data_16319 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of the circular bacteriocin carnocyclin A (CclA) ; _BMRB_accession_number 16319 _BMRB_flat_file_name bmr16319.str _Entry_type original _Submission_date 2009-05-28 _Accession_date 2009-05-28 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'The N- and C- termini of the peptide are covalently linked' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Martin-Visscher Leah A. . 2 Gong Xiandi . . 3 Duszyk Marek . . 4 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" 305 "13C chemical shifts" 260 "15N chemical shifts" 64 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-01-21 update BMRB 'complete entry citation' 2009-09-04 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The three-dimensional structure of carnocyclin A reveals that many circular bacteriocins share a common structural motif.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19692336 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Martin-Visscher Leah A. . 2 Gong Xiandi . . 3 Duszyk Marek . . 4 Vederas John C. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 284 _Journal_issue 42 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 28674 _Page_last 28681 _Year 2009 _Details . loop_ _Keyword 'antimicrobial peptide' 'circular bacteriocin' helical saposin-fold 'solution NMR' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Carnocyclin_A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Carnocyclin_A $Carnocyclin_A 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_Carnocyclin_A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Carnocyclin_A _Molecular_mass 5864 _Mol_thiol_state 'not present' loop_ _Biological_function 'antimicrobial pepitde' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 60 _Mol_residue_sequence ; LVAYGIAQGTAEKVVSLINA GLTVGSIISILGGVTVGLSG VFTAVKAAIAKQGIKKAIQL ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 VAL 3 ALA 4 TYR 5 GLY 6 ILE 7 ALA 8 GLN 9 GLY 10 THR 11 ALA 12 GLU 13 LYS 14 VAL 15 VAL 16 SER 17 LEU 18 ILE 19 ASN 20 ALA 21 GLY 22 LEU 23 THR 24 VAL 25 GLY 26 SER 27 ILE 28 ILE 29 SER 30 ILE 31 LEU 32 GLY 33 GLY 34 VAL 35 THR 36 VAL 37 GLY 38 LEU 39 SER 40 GLY 41 VAL 42 PHE 43 THR 44 ALA 45 VAL 46 LYS 47 ALA 48 ALA 49 ILE 50 ALA 51 LYS 52 GLN 53 GLY 54 ILE 55 LYS 56 LYS 57 ALA 58 ILE 59 GLN 60 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-19 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 2KJF "The Solution Structure Of The Circular Bacteriocin Carnocyclin A (Ccla)" 100.00 60 100.00 100.00 1.27e-28 GB ACC93994 "carnocyclin A precursor [Carnobacterium maltaromaticum]" 100.00 64 100.00 100.00 9.70e-29 SP B2MVM5 "RecName: Full=Carnocyclin-A; Flags: Precursor [Carnobacterium maltaromaticum]" 100.00 64 100.00 100.00 9.70e-29 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 _Gene_mnemonic _Details $Carnocyclin_A 'Carnobacterium maltaromaticum' 2751 Bacteria . Carnobacterium maltaromaticum UAL307 cclA 'residues 5-64 of cclA' 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 $Carnocyclin_A 'purified from the natural source' . Carnobacterium "maltaromaticum (Carnobacterium piscicola)" UAL307 . 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 $Carnocyclin_A 1 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' DSS 0.1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_Sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Carnocyclin_A 1 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 20 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' DSS 0.1 mM 'natural abundance' D2O 100 % '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 refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $Sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $Sample_1 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $Sample_1 save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $Sample_1 save_ save_2D_1H-1H_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $Sample_2 save_ save_2D_1H-1H_COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $Sample_2 save_ save_2D_1H-1H_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $Sample_2 save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $Sample_2 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $Sample_2 save_ save_3D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $Sample_2 save_ ####################### # Sample conditions # ####################### save_Condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.9 . pH pressure 1 . atm temperature 300 . 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_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D CBCA(CO)NH' '2D 1H-1H NOESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $Sample_1 $Sample_2 stop_ _Sample_conditions_label $Condition_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Carnocyclin_A _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 LEU HA H 4.0430 0.01 1 2 1 1 LEU HB2 H 2.1510 0.01 2 3 1 1 LEU HB3 H 1.3060 0.01 2 4 1 1 LEU HD1 H 0.9110 0.01 2 5 1 1 LEU HD2 H 0.7960 0.01 2 6 1 1 LEU HG H 1.8010 0.01 1 7 1 1 LEU C C 179.0440 0.05 1 8 1 1 LEU CA C 58.1160 0.05 1 9 1 1 LEU CB C 42.1830 0.05 1 10 1 1 LEU CD1 C 27.5460 0.05 2 11 1 1 LEU CD2 C 24.9650 0.05 2 12 1 1 LEU CG C 26.8560 0.05 1 13 1 1 LEU N N 118.5660 0.05 1 14 2 2 VAL H H 8.4750 0.01 1 15 2 2 VAL HA H 4.5280 0.01 1 16 2 2 VAL HB H 2.1090 0.01 1 17 2 2 VAL HG1 H 1.0260 0.01 2 18 2 2 VAL HG2 H 0.9930 0.01 