data_27030 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments of DANCER-0, a dynamic pentamutant of the B1 domain of streptococcal protein G (GB1) ; _BMRB_accession_number 27030 _BMRB_flat_file_name bmr27030.str _Entry_type original _Submission_date 2017-02-10 _Accession_date 2017-02-10 _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 Damry Adam M. . 2 Davey James A. . 3 Goto Natalie K. . 4 Chica Roberto A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 245 "13C chemical shifts" 203 "15N chemical shifts" 47 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-30 update BMRB 'update entry citation' 2017-10-10 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27031 DANCER-1 27032 DANCER-3 stop_ _Original_release_date 2017-02-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Rational design of proteins that exchange on functional timescales. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29058725 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Davey James A. . 2 Damry Adam M. . 3 Goto Natalie K. . 4 Chica Roberto A. . stop_ _Journal_abbreviation 'Nat. Chem. Biol.' _Journal_name_full 'Nature chemical biology' _Journal_volume 13 _Journal_issue 12 _Journal_ISSN 1552-4469 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1280 _Page_last 1285 _Year 2017 _Details . loop_ _Keyword 'computational design' 'conformational exchange' dynamics immunoglobulin-binding stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name DANCER-0 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DANCER-0 $DANCER-0 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_DANCER-0 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DANCER-0 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; MHHHHHHGMTFKAIINGKTL KGETTTEAVDAATAEKVFKQ YFNDNGIDGEWTYDDATKTF TVTE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -7 MET 2 -6 HIS 3 -5 HIS 4 -4 HIS 5 -3 HIS 6 -2 HIS 7 -1 HIS 8 0 GLY 9 1 MET 10 2 THR 11 3 PHE 12 4 LYS 13 5 ALA 14 6 ILE 15 7 ILE 16 8 ASN 17 9 GLY 18 10 LYS 19 11 THR 20 12 LEU 21 13 LYS 22 14 GLY 23 15 GLU 24 16 THR 25 17 THR 26 18 THR 27 19 GLU 28 20 ALA 29 21 VAL 30 22 ASP 31 23 ALA 32 24 ALA 33 25 THR 34 26 ALA 35 27 GLU 36 28 LYS 37 29 VAL 38 30 PHE 39 31 LYS 40 32 GLN 41 33 TYR 42 34 PHE 43 35 ASN 44 36 ASP 45 37 ASN 46 38 GLY 47 39 ILE 48 40 ASP 49 41 GLY 50 42 GLU 51 43 TRP 52 44 THR 53 45 TYR 54 46 ASP 55 47 ASP 56 48 ALA 57 49 THR 58 50 LYS 59 51 THR 60 52 PHE 61 53 THR 62 54 VAL 63 55 THR 64 56 GLU 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 _Gene_mnemonic $DANCER-0 'Streptococcus sp. GX7805' 1325 Bacteria . Streptococcus 'Streptococcus sp. GX7805' spg 