data_27032 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignment of DANCER-3, a natively folded and dynamic pentamutant of the B1 domain of streptococcal protein G (GB1) ; _BMRB_accession_number 27032 _BMRB_flat_file_name bmr27032.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" 247 "13C chemical shifts" 218 "15N chemical shifts" 56 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 27030 DANCER-0 27031 DANCER-1 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-3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DANCER-3 $DANCER-3 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-3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DANCER-3 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; MHHHHHHGMTFKLIINGKTL KGETTTEAVDAATAEKVFKQ YFNDNGLDGEWTYDDATKTF TITE ; 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 LEU 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 LEU 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 ILE 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-3 '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-3 '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-3 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-3 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 Bruker _Model Avance _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_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_CCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_7 _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' 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 CCH-TOCSY' '3D 1H-15N TOCSY' 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-3 _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 8.4470 0.0000 1 2 1 9 MET HA H 4.6890 0.0000 1 3 1 9 MET HB2 H 1.9400 0.0000 1 4 1 9 MET HG2 H 2.4410 0.0000 2 5 1 9 MET HG3 H 2.3420 0.0000 2 6 1 9 MET C C 174.3320 0.0000 1 7 1 9 MET CA C 54.6910 0.0000 1 8 1 9 MET CB C 35.2880 0.0000 1 9 1 9 MET CG C 31.8990 0.0000 1 10 1 9 MET N N 120.1200 0.0000 1 11 2 10 THR H H 8.1920 0.0000 1 12 2 10 THR HA H 4.7420 0.0000 1 13 2 10 THR HB H 3.8890 0.0000 1 14 2 10 THR HG2 H 1.1880 0.0000 1 15 2 10 THR C C 174.3270 0.0000 1 16 2 10 THR CA C 63.8070 0.0000 1 17 2 10 THR CB C 69.3840 0.0000 1 18 2 10 THR CG2 C 22.1440 0.0000 1 19 2 10 THR N N 117.1720 0.0000 1 20 3 11 PHE H H 9.4220 0.0000 1 21 3 11 PHE HA H 5.3140 0.0000 1 22 3 11 PHE HB2 H 3.3190 0.0000 2 23 3 11 PHE HB3 H 2.9490 0.0000 2 24 3 11 PHE C C 174.3320 0.0000 1 25 3 11 PHE CA C 57.4200 0.0000 1 26 3 11 