data_27031 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignment of DANCER-1, a natively folded and dynamic hexamutant of the B1 domain of streptococcal protein G (GB1) ; _BMRB_accession_number 27031 _BMRB_flat_file_name bmr27031.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" 205 "13C chemical shifts" 162 "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 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-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DANCER-1 $DANCER-1 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-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DANCER-1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; MHHHHHHGMTFKAIINGKTL 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 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 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-1 '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-1 '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-1 1 mM '[U-99% 13C; U-98% 15N]' 'sodium phosphate' 10 mM 'natural abundance' EDTA 100 uM 'natural abundance' 'sodium azide' 0.02 '% w/v' '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_1H-15N_TOCSY_6 _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 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DANCER-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 1 9 MET H H 8.4150 0.0000 1 2 1 9 MET HA H 4.6960 0.0000 1 3 1 9 MET HB2 H 1.9260 0.0000 2 4 1 9 MET HG2 H 2.3620 0.0000 2 5 1 9 MET C C 174.2880 0.0000 1 6 1 9 MET CA C 54.6300 0.0000 1 7 1 9 MET CB C 35.1250 0.0000 1 8 1 9 MET N N 120.9440 0.0000 1 9 2 10 THR H H 8.1350 0.0000 1 10 2 10 THR HA H 4.8310 0.0000 1 11 2 10 THR HB H 3.9220 0.0000 1 12 2 10 THR HG2 H 1.2210 0.0000 1 13 2 10 THR C C 174.2840 0.0000 1 14 2 10 THR CA C 63.7060 0.0000 1 15 2 10 THR CB C 69.4270 0.0000 1 16 2 10 THR N N 117.0920 0.0000 1 17 3 11 PHE H H 9.3680 0.0000 1 18 3 11 PHE HA H 5.3880 0.0000 1 19 3 11 PHE HB2 H 3.4020 0.0000 2 20 3 11 PHE HB3 H 2.9510 0.0000 2 21 3 11 PHE C C 174.4580 0.0000 1 22 3 11 PHE CA C 57.0920 0.0000 1 23 3 11 PHE CB C 44.2780 0.0000 1 24 3 11 PHE N N 126.4470 0.0000 1 25 4 12 LYS H H 8.9310 0.0000 1 26 4 12 LYS HA H 5.4720 0.0000 1 27 4 12 LYS HB2 H 1.9860 0.0000 2 28 4 12 LYS C C 174.3730 0.0000 1 29 4 12 LYS CA C 54.9950 0.0000 1 30 4 12 LYS CB C 