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 $DANCER-0 'recombinant technology' . Escherichia coli BL21(DE3) pJ414 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 $DANCER-0 1 mM '[U-99% 13C; U-98% 15N]' 'sodium phosphate' 10 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DANCER-0 1 mM '[U-99% 13C; U-98% 15N]' 'sodium phosphate' 10 mM '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' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _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_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 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' 10 . mM pH 7.4 . 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 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 '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D 1H-15N TOCSY' '3D HCCH-TOCSY' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DANCER-0 _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 1 9 MET H H 8.4180 0.0000 1 2 1 9 MET HA H 4.7110 0.0000 1 3 1 9 MET HB2 H 1.9960 0.0000 2 4 1 9 MET HG2 H 2.4820 0.0000 2 5 1 9 MET HG3 H 2.3730 0.0000 2 6 1 9 MET C C 174.2920 0.0000 1 7 1 9 MET CA C 54.7170 0.0000 1 8 1 9 MET CB C 35.3600 0.0000 1 9 1 9 MET CG C 31.7320 0.0000 1 10 1 9 MET N N 120.1490 0.0000 1 11 2 10 THR H H 8.1410 0.0000 1 12 2 10 THR HA H 4.8090 0.0000 1 13 2 10 THR HB H 3.9150 0.0000 1 14 2 10 THR HG2 H 1.2360 0.0000 1 15 2 10 THR C C 174.2850 0.0000 1 16 2 10 THR CA C 63.6320 0.0000 1 17 2 10 THR CB C 69.3260 0.0000 1 18 2 10 THR CG2 C 21.9150 0.0000 1 19 2 10 THR N N 117.0080 0.0000 1 20 3 11 PHE H H 9.3820 0.0000 1 21 3 11 PHE HA H 5.3860 0.0000 1 22 3 11 PHE HB2 H 3.4400 0.0000 2 23 3 11 PHE HB3 H 2.9830 0.0000 2 24 3 11 PHE HD1 H 7.5390 0.0000 3 25 3 11 PHE HE1 H 7.1330 0.0000 3 26 3 11 PHE C C 174.5270 0.0000 1 27 3 11 PHE CA C 57.0710 0.0000 1 28 3 11 PHE CB C 44.3480 0.0000 1 29 3 11 PHE CD1 C 129.5640 0.0000 3 30 3 11 PHE N N 126.2660 0.0000 1 31 4 12 LYS H H 8.9800 0.0000 1 32 4 12 LYS HA H 5.4580 0.0000 1 33 4 12 LYS HB2 H 1.9950 0.0000 2 34 4 12 LYS HB3 H 1.9140 0.0000 2 35 4 12 LYS HG2 H 1.4880 0.0000 2 36 4 12 LYS HG3 H 1.4150 0.0000 2 37 4 12 LYS HD2 H 1.8450 0.0000 2 38 4 12 LYS HD3 H 1.6940 0.0000 2 39 4 12 LYS HE2 H 3.0010 0.0000 2 40 4 12 LYS HE3 H 2.9400 0.0000 2 41 4 12 LYS C C 174.0390 0.0000 1 42 4 12 LYS CA C 54.8530 0.0000 1 43 4 12 LYS CB C 36.5720 0.0000 1 44 4 12 LYS CG C 25.5560 0.0000 1 45 4 12 LYS CD C 29.0010 0.0000 1 46 4 12 LYS CE C 41.8600 0.0000 1 47 4 12 LYS N N 121.6700 0.0000 1 48 5 13 ALA H H 8.8140 0.0000 1 49 5 13 ALA HA H 5.4790 0.0000 1 50 5 13 ALA HB H 0.1570 0.0000 1 51 5 13 ALA