PHE CB C 44.0510 0.0000 1 27 3 11 PHE N N 126.8300 0.0000 1 28 4 12 LYS H H 8.8320 0.0000 1 29 4 12 LYS HA H 5.4930 0.0000 1 30 4 12 LYS HB2 H 1.9740 0.0000 2 31 4 12 LYS HB3 H 1.8500 0.0000 2 32 4 12 LYS HG2 H 1.4690 0.0000 2 33 4 12 LYS HE2 H 2.8480 0.0000 2 34 4 12 LYS C C 173.2370 0.0000 1 35 4 12 LYS CA C 54.7540 0.0000 1 36 4 12 LYS CB C 36.3850 0.0000 1 37 4 12 LYS CG C 25.8150 0.0000 1 38 4 12 LYS CD C 29.2420 0.0000 1 39 4 12 LYS CE C 41.8460 0.0000 1 40 4 12 LYS N N 122.1300 0.0000 1 41 5 13 LEU H H 9.2640 0.0000 1 42 5 13 LEU HA H 5.0050 0.0000 1 43 5 13 LEU HB2 H 0.9630 0.0000 2 44 5 13 LEU HB3 H -0.7730 0.0000 2 45 5 13 LEU HG H -0.0140 0.0000 1 46 5 13 LEU HD1 H 0.0160 0.0000 2 47 5 13 LEU C C 175.0800 0.0000 1 48 5 13 LEU CA C 53.2770 0.0000 1 49 5 13 LEU CB C 42.6140 0.0000 1 50 5 13 LEU CG C 26.9160 0.0000 1 51 5 13 LEU CD1 C 24.4690 0.0000 2 52 5 13 LEU N N 126.8940 0.0000 1 53 6 14 ILE H H 9.2340 0.0000 1 54 6 14 ILE HA H 4.3160 0.0000 1 55 6 14 ILE HB H 1.9850 0.0000 1 56 6 14 ILE HG12 H 1.4350 0.0000 2 57 6 14 ILE HG13 H 1.1220 0.0000 2 58 6 14 ILE HG2 H 0.8080 0.0000 1 59 6 14 ILE HD1 H 0.7740 0.0000 1 60 6 14 ILE C C 174.5110 0.0000 1 61 6 14 ILE CA C 60.5520 0.0000 1 62 6 14 ILE CB C 37.8560 0.0000 1 63 6 14 ILE CG1 C 27.7730 0.0000 1 64 6 14 ILE CG2 C 17.1260 0.0000 1 65 6 14 ILE CD1 C 12.8430 0.0000 1 66 6 14 ILE N N 127.8490 0.0000 1 67 7 15 ILE H H 8.5880 0.0000 1 68 7 15 ILE HA H 3.8860 0.0000 1 69 7 15 ILE HB H 1.3010 0.0000 1 70 7 15 ILE HG12 H 0.9420 0.0000 2 71 7 15 ILE HG13 H 0.0550 0.0000 2 72 7 15 ILE HG2 H 0.4600 0.0000 1 73 7 15 ILE HD1 H 0.2250 0.0000 1 74 7 15 ILE C C 174.9150 0.0000 1 75 7 15 ILE CA C 60.8150 0.0000 1 76 7 15 ILE CB C 39.4620 0.0000 1 77 7 15 ILE CG1 C 27.6510 0.0000 1 78 7 15 ILE CG2 C 18.1050 0.0000 1 79 7 15 ILE CD1 C 15.1680 0.0000 1 80 7 15 ILE N N 126.5620 0.0000 1 81 8 16 ASN H H 8.9580 0.0000 1 82 8 16 ASN HA H 5.3360 0.0000 1 83 8 16 ASN HB2 H 3.0270 0.0000 2 84 8 16 ASN HB3 H 2.5790 0.0000 2 85 8 16 ASN C C 175.6310 0.0000 1 86 8 16 ASN CA C 50.9790 0.0000 1 87 8 16 ASN CB C 37.7050 0.0000 1 88 8 16 ASN N N 129.7520 0.0000 1 89 9 17 GLY H H 7.6140 0.0000 1 90 9 17 GLY HA2 H 4.4840 0.0000 2 91 9 17 GLY HA3 H 4.0800 0.0000 2 92 9 17 GLY C C 173.8390 0.0000 1 93 9 17 GLY CA C 44.4980 0.0000 1 94 9 17 GLY N N 109.2940 0.0000 1 95 10 18 LYS H H 9.4850 0.0000 1 96 10 18 LYS HA H 4.1140 0.0000 1 97 10 18 LYS HB2 H 1.8160 0.0000 2 98 10 18 LYS HG2 H 1.4800 0.0000 2 99 10 18 LYS HD2 H 1.6260 0.0000 2 100 10 