36.4410 0.0000 1 31 4 12 LYS N N 121.9990 0.0000 1 32 5 13 ALA H H 8.6380 0.0000 1 33 5 13 ALA HA H 5.4360 0.0000 1 34 5 13 ALA HB H 0.1530 0.0000 1 35 5 13 ALA C C 175.4020 0.0000 1 36 5 13 ALA CA C 50.0470 0.0000 1 37 5 13 ALA CB C 18.7000 0.0000 1 38 5 13 ALA N N 125.8880 0.0000 1 39 6 14 ILE H H 9.0400 0.0000 1 40 6 14 ILE HA H 4.3840 0.0000 1 41 6 14 ILE HB H 1.9020 0.0000 1 42 6 14 ILE HG12 H 1.3060 0.0000 2 43 6 14 ILE C C 174.3730 0.0000 1 44 6 14 ILE CA C 60.4820 0.0000 1 45 6 14 ILE CB C 39.0810 0.0000 1 46 6 14 ILE N N 122.9650 0.0000 1 47 7 15 ILE H H 8.6130 0.0000 1 48 7 15 ILE HA H 4.3080 0.0000 1 49 7 15 ILE HB H 1.5960 0.0000 1 50 7 15 ILE HG12 H 1.2620 0.0000 2 51 7 15 ILE HG13 H 0.8560 0.0000 2 52 7 15 ILE HG2 H 0.4060 0.0000 1 53 7 15 ILE HD1 H 0.0190 0.0000 1 54 7 15 ILE C C 174.8870 0.0000 1 55 7 15 ILE CA C 60.5110 0.0000 1 56 7 15 ILE CB C 39.3850 0.0000 1 57 7 15 ILE N N 126.6330 0.0000 1 58 8 16 ASN H H 8.9740 0.0000 1 59 8 16 ASN HA H 5.2510 0.0000 1 60 8 16 ASN HB2 H 2.9450 0.0000 2 61 8 16 ASN HB3 H 2.5280 0.0000 2 62 8 16 ASN C C 175.4410 0.0000 1 63 8 16 ASN CA C 51.1500 0.0000 1 64 8 16 ASN CB C 38.0450 0.0000 1 65 8 16 ASN N N 128.9110 0.0000 1 66 9 17 GLY H H 7.9020 0.0000 1 67 9 17 GLY HA2 H 4.5010 0.0000 2 68 9 17 GLY HA3 H 4.1130 0.0000 2 69 9 17 GLY C C 173.7640 0.0000 1 70 9 17 GLY CA C 44.6060 0.0000 1 71 9 17 GLY N N 110.3640 0.0000 1 72 10 18 LYS H H 9.2490 0.0000 1 73 10 18 LYS HA H 4.1230 0.0000 1 74 10 18 LYS HB2 H 1.8060 0.0000 2 75 10 18 LYS C C 178.9120 0.0000 1 76 10 18 LYS CA C 59.0950 0.0000 1 77 10 18 LYS CB C 32.7280 0.0000 1 78 10 18 LYS N N 120.7500 0.0000 1 79 11 19 THR H H 8.8060 0.0000 1 80 11 19 THR HA H 4.3910 0.0000 1 81 11 19 THR HB H 4.2480 0.0000 1 82 11 19 THR HG2 H 1.2030 0.0000 1 83 11 19 THR C C 173.8710 0.0000 1 84 11 19 THR CA C 62.2640 0.0000 1 85 11 19 THR CB C 70.0120 0.0000 1 86 11 19 THR N N 109.6200 0.0000 1 87 12 20 LEU H H 7.6090 0.0000 1 88 12 20 LEU HA H 4.4730 0.0000 1 89 12 20 LEU HB2 H 1.5710 0.0000 2 90 12 20 LEU HB3 H 1.4930 0.0000 2 91 12 20 LEU HG H 1.4270 0.0000 1 92 12 20 LEU HD1 H 0.8710 0.0000 2 93 12 20 LEU C C 173.8170 0.0000 1 94 12 20 LEU CA C 55.1400 0.0000 1 95 12 20 LEU CB C 43.6830 0.0000 1 96 12 20 LEU N N 125.0800 0.0000 1 97 13 21 LYS H H 8.0830 0.0000 1 98 13 21 LYS HA H 5.1800 