C C 175.4630 0.0000 1 52 5 13 ALA CA C 50.1070 0.0000 1 53 5 13 ALA CB C 19.0200 0.0000 1 54 5 13 ALA N N 125.5410 0.0000 1 55 6 14 ILE H H 9.0400 0.0000 1 56 6 14 ILE HA H 4.4200 0.0000 1 57 6 14 ILE HB H 1.9090 0.0000 1 58 6 14 ILE HG12 H 1.4820 0.0000 2 59 6 14 ILE HG13 H 1.1370 0.0000 2 60 6 14 ILE HG2 H 0.8730 0.0000 1 61 6 14 ILE HD1 H 0.8270 0.0000 1 62 6 14 ILE C C 174.3890 0.0000 1 63 6 14 ILE CA C 60.3820 0.0000 1 64 6 14 ILE CB C 39.7810 0.0000 1 65 6 14 ILE CG1 C 27.7420 0.0000 1 66 6 14 ILE CG2 C 17.2620 0.0000 1 67 6 14 ILE CD1 C 13.2630 0.0000 1 68 6 14 ILE N N 123.0560 0.0000 1 69 7 15 ILE H H 8.6350 0.0000 1 70 7 15 ILE HA H 4.3020 0.0000 1 71 7 15 ILE HB H 1.4750 0.0000 1 72 7 15 ILE HG12 H 1.0600 0.0000 2 73 7 15 ILE HG2 H 0.7080 0.0000 1 74 7 15 ILE HD1 H 0.7180 0.0000 1 75 7 15 ILE C C 174.7570 0.0000 1 76 7 15 ILE CA C 59.3950 0.0000 1 77 7 15 ILE CB C 39.2620 0.0000 1 78 7 15 ILE CG1 C 27.4450 0.0000 1 79 7 15 ILE CG2 C 17.7160 0.0000 1 80 7 15 ILE CD1 C 14.0630 0.0000 1 81 7 15 ILE N N 125.3650 0.0000 1 82 8 16 ASN H H 8.9580 0.0000 1 83 8 16 ASN HA H 5.2450 0.0000 1 84 8 16 ASN HB2 H 2.9600 0.0000 2 85 8 16 ASN HB3 H 2.5680 0.0000 2 86 8 16 ASN C C 175.3700 0.0000 1 87 8 16 ASN CA C 51.2350 0.0000 1 88 8 16 ASN CB C 38.1300 0.0000 1 89 8 16 ASN N N 128.7900 0.0000 1 90 9 17 GLY H H 7.8950 0.0000 1 91 9 17 GLY HA2 H 4.5230 0.0000 2 92 9 17 GLY HA3 H 4.1090 0.0000 2 93 9 17 GLY C C 173.7760 0.0000 1 94 9 17 GLY CA C 44.8280 0.0000 1 95 9 17 GLY N N 110.3460 0.0000 1 96 10 18 LYS H H 9.2050 0.0000 1 97 10 18 LYS HA H 4.1320 0.0000 1 98 10 18 LYS HB2 H 1.8480 0.0000 2 99 10 18 LYS HG2 H 1.4810 0.0000 2 100 10 18 LYS HD2 H 1.6550 0.0000 2 101 10 18 LYS HE2 H 2.9960 0.0000 2 102 10 18 LYS C C 178.8640 0.0000 1 103 10 18 LYS CA C 58.8320 0.0000 1 104 10 18 LYS CB C 32.8130 0.0000 1 105 10 18 LYS CG C 25.5400 0.0000 1 106 10 18 LYS CD C 28.8840 0.0000 1 107 10 18 LYS CE C 41.9750 0.0000 1 108 10 18 LYS N N 120.6940 0.0000 1 109 11 19 THR H H 8.8930 0.0000 1 110 11 19 THR HA H 4.3830 0.0000 1 111 11 19 THR HB H 4.2110 0.0000 1 112 11 19 THR HG2 H 1.1790 0.0000 1 113 11 19 THR C C 173.8700 0.0000 1 114 11 19 THR CA C 62.3580 0.0000 1 115 11 19 THR CB C 69.8730 0.0000 1 116 11 19 THR CG2 C 21.9310 0.0000 1 117 11 19 THR N N 109.8980 0.0000 1 118 12 20 LEU H H 7.6420 0.0000 1 119 12 20 LEU HB2 H 1.5880 0.0000 2 120 12 20 LEU HB3 H 1.4500 0.0000 2 121 12 20 LEU HG H 1.4450 0.0000 1 122 12 20 LEU HD1 H 0.8530 0.0000 2 123 12 20 LEU HD2 H 0.9060 0.0000 2 124 12 20 LEU C C 173.8750 0.0000 1 125 12 20 LEU CA C 55.0330 0.0000 1 126 12 20 LEU CB C 44.1250 0.0000 1 127 12 20 LEU CG