2 19 2 2 VAL C C 181.4620 0.05 1 20 2 2 VAL CA C 65.1620 0.05 1 21 2 2 VAL CB C 31.8950 0.05 1 22 2 2 VAL CG1 C 22.3760 0.05 2 23 2 2 VAL CG2 C 21.1100 0.05 2 24 2 2 VAL N N 121.8490 0.05 1 25 3 3 ALA H H 8.2560 0.01 1 26 3 3 ALA HA H 4.1730 0.01 1 27 3 3 ALA HB H 1.5110 0.01 1 28 3 3 ALA C C 179.4020 0.05 1 29 3 3 ALA CA C 54.7250 0.05 1 30 3 3 ALA CB C 17.7840 0.05 1 31 3 3 ALA N N 124.6150 0.05 1 32 4 4 TYR H H 7.7170 0.01 1 33 4 4 TYR HA H 4.4650 0.01 1 34 4 4 TYR HB2 H 3.3370 0.01 2 35 4 4 TYR HB3 H 3.1510 0.01 2 36 4 4 TYR HD1 H 7.1160 0.01 3 37 4 4 TYR HE1 H 6.7190 0.01 3 38 4 4 TYR C C 177.7100 0.05 1 39 4 4 TYR CA C 58.6480 0.05 1 40 4 4 TYR CB C 38.8380 0.05 1 41 4 4 TYR CD1 C 132.9070 0.05 2 42 4 4 TYR CE1 C 118.0470 0.05 2 43 4 4 TYR N N 117.7770 0.05 1 44 5 5 GLY H H 7.9420 0.01 1 45 5 5 GLY HA2 H 4.3730 0.01 2 46 5 5 GLY HA3 H 3.6990 0.01 2 47 5 5 GLY C C 174.2730 0.05 1 48 5 5 GLY CA C 45.0190 0.05 1 49 5 5 GLY N N 105.5560 0.05 1 50 6 6 ILE H H 7.8440 0.01 1 51 6 6 ILE HA H 4.1350 0.01 1 52 6 6 ILE HB H 1.6720 0.01 1 53 6 6 ILE HD1 H 0.8540 0.01 1 54 6 6 ILE HG12 H 1.4980 0.01 2 55 6 6 ILE HG13 H 1.3240 0.01 2 56 6 6 ILE HG2 H 0.9200 0.01 1 57 6 6 ILE C C 174.4760 0.05 1 58 6 6 ILE CA C 59.9970 0.05 1 59 6 6 ILE CB C 37.4980 0.05 1 60 6 6 ILE CD1 C 12.6520 0.05 1 61 6 6 ILE CG1 C 28.4690 0.05 1 62 6 6 ILE CG2 C 17.4010 0.05 1 63 6 6 ILE N N 123.1720 0.05 1 64 7 7 ALA H H 8.3610 0.01 1 65 7 7 ALA HA H 4.2050 0.01 1 66 7 7 ALA HB H 1.5470 0.01 1 67 7 7 ALA C C 178.7100 0.05 1 68 7 7 ALA CA C 52.7360 0.05 1 69 7 7 ALA CB C 19.3430 0.05 1 70 7 7 ALA N N 128.2010 0.05 1 71 8 8 GLN H H 8.9290 0.01 1 72 8 8 GLN HA H 3.6700 0.01 1 73 8 8 GLN HB2 H 2.2600 0.01 2 74 8 8 GLN HB3 H 1.9390 0.01 2 75 8 8 GLN HE21 H 7.9390 0.01 2 76 8 8 GLN HE22 H 6.6880 0.01 2 77 8 8 GLN HG2 H 2.4070 0.01 2 78 8 8 GLN HG3 H 2.1630 0.01 2 79 8 8 GLN C C 177.3620 0.05 1 80 8 8 GLN CA C 60.3370 0.05 1 81 8 8 GLN CB C 28.2900 0.05 1 82 8 8 GLN CD C 179.2960 0.05 1 83 8 8 GLN CG C 32.8810 0.05 1 84 8 8 GLN N N 121.7840 0.05 1 85 8 8 GLN NE2 N 112.0230 0.05 1 86 9 9 GLY H H 9.0340 0.01 1 87 9 9 GLY HA2 H 3.8910 0.01 2 88 9 9 GLY C C 177.2730 0.05 1 89 9 9 GLY CA C 47.1260 0.05 1 90 9 9 GLY N N 105.2620 0.05 1 91 10 10 THR H H 7.2540 0.01 1 92 10 10 THR HA H 4.0100 0.01 1 93 10 10 THR HB H 4.1770 0.01 1 94 10 10 THR HG2 H 1.1540 0.01 1 95 10 10 THR C C 175.4760 0.05 1 96 10 10 THR CA C 65.9390 0.05 1 97 10 10 THR CB C 68.2520 0.05 1 98 10 10 THR CG2 C 22.7030 0.05 1 99 10 10 THR N N 118.9930 0.05 1 100 11 11 ALA H H 9.1520 0.01 1 101 11 11 ALA HA H 3.7590 0.01 1 102 11 11 ALA HB H 1.4910 0.01 1 103 11 11 ALA C C 178.8780 0.05 1 104 11 11 ALA CA C 55.7560 0.05 1 105 11 11 ALA CB C 