0.0000 1 99 13 21 LYS HB2 H 1.8030 0.0000 2 100 13 21 LYS HG2 H 1.4720 0.0000 2 101 13 21 LYS C C 176.3110 0.0000 1 102 13 21 LYS CA C 53.9920 0.0000 1 103 13 21 LYS CB C 34.9830 0.0000 1 104 13 21 LYS N N 122.3860 0.0000 1 105 14 22 GLY H H 8.3750 0.0000 1 106 14 22 GLY HA2 H 4.1940 0.0000 2 107 14 22 GLY HA3 H 3.7780 0.0000 2 108 14 22 GLY C C 171.5580 0.0000 1 109 14 22 GLY CA C 45.0550 0.0000 1 110 14 22 GLY N N 109.6980 0.0000 1 111 15 23 GLU H H 8.4230 0.0000 1 112 15 23 GLU HA H 5.5410 0.0000 1 113 15 23 GLU HB2 H 2.1260 0.0000 2 114 15 23 GLU C C 174.9040 0.0000 1 115 15 23 GLU CA C 54.9490 0.0000 1 116 15 23 GLU CB C 33.4190 0.0000 1 117 15 23 GLU N N 119.0540 0.0000 1 118 16 24 THR H H 8.8530 0.0000 1 119 16 24 THR HA H 4.7210 0.0000 1 120 16 24 THR HB H 4.2630 0.0000 1 121 16 24 THR C C 173.5800 0.0000 1 122 16 24 THR CA C 60.0360 0.0000 1 123 16 24 THR CB C 70.2370 0.0000 1 124 16 24 THR N N 116.8610 0.0000 1 125 17 25 THR H H 9.8460 0.0000 1 126 17 25 THR HA H 5.8990 0.0000 1 127 17 25 THR HB H 4.3600 0.0000 1 128 17 25 THR HG2 H 1.2480 0.0000 1 129 17 25 THR C C 173.9910 0.0000 1 130 17 25 THR CA C 59.8170 0.0000 1 131 17 25 THR CB C 73.2060 0.0000 1 132 17 25 THR N N 111.2920 0.0000 1 133 18 26 THR H H 9.0220 0.0000 1 134 18 26 THR HA H 4.6570 0.0000 1 135 18 26 THR HB H 3.8360 0.0000 1 136 18 26 THR HG2 H 0.4870 0.0000 1 137 18 26 THR C C 171.1390 0.0000 1 138 18 26 THR CA C 62.3590 0.0000 1 139 18 26 THR CB C 70.1310 0.0000 1 140 18 26 THR N N 115.4800 0.0000 1 141 19 27 GLU H H 8.0750 0.0000 1 142 19 27 GLU HA H 5.5320 0.0000 1 143 19 27 GLU HB2 H 1.8540 0.0000 2 144 19 27 GLU HG2 H 2.1170 0.0000 2 145 19 27 GLU C C 176.2340 0.0000 1 146 19 27 GLU CA C 54.9280 0.0000 1 147 19 27 GLU CB C 30.9420 0.0000 1 148 19 27 GLU N N 124.9330 0.0000 1 149 20 28 ALA H H 9.3590 0.0000 1 150 20 28 ALA HA H 4.9110 0.0000 1 151 20 28 ALA HB H 1.3100 0.0000 1 152 20 28 ALA C C 177.3810 0.0000 1 153 20 28 ALA CA C 50.9830 0.0000 1 154 20 28 ALA CB C 23.3500 0.0000 1 155 20 28 ALA N N 125.5640 0.0000 1 156 21 29 VAL H H 8.4590 0.0000 1 157 21 29 VAL HA H 4.1690 0.0000 1 158 21 29 VAL HB H 2.1580 0.0000 1 159 21 29 VAL HG1 H 0.9630 0.0000 2 160 21 29 VAL HG2 H 0.9630 0.0000 2 161 21 29 VAL C C 174.7840 0.0000 1 162 21 29 VAL CA C 63.7820 0.0000 1 163 21 29 VAL CB C 31.9290 0.0000 