data_17958 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; C9L,C14L-LeuA ; _BMRB_accession_number 17958 _BMRB_flat_file_name bmr17958.str _Entry_type original _Submission_date 2011-09-23 _Accession_date 2011-09-23 _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 Sit Clarissa S. . 2 Lohans Christopher T. . 3 'van Belkum' Marco J . 4 Campbell Chantel D. . 5 Miskolzie Mark . . 6 Vederas John C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 162 "13C chemical shifts" 126 "15N chemical shifts" 36 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-01-09 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17955 '(C9S,C14S)-leucocin A' stop_ _Original_release_date 2012-01-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Substitution of a Conserved Disulfide in the Type IIa Bacteriocin, Leucocin A, with L-Leucine and L-Serine Residues: Effects on Activity and Three-Dimensional Structure' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22121114 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sit Clarissa S. . 2 Lohans Christopher T. . 3 'van Belkum' Marco J . 4 Campbell Chantel D. . 5 Miskolzie Mark . . 6 Vederas John C. . stop_ _Journal_abbreviation Chembiochem _Journal_volume 13 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 35 _Page_last 38 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name C9L,C14L-LeuA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label C9L,C14L-LeuA $C9L_C14L-LeuA 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_C9L_C14L-LeuA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 3957.392 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; KYYGNGVHLTKSGLSVNWGE AFSAGVHRLANGGNGFW ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 TYR 3 TYR 4 GLY 5 ASN 6 GLY 7 VAL 8 HIS 9 LEU 10 THR 11 LYS 12 SER 13 GLY 14 LEU 15 SER 16 VAL 17 ASN 18 TRP 19 GLY 20 GLU 21 ALA 22 PHE 23 SER 24 ALA 25 GLY 26 VAL 27 HIS 28 ARG 29 LEU 30 ALA 31 ASN 32 GLY 33 GLY 34 ASN 35 GLY 36 PHE 37 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 2LJT C9l,C14l-Leua 100.00 37 100.00 100.00 1.89e-16 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 $C9L_C14L-LeuA 'Leuconostoc gelidum' 1244 Bacteria . Leuconostoc gelidum 'UAL 187' 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 $C9L_C14L-LeuA 'recombinant technology' . Escherichia coli BL21(DE3) pMAL-c2x 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 $C9L_C14L-LeuA 0.6 mM '[U-13C; U-15N]' TFE 90 % [U-2H] H2O 10 % 'natural abundance' TFA 0.1 % 'natural abundance' DSS 2.6 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 700 _Details v700 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_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_10 _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' 0.1 . M pH 7 . pH pressure 1 . atm temperature 273 . 