18 LYS HE2 H 2.9820 0.0000 2 101 10 18 LYS C C 178.8800 0.0000 1 102 10 18 LYS CA C 58.9310 0.0000 1 103 10 18 LYS CB C 32.7610 0.0000 1 104 10 18 LYS CG C 25.9370 0.0000 1 105 10 18 LYS CD C 29.1190 0.0000 1 106 10 18 LYS CE C 41.9690 0.0000 1 107 10 18 LYS N N 120.2870 0.0000 1 108 11 19 THR H H 8.8830 0.0000 1 109 11 19 THR HA H 4.4500 0.0000 1 110 11 19 THR HB H 4.2380 0.0000 1 111 11 19 THR HG2 H 1.2000 0.0000 1 112 11 19 THR C C 173.4020 0.0000 1 113 11 19 THR CA C 62.1710 0.0000 1 114 11 19 THR CB C 70.2290 0.0000 1 115 11 19 THR CG2 C 22.6330 0.0000 1 116 11 19 THR N N 110.2850 0.0000 1 117 12 20 LEU H H 7.5360 0.0000 1 118 12 20 LEU HA H 5.0780 0.0000 1 119 12 20 LEU HB2 H 1.3460 0.0000 2 120 12 20 LEU HB3 H 1.0090 0.0000 2 121 12 20 LEU HG H 1.3790 0.0000 1 122 12 20 LEU HD1 H 0.5280 0.0000 2 123 12 20 LEU C C 173.7150 0.0000 1 124 12 20 LEU CA C 53.9050 0.0000 1 125 12 20 LEU CB C 45.4870 0.0000 1 126 12 20 LEU CG C 27.2840 0.0000 1 127 12 20 LEU CD1 C 25.3230 0.0000 2 128 12 20 LEU N N 126.4310 0.0000 1 129 13 21 LYS H H 8.2350 0.0000 1 130 13 21 LYS HA H 5.1910 0.0000 1 131 13 21 LYS HB2 H 1.9400 0.0000 2 132 13 21 LYS HB3 H 1.7160 0.0000 2 133 13 21 LYS HG2 H 1.4240 0.0000 2 134 13 21 LYS HD2 H 1.7830 0.0000 2 135 13 21 LYS HD3 H 1.6710 0.0000 2 136 13 21 LYS HE2 H 3.0300 0.0000 2 137 13 21 LYS C C 176.0750 0.0000 1 138 13 21 LYS CA C 53.6940 0.0000 1 139 13 21 LYS CB C 36.5900 0.0000 1 140 13 21 LYS CG C 25.3260 0.0000 1 141 13 21 LYS CD C 29.3640 0.0000 1 142 13 21 LYS CE C 42.5810 0.0000 1 143 13 21 LYS N N 121.2210 0.0000 1 144 14 22 GLY H H 8.3340 0.0000 1 145 14 22 GLY HA2 H 4.9550 0.0000 2 146 14 22 GLY HA3 H 4.1820 0.0000 2 147 14 22 GLY C C 171.8110 0.0000 1 148 14 22 GLY CA C 46.2750 0.0000 1 149 14 22 GLY N N 106.2440 0.0000 1 150 15 23 GLU H H 8.5380 0.0000 1 151 15 23 GLU HA H 5.6500 0.0000 1 152 15 23 GLU HB2 H 2.0180 0.0000 2 153 15 23 GLU HG2 H 2.3320 0.0000 2 154 15 23 GLU HG3 H 2.2200 0.0000 2 155 15 23 GLU C C 175.4210 0.0000 1 156 15 23 GLU CA C 55.2520 0.0000 1 157 15 23 GLU CB C 33.5880 0.0000 1 158 15 23 GLU CG C 36.5840 0.0000 1 159 15 23 GLU N N 120.3490 0.0000 1 160 16 24 THR H H 9.2470 0.0000 1 161 16 24 THR HA H 5.6610 0.0000 1 162 16 24 THR HB H 4.3610 0.0000 1 163 16 24 THR HG2 H 1.0320 0.0000 1 164 16 24 THR C C 173.3880 0.0000 1 165 16 24 THR CA C 59.7380 0.0000 1 166 16 24 THR CB C 73.3150 0.0000 1 167 16 24 THR CG2 C 22.1440 0.0000 1 168 16 24 THR N N 113.7160 0.0000 1 169 17 25 THR H H 9.7830 0.0000 1 170 17 25 THR HA