1 164 21 29 VAL N N 114.2880 0.0000 1 165 22 30 ASP H H 7.2690 0.0000 1 166 22 30 ASP HA H 4.6910 0.0000 1 167 22 30 ASP HB2 H 3.0510 0.0000 2 168 22 30 ASP C C 174.2290 0.0000 1 169 22 30 ASP CA C 52.7280 0.0000 1 170 22 30 ASP CB C 42.3090 0.0000 1 171 22 30 ASP N N 113.6550 0.0000 1 172 23 31 ALA H H 8.6400 0.0000 1 173 23 31 ALA HA H 3.1520 0.0000 1 174 23 31 ALA HB H 1.1300 0.0000 1 175 23 31 ALA C C 179.0870 0.0000 1 176 23 31 ALA CA C 54.7880 0.0000 1 177 23 31 ALA CB C 17.4410 0.0000 1 178 23 31 ALA N N 122.0670 0.0000 1 179 24 32 ALA H H 8.1240 0.0000 1 180 24 32 ALA HA H 4.0080 0.0000 1 181 24 32 ALA HB H 1.3060 0.0000 1 182 24 32 ALA C C 180.9210 0.0000 1 183 24 32 ALA CA C 54.9590 0.0000 1 184 24 32 ALA CB C 17.8110 0.0000 1 185 24 32 ALA N N 120.8020 0.0000 1 186 25 33 THR H H 8.3030 0.0000 1 187 25 33 THR HA H 3.6990 0.0000 1 188 25 33 THR HB H 4.0310 0.0000 1 189 25 33 THR C C 176.0360 0.0000 1 190 25 33 THR CA C 66.5930 0.0000 1 191 25 33 THR CB C 67.9830 0.0000 1 192 25 33 THR N N 116.3340 0.0000 1 193 26 34 ALA H H 7.3790 0.0000 1 194 26 34 ALA HA H 3.1330 0.0000 1 195 26 34 ALA HB H 0.5600 0.0000 1 196 26 34 ALA C C 177.2360 0.0000 1 197 26 34 ALA CA C 55.0480 0.0000 1 198 26 34 ALA CB C 17.5240 0.0000 1 199 26 34 ALA N N 123.9290 0.0000 1 200 27 35 GLU H H 8.4130 0.0000 1 201 27 35 GLU HA H 2.8250 0.0000 1 202 27 35 GLU HB2 H 1.9820 0.0000 2 203 27 35 GLU C C 177.2570 0.0000 1 204 27 35 GLU CA C 59.8830 0.0000 1 205 27 35 GLU CB C 29.4380 0.0000 1 206 27 35 GLU N N 116.8140 0.0000 1 207 28 36 LYS H H 6.9860 0.0000 1 208 28 36 LYS HA H 3.7590 0.0000 1 209 28 36 LYS HB2 H 1.8360 0.0000 2 210 28 36 LYS HG2 H 1.5320 0.0000 2 211 28 36 LYS C C 179.7020 0.0000 1 212 28 36 LYS CA C 59.7220 0.0000 1 213 28 36 LYS CB C 32.1740 0.0000 1 214 28 36 LYS N N 116.1520 0.0000 1 215 29 37 VAL H H 7.4260 0.0000 1 216 29 37 VAL HA H 3.5740 0.0000 1 217 29 37 VAL HB H 1.7400 0.0000 1 218 29 37 VAL HG1 H 0.8910 0.0000 2 219 29 37 VAL HG2 H 0.7210 0.0000 2 220 29 37 VAL C C 178.3800 0.0000 1 221 29 37 VAL CA C 66.3380 0.0000 1 222 29 37 VAL CB C 31.7110 0.0000 1 223 29 37 VAL N N 120.9500 0.0000 1 224 30 38 PHE H H 8.5310 0.0000 1 225 30 38 PHE HA H 4.5560 0.0000 1 226 30 38 PHE HB2 H 2.6530 0.0000 2 227 30 38 PHE C C 177.5380 0.0000 1 228 30 38 PHE CA C 57.8590 0.0000 1 229 