data_19275 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure and Activity Study of Bovicin HJ50, a Particular Type AII Lantibiotic ; _BMRB_accession_number 19275 _BMRB_flat_file_name bmr19275.str _Entry_type original _Submission_date 2013-05-29 _Accession_date 2013-05-29 _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 Zhang Jie . . 2 Feng Yingang . . 3 Wang Jinfeng . . 4 Zhong Jin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 179 "13C chemical shifts" 106 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-20 original author . stop_ _Original_release_date 2014-05-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Type AII Lantibiotic Bovicin HJ50 with a Rare Disulfide Bond: Structure, Structure-Activity Relationships and Mode of Action' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24814218 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Jie . . 2 Feng Yingang . . 3 Wang Jinfeng . . 4 Zhong Jin . . stop_ _Journal_abbreviation 'Biochem. J.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Bovicin HJ50' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Bovicin HJ50' $entity_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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 3156.733 _Mol_thiol_state 'disulfide and other bound' _Details ADRGWIK(DBB)L(DBB)KDCPNVISSICAGTIITACKNCA ############################## # Polymer residue sequence # ############################## _Residue_count 33 _Mol_residue_sequence ; ADRGWIKXLXKDCPNVISSI CAGTIITACKNCA ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASP 3 ARG 4 GLY 5 TRP 6 ILE 7 LYS 8 DBB 9 LEU 10 DBB 11 LYS 12 ASP 13 CYS 14 PRO 15 ASN 16 VAL 17 ILE 18 SER 19 SER 20 ILE 21 CYS 22 ALA 23 GLY 24 THR 25 ILE 26 ILE 27 THR 28 ALA 29 CYS 30 LYS 31 ASN 32 CYS 33 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-06-11 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2M8V "Solution Structure And Activity Study Of Bovicin Hj50, A Particular Type Aii Lantibiotic" 100.00 33 100.00 100.00 9.18e-12 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_DBB _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common 'D-ALPHA-AMINOBUTYRIC ACID' _BMRB_code DBB _PDB_code DBB _Standard_residue_derivative . _Molecular_mass 103.120 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING CA C ? ? SING CA CB ? ? DOUB C O ? ? SING CB CG ? ? SING C OXT ? ? SING N H ? ? SING N H1 ? ? SING CA HA ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG HG1 ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING OXT HXT ? ? stop_ 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_1 