C 27.1900 0.0000 1 128 12 20 LEU CD1 C 24.7140 0.0000 2 129 12 20 LEU CD2 C 24.0900 0.0000 2 130 12 20 LEU N N 125.0830 0.0000 1 131 13 21 LYS H H 8.1020 0.0000 1 132 13 21 LYS HA H 5.1340 0.0000 1 133 13 21 LYS HB2 H 1.9350 0.0000 2 134 13 21 LYS HB3 H 1.7730 0.0000 2 135 13 21 LYS HG2 H 1.4820 0.0000 2 136 13 21 LYS HD2 H 1.7190 0.0000 2 137 13 21 LYS HE2 H 2.9580 0.0000 2 138 13 21 LYS C C 176.3010 0.0000 1 139 13 21 LYS CA C 54.1260 0.0000 1 140 13 21 LYS CB C 35.2100 0.0000 1 141 13 21 LYS CG C 25.1240 0.0000 1 142 13 21 LYS CD C 29.0840 0.0000 1 143 13 21 LYS CE C 42.4550 0.0000 1 144 13 21 LYS N N 122.2980 0.0000 1 145 14 22 GLY H H 8.3350 0.0000 1 146 14 22 GLY HA2 H 4.7900 0.0000 2 147 14 22 GLY HA3 H 4.2050 0.0000 2 148 14 22 GLY C C 171.5800 0.0000 1 149 14 22 GLY CA C 45.2870 0.0000 1 150 14 22 GLY N N 109.5370 0.0000 1 151 15 23 GLU H H 8.4520 0.0000 1 152 15 23 GLU HA H 5.5200 0.0000 1 153 15 23 GLU HB2 H 2.1270 0.0000 2 154 15 23 GLU HG2 H 1.9360 0.0000 2 155 15 23 GLU HG3 H 1.8750 0.0000 2 156 15 23 GLU C C 174.9100 0.0000 1 157 15 23 GLU CA C 54.9560 0.0000 1 158 15 23 GLU CB C 33.8760 0.0000 1 159 15 23 GLU CG C 36.2560 0.0000 1 160 15 23 GLU N N 118.8940 0.0000 1 161 16 24 THR H H 8.8970 0.0000 1 162 16 24 THR HA H 4.4090 0.0000 1 163 16 24 THR HB H 4.2630 0.0000 1 164 16 24 THR HG2 H 1.1840 0.0000 1 165 16 24 THR CA C 60.4690 0.0000 1 166 16 24 THR CB C 69.8190 0.0000 1 167 16 24 THR CG2 C 21.6310 0.0000 1 168 16 24 THR N N 116.9670 0.0000 1 169 17 25 THR HA H 5.9520 0.0000 1 170 17 25 THR HB H 4.3530 0.0000 1 171 17 25 THR HG2 H 1.2390 0.0000 1 172 17 25 THR C C 174.0140 0.0000 1 173 17 25 THR CA C 60.2000 0.0000 1 174 17 25 THR CB C 73.0710 0.0000 1 175 17 25 THR CG2 C 21.2850 0.0000 1 176 18 26 THR H H 9.0330 0.0000 1 177 18 26 THR HA H 4.6670 0.0000 1 178 18 26 THR HB H 3.8040 0.0000 1 179 18 26 THR HG2 H 0.4900 0.0000 1 180 18 26 THR C C 171.0600 0.0000 1 181 18 26 THR CA C 62.3770 0.0000 1 182 18 26 THR CB C 69.9320 0.0000 1 183 18 26 THR CG2 C 17.0120 0.0000 1 184 18 26 THR N N 115.4570 0.0000 1 185 19 27 GLU H H 7.9750 0.0000 1 186 19 27 GLU HA H 5.5100 0.0000 1 187 19 27 GLU HB2 H 1.9110 0.0000 2 188 19 27 GLU HB3 H 1.8680 0.0000 2 189 19 27 GLU HG2 H 2.1390 0.0000 2 190 19 27 GLU C C 176.2740 0.0000 1 191 19 27 GLU CA C 55.0240 0.0000 1 192 19 27 GLU CB C 31.1900 0.0000 1 193 19 27 GLU CG C 36.9490 0.0000 1 194 19 27 GLU N N 124.5840 0.0000 1 195 20 28 ALA H H 9.3680 0.0000 1 196 20 28 ALA HA H 4.9330 0.0000 1 197 20 28 ALA HB H 1.3460 0.0000 1 198 20 28 ALA C C 177.3540 0.0000 1 199 20 28 ALA CA C 51.1570 0.0000 1 200 20 28 ALA CB C 23.5970 0.0000 1 201 20 28 