19.8200 0.05 1 106 11 11 ALA N N 126.0260 0.05 1 107 12 12 GLU H H 8.4420 0.01 1 108 12 12 GLU HA H 3.7480 0.01 1 109 12 12 GLU HB2 H 2.1820 0.01 2 110 12 12 GLU HB3 H 2.0580 0.01 2 111 12 12 GLU HG2 H 2.5850 0.01 2 112 12 12 GLU HG3 H 2.2880 0.01 2 113 12 12 GLU C C 179.3090 0.05 1 114 12 12 GLU CA C 59.8990 0.05 1 115 12 12 GLU CB C 29.7130 0.05 1 116 12 12 GLU CG C 36.9390 0.05 1 117 12 12 GLU N N 115.8310 0.05 1 118 13 13 LYS H H 7.2530 0.01 1 119 13 13 LYS HA H 4.1470 0.01 1 120 13 13 LYS HB2 H 2.0850 0.01 2 121 13 13 LYS HB3 H 1.9620 0.01 2 122 13 13 LYS HE2 H 2.9770 0.01 2 123 13 13 LYS HG2 H 1.6880 0.01 2 124 13 13 LYS HG3 H 1.5030 0.01 2 125 13 13 LYS C C 178.8420 0.05 1 126 13 13 LYS CA C 59.1980 0.05 1 127 13 13 LYS CB C 32.6780 0.05 1 128 13 13 LYS CE C 41.9530 0.05 1 129 13 13 LYS CG C 25.4130 0.05 1 130 13 13 LYS N N 119.7080 0.05 1 131 14 14 VAL H H 8.6490 0.01 1 132 14 14 VAL HA H 3.3680 0.01 1 133 14 14 VAL HB H 2.2500 0.01 1 134 14 14 VAL HG1 H 0.9580 0.01 2 135 14 14 VAL HG2 H 0.8620 0.01 2 136 14 14 VAL C C 177.8060 0.05 1 137 14 14 VAL CA C 67.4480 0.05 1 138 14 14 VAL CB C 31.4230 0.05 1 139 14 14 VAL CG1 C 24.0450 0.05 2 140 14 14 VAL CG2 C 22.8010 0.05 2 141 14 14 VAL N N 119.0120 0.05 1 142 15 15 VAL H H 8.1720 0.01 1 143 15 15 VAL HA H 3.4180 0.01 1 144 15 15 VAL HB H 2.0650 0.01 1 145 15 15 VAL HG1 H 0.9540 0.01 2 146 15 15 VAL HG2 H 0.9440 0.01 2 147 15 15 VAL C C 177.3250 0.05 1 148 15 15 VAL CA C 67.6320 0.05 1 149 15 15 VAL CB C 31.1680 0.05 1 150 15 15 VAL CG1 C 21.9630 0.05 2 151 15 15 VAL CG2 C 24.1900 0.05 2 152 15 15 VAL N N 117.2260 0.05 1 153 16 16 SER H H 7.8040 0.01 1 154 16 16 SER HA H 4.2320 0.01 1 155 16 16 SER HB2 H 4.0640 0.01 2 156 16 16 SER HB3 H 4.0400 0.01 2 157 16 16 SER C C 177.5630 0.05 1 158 16 16 SER CA C 61.9880 0.05 1 159 16 16 SER CB C 62.7810 0.05 1 160 16 16 SER N N 115.3580 0.05 1 161 17 17 LEU H H 8.0890 0.01 1 162 17 17 LEU HA H 4.2340 0.01 1 163 17 17 LEU HB2 H 2.0230 0.01 2 164 17 17 LEU HB3 H 1.4340 0.01 2 165 17 17 LEU HD1 H 0.8940 0.01 2 166 17 17 LEU HD2 H 0.8740 0.01 2 167 17 17 LEU HG H 2.0560 0.01 1 168 17 17 LEU C C 179.3820 0.05 1 169 17 17 LEU CA C 57.9080 0.05 1 170 17 17 LEU CB C 41.4590 0.05 1 171 17 17 LEU CD1 C 26.5620 0.05 2 172 17 17 LEU CD2 C 21.6700 0.05 2 173 17 17 LEU CG C 26.9660 0.05 1 174 17 17 LEU N N 121.9950 0.05 1 175 18 18 ILE H H 8.6900 0.01 1 176 18 18 ILE HA H 3.7990 0.01 1 177 18 18 ILE HB H 1.8120 0.01 1 178 18 18 ILE HD1 H 0.5590 0.01 1 179 18 18 ILE HG12 H 2.0520 0.01 2 180 18 18 ILE HG13 H 0.9000 0.01 2 181 18 18 ILE HG2 H 0.7510 0.01 1 182 18 18 ILE C C 181.5450 0.05 1 183 18 18 ILE CA C 65.8490 0.05 1 184 18 18 ILE CB C 37.8440 0.05 1 185 18 18 ILE CD1 C 