'Streptococcus equinus' 1335 Bacteria . Streptococcus bovis HJ50 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_1 'recombinant technology' . Escherichia coli . pET-bovAM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' 'sodium acetate' 50 mM [U-2H] DSS 0.01 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' 'sodium acetate' 50 mM [U-2H] DSS 0.01 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_Felix _Saveframe_category software _Name FELIX _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRViewJ _Saveframe_category software _Name NMRViewJ _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_DQF-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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' 50 . mM pH 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 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 '2D 1H-13C HSQC' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' 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 'Bovicin HJ50' _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 1 ALA HA H 4.0600 0.02 1 2 1 1 ALA HB H 1.4840 0.02 1 3 1 1 ALA CA C 51.5700 0.3 1 4 1 1 ALA CB C 19.1900 0.3 1 5 2 2 ASP H H 8.6560 0.02 1 6 2 2 ASP HA H 4.6530 0.02 1 7 2 2 ASP HB2 H 2.7100 0.02 2 8 2 2 ASP HB3 H 2.5970 0.02 2 9 2 2 ASP CA C 54.2780 0.3 1 10 2 2 ASP CB C 41.6370 0.3 1 11 3 3 ARG H H 8.5400 0.02 1 12 3 3 ARG HA H 4.2460 0.02 1 13 3 3 ARG HB2 H 1.7000 0.02 2 14 3 3 ARG HB3 H 1.7830 0.02 2 15 3 3 ARG HG2 H 1.5970 0.02 2 16 3 3 ARG HG3 H 1.5970 0.02 2 17 3 3 ARG HD2 H 3.1520 0.02 2 18 3 3 ARG HD3 H 3.1520 0.02 2 19 3 3 ARG CA C 56.3000 0.3 1 20 3 3 ARG CB C 30.4870 0.3 1 21 3 3 ARG CG C 26.9880 0.3 1 22 3 3 ARG CD C 43.3000 0.3 1 23 4 4 GLY H H 8.5040 0.02 1 24 4 4 GLY HA2 H 3.9080 0.02 2 25 4 4 GLY HA3 H 3.9080 0.02 2 26 4 4 GLY CA C 45.3730 0.3 1 27 5 5 TRP H H 7.9430 0.02 1 28 5 5 TRP HA H 4.6570 0.02 1 29 5 5 TRP HB2 H 3.2800 0.02 2 30 5 5 TRP HB3 H 3.2460 0.02 2 31 5 5 TRP HD1 H 7.2340 0.02 1 32 5 5 TRP HE1 H 10.2030 0.02 1 33 5 5 TRP HE3 H 7.6080 0.02 1 34 5 5 TRP HZ2 H 7.5150 0.02 1 35 5 5 TRP HZ3 H 7.1510 0.02 1 36 5 5 TRP HH2 H 7.2360 0.02 1 37 5 5 TRP CA C 57.2000 0.3 1 38 5 5 TRP CB C 29.6180 0.3 1 39 5 5 TRP CD1 C 127.0200 0.3 1 40 5 5 TRP CE3 C 121.0200 0.3 1 41 5 5 TRP CZ2 C 114.5800 0.3 1 42 5 5 TRP CZ3 C 122.1200 0.3 1 43 5 5 TRP CH2 C 124.6900 0.3 1 44 6 6 ILE H H 7.9960 0.02 1 45 6 6 ILE HA H 4.0090 0.02 1 46 6 6 ILE HB H 1.6980 0.02 1 47 6 6 ILE HG12 H 1.3410 0.02 2 48 6 6 ILE HG13 H 0.9990 0.02 2 49 6 6 ILE HG2 H 0.8090 0.02 1 50 6 6 ILE HD1 H 0.7860 