ALA N N 125.3700 0.0000 1 202 21 29 VAL H H 8.4740 0.0000 1 203 21 29 VAL HA H 4.1750 0.0000 1 204 21 29 VAL HB H 2.1950 0.0000 1 205 21 29 VAL HG1 H 0.9810 0.0000 2 206 21 29 VAL HG2 H 0.9870 0.0000 2 207 21 29 VAL C C 174.7770 0.0000 1 208 21 29 VAL CA C 63.7330 0.0000 1 209 21 29 VAL CB C 32.2090 0.0000 1 210 21 29 VAL CG1 C 21.0280 0.0000 2 211 21 29 VAL CG2 C 19.8850 0.0000 2 212 21 29 VAL N N 114.2460 0.0000 1 213 22 30 ASP H H 7.2730 0.0000 1 214 22 30 ASP HA H 4.7040 0.0000 1 215 22 30 ASP HB2 H 3.0770 0.0000 2 216 22 30 ASP C C 174.2550 0.0000 1 217 22 30 ASP CA C 52.8100 0.0000 1 218 22 30 ASP CB C 42.5440 0.0000 1 219 22 30 ASP N N 113.5670 0.0000 1 220 23 31 ALA H H 8.6710 0.0000 1 221 23 31 ALA HA H 3.1840 0.0000 1 222 23 31 ALA HB H 1.1840 0.0000 1 223 23 31 ALA C C 179.1000 0.0000 1 224 23 31 ALA CA C 54.8390 0.0000 1 225 23 31 ALA CB C 17.6060 0.0000 1 226 23 31 ALA N N 122.0340 0.0000 1 227 24 32 ALA H H 8.1350 0.0000 1 228 24 32 ALA HA H 4.0110 0.0000 1 229 24 32 ALA HB H 1.3280 0.0000 1 230 24 32 ALA C C 180.9420 0.0000 1 231 24 32 ALA CA C 54.9570 0.0000 1 232 24 32 ALA CB C 17.8770 0.0000 1 233 24 32 ALA N N 120.7930 0.0000 1 234 25 33 THR H H 8.3180 0.0000 1 235 25 33 THR HA H 3.7340 0.0000 1 236 25 33 THR HB H 4.0390 0.0000 1 237 25 33 THR HG2 H 1.2470 0.0000 1 238 25 33 THR C C 176.0340 0.0000 1 239 25 33 THR CA C 66.7730 0.0000 1 240 25 33 THR CB C 67.5040 0.0000 1 241 25 33 THR CG2 C 20.9450 0.0000 1 242 25 33 THR N N 116.3530 0.0000 1 243 26 34 ALA H H 7.3870 0.0000 1 244 26 34 ALA HA H 3.1680 0.0000 1 245 26 34 ALA HB H 0.6060 0.0000 1 246 26 34 ALA C C 177.2000 0.0000 1 247 26 34 ALA CA C 55.0690 0.0000 1 248 26 34 ALA CB C 17.5660 0.0000 1 249 26 34 ALA N N 123.7160 0.0000 1 250 27 35 GLU H H 8.4160 0.0000 1 251 27 35 GLU HA H 2.8830 0.0000 1 252 27 35 GLU HB2 H 2.0500 0.0000 2 253 27 35 GLU HB3 H 1.8830 0.0000 2 254 27 35 GLU HG2 H 1.6660 0.0000 2 255 27 35 GLU C C 177.2830 0.0000 1 256 27 35 GLU CA C 59.8370 0.0000 1 257 27 35 GLU CB C 29.5490 0.0000 1 258 27 35 GLU CG C 35.8600 0.0000 1 259 27 35 GLU N N 116.6810 0.0000 1 260 28 36 LYS H H 6.9500 0.0000 1 261 28 36 LYS HA H 3.7460 0.0000 1 262 28 36 LYS HB2 H 1.8680 0.0000 2 263 28 36 LYS HG2 H 1.5680 0.0000 2 264 28 36 LYS HG3 H 1.3590 0.0000 2 265 28 36 LYS HD2 H 1.6280 0.0000 2 266 28 36 LYS HE2 H 2.9010 0.0000 2 267 28 36 LYS C C 179.7330 0.0000 1 268 28 36 LYS CA C 59.7350 0.0000 1 269 28 36 LYS CB C 32.1640 0.0000 1 270 28 36 LYS CG C 25.1000 0.0000 1 271 28 36 LYS CD C 29.2840 0.0000 1 272 28 36 LYS CE C 41.8570 0.0000 1 273 28 36 LYS N N 116.5070 0.0000 1 274 29 37 VAL H H 7.4620 0.0000 1 275 29 37 