H 5.9980 0.0000 1 171 17 25 THR HB H 4.3280 0.0000 1 172 17 25 THR HG2 H 1.2220 0.0000 1 173 17 25 THR C C 173.6700 0.0000 1 174 17 25 THR CA C 59.9560 0.0000 1 175 17 25 THR CB C 73.2100 0.0000 1 176 17 25 THR CG2 C 21.5320 0.0000 1 177 17 25 THR N N 110.9180 0.0000 1 178 18 26 THR H H 8.8840 0.0000 1 179 18 26 THR HA H 4.7870 0.0000 1 180 18 26 THR HB H 3.9130 0.0000 1 181 18 26 THR HG2 H 0.5050 0.0000 1 182 18 26 THR C C 171.1750 0.0000 1 183 18 26 THR CA C 61.7460 0.0000 1 184 18 26 THR CB C 70.8970 0.0000 1 185 18 26 THR CG2 C 18.1050 0.0000 1 186 18 26 THR N N 113.4780 0.0000 1 187 19 27 GLU H H 8.1050 0.0000 1 188 19 27 GLU HA H 5.4930 0.0000 1 189 19 27 GLU HB2 H 1.9740 0.0000 2 190 19 27 GLU HG2 H 2.1860 0.0000 2 191 19 27 GLU C C 176.2190 0.0000 1 192 19 27 GLU CA C 54.7810 0.0000 1 193 19 27 GLU CB C 31.2360 0.0000 1 194 19 27 GLU CG C 36.4620 0.0000 1 195 19 27 GLU N N 124.7090 0.0000 1 196 20 28 ALA H H 9.4570 0.0000 1 197 20 28 ALA HA H 4.9440 0.0000 1 198 20 28 ALA HB H 1.3460 0.0000 1 199 20 28 ALA C C 177.5080 0.0000 1 200 20 28 ALA CA C 51.0170 0.0000 1 201 20 28 ALA CB C 23.5720 0.0000 1 202 20 28 ALA N N 125.4510 0.0000 1 203 21 29 VAL H H 8.4750 0.0000 1 204 21 29 VAL HA H 4.1590 0.0000 1 205 21 29 VAL HB H 2.1640 0.0000 1 206 21 29 VAL HG1 H 0.9420 0.0000 2 207 21 29 VAL HG2 H 0.9420 0.0000 2 208 21 29 VAL C C 174.8020 0.0000 1 209 21 29 VAL CA C 63.8330 0.0000 1 210 21 29 VAL CB C 32.0700 0.0000 1 211 21 29 VAL CG1 C 21.4100 0.0000 1 212 21 29 VAL CG2 C 20.0630 0.0000 1 213 21 29 VAL N N 114.1750 0.0000 1 214 22 30 ASP H H 7.2980 0.0000 1 215 22 30 ASP HA H 4.6640 0.0000 1 216 22 30 ASP HB2 H 3.0050 0.0000 1 217 22 30 ASP C C 174.2300 0.0000 1 218 22 30 ASP CA C 52.7810 0.0000 1 219 22 30 ASP CB C 42.3380 0.0000 1 220 22 30 ASP N N 113.6270 0.0000 1 221 23 31 ALA H H 8.6610 0.0000 1 222 23 31 ALA HA H 3.2400 0.0000 1 223 23 31 ALA HB H 1.2790 0.0000 1 224 23 31 ALA C C 179.1450 0.0000 1 225 23 31 ALA CA C 54.9140 0.0000 1 226 23 31 ALA CB C 17.6650 0.0000 1 227 23 31 ALA N N 122.0730 0.0000 1 228 24 32 ALA H H 8.1650 0.0000 1 229 24 32 ALA HA H 4.0020 0.0000 1 230 24 32 ALA HB H 1.2900 0.0000 1 231 24 32 ALA C C 181.0330 0.0000 1 232 24 32 ALA CA C 54.9310 0.0000 1 233 24 32 ALA CB C 17.8610 0.0000 1 234 24 32 ALA N N 120.7260 0.0000 1 235 25 33 THR H H 8.3560 0.0000 1 236 25 33 THR HA H 3.7110 0.0000 1 237 25 33 THR HB H 4.0250 0.0000 1 238 25 33 THR HG2 H 1.2340 0.0000 1 239 25 33 THR C C 175.8940 0.0000 1 240 25 33 THR CA C 67.0160 0.0000 1 