0.02 1 51 6 6 ILE CA C 60.5680 0.3 1 52 6 6 ILE CB C 39.2790 0.3 1 53 6 6 ILE CG1 C 26.9600 0.3 1 54 6 6 ILE CG2 C 17.4700 0.3 1 55 6 6 ILE CD1 C 12.8350 0.3 1 56 7 7 LYS H H 8.2160 0.02 1 57 7 7 LYS HA H 4.3010 0.02 1 58 7 7 LYS HB2 H 1.7470 0.02 2 59 7 7 LYS HB3 H 1.7470 0.02 2 60 7 7 LYS HG2 H 1.3910 0.02 2 61 7 7 LYS HG3 H 1.4690 0.02 2 62 7 7 LYS HD2 H 1.6630 0.02 2 63 7 7 LYS HD3 H 1.6850 0.02 2 64 7 7 LYS HE2 H 2.9670 0.02 2 65 7 7 LYS HE3 H 2.9670 0.02 2 66 7 7 LYS CA C 56.6170 0.3 1 67 7 7 LYS CB C 33.1190 0.3 1 68 7 7 LYS CG C 24.9550 0.3 1 69 7 7 LYS CD C 29.0750 0.3 1 70 7 7 LYS CE C 41.8100 0.3 1 71 8 8 DBB CA C 61.5570 0.3 1 72 8 8 DBB CB C 45.6500 0.3 1 73 8 8 DBB CG C 22.2600 0.3 1 74 8 8 DBB H H 8.5580 0.02 1 75 8 8 DBB HA H 4.5580 0.02 1 76 8 8 DBB HB3 H 3.6890 0.02 1 77 8 8 DBB HG2 H 1.3180 0.02 1 78 9 9 LEU H H 8.0430 0.02 1 79 9 9 LEU HA H 4.7210 0.02 1 80 9 9 LEU HB2 H 1.5230 0.02 2 81 9 9 LEU HB3 H 1.6580 0.02 2 82 9 9 LEU HG H 1.4800 0.02 1 83 9 9 LEU HD1 H 0.8830 0.02 2 84 9 9 LEU HD2 H 0.8540 0.02 2 85 9 9 LEU CA C 54.3100 0.3 1 86 9 9 LEU CB C 44.0000 0.3 1 87 9 9 LEU CG C 27.3500 0.3 1 88 9 9 LEU CD1 C 24.9500 0.3 2 89 9 9 LEU CD2 C 24.4200 0.3 2 90 10 10 DBB CA C 59.7100 0.3 1 91 10 10 DBB CB C 44.1600 0.3 1 92 10 10 DBB CG C 20.9400 0.3 1 93 10 10 DBB H H 8.3940 0.02 1 94 10 10 DBB HA H 4.4930 0.02 1 95 10 10 DBB HB3 H 3.2700 0.02 1 96 10 10 DBB HG2 H 1.2600 0.02 1 97 11 11 LYS H H 8.7320 0.02 1 98 11 11 LYS HA H 4.0100 0.02 1 99 11 11 LYS HB2 H 1.7670 0.02 2 100 11 11 LYS HB3 H 1.7670 0.02 2 101 11 11 LYS HG2 H 1.4440 0.02 2 102 11 11 LYS HG3 H 1.4400 0.02 2 103 11 11 LYS HD2 H 1.6700 0.02 2 104 11 11 LYS HD3 H 1.6700 0.02 2 105 11 11 LYS HE2 H 2.9680 0.02 2 106 11 11 LYS HE3 H 2.9680 0.02 2 107 11 11 LYS CA C 58.0300 0.3 1 108 11 11 LYS CB C 32.3000 0.3 1 109 11 11 LYS CG C 24.8400 0.3 1 110 11 11 LYS CD C 28.9600 0.3 1 111 11 11 LYS CE C 41.9000 0.3 1 112 12 12 ASP H H 8.4620 0.02 1 113 12 12 ASP HA H 4.5200 0.02 1 114 12 12 ASP HB2 H 2.8040 0.02 2 115 12 12 ASP HB3 H 2.8810 0.02 2 116 12 12 ASP CA C 55.6900 0.3 1 117 12 12 ASP CB C 38.4000 0.3 1 118 13 13 CYS H H 7.3790 0.02 1 119 13 13 CYS HA H 4.8880 0.02 1 120 13 13 CYS HB2 H 2.9820 0.02 2 121 13 13 CYS HB3 H 2.8730 0.02 2 122 13 13 CYS CA C 54.2100 0.3 1 123 13 13 CYS CB C 38.0390 0.3 1 124 14 14 PRO HA H 4.3760 0.02 1 125 14 14 PRO HB2 H 1.9380 0.02 2 126 14 14 PRO HB3 H 2.2300 0.02 2 127 14 14 PRO HG2 H 1.9650 0.02 2 128 14 14 PRO HG3 H 2.0030 0.02 2 129 14 14 PRO HD2 H 3.6230 0.02 2 130 14 14 PRO HD3 H 3.5540 0.02 2 131 14 14 PRO CA C 64.0550 