VAL HA H 3.5770 0.0000 1 276 29 37 VAL HB H 1.7480 0.0000 1 277 29 37 VAL HG1 H 0.9020 0.0000 2 278 29 37 VAL HG2 H 0.7290 0.0000 2 279 29 37 VAL CA C 66.2300 0.0000 1 280 29 37 VAL CB C 31.3650 0.0000 1 281 29 37 VAL CG1 C 21.7050 0.0000 2 282 29 37 VAL CG2 C 20.3240 0.0000 2 283 29 37 VAL N N 121.0340 0.0000 1 284 31 39 LYS HA H 4.1130 0.0000 1 285 31 39 LYS HB2 H 1.6490 0.0000 2 286 31 39 LYS HG2 H 1.0870 0.0000 2 287 31 39 LYS HG3 H 0.9380 0.0000 2 288 31 39 LYS HD2 H 1.3100 0.0000 2 289 31 39 LYS HE2 H 2.0210 0.0000 2 290 31 39 LYS HE3 H 2.1720 0.0000 2 291 31 39 LYS CA C 60.2480 0.0000 1 292 31 39 LYS CB C 32.1320 0.0000 1 293 31 39 LYS CG C 25.9890 0.0000 1 294 31 39 LYS CD C 29.0270 0.0000 1 295 31 39 LYS CE C 41.2920 0.0000 1 296 32 40 GLN HA H 3.7310 0.0000 1 297 32 40 GLN HB2 H 2.4520 0.0000 2 298 32 40 GLN HB3 H 2.3930 0.0000 2 299 32 40 GLN HG2 H 1.8980 0.0000 2 300 32 40 GLN CA C 55.6170 0.0000 1 301 32 40 GLN CB C 31.4320 0.0000 1 302 32 40 GLN CG C 34.7340 0.0000 1 303 33 41 TYR HD1 H 7.2740 0.0000 3 304 33 41 TYR HE1 H 6.6210 0.0000 3 305 33 41 TYR CD1 C 128.8450 0.0000 3 306 35 43 ASN C C 179.1680 0.0000 1 307 35 43 ASN CA C 56.8960 0.0000 1 308 36 44 ASP H H 8.6240 0.0000 1 309 36 44 ASP HA H 4.4730 0.0000 1 310 36 44 ASP HB2 H 2.8170 0.0000 2 311 36 44 ASP HB3 H 2.6440 0.0000 2 312 36 44 ASP C C 177.0510 0.0000 1 313 36 44 ASP CA C 56.9380 0.0000 1 314 36 44 ASP CB C 40.2790 0.0000 1 315 36 44 ASP N N 121.1340 0.0000 1 316 37 45 ASN H H 7.4250 0.0000 1 317 37 45 ASN HA H 4.7210 0.0000 1 318 37 45 ASN HB2 H 2.7970 0.0000 2 319 37 45 ASN HB3 H 2.2530 0.0000 2 320 37 45 ASN C C 174.2680 0.0000 1 321 37 45 ASN CA C 53.6990 0.0000 1 322 37 45 ASN CB C 40.2510 0.0000 1 323 37 45 ASN N N 115.7270 0.0000 1 324 38 46 GLY H H 7.8670 0.0000 1 325 38 46 GLY HA2 H 3.9470 0.0000 2 326 38 46 GLY C C 174.2430 0.0000 1 327 38 46 GLY CA C 46.9830 0.0000 1 328 38 46 GLY N N 108.4720 0.0000 1 329 39 47 ILE H H 8.1420 0.0000 1 330 39 47 ILE HA H 4.2660 0.0000 1 331 39 47 ILE HB H 1.7190 0.0000 1 332 39 47 ILE HG12 H 1.2200 0.0000 2 333 39 47 ILE HG13 H 1.2200 0.0000 2 334 39 47 ILE HG2 H 0.5750 0.0000 1 335 39 47 ILE HD1 H 0.7280 0.0000 1 336 39 47 ILE C C 174.3780 0.0000 1 337 39 47 ILE CA C 60.1070 0.0000 1 338 39 47 ILE CB C 39.7460 0.0000 1 339 39 47 ILE CG1 C 27.2180 0.0000 1 340 39 47 ILE CG2 C 17.0060 0.0000 1 341 39 47 ILE CD1 C 13.4630 0.0000 1 342 39 47 ILE N N 121.2370 0.0000 1 343 40 48 ASP H H 8.6330 0.0000 1 344 40 48 ASP HA H 4.9260 0.0000 1 345 40 48 ASP HB2 H 2.7750 0.0000 2 346 40 48 ASP HB3 H 2.6320 0.0000 2 347 40 48 ASP C C 174.6820 0.0000 1 348 40 48 ASP CA C 53.3310 