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 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 internal 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_ _Experiment_label '2D 1H-13C HSQC' '2D 1H-15N HSQC' '3D HNHA' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D HNCO' '3D HNCACB' '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 C9L,C14L-LeuA _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 LYS HA H 3.9470 0.02 1 2 1 1 LYS HB2 H 1.8320 0.02 1 3 1 1 LYS HB3 H 1.8280 0.02 1 4 1 1 LYS HG2 H 1.3750 0.02 1 5 1 1 LYS HG3 H 1.3490 0.02 1 6 1 1 LYS HD2 H 1.7170 0.02 1 7 1 1 LYS HD3 H 1.7160 0.02 1 8 1 1 LYS HE2 H 2.9970 0.02 1 9 1 1 LYS HE3 H 2.9980 0.02 1 10 1 1 LYS C C 171.3010 0.2 1 11 1 1 LYS CA C 56.1390 0.2 1 12 1 1 LYS CB C 32.9800 0.2 1 13 1 1 LYS CG C 23.7610 0.2 1 14 1 1 LYS CD C 28.7450 0.2 1 15 2 2 TYR H H 8.2020 0.02 1 16 2 2 TYR HA H 4.5850 0.02 1 17 2 2 TYR HB2 H 3.0510 0.02 1 18 2 2 TYR HB3 H 2.9350 0.02 1 19 2 2 TYR C C 174.9720 0.2 1 20 2 2 TYR CA C 58.1190 0.2 1 21 2 2 TYR CB C 38.9650 0.2 1 22 2 2 TYR N N 121.3770 0.2 1 23 3 3 TYR H H 7.6800 0.02 1 24 3 3 TYR HA H 4.5220 0.02 1 25 3 3 TYR HB2 H 3.0940 0.02 1 26 3 3 TYR HB3 H 2.8720 0.02 1 27 3 3 TYR C C 175.8320 0.2 1 28 3 3 TYR CA C 58.1050 0.2 1 29 3 3 TYR CB C 38.6830 0.2 1 30 3 3 TYR N N 122.1590 0.2 1 31 4 4 GLY H H 6.9400 0.02 1 32 4 4 GLY HA2 H 3.9200 0.02 1 33 4 4 GLY HA3 H 3.7670 0.02 1 34 4 4 GLY C C 173.9590 0.2 1 35 4 4 GLY CA C 45.7330 0.2 1 36 4 4 GLY N N 106.4930 0.2 1 37 5 5 ASN H H 7.9730 0.02 1 38 5 5 ASN HA H 4.7240 0.02 1 39 5 5 ASN HB2 H 2.9110 0.02 1 40 5 5 ASN HB3 H 2.9050 0.02 1 41 5 5 ASN C C 176.3120 0.2 1 42 5 5 ASN CA C 54.2930 0.2 1 43 5 5 ASN CB C 38.3490 0.2 1 44 5 5 ASN N N 117.0750 0.2 1 45 6 6 GLY H H 8.2790 0.02 1 46 6 6 GLY HA2 H 3.9950 0.02 1 47 6 6 GLY HA3 H 3.9410 0.02 1 48 6 6 GLY C C 175.5280 0.2 1 49 6 6 GLY CA C 46.5230 0.2 1 50 6 6 GLY N N 107.2790 0.2 1 51 7 7 VAL H H 7.8350 0.02 1 52 7 7 VAL HA H 3.8420 0.02 1 53 7 7 VAL HB H 2.1580 0.02 1 54 7 7 VAL HG1 H 1.0210 0.02 1 55 7 7 VAL HG2 H 0.9440 0.02 1 56 7 7 VAL C C 177.0590 0.2 1 57 7 7 VAL CA C 65.5940 0.2 1 58 7 7 VAL CB C 32.0230 0.2 1 59 7 7 VAL CG1 C 20.9530 0.2 1 60 7 7 VAL CG2 C 20.2610 0.2 1 61 7 7 VAL N N 121.5660 0.2 1 62 8 8 HIS H H 8.0930 0.02 1 63 8 8 HIS HA H 4.5260 0.02 1 64 8 8 HIS HB2 H 3.3720 0.02 1 65 8 8 HIS HB3 H 3.3650 0.02 1 66 8 8 HIS C C 176.4790 0.2 1 67 8 8 HIS CA C 57.9520 0.2 1 68 8 8 HIS CB C 28.3510 0.2 1 69 8 8 HIS N N 117.8060 0.2 1 70 9 9 LEU H H 8.2550 0.02 1 71 9 9 LEU HA H 4.2340 0.02 1 72 9 9 LEU HB2 H 1.8350 0.02 1 73 9 9 LEU HB3 H 1.7150 0.02 1 74 9 9 LEU HG H 1.7300 0.02 1 75 9 9 LEU HD1 H 0.9560 