30 38 PHE CB C 37.8560 0.0000 1 230 30 38 PHE N N 119.8470 0.0000 1 231 31 39 LYS H H 9.0740 0.0000 1 232 31 39 LYS HA H 4.0160 0.0000 1 233 31 39 LYS HB2 H 1.6520 0.0000 2 234 31 39 LYS HG2 H 0.9260 0.0000 2 235 31 39 LYS HD2 H 0.7410 0.0000 2 236 31 39 LYS C C 178.9990 0.0000 1 237 31 39 LYS CA C 60.2440 0.0000 1 238 31 39 LYS CB C 31.9500 0.0000 1 239 31 39 LYS N N 121.1250 0.0000 1 240 32 40 GLN H H 7.4230 0.0000 1 241 32 40 GLN HA H 4.0460 0.0000 1 242 32 40 GLN HB2 H 2.2030 0.0000 2 243 32 40 GLN HG2 H 2.4180 0.0000 2 244 32 40 GLN C C 177.1170 0.0000 1 245 32 40 GLN CA C 58.6440 0.0000 1 246 32 40 GLN CB C 28.1710 0.0000 1 247 32 40 GLN N N 118.3270 0.0000 1 248 33 41 TYR H H 7.8260 0.0000 1 249 33 41 TYR HA H 4.2610 0.0000 1 250 33 41 TYR HB2 H 3.2510 0.0000 2 251 33 41 TYR C C 178.7020 0.0000 1 252 33 41 TYR CA C 61.2440 0.0000 1 253 33 41 TYR CB C 37.9330 0.0000 1 254 33 41 TYR N N 120.7040 0.0000 1 255 34 42 PHE H H 9.0330 0.0000 1 256 34 42 PHE C C 178.2120 0.0000 1 257 34 42 PHE CA C 61.7280 0.0000 1 258 34 42 PHE CB C 37.3310 0.0000 1 259 34 42 PHE N N 119.4930 0.0000 1 260 35 43 ASN H H 8.6120 0.0000 1 261 35 43 ASN HA H 4.5720 0.0000 1 262 35 43 ASN HB2 H 2.9020 0.0000 2 263 35 43 ASN C C 178.9380 0.0000 1 264 35 43 ASN CA C 56.9330 0.0000 1 265 35 43 ASN CB C 38.5770 0.0000 1 266 35 43 ASN N N 119.3190 0.0000 1 267 36 44 ASP H H 8.7350 0.0000 1 268 36 44 ASP HA H 4.4430 0.0000 1 269 36 44 ASP HB2 H 2.7740 0.0000 2 270 36 44 ASP C C 177.1320 0.0000 1 271 36 44 ASP CA C 56.8530 0.0000 1 272 36 44 ASP CB C 40.1770 0.0000 1 273 36 44 ASP N N 121.1430 0.0000 1 274 37 45 ASN H H 7.4310 0.0000 1 275 37 45 ASN C C 174.3620 0.0000 1 276 37 45 ASN CA C 53.9380 0.0000 1 277 37 45 ASN CB C 39.9010 0.0000 1 278 37 45 ASN N N 115.6380 0.0000 1 279 38 46 GLY H H 8.1170 0.0000 1 280 38 46 GLY HA2 H 3.9210 0.0000 2 281 38 46 GLY CA C 45.6760 0.0000 1 282 38 46 GLY N N 108.0010 0.0000 1 283 39 47 LEU H H 8.0470 0.0000 1 284 39 47 LEU HA H 4.6060 0.0000 1 285 39 47 LEU HB2 H 1.3520 0.0000 2 286 39 47 LEU HG H 1.2980 0.0000 1 287 39 47 LEU C C 175.1160 0.0000 1 288 39 47 LEU CA C 54.7580 0.0000 1 289 39 47 LEU CB C 44.2680 0.0000 1 290 39 47 LEU N N 121.5210 0.0000 1 291 40 48 ASP H H 8.5030 0.0000 1 292 40 48 ASP HA H 4.1620 0.0000 1 293 40 48 ASP HB2 H 3.5020 0.0000 2 294 40 48 