0.0000 1 349 40 48 ASP CB C 42.9090 0.0000 1 350 40 48 ASP N N 127.8430 0.0000 1 351 41 49 GLY H H 8.0940 0.0000 1 352 41 49 GLY HA2 H 4.1880 0.0000 2 353 41 49 GLY HA3 H 3.6560 0.0000 2 354 41 49 GLY C C 172.1830 0.0000 1 355 41 49 GLY CA C 45.1330 0.0000 1 356 41 49 GLY N N 106.5990 0.0000 1 357 42 50 GLU H H 8.3810 0.0000 1 358 42 50 GLU HA H 4.7240 0.0000 1 359 42 50 GLU HB2 H 1.9910 0.0000 2 360 42 50 GLU HB3 H 2.0380 0.0000 2 361 42 50 GLU HG2 H 2.2450 0.0000 2 362 42 50 GLU C C 176.8150 0.0000 1 363 42 50 GLU CA C 55.6740 0.0000 1 364 42 50 GLU CB C 31.4890 0.0000 1 365 42 50 GLU CG C 36.3370 0.0000 1 366 42 50 GLU N N 120.1230 0.0000 1 367 43 51 TRP H H 9.1940 0.0000 1 368 43 51 TRP HA H 5.3270 0.0000 1 369 43 51 TRP HB2 H 3.2960 0.0000 2 370 43 51 TRP HB3 H 3.2130 0.0000 2 371 43 51 TRP HD1 H 7.5100 0.0000 1 372 43 51 TRP HE3 H 7.5690 0.0000 1 373 43 51 TRP HZ2 H 7.3900 0.0000 1 374 43 51 TRP HZ3 H 6.4730 0.0000 1 375 43 51 TRP HH2 H 6.7710 0.0000 1 376 43 51 TRP C C 176.9520 0.0000 1 377 43 51 TRP CA C 57.7020 0.0000 1 378 43 51 TRP CB C 30.6210 0.0000 1 379 43 51 TRP CD1 C 123.0800 0.0000 1 380 43 51 TRP N N 127.1170 0.0000 1 381 44 52 THR H H 9.1140 0.0000 1 382 44 52 THR HA H 4.8370 0.0000 1 383 44 52 THR HB H 4.2660 0.0000 1 384 44 52 THR HG2 H 1.2520 0.0000 1 385 44 52 THR C C 172.8190 0.0000 1 386 44 52 THR CA C 60.8030 0.0000 1 387 44 52 THR CB C 71.8410 0.0000 1 388 44 52 THR CG2 C 21.8550 0.0000 1 389 44 52 THR N N 115.0310 0.0000 1 390 45 53 TYR H H 8.7180 0.0000 1 391 45 53 TYR HA H 4.9920 0.0000 1 392 45 53 TYR HB2 H 3.0000 0.0000 2 393 45 53 TYR HB3 H 2.6100 0.0000 2 394 45 53 TYR HD1 H 7.4010 0.0000 3 395 45 53 TYR HE1 H 6.4010 0.0000 3 396 45 53 TYR C C 173.2530 0.0000 1 397 45 53 TYR CA C 57.1360 0.0000 1 398 45 53 TYR CB C 41.6400 0.0000 1 399 45 53 TYR N N 121.9320 0.0000 1 400 46 54 ASP H H 7.5960 0.0000 1 401 46 54 ASP HA H 4.6180 0.0000 1 402 46 54 ASP HB2 H 2.6350 0.0000 2 403 46 54 ASP HB3 H 2.2830 0.0000 2 404 46 54 ASP C C 174.5110 0.0000 1 405 46 54 ASP CA C 51.9960 0.0000 1 406 46 54 ASP CB C 43.2390 0.0000 1 407 46 54 ASP N N 128.5530 0.0000 1 408 47 55 ASP H H 8.5570 0.0000 1 409 47 55 ASP HA H 4.7940 0.0000 1 410 47 55 ASP HB2 H 3.1570 0.0000 2 411 47 55 ASP HB3 H 2.9680 0.0000 2 412 47 55 ASP C C 178.0580 0.0000 1 413 47 55 ASP CA C 56.3490 0.0000 1 414 47 55 ASP CB C 42.2630 0.0000 1 415 47 55 ASP N N 125.0010 0.0000 1 416 48 56 ALA H H 8.3100 0.0000 1 417 48 56 ALA HA H 4.1220 0.0000 1 418 48 56 ALA HB H 1.5240 0.0000 1 419 48 56 ALA C C 179.8780 0.0000 1 420 48 56 ALA CA C 55.1560 0.0000 1 421 48 56 ALA CB C 18.4540 0.0000 1 422 48 56 ALA N N 