14.7400 0.05 1 186 18 18 ILE CG1 C 29.4780 0.05 1 187 18 18 ILE CG2 C 17.2500 0.05 1 188 18 18 ILE N N 121.2730 0.05 1 189 19 19 ASN H H 8.6630 0.01 1 190 19 19 ASN HA H 4.5480 0.01 1 191 19 19 ASN HB2 H 2.9030 0.01 2 192 19 19 ASN HB3 H 2.8190 0.01 2 193 19 19 ASN HD21 H 7.7730 0.01 2 194 19 19 ASN HD22 H 6.2360 0.01 2 195 19 19 ASN C C 176.1650 0.05 1 196 19 19 ASN CA C 55.3650 0.05 1 197 19 19 ASN CB C 38.1960 0.05 1 198 19 19 ASN CG C 175.0640 0.05 1 199 19 19 ASN N N 120.6620 0.05 1 200 19 19 ASN ND2 N 110.2610 0.05 1 201 20 20 ALA H H 7.5640 0.01 1 202 20 20 ALA HA H 4.4110 0.01 1 203 20 20 ALA HB H 1.5910 0.01 1 204 20 20 ALA C C 175.8600 0.05 1 205 20 20 ALA CA C 52.4780 0.05 1 206 20 20 ALA CB C 18.6680 0.05 1 207 20 20 ALA N N 120.1050 0.05 1 208 21 21 GLY H H 7.9590 0.01 1 209 21 21 GLY HA2 H 4.3100 0.01 2 210 21 21 GLY HA3 H 3.8040 0.01 2 211 21 21 GLY C C 175.0140 0.05 1 212 21 21 GLY CA C 45.2860 0.05 1 213 21 21 GLY N N 105.5890 0.05 1 214 22 22 LEU H H 7.5290 0.01 1 215 22 22 LEU HA H 4.4620 0.01 1 216 22 22 LEU HB2 H 1.7040 0.01 2 217 22 22 LEU HB3 H 1.4790 0.01 2 218 22 22 LEU HD1 H 0.9380 0.01 2 219 22 22 LEU HD2 H 0.8820 0.01 2 220 22 22 LEU HG H 1.8090 0.01 1 221 22 22 LEU C C 177.2710 0.05 1 222 22 22 LEU CA C 56.3880 0.05 1 223 22 22 LEU CB C 42.4420 0.05 1 224 22 22 LEU CD1 C 25.4410 0.05 2 225 22 22 LEU CD2 C 25.0360 0.05 2 226 22 22 LEU CG C 29.8480 0.05 1 227 22 22 LEU N N 121.6080 0.05 1 228 23 23 THR H H 7.9760 0.01 1 229 23 23 THR HA H 4.3350 0.01 1 230 23 23 THR HB H 4.5280 0.01 1 231 23 23 THR HG2 H 1.3730 0.01 1 232 23 23 THR C C 175.9780 0.05 1 233 23 23 THR CA C 60.1850 0.05 1 234 23 23 THR CB C 71.1420 0.05 1 235 23 23 THR CG2 C 22.0910 0.05 1 236 23 23 THR N N 108.7560 0.05 1 237 24 24 VAL H H 8.2010 0.01 1 238 24 24 VAL HA H 3.3370 0.01 1 239 24 24 VAL HB H 0.9970 0.01 1 240 24 24 VAL HG1 H 0.7690 0.01 2 241 24 24 VAL HG2 H 0.6120 0.01 2 242 24 24 VAL C C 176.7720 0.05 1 243 24 24 VAL CA C 66.1720 0.05 1 244 24 24 VAL CB C 30.7520 0.05 1 245 24 24 VAL CG1 C 20.0030 0.05 2 246 24 24 VAL CG2 C 22.6670 0.05 2 247 24 24 VAL N N 119.8970 0.05 1 248 25 25 GLY H H 8.3280 0.01 1 249 25 25 GLY HA2 H 3.8300 0.01 2 250 25 25 GLY HA3 H 3.7220 0.01 2 251 25 25 GLY C C 177.3520 0.05 1 252 25 25 GLY CA C 46.8240 0.05 1 253 25 25 GLY N N 106.8360 0.05 1 254 26 26 SER H H 7.6260 0.01 1 255 26 26 SER HA H 4.2860 0.01 1 256 26 26 SER HB2 H 3.9990 0.01 2 257 26 26 SER HB3 H 3.8920 0.01 2 258 26 26 SER C C 176.1600 0.05 1 259 26 26 SER CA C 61.8290 0.05 1 260 26 26 SER CB C 63.0220 0.05 1 261 26 26 SER N N 118.3670 0.05 1 262 27 27 ILE H H 8.0720 0.01 1 263 27 27 ILE HA H 3.4940 0.01 1 264 27 27 ILE HB H 1.9540 0.01 1 265 27 27 ILE HD1 H 0.7900 