ASP C C 174.5290 0.0000 1 295 40 48 ASP CA C 53.3170 0.0000 1 296 40 48 ASP CB C 43.2060 0.0000 1 297 40 48 ASP N N 122.9260 0.0000 1 298 41 49 GLY H H 8.3900 0.0000 1 299 41 49 GLY HA2 H 4.1480 0.0000 2 300 41 49 GLY HA3 H 3.6510 0.0000 2 301 41 49 GLY C C 171.9850 0.0000 1 302 41 49 GLY CA C 44.9960 0.0000 1 303 41 49 GLY N N 106.2720 0.0000 1 304 42 50 GLU H H 8.4210 0.0000 1 305 42 50 GLU HA H 4.3040 0.0000 1 306 42 50 GLU HB2 H 2.4120 0.0000 2 307 42 50 GLU HG2 H 1.8760 0.0000 2 308 42 50 GLU C C 176.8120 0.0000 1 309 42 50 GLU CA C 55.7180 0.0000 1 310 42 50 GLU CB C 31.2930 0.0000 1 311 42 50 GLU N N 120.2100 0.0000 1 312 43 51 TRP H H 9.2350 0.0000 1 313 43 51 TRP HA H 5.1200 0.0000 1 314 43 51 TRP HB2 H 3.2210 0.0000 2 315 43 51 TRP HB3 H 3.1620 0.0000 2 316 43 51 TRP C C 176.9180 0.0000 1 317 43 51 TRP CA C 57.3910 0.0000 1 318 43 51 TRP CB C 29.7070 0.0000 1 319 43 51 TRP N N 127.9110 0.0000 1 320 44 52 THR H H 9.1310 0.0000 1 321 44 52 THR HA H 4.8280 0.0000 1 322 44 52 THR HB H 4.2690 0.0000 1 323 44 52 THR HG2 H 1.2460 0.0000 1 324 44 52 THR C C 172.8450 0.0000 1 325 44 52 THR CA C 60.7370 0.0000 1 326 44 52 THR CB C 71.8340 0.0000 1 327 44 52 THR N N 115.4530 0.0000 1 328 45 53 TYR H H 8.7220 0.0000 1 329 45 53 TYR HA H 4.9480 0.0000 1 330 45 53 TYR HB2 H 2.9320 0.0000 2 331 45 53 TYR HB3 H 2.5780 0.0000 2 332 45 53 TYR C C 173.2550 0.0000 1 333 45 53 TYR CA C 57.0030 0.0000 1 334 45 53 TYR CB C 41.3850 0.0000 1 335 45 53 TYR N N 122.0140 0.0000 1 336 46 54 ASP H H 7.6130 0.0000 1 337 46 54 ASP HA H 4.5810 0.0000 1 338 46 54 ASP HB2 H 2.6020 0.0000 2 339 46 54 ASP HB3 H 2.2690 0.0000 2 340 46 54 ASP C C 174.5190 0.0000 1 341 46 54 ASP CA C 51.8130 0.0000 1 342 46 54 ASP CB C 43.0040 0.0000 1 343 46 54 ASP N N 128.6450 0.0000 1 344 47 55 ASP H H 8.5510 0.0000 1 345 47 55 ASP HA H 4.1300 0.0000 1 346 47 55 ASP HB2 H 2.8200 0.0000 2 347 47 55 ASP HB3 H 2.5120 0.0000 2 348 47 55 ASP C C 178.0480 0.0000 1 349 47 55 ASP CA C 56.3160 0.0000 1 350 47 55 ASP CB C 42.0040 0.0000 1 351 47 55 ASP N N 125.0870 0.0000 1 352 48 56 ALA H H 8.3020 0.0000 1 353 48 56 ALA HA H 4.0920 0.0000 1 354 48 56 ALA HB H 1.4860 0.0000 1 355 48 56 ALA C C 179.8520 0.0000 1 356 48 56 ALA CA C 55.0840 0.0000 1 357 48 56 ALA CB C 18.2640 0.0000 1 358 48 56 ALA N N 119.8720 0.0000 1 359 49 57 