119.8120 0.0000 1 423 49 57 THR H H 7.0080 0.0000 1 424 49 57 THR HA H 4.3890 0.0000 1 425 49 57 THR HB H 4.4130 0.0000 1 426 49 57 THR HG2 H 1.0930 0.0000 1 427 49 57 THR CA C 60.4770 0.0000 1 428 49 57 THR CB C 70.3000 0.0000 1 429 49 57 THR CG2 C 21.2590 0.0000 1 430 49 57 THR N N 103.2900 0.0000 1 431 50 58 LYS HA H 4.2040 0.0000 1 432 50 58 LYS HB2 H 1.9690 0.0000 2 433 50 58 LYS HB3 H 1.8530 0.0000 2 434 50 58 LYS HG2 H 1.2930 0.0000 2 435 50 58 LYS HG3 H 1.1990 0.0000 2 436 50 58 LYS HD2 H 1.4770 0.0000 2 437 50 58 LYS HE2 H 2.9800 0.0000 2 438 50 58 LYS C C 174.9080 0.0000 1 439 50 58 LYS CA C 56.8460 0.0000 1 440 50 58 LYS CB C 29.5690 0.0000 1 441 50 58 LYS CG C 24.6570 0.0000 1 442 50 58 LYS CD C 28.3190 0.0000 1 443 50 58 LYS CE C 42.7740 0.0000 1 444 51 59 THR H H 7.3220 0.0000 1 445 51 59 THR HA H 5.6330 0.0000 1 446 51 59 THR HB H 3.8000 0.0000 1 447 51 59 THR HG2 H 1.0280 0.0000 1 448 51 59 THR C C 174.9520 0.0000 1 449 51 59 THR CA C 61.9450 0.0000 1 450 51 59 THR CB C 72.3110 0.0000 1 451 51 59 THR CG2 C 20.5780 0.0000 1 452 51 59 THR N N 110.8650 0.0000 1 453 52 60 PHE H H 10.2690 0.0000 1 454 52 60 PHE HA H 5.7100 0.0000 1 455 52 60 PHE HB2 H 3.1230 0.0000 2 456 52 60 PHE HB3 H 3.0240 0.0000 2 457 52 60 PHE HD1 H 7.8160 0.0000 3 458 52 60 PHE HE1 H 7.0940 0.0000 3 459 52 60 PHE HZ H 6.6090 0.0000 1 460 52 60 PHE C C 175.0130 0.0000 1 461 52 60 PHE CA C 57.2770 0.0000 1 462 52 60 PHE CB C 41.4710 0.0000 1 463 52 60 PHE N N 130.6860 0.0000 1 464 53 61 THR H H 9.1450 0.0000 1 465 53 61 THR HA H 4.9860 0.0000 1 466 53 61 THR HB H 3.8640 0.0000 1 467 53 61 THR HG2 H 1.0040 0.0000 1 468 53 61 THR C C 172.8900 0.0000 1 469 53 61 THR CA C 62.4530 0.0000 1 470 53 61 THR CB C 70.3720 0.0000 1 471 53 61 THR CG2 C 20.5190 0.0000 1 472 53 61 THR N N 118.5940 0.0000 1 473 54 62 VAL H H 8.5640 0.0000 1 474 54 62 VAL HA H 4.3480 0.0000 1 475 54 62 VAL HB H 0.9160 0.0000 1 476 54 62 VAL HG1 H -0.1390 0.0000 2 477 54 62 VAL CA C 60.2150 0.0000 1 478 54 62 VAL CB C 32.4390 0.0000 1 479 54 62 VAL CG1 C 19.4600 0.0000 2 480 54 62 VAL N N 127.3170 0.0000 1 481 55 63 THR HA H 4.7450 0.0000 1 482 55 63 THR HB H 3.9840 0.0000 1 483 55 63 THR HG2 H 1.2730 0.0000 1 484 55 63 THR C C 173.8890 0.0000 1 485 55 63 THR CA C 61.5160 0.0000 1 486 55 63 THR CB C 70.6500 0.0000 1 487 55 63 THR CG2 C 21.3950 0.0000 1 488 56 64 GLU H H 7.8320 0.0000 1 489 56 64 GLU HA H 4.2250 0.0000 1 490 56 64 GLU HB2 H 1.9440 0.0000 2 491 56 64 GLU HG2 H 2.1570 0.0000 2 492 56 64 GLU CA C 58.6090 0.0000 1 493 56 64 GLU CB C 32.6260 0.0000 1 494 56 64 GLU CG C 37.3550 0.0000 1 495 56 64 GLU N N 132.9070 0.0000 1 stop_ save_