0.02 1 76 9 9 LEU HD2 H 0.9330 0.02 1 77 9 9 LEU C C 178.4490 0.2 1 78 9 9 LEU CA C 57.7810 0.2 1 79 9 9 LEU CB C 42.2540 0.2 1 80 9 9 LEU CG C 27.0660 0.2 1 81 9 9 LEU CD1 C 24.1060 0.2 1 82 9 9 LEU CD2 C 22.6810 0.2 1 83 9 9 LEU N N 120.8560 0.2 1 84 10 10 THR H H 8.0080 0.02 1 85 10 10 THR HA H 4.1940 0.02 1 86 10 10 THR HB H 4.3820 0.02 1 87 10 10 THR HG2 H 1.3160 0.02 1 88 10 10 THR C C 175.6710 0.2 1 89 10 10 THR CA C 65.1570 0.2 1 90 10 10 THR CB C 69.8500 0.2 1 91 10 10 THR CG2 C 20.5350 0.2 1 92 10 10 THR N N 113.9480 0.2 1 93 11 11 LYS H H 8.3120 0.02 1 94 11 11 LYS HA H 4.1820 0.02 1 95 11 11 LYS HB2 H 1.9570 0.02 1 96 11 11 LYS HB3 H 1.9500 0.02 1 97 11 11 LYS HG2 H 1.6390 0.02 1 98 11 11 LYS HG3 H 1.4860 0.02 1 99 11 11 LYS HD2 H 1.7180 0.02 1 100 11 11 LYS HD3 H 1.7130 0.02 1 101 11 11 LYS HE2 H 2.9880 0.02 1 102 11 11 LYS HE3 H 2.9850 0.02 1 103 11 11 LYS C C 178.4480 0.2 1 104 11 11 LYS CA C 59.1040 0.2 1 105 11 11 LYS CB C 32.1650 0.2 1 106 11 11 LYS CG C 25.1820 0.2 1 107 11 11 LYS CD C 28.8750 0.2 1 108 11 11 LYS CE C 42.1900 0.2 1 109 11 11 LYS N N 120.2150 0.2 1 110 12 12 SER H H 8.0680 0.02 1 111 12 12 SER HA H 4.3180 0.02 1 112 12 12 SER HB2 H 4.0790 0.02 1 113 12 12 SER HB3 H 3.9590 0.02 1 114 12 12 SER C C 175.6350 0.2 1 115 12 12 SER CA C 61.1560 0.2 1 116 12 12 SER CB C 63.0740 0.2 1 117 12 12 SER N N 114.5970 0.2 1 118 13 13 GLY H H 8.2160 0.02 1 119 13 13 GLY HA2 H 3.9510 0.02 1 120 13 13 GLY C C 175.7760 0.2 1 121 13 13 GLY CA C 46.5710 0.2 1 122 13 13 GLY N N 109.5630 0.2 1 123 14 14 LEU H H 8.1730 0.02 1 124 14 14 LEU HA H 4.3120 0.02 1 125 14 14 LEU HB2 H 1.8560 0.02 1 126 14 14 LEU HB3 H 1.6020 0.02 1 127 14 14 LEU HG H 1.8180 0.02 1 128 14 14 LEU HD1 H 0.9610 0.02 1 129 14 14 LEU HD2 H 0.9440 0.02 1 130 14 14 LEU C C 178.6240 0.2 1 131 14 14 LEU CA C 57.4840 0.2 1 132 14 14 LEU CB C 42.0610 0.2 1 133 14 14 LEU CG C 26.9090 0.2 1 134 14 14 LEU CD1 C 24.2800 0.2 1 135 14 14 LEU CD2 C 24.2800 0.2 1 136 14 14 LEU N N 121.3460 0.2 1 137 15 15 SER H H 7.9450 0.02 1 138 15 15 SER HA H 4.3850 0.02 1 139 15 15 SER HB2 H 4.1620 0.02 1 140 15 15 SER HB3 H 4.0140 0.02 1 141 15 15 SER C C 175.9640 0.2 1 142 15 15 SER CA C 61.2010 0.2 1 143 15 15 SER CB C 63.3970 0.2 1 144 15 15 SER N N 113.7950 0.2 1 145 16 16 VAL H H 7.9130 0.02 1 146 16 16 VAL HA H 3.9920 0.02 1 147 16 16 VAL HB H 2.1670 0.02 1 148 16 16 VAL HG1 H 1.0780 0.02 1 149 16 16 VAL HG2 H 0.9450 0.02 1 150 16 16 VAL C C 177.1760 0.2 1 151 16 16 VAL CA C 65.4190 0.2 1 152 16 16 VAL CB C 32.0140 0.2 1 153 16 16 VAL CG1 C 21.1330 0.2 1 154 16 16 VAL CG2 C 20.2630 0.2 1 155 16 16 VAL N N 121.9650 0.2 1 156 17 17 ASN H H 8.0010 0.02 1 157 17 17 ASN HA H 4.6320 0.02 1 158 17 17 ASN HB2 H 2.9430 0.02 1 159 17 17 ASN HB3 H 