241 25 33 THR CB C 67.7990 0.0000 1 242 25 33 THR CG2 C 21.2870 0.0000 1 243 25 33 THR N N 116.2150 0.0000 1 244 26 34 ALA H H 7.4990 0.0000 1 245 26 34 ALA HA H 3.2290 0.0000 1 246 26 34 ALA HB H 0.6730 0.0000 1 247 26 34 ALA C C 177.2620 0.0000 1 248 26 34 ALA CA C 55.2120 0.0000 1 249 26 34 ALA CB C 17.8130 0.0000 1 250 26 34 ALA N N 123.8810 0.0000 1 251 27 35 GLU H H 8.4160 0.0000 1 252 27 35 GLU HA H 2.9820 0.0000 1 253 27 35 GLU HB2 H 2.0520 0.0000 2 254 27 35 GLU HB3 H 1.8610 0.0000 2 255 27 35 GLU HG2 H 1.7600 0.0000 2 256 27 35 GLU C C 177.2710 0.0000 1 257 27 35 GLU CA C 59.7880 0.0000 1 258 27 35 GLU CB C 29.5090 0.0000 1 259 27 35 GLU CG C 36.2170 0.0000 1 260 27 35 GLU N N 116.6600 0.0000 1 261 28 36 LYS H H 7.0410 0.0000 1 262 28 36 LYS HA H 3.7110 0.0000 1 263 28 36 LYS HB2 H 1.8280 0.0000 2 264 28 36 LYS HG2 H 1.5140 0.0000 2 265 28 36 LYS HG3 H 1.2900 0.0000 2 266 28 36 LYS HD2 H 1.5810 0.0000 2 267 28 36 LYS HE2 H 2.8590 0.0000 2 268 28 36 LYS C C 179.4240 0.0000 1 269 28 36 LYS CA C 59.6060 0.0000 1 270 28 36 LYS CB C 32.2790 0.0000 1 271 28 36 LYS CG C 25.3260 0.0000 1 272 28 36 LYS CD C 29.2420 0.0000 1 273 28 36 LYS CE C 41.9690 0.0000 1 274 28 36 LYS N N 116.2880 0.0000 1 275 29 37 VAL H H 7.6130 0.0000 1 276 29 37 VAL HA H 3.5650 0.0000 1 277 29 37 VAL HB H 1.8390 0.0000 1 278 29 37 VAL HG1 H 0.9290 0.0000 2 279 29 37 VAL HG2 H 0.8410 0.0000 2 280 29 37 VAL C C 178.6500 0.0000 1 281 29 37 VAL CA C 66.4810 0.0000 1 282 29 37 VAL CB C 31.4840 0.0000 1 283 29 37 VAL CG1 C 22.0210 0.0000 1 284 29 37 VAL CG2 C 20.6750 0.0000 1 285 29 37 VAL N N 120.6380 0.0000 1 286 30 38 PHE H H 8.4120 0.0000 1 287 30 38 PHE HA H 4.7460 0.0000 1 288 30 38 PHE HB2 H 3.4870 0.0000 2 289 30 38 PHE HB3 H 2.9710 0.0000 2 290 30 38 PHE C C 179.3260 0.0000 1 291 30 38 PHE CA C 60.6830 0.0000 1 292 30 38 PHE CB C 38.9030 0.0000 1 293 30 38 PHE N N 117.2910 0.0000 1 294 31 39 LYS H H 8.8230 0.0000 1 295 31 39 LYS HA H 4.2270 0.0000 1 296 31 39 LYS HB2 H 1.6240 0.0000 2 297 31 39 LYS HG2 H 1.0320 0.0000 2 298 31 39 LYS HG3 H 0.6510 0.0000 2 299 31 39 LYS HD2 H 1.0880 0.0000 2 300 31 39 LYS HE2 H 1.6400 0.0000 2 301 31 39 LYS HE3 H 1.4840 0.0000 2 302 31 39 LYS C C 178.2560 0.0000 1 303 31 39 LYS CA C 59.3390 0.0000 1 304 31 39 LYS CB C 32.4540 0.0000 1 305 31 39 LYS CG C 27.1610 0.0000 1 306 31 39 LYS CD C 29.2420 0.0000 1 307 31 39 LYS CE C 40.9900 0.0000 1 308 31 39 LYS N N 118.1210 0.0000 1 309 32 40 GLN H H 7.7700 0.0000 1 310 32 40 GLN HA H 3.9130 0.0000 1 311 32 40 