THR H H 6.9950 0.0000 1 360 49 57 THR HA H 4.4080 0.0000 1 361 49 57 THR HG2 H 1.0720 0.0000 1 362 49 57 THR C C 175.3620 0.0000 1 363 49 57 THR CA C 60.4760 0.0000 1 364 49 57 THR CB C 70.1390 0.0000 1 365 49 57 THR N N 103.2770 0.0000 1 366 50 58 LYS H H 7.8440 0.0000 1 367 50 58 LYS HA H 4.1960 0.0000 1 368 50 58 LYS HB2 H 1.9660 0.0000 2 369 50 58 LYS HG2 H 1.2120 0.0000 2 370 50 58 LYS C C 174.9010 0.0000 1 371 50 58 LYS CA C 56.9130 0.0000 1 372 50 58 LYS CB C 29.3050 0.0000 1 373 50 58 LYS N N 123.9090 0.0000 1 374 51 59 THR H H 7.3010 0.0000 1 375 51 59 THR HA H 5.6350 0.0000 1 376 51 59 THR HB H 3.8150 0.0000 1 377 51 59 THR HG2 H 1.0310 0.0000 1 378 51 59 THR C C 174.8110 0.0000 1 379 51 59 THR CA C 62.0020 0.0000 1 380 51 59 THR CB C 72.3720 0.0000 1 381 51 59 THR N N 110.9750 0.0000 1 382 52 60 PHE H H 10.2200 0.0000 1 383 52 60 PHE HA H 5.7080 0.0000 1 384 52 60 PHE HB2 H 3.0620 0.0000 2 385 52 60 PHE C C 174.9620 0.0000 1 386 52 60 PHE CA C 57.0330 0.0000 1 387 52 60 PHE CB C 41.3980 0.0000 1 388 52 60 PHE N N 130.9390 0.0000 1 389 53 61 THR H H 9.1230 0.0000 1 390 53 61 THR HA H 4.9770 0.0000 1 391 53 61 THR HB H 3.8180 0.0000 1 392 53 61 THR HG2 H 1.0020 0.0000 1 393 53 61 THR C C 172.9250 0.0000 1 394 53 61 THR CA C 62.4030 0.0000 1 395 53 61 THR CB C 70.3110 0.0000 1 396 53 61 THR N N 118.3030 0.0000 1 397 54 62 ILE H H 8.5750 0.0000 1 398 54 62 ILE HA H 4.3570 0.0000 1 399 54 62 ILE HB H 0.6190 0.0000 1 400 54 62 ILE HG12 H 0.4780 0.0000 2 401 54 62 ILE HG13 H -0.4420 0.0000 2 402 54 62 ILE HG2 H 0.3700 0.0000 1 403 54 62 ILE HD1 H -0.0100 0.0000 1 404 54 62 ILE C C 174.2760 0.0000 1 405 54 62 ILE CA C 59.9730 0.0000 1 406 54 62 ILE CB C 39.5090 0.0000 1 407 54 62 ILE N N 127.6050 0.0000 1 408 55 63 THR H H 8.6650 0.0000 1 409 55 63 THR HA H 4.7420 0.0000 1 410 55 63 THR HB H 3.9730 0.0000 1 411 55 63 THR HG2 H 1.2680 0.0000 1 412 55 63 THR C C 173.7930 0.0000 1 413 55 63 THR CA C 61.3340 0.0000 1 414 55 63 THR CB C 70.6370 0.0000 1 415 55 63 THR N N 124.1490 0.0000 1 416 56 64 GLU H H 7.8120 0.0000 1 417 56 64 GLU HA H 4.2340 0.0000 1 418 56 64 GLU HB2 H 2.1400 0.0000 2 419 56 64 GLU HB3 H 1.9230 0.0000 2 420 56 64 GLU HG2 H 2.3420 0.0000 2 421 56 64 GLU CA C 58.5920 0.0000 1 422 56 64 GLU CB C 32.5990 0.0000 1 423 56 64 GLU N N 133.0550 0.0000 1 stop_ save_