0.3 1 132 14 14 PRO CB C 32.1420 0.3 1 133 14 14 PRO CG C 27.2380 0.3 1 134 14 14 PRO CD C 50.3790 0.3 1 135 15 15 ASN H H 8.5740 0.02 1 136 15 15 ASN HA H 4.6850 0.02 1 137 15 15 ASN HB2 H 2.8720 0.02 2 138 15 15 ASN HB3 H 2.7820 0.02 2 139 15 15 ASN HD21 H 6.9650 0.02 2 140 15 15 ASN HD22 H 7.6250 0.02 2 141 15 15 ASN CA C 53.6450 0.3 1 142 15 15 ASN CB C 38.6320 0.3 1 143 16 16 VAL H H 7.7630 0.02 1 144 16 16 VAL HA H 4.1360 0.02 1 145 16 16 VAL HB H 2.1570 0.02 1 146 16 16 VAL HG1 H 0.9510 0.02 2 147 16 16 VAL HG2 H 0.9510 0.02 2 148 16 16 VAL CA C 62.6690 0.3 1 149 16 16 VAL CB C 32.5550 0.3 1 150 16 16 VAL CG1 C 21.1150 0.3 2 151 16 16 VAL CG2 C 21.1150 0.3 2 152 17 17 ILE H H 8.2100 0.02 1 153 17 17 ILE HA H 4.1860 0.02 1 154 17 17 ILE HB H 1.9060 0.02 1 155 17 17 ILE HG12 H 1.4930 0.02 2 156 17 17 ILE HG13 H 1.2150 0.02 2 157 17 17 ILE HG2 H 0.9240 0.02 1 158 17 17 ILE HD1 H 0.8670 0.02 1 159 17 17 ILE CA C 61.5800 0.3 1 160 17 17 ILE CB C 38.4800 0.3 1 161 17 17 ILE CG1 C 27.3400 0.3 1 162 17 17 ILE CG2 C 17.6400 0.3 1 163 17 17 ILE CD1 C 12.9400 0.3 1 164 18 18 SER H H 8.3180 0.02 1 165 18 18 SER HA H 4.4860 0.02 1 166 18 18 SER HB2 H 3.8600 0.02 2 167 18 18 SER HB3 H 3.9400 0.02 2 168 18 18 SER CA C 58.5200 0.3 1 169 18 18 SER CB C 63.8800 0.3 1 170 19 19 SER H H 8.3350 0.02 1 171 19 19 SER HA H 4.4830 0.02 1 172 19 19 SER HB2 H 3.9200 0.02 2 173 19 19 SER HB3 H 3.8870 0.02 2 174 19 19 SER CA C 59.0800 0.3 1 175 19 19 SER CB C 63.7100 0.3 1 176 20 20 ILE H H 8.0020 0.02 1 177 20 20 ILE HA H 4.2330 0.02 1 178 20 20 ILE HB H 1.8960 0.02 1 179 20 20 ILE HG12 H 1.2100 0.02 2 180 20 20 ILE HG13 H 1.4930 0.02 2 181 20 20 ILE HG2 H 0.9230 0.02 1 182 20 20 ILE HD1 H 0.8620 0.02 1 183 20 20 ILE CA C 61.8900 0.3 1 184 20 20 ILE CB C 38.5000 0.3 1 185 20 20 ILE CG1 C 27.3200 0.3 1 186 20 20 ILE CG2 C 17.6800 0.3 1 187 20 20 ILE CD1 C 12.9600 0.3 1 188 21 21 CYS H H 8.2820 0.02 1 189 21 21 CYS HA H 4.7340 0.02 1 190 21 21 CYS HB2 H 3.2570 0.02 2 191 21 21 CYS HB3 H 2.9960 0.02 2 192 21 21 CYS CA C 55.2300 0.3 1 193 21 21 CYS CB C 40.9450 0.3 1 194 22 22 ALA H H 8.1190 0.02 1 195 22 22 ALA HA H 4.3910 0.02 1 196 22 22 ALA HB H 1.4120 0.02 1 197 22 22 ALA CA C 52.8990 0.3 1 198 22 22 ALA CB C 19.3460 0.3 1 199 23 23 GLY H H 8.4170 0.02 1 200 23 23 GLY HA2 H 4.0840 0.02 2 201 23 23 GLY HA3 H 3.9690 0.02 2 202 23 23 GLY CA C 45.5400 0.3 1 203 24 24 THR H H 8.0810 0.02 1 204 24 24 THR HA H 4.3980 0.02 1 205 24 24 THR HB H 4.2790 0.02 1 206 24 24 THR HG2 H 1.2070 0.02 1 207 24 24 THR CA C 61.7400 0.3 1 208 24 24 THR CB C 69.9000 0.3 1 209 