GLN HB2 H 1.9740 0.0000 2 312 32 40 GLN HB3 H 1.8390 0.0000 2 313 32 40 GLN HG2 H 2.1750 0.0000 2 314 32 40 GLN C C 177.3000 0.0000 1 315 32 40 GLN CA C 58.4230 0.0000 1 316 32 40 GLN CB C 27.9650 0.0000 1 317 32 40 GLN CG C 33.5250 0.0000 1 318 32 40 GLN N N 119.4770 0.0000 1 319 33 41 TYR H H 7.2620 0.0000 1 320 33 41 TYR HA H 4.3840 0.0000 1 321 33 41 TYR HB2 H 2.5340 0.0000 2 322 33 41 TYR HB3 H 2.4550 0.0000 2 323 33 41 TYR C C 176.0460 0.0000 1 324 33 41 TYR CA C 59.8650 0.0000 1 325 33 41 TYR CB C 40.1800 0.0000 1 326 33 41 TYR N N 114.7190 0.0000 1 327 34 42 PHE H H 8.2460 0.0000 1 328 34 42 PHE HA H 4.8990 0.0000 1 329 34 42 PHE HB2 H 3.2960 0.0000 2 330 34 42 PHE HB3 H 2.9710 0.0000 2 331 34 42 PHE C C 175.0490 0.0000 1 332 34 42 PHE CA C 58.3940 0.0000 1 333 34 42 PHE CB C 39.5810 0.0000 1 334 34 42 PHE N N 117.1440 0.0000 1 335 35 43 ASN H H 8.2040 0.0000 1 336 35 43 ASN HA H 4.9330 0.0000 1 337 35 43 ASN HB2 H 2.9940 0.0000 2 338 35 43 ASN C C 175.7810 0.0000 1 339 35 43 ASN CA C 53.8450 0.0000 1 340 35 43 ASN CB C 39.7610 0.0000 1 341 35 43 ASN N N 118.6620 0.0000 1 342 36 44 ASP H H 8.6160 0.0000 1 343 36 44 ASP HA H 4.5850 0.0000 1 344 36 44 ASP HB2 H 2.7130 0.0000 2 345 36 44 ASP C C 176.2790 0.0000 1 346 36 44 ASP CA C 55.3260 0.0000 1 347 36 44 ASP CB C 40.6610 0.0000 1 348 36 44 ASP N N 119.1750 0.0000 1 349 37 45 ASN H H 8.3370 0.0000 1 350 37 45 ASN HA H 4.7650 0.0000 1 351 37 45 ASN HB2 H 2.8250 0.0000 2 352 37 45 ASN C C 175.2900 0.0000 1 353 37 45 ASN CA C 53.7040 0.0000 1 354 37 45 ASN CB C 38.9320 0.0000 1 355 37 45 ASN N N 117.4380 0.0000 1 356 38 46 GLY H H 8.2280 0.0000 1 357 38 46 GLY HA2 H 3.9340 0.0000 2 358 38 46 GLY C C 174.2170 0.0000 1 359 38 46 GLY CA C 45.9010 0.0000 1 360 38 46 GLY N N 107.6020 0.0000 1 361 39 47 LEU H H 8.4590 0.0000 1 362 39 47 LEU HA H 4.5520 0.0000 1 363 39 47 LEU HB2 H 1.6260 0.0000 2 364 39 47 LEU HG H 1.5590 0.0000 1 365 39 47 LEU HD1 H 0.6170 0.0000 2 366 39 47 LEU C C 175.3520 0.0000 1 367 39 47 LEU CA C 55.1730 0.0000 1 368 39 47 LEU CB C 42.3440 0.0000 1 369 39 47 LEU CG C 27.7730 0.0000 1 370 39 47 LEU CD1 C 25.2030 0.0000 2 371 39 47 LEU N N 125.3720 0.0000 1 372 40 48 ASP H H 8.8220 0.0000 1 373 40 48 ASP HA H 4.8990 0.0000 1 374 40 48 ASP HB2 H 2.7580 0.0000 1 375 40 48 ASP HB3 H 2.5790 0.0000 1 376 40 48 ASP C C 175.3710 0.0000 1 377 40 48 ASP CA C 53.2410 0.0000 1 378 40 48 ASP CB C 41.9570 0.0000 1 379 40 48 ASP N N 123.9660 0.0000 1 380 41 49 GLY H H 8.1150 0.0000 1 381 41 49 GLY HA2 H 4.3280 