2.8890 0.02 1 160 17 17 ASN C C 176.9300 0.2 1 161 17 17 ASN CA C 55.8560 0.2 1 162 17 17 ASN CB C 38.6350 0.2 1 163 17 17 ASN N N 118.7540 0.2 1 164 18 18 TRP H H 8.4080 0.02 1 165 18 18 TRP HA H 4.4750 0.02 1 166 18 18 TRP HB2 H 3.4430 0.02 1 167 18 18 TRP C C 177.7780 0.2 1 168 18 18 TRP CA C 60.6370 0.2 1 169 18 18 TRP CB C 28.8400 0.2 1 170 18 18 TRP N N 120.8110 0.2 1 171 19 19 GLY H H 8.3950 0.02 1 172 19 19 GLY HA2 H 3.9710 0.02 1 173 19 19 GLY HA3 H 3.8400 0.02 1 174 19 19 GLY C C 177.0370 0.2 1 175 19 19 GLY CA C 47.2130 0.2 1 176 19 19 GLY N N 105.5980 0.2 1 177 20 20 GLU H H 8.3450 0.02 1 178 20 20 GLU HA H 4.1530 0.02 1 179 20 20 GLU HB2 H 2.3500 0.02 1 180 20 20 GLU HB3 H 2.1940 0.02 1 181 20 20 GLU HG2 H 2.6980 0.02 1 182 20 20 GLU HG3 H 2.5300 0.02 1 183 20 20 GLU C C 177.7920 0.2 1 184 20 20 GLU CA C 59.0980 0.2 1 185 20 20 GLU CB C 27.9260 0.2 1 186 20 20 GLU CG C 32.6580 0.2 1 187 20 20 GLU N N 121.6560 0.2 1 188 21 21 ALA H H 8.0650 0.02 1 189 21 21 ALA HA H 4.1060 0.02 1 190 21 21 ALA HB H 1.5170 0.02 1 191 21 21 ALA C C 180.5520 0.2 1 192 21 21 ALA CA C 55.3300 0.2 1 193 21 21 ALA CB C 17.4530 0.2 1 194 21 21 ALA N N 122.6880 0.2 1 195 22 22 PHE H H 8.8560 0.02 1 196 22 22 PHE HA H 4.1660 0.02 1 197 22 22 PHE HB2 H 2.9050 0.02 1 198 22 22 PHE HB3 H 2.6830 0.02 1 199 22 22 PHE C C 177.8770 0.2 1 200 22 22 PHE CA C 61.1030 0.2 1 201 22 22 PHE CB C 38.9860 0.2 1 202 22 22 PHE N N 119.8650 0.2 1 203 23 23 SER H H 8.2380 0.02 1 204 23 23 SER HA H 4.1120 0.02 1 205 23 23 SER HB2 H 4.1470 0.02 1 206 23 23 SER HB3 H 4.0520 0.02 1 207 23 23 SER C C 177.3010 0.2 1 208 23 23 SER CA C 61.5550 0.2 1 209 23 23 SER CB C 63.0240 0.2 1 210 23 23 SER N N 113.3330 0.2 1 211 24 24 ALA H H 8.4370 0.02 1 212 24 24 ALA HA H 4.1570 0.02 1 213 24 24 ALA HB H 1.5530 0.02 1 214 24 24 ALA C C 180.1360 0.2 1 215 24 24 ALA CA C 55.5710 0.2 1 216 24 24 ALA CB C 17.4200 0.2 1 217 24 24 ALA N N 125.8340 0.2 1 218 25 25 GLY H H 8.0380 0.02 1 219 25 25 GLY HA2 H 3.9170 0.02 1 220 25 25 GLY HA3 H 3.8000 0.02 1 221 25 25 GLY C C 175.9660 0.2 1 222 25 25 GLY CA C 47.1040 0.2 1 223 25 25 GLY N N 106.1830 0.2 1 224 26 26 VAL H H 8.0930 0.02 1 225 26 26 VAL HA H 3.6480 0.02 1 226 26 26 VAL HB H 1.9360 0.02 1 227 26 26 VAL HG1 H 0.7810 0.02 1 228 26 26 VAL HG2 H 0.7180 0.02 1 229 26 26 VAL C C 178.0380 0.2 1 230 26 26 VAL CA C 66.5690 0.2 1 231 26 26 VAL CB C 31.5560 0.2 1 232 26 26 VAL CG1 C 20.2550 0.2 1 233 26 26 VAL CG2 C 21.7470 0.2 1 234 26 26 VAL N N 120.8360 0.2 1 235 27 27 HIS H H 8.0050 0.02 1 236 27 27 HIS HA H 4.2220 0.02 1 237 27 27 HIS HB2 H 3.2960 0.02 1 238 27 27 HIS HB3 H 3.3020 0.02 1 239 27 27 HIS C C 176.4460 0.2 1 240 27 27 HIS CA C 59.7030 0.2 1 241 27 27 HIS CB C 27.4950 0.2 1 242 27 27 HIS N N 