117 117 MET CA C 55.8083 0.3 1 537 117 117 MET HA H 4.3710 0.03 1 538 117 117 MET CB C 33.2670 0.3 1 539 117 117 MET HB2 H 1.9900 0.03 2 540 117 117 MET HB3 H 1.9900 0.03 2 541 117 117 MET CG C 32.5000 0.3 1 542 117 117 MET HG2 H 2.3780 0.03 2 543 117 117 MET HG3 H 2.3780 0.03 2 544 117 117 MET HE H 1.8270 0.03 1 545 118 118 CYS N N 123.5352 0.5 1 546 118 118 CYS H H 8.4421 0.03 1 547 118 118 CYS CB C 29.8232 0.3 1 548 119 119 GLY CA C 45.5543 0.3 1 549 120 120 GLY CA C 45.2808 0.3 1 550 121 121 ASP CA C 54.3819 0.3 1 551 121 121 ASP HA H 4.4880 0.03 1 552 121 121 ASP CB C 41.1559 0.3 1 553 121 121 ASP HB3 H 2.6210 0.03 2 554 122 122 LYS CA C 55.8741 0.3 1 555 122 122 LYS HA H 4.4920 0.03 1 556 122 122 LYS CB C 33.3483 0.3 1 557 122 122 LYS HB3 H 1.9840 0.03 2 558 123 123 GLU N N 123.5971 0.5 1 stop_ save_