24 24 THR CG2 C 21.4400 0.3 1 210 25 25 ILE H H 8.0730 0.02 1 211 25 25 ILE HA H 4.2780 0.02 1 212 25 25 ILE HB H 1.9890 0.02 1 213 25 25 ILE HG12 H 1.2110 0.02 2 214 25 25 ILE HG13 H 1.4640 0.02 2 215 25 25 ILE HG2 H 0.9410 0.02 1 216 25 25 ILE HD1 H 0.8840 0.02 1 217 25 25 ILE CA C 61.3860 0.3 1 218 25 25 ILE CB C 38.4890 0.3 1 219 25 25 ILE CG1 C 27.4300 0.3 1 220 25 25 ILE CG2 C 17.8300 0.3 1 221 25 25 ILE CD1 C 13.1300 0.3 1 222 26 26 ILE H H 8.1140 0.02 1 223 26 26 ILE HA H 4.2400 0.02 1 224 26 26 ILE HB H 1.9930 0.02 1 225 26 26 ILE HG12 H 1.2280 0.02 2 226 26 26 ILE HG13 H 1.4510 0.02 2 227 26 26 ILE HG2 H 0.9390 0.02 1 228 26 26 ILE HD1 H 0.8800 0.02 1 229 26 26 ILE CA C 61.5500 0.3 1 230 26 26 ILE CB C 38.3790 0.3 1 231 26 26 ILE CG1 C 27.2830 0.3 1 232 26 26 ILE CG2 C 17.7630 0.3 1 233 26 26 ILE CD1 C 12.8160 0.3 1 234 27 27 THR H H 7.8730 0.02 1 235 27 27 THR HA H 4.1860 0.02 1 236 27 27 THR HB H 4.2500 0.02 1 237 27 27 THR HG2 H 1.2350 0.02 1 238 27 27 THR CA C 62.8500 0.3 1 239 27 27 THR CB C 69.1600 0.3 1 240 27 27 THR CG2 C 22.0900 0.3 1 241 28 28 ALA H H 8.1140 0.02 1 242 28 28 ALA HA H 4.3640 0.02 1 243 28 28 ALA HB H 1.3940 0.02 1 244 28 28 ALA CA C 52.8280 0.3 1 245 28 28 ALA CB C 18.9560 0.3 1 246 29 29 CYS H H 8.0080 0.02 1 247 29 29 CYS HA H 4.6350 0.02 1 248 29 29 CYS HB2 H 3.1290 0.02 2 249 29 29 CYS HB3 H 3.2010 0.02 2 250 29 29 CYS CA C 56.2300 0.3 1 251 29 29 CYS CB C 41.9760 0.3 1 252 30 30 LYS H H 8.3110 0.02 1 253 30 30 LYS HA H 4.3710 0.02 1 254 30 30 LYS HB2 H 1.7770 0.02 2 255 30 30 LYS HB3 H 1.8630 0.02 2 256 30 30 LYS HG2 H 1.4360 0.02 2 257 30 30 LYS HG3 H 1.4360 0.02 2 258 30 30 LYS HD2 H 1.6700 0.02 2 259 30 30 LYS HD3 H 1.6700 0.02 2 260 30 30 LYS HE2 H 2.9800 0.02 2 261 30 30 LYS HE3 H 2.9800 0.02 2 262 30 30 LYS CA C 56.5000 0.3 1 263 30 30 LYS CB C 32.9700 0.3 1 264 30 30 LYS CG C 24.7790 0.3 1 265 30 30 LYS CD C 28.9900 0.3 1 266 30 30 LYS CE C 41.8400 0.3 1 267 31 31 ASN H H 8.3510 0.02 1 268 31 31 ASN HA H 4.7610 0.02 1 269 31 31 ASN HB2 H 2.7460 0.02 2 270 31 31 ASN HB3 H 2.8740 0.02 2 271 31 31 ASN HD21 H 6.9630 0.02 2 272 31 31 ASN HD22 H 7.5950 0.02 2 273 31 31 ASN CA C 53.5830 0.3 1 274 31 31 ASN CB C 39.1780 0.3 1 275 32 32 CYS H H 8.2850 0.02 1 276 32 32 CYS HA H 4.5150 0.02 1 277 32 32 CYS HB2 H 3.0900 0.02 2 278 32 32 CYS HB3 H 2.8940 0.02 2 279 32 32 CYS CA C 55.6900 0.3 1 280 32 32 CYS CB C 34.1900 0.3 1 281 33 33 ALA H H 7.8710 0.02 1 282 33 33 ALA HA H 4.1300 0.02 1 283 33 33 ALA HB H 1.3410 0.02 1 284 33 33 ALA CA C 53.9000 0.3 1 285 33 33 ALA CB C 20.3700 0.3 1 stop_ save_