0.0000 2 382 41 49 GLY HA3 H 3.5860 0.0000 2 383 41 49 GLY C C 172.3610 0.0000 1 384 41 49 GLY CA C 45.2740 0.0000 1 385 41 49 GLY N N 107.4340 0.0000 1 386 42 50 GLU H H 8.2530 0.0000 1 387 42 50 GLU HA H 3.7000 0.0000 1 388 42 50 GLU HB2 H 2.0630 0.0000 2 389 42 50 GLU HG2 H 2.3320 0.0000 2 390 42 50 GLU HG3 H 2.2090 0.0000 2 391 42 50 GLU C C 176.7870 0.0000 1 392 42 50 GLU CA C 55.6980 0.0000 1 393 42 50 GLU CB C 31.6660 0.0000 1 394 42 50 GLU CG C 36.4620 0.0000 1 395 42 50 GLU N N 120.6960 0.0000 1 396 43 51 TRP H H 9.3870 0.0000 1 397 43 51 TRP HA H 5.5160 0.0000 1 398 43 51 TRP HB2 H 3.1840 0.0000 2 399 43 51 TRP C C 177.1830 0.0000 1 400 43 51 TRP CA C 57.2040 0.0000 1 401 43 51 TRP CB C 29.7020 0.0000 1 402 43 51 TRP N N 129.0030 0.0000 1 403 44 52 THR H H 9.2200 0.0000 1 404 44 52 THR HA H 4.7100 0.0000 1 405 44 52 THR HB H 4.0490 0.0000 1 406 44 52 THR HG2 H 1.1690 0.0000 1 407 44 52 THR C C 172.9510 0.0000 1 408 44 52 THR CA C 60.5320 0.0000 1 409 44 52 THR CB C 72.2230 0.0000 1 410 44 52 THR CG2 C 22.3880 0.0000 1 411 44 52 THR N N 115.0040 0.0000 1 412 45 53 TYR H H 8.6180 0.0000 1 413 45 53 TYR HA H 4.9550 0.0000 1 414 45 53 TYR HB2 H 2.9820 0.0000 2 415 45 53 TYR HB3 H 2.5230 0.0000 2 416 45 53 TYR C C 173.1920 0.0000 1 417 45 53 TYR CA C 57.2350 0.0000 1 418 45 53 TYR CB C 41.6700 0.0000 1 419 45 53 TYR N N 120.3120 0.0000 1 420 46 54 ASP H H 7.7030 0.0000 1 421 46 54 ASP HA H 4.5630 0.0000 1 422 46 54 ASP HB2 H 2.5680 0.0000 2 423 46 54 ASP HB3 H 2.2090 0.0000 2 424 46 54 ASP C C 174.4790 0.0000 1 425 46 54 ASP CA C 51.9400 0.0000 1 426 46 54 ASP CB C 43.1290 0.0000 1 427 46 54 ASP N N 128.6860 0.0000 1 428 47 55 ASP H H 8.5510 0.0000 1 429 47 55 ASP HA H 4.1590 0.0000 1 430 47 55 ASP HB2 H 2.7580 0.0000 2 431 47 55 ASP HB3 H 2.5560 0.0000 2 432 47 55 ASP C C 178.1740 0.0000 1 433 47 55 ASP CA C 56.3500 0.0000 1 434 47 55 ASP CB C 42.2330 0.0000 1 435 47 55 ASP N N 125.0390 0.0000 1 436 48 56 ALA H H 8.3130 0.0000 1 437 48 56 ALA HA H 4.0810 0.0000 1 438 48 56 ALA HB H 1.8400 0.0000 1 439 48 56 ALA C C 179.8720 0.0000 1 440 48 56 ALA CA C 55.0790 0.0000 1 441 48 56 ALA CB C 18.3610 0.0000 1 442 48 56 ALA N N 119.7710 0.0000 1 443 49 57 THR H H 7.0030 0.0000 1 444 49 57 THR HA H 4.3610 0.0000 1 445 49 57 THR HB H 4.3840 0.0000 1 446 49 57 THR HG2 H 1.2210 0.0000 1 447 49 57 THR C C 175.3690 0.0000 1 448 49 57 THR CA C 60.3910 0.0000 1 449 49 57 THR CB C 70.1790 0.0000 1 450 49 57 THR CG2 C 21.2870 0.0000 1 451 49 57 THR N N 104.426 0.0000 1 452 50 