0.01 1 266 27 27 ILE HG12 H 1.9140 0.01 2 267 27 27 ILE HG13 H 0.8730 0.01 2 268 27 27 ILE HG2 H 0.8940 0.01 1 269 27 27 ILE C C 177.3640 0.05 1 270 27 27 ILE CA C 66.3330 0.05 1 271 27 27 ILE CB C 38.0650 0.05 1 272 27 27 ILE CD1 C 14.7410 0.05 1 273 27 27 ILE CG1 C 30.1530 0.05 1 274 27 27 ILE CG2 C 17.7540 0.05 1 275 27 27 ILE N N 122.6630 0.05 1 276 28 28 ILE H H 8.3170 0.01 1 277 28 28 ILE HA H 3.7900 0.01 1 278 28 28 ILE HB H 1.7940 0.01 1 279 28 28 ILE HD1 H 0.8170 0.01 1 280 28 28 ILE HG12 H 1.7070 0.01 2 281 28 28 ILE HG13 H 1.1200 0.01 2 282 28 28 ILE HG2 H 0.8470 0.01 1 283 28 28 ILE C C 179.2780 0.05 1 284 28 28 ILE CA C 65.1070 0.05 1 285 28 28 ILE CB C 38.1850 0.05 1 286 28 28 ILE CD1 C 14.3830 0.05 1 287 28 28 ILE CG1 C 28.9690 0.05 1 288 28 28 ILE CG2 C 17.0400 0.05 1 289 28 28 ILE N N 119.7220 0.05 1 290 29 29 SER H H 7.7030 0.01 1 291 29 29 SER HA H 4.1850 0.01 1 292 29 29 SER HB2 H 3.9870 0.01 2 293 29 29 SER C C 176.1980 0.05 1 294 29 29 SER CA C 61.5880 0.05 1 295 29 29 SER CB C 63.0210 0.05 1 296 29 29 SER N N 114.9670 0.05 1 297 30 30 ILE H H 7.7980 0.01 1 298 30 30 ILE HA H 3.8840 0.01 1 299 30 30 ILE HB H 1.7700 0.01 1 300 30 30 ILE HD1 H 0.7940 0.01 1 301 30 30 ILE HG12 H 1.7400 0.01 2 302 30 30 ILE HG13 H 1.0750 0.01 2 303 30 30 ILE HG2 H 0.8560 0.01 1 304 30 30 ILE C C 177.7210 0.05 1 305 30 30 ILE CA C 64.2310 0.05 1 306 30 30 ILE CB C 39.3820 0.05 1 307 30 30 ILE CD1 C 14.2690 0.05 1 308 30 30 ILE CG1 C 29.2380 0.05 1 309 30 30 ILE CG2 C 17.1390 0.05 1 310 30 30 ILE N N 120.5170 0.05 1 311 31 31 LEU H H 8.2790 0.01 1 312 31 31 LEU HA H 4.3620 0.01 1 313 31 31 LEU HB2 H 1.8490 0.01 2 314 31 31 LEU HB3 H 1.4510 0.01 2 315 31 31 LEU HD1 H 0.8740 0.01 2 316 31 31 LEU HD2 H 0.8050 0.01 2 317 31 31 LEU HG H 1.7340 0.01 1 318 31 31 LEU C C 178.4750 0.05 1 319 31 31 LEU CA C 55.5870 0.05 1 320 31 31 LEU CB C 39.6990 0.05 1 321 31 31 LEU CD1 C 22.8760 0.05 2 322 31 31 LEU CD2 C 27.3370 0.05 2 323 31 31 LEU CG C 27.1300 0.05 1 324 31 31 LEU N N 117.9410 0.05 1 325 32 32 GLY H H 8.2190 0.01 1 326 32 32 GLY HA2 H 4.1230 0.01 2 327 32 32 GLY HA3 H 3.8780 0.01 2 328 32 32 GLY C C 175.5120 0.05 1 329 32 32 GLY CA C 45.6040 0.05 1 330 32 32 GLY N N 107.5910 0.05 1 331 33 33 GLY H H 8.6670 0.01 1 332 33 33 GLY HA2 H 4.0620 0.01 2 333 33 33 GLY HA3 H 3.8790 0.01 2 334 33 33 GLY C C 175.5100 0.05 1 335 33 33 GLY CA C 46.6030 0.05 1 336 33 33 GLY N N 109.7000 0.05 1 337 34 34 VAL H H 8.0490 0.01 1 338 34 34 VAL HA H 4.3090 0.01 1 339 34 34 VAL HB H 2.3810 0.01 1 340 34 34 VAL HG1 H 1.0640 0.01 2 341 34 34 VAL HG2 H 1.0160 0.01 2 342 34 34 VAL C C 176.7260 0.05 1 343 34 34 VAL CA C 62.7800 0.05 1 344 34 34 VAL CB C 32.0220 0.05 1 345 34 34 VAL CG1 C 21.3