115.1160 0.2 1 243 28 28 ARG H H 8.0900 0.02 1 244 28 28 ARG HA H 4.1450 0.02 1 245 28 28 ARG HB2 H 2.2930 0.02 1 246 28 28 ARG HB3 H 2.0320 0.02 1 247 28 28 ARG HG2 H 1.7990 0.02 1 248 28 28 ARG HG3 H 1.6620 0.02 1 249 28 28 ARG HD2 H 3.1940 0.02 1 250 28 28 ARG HD3 H 3.2010 0.02 1 251 28 28 ARG C C 178.3900 0.2 1 252 28 28 ARG CA C 59.2110 0.2 1 253 28 28 ARG CB C 29.5030 0.2 1 254 28 28 ARG CG C 27.3960 0.2 1 255 28 28 ARG CD C 43.1500 0.2 1 256 28 28 ARG N N 119.0210 0.2 1 257 29 29 LEU H H 8.0570 0.02 1 258 29 29 LEU HA H 4.1570 0.02 1 259 29 29 LEU HB2 H 1.8660 0.02 1 260 29 29 LEU HB3 H 1.6480 0.02 1 261 29 29 LEU HG H 1.7860 0.02 1 262 29 29 LEU HD1 H 0.9130 0.02 1 263 29 29 LEU HD2 H 0.9060 0.02 1 264 29 29 LEU C C 179.1760 0.2 1 265 29 29 LEU CA C 57.4460 0.2 1 266 29 29 LEU CB C 42.0460 0.2 1 267 29 29 LEU CG C 27.0040 0.2 1 268 29 29 LEU CD1 C 23.9560 0.2 1 269 29 29 LEU CD2 C 22.6040 0.2 1 270 29 29 LEU N N 120.2080 0.2 1 271 30 30 ALA H H 8.2420 0.02 1 272 30 30 ALA HA H 4.1970 0.02 1 273 30 30 ALA HB H 1.4480 0.02 1 274 30 30 ALA C C 178.3500 0.2 1 275 30 30 ALA CA C 53.8430 0.2 1 276 30 30 ALA CB C 17.8330 0.2 1 277 30 30 ALA N N 120.6040 0.2 1 278 31 31 ASN H H 7.7980 0.02 1 279 31 31 ASN HA H 4.7580 0.02 1 280 31 31 ASN HB2 H 2.9660 0.02 1 281 31 31 ASN HB3 H 2.8160 0.02 1 282 31 31 ASN C C 175.9960 0.2 1 283 31 31 ASN CA C 53.3390 0.2 1 284 31 31 ASN CB C 39.0960 0.2 1 285 31 31 ASN N N 114.6060 0.2 1 286 32 32 GLY H H 8.0210 0.02 1 287 32 32 GLY HA3 H 3.9280 0.02 1 288 32 32 GLY C C 174.8240 0.2 1 289 32 32 GLY CA C 45.9020 0.2 1 290 32 32 GLY N N 106.8040 0.2 1 291 33 33 GLY H H 8.1560 0.02 1 292 33 33 GLY HA2 H 4.0170 0.02 1 293 33 33 GLY HA3 H 3.8490 0.02 1 294 33 33 GLY C C 173.8000 0.2 1 295 33 33 GLY CA C 45.4120 0.2 1 296 33 33 GLY N N 107.1260 0.2 1 297 34 34 ASN H H 7.7770 0.02 1 298 34 34 ASN HA H 4.7390 0.02 1 299 34 34 ASN HB2 H 2.8380 0.02 1 300 34 34 ASN C C 175.0530 0.2 1 301 34 34 ASN CA C 53.1700 0.2 1 302 34 34 ASN CB C 38.8570 0.2 1 303 34 34 ASN N N 116.9720 0.2 1 304 35 35 GLY H H 7.8750 0.02 1 305 35 35 GLY HA2 H 3.8290 0.02 1 306 35 35 GLY HA3 H 3.7150 0.02 1 307 35 35 GLY C C 173.2010 0.2 1 308 35 35 GLY CA C 45.0650 0.2 1 309 35 35 GLY N N 106.7580 0.2 1 310 36 36 PHE H H 7.5370 0.02 1 311 36 36 PHE HA H 4.5800 0.02 1 312 36 36 PHE HB2 H 3.0510 0.02 1 313 36 36 PHE HB3 H 2.9350 0.02 1 314 36 36 PHE C C 174.9250 0.2 1 315 36 36 PHE CA C 57.9750 0.2 1 316 36 36 PHE CB C 39.5420 0.2 1 317 36 36 PHE N N 118.4860 0.2 1 318 37 37 TRP H H 7.4450 0.02 1 319 37 37 TRP HA H 4.7910 0.02 1 320 37 37 TRP HB2 H 3.3900 0.02 1 321 37 37 TRP HB3 H 3.3060 0.02 1 322 37 37 TRP CA C 55.9450 0.2 1 323 37 37 TRP CB C 29.2430 0.2 1 324 37 37 TRP N N 119.5980 0.2 1 stop_ save_