58 LYS H H 7.8460 0.0000 1 453 50 58 LYS HA H 4.1700 0.0000 1 454 50 58 LYS HB2 H 1.7830 0.0000 2 455 50 58 LYS HG2 H 1.1550 0.0000 2 456 50 58 LYS HD2 H 1.3010 0.0000 2 457 50 58 LYS HE2 H 2.8480 0.0000 2 458 50 58 LYS C C 174.8790 0.0000 1 459 50 58 LYS CA C 56.8970 0.0000 1 460 50 58 LYS CB C 29.2140 0.0000 1 461 50 58 LYS CG C 25.2030 0.0000 1 462 50 58 LYS CD C 28.4920 0.0000 1 463 50 58 LYS CE C 42.5810 0.0000 1 464 50 58 LYS N N 123.8060 0.0000 1 465 51 59 THR H H 7.3550 0.0000 1 466 51 59 THR HA H 5.5050 0.0000 1 467 51 59 THR HB H 3.7450 0.0000 1 468 51 59 THR HG2 H 1.0100 0.0000 1 469 51 59 THR C C 174.8210 0.0000 1 470 51 59 THR CA C 62.1740 0.0000 1 471 51 59 THR CB C 72.4860 0.0000 1 472 51 59 THR CG2 C 21.1650 0.0000 1 473 51 59 THR N N 111.2870 0.0000 1 474 52 60 PHE H H 10.5320 0.0000 1 475 52 60 PHE HA H 5.7270 0.0000 1 476 52 60 PHE HB2 H 3.1560 0.0000 2 477 52 60 PHE HB3 H 2.8250 0.0000 2 478 52 60 PHE C C 174.7230 0.0000 1 479 52 60 PHE CA C 57.1420 0.0000 1 480 52 60 PHE CB C 42.9790 0.0000 1 481 52 60 PHE N N 131.5450 0.0000 1 482 53 61 THR H H 9.0750 0.0000 1 483 53 61 THR HA H 5.1570 0.0000 1 484 53 61 THR HB H 3.7780 0.0000 1 485 53 61 THR HG2 H 0.9420 0.0000 1 486 53 61 THR C C 172.8950 0.0000 1 487 53 61 THR CA C 61.8520 0.0000 1 488 53 61 THR CB C 71.5550 0.0000 1 489 53 61 THR CG2 C 20.9200 0.0000 1 490 53 61 THR N N 116.8430 0.0000 1 491 54 62 ILE H H 8.3310 0.0000 1 492 54 62 ILE HA H 4.3500 0.0000 1 493 54 62 ILE HB H 0.5050 0.0000 1 494 54 62 ILE HG12 H 0.3820 0.0000 2 495 54 62 ILE HG13 H -0.5590 0.0000 2 496 54 62 ILE HG2 H 0.2920 0.0000 1 497 54 62 ILE HD1 H 0.1020 0.0000 1 498 54 62 ILE C C 174.1520 0.0000 1 499 54 62 ILE CA C 58.8740 0.0000 1 500 54 62 ILE CB C 39.8740 0.0000 1 501 54 62 ILE CG1 C 26.5490 0.0000 1 502 54 62 ILE CG2 C 16.8820 0.0000 1 503 54 62 ILE CD1 C 14.0670 0.0000 1 504 54 62 ILE N N 123.7900 0.0000 1 505 55 63 THR H H 8.4200 0.0000 1 506 55 63 THR HA H 4.7310 0.0000 1 507 55 63 THR HB H 3.9350 0.0000 1 508 55 63 THR HG2 H 1.2220 0.0000 1 509 55 63 THR C C 173.9260 0.0000 1 510 55 63 THR CA C 61.5440 0.0000 1 511 55 63 THR CB C 70.5610 0.0000 1 512 55 63 THR CG2 C 21.4100 0.0000 1 513 55 63 THR N N 123.5060 0.0000 1 514 56 64 GLU H H 7.8150 0.0000 1 515 56 64 GLU HA H 4.2940 0.0000 1 516 56 64 GLU HB2 H 2.1640 0.0000 2 517 56 64 GLU HG2 H 2.3430 0.0000 2 518 56 64 GLU CA C 58.2190 0.0000 1 519 56 64 GLU CB C 32.8880 0.0000 1 520 56 64 GLU CG C 37.3180 0.0000 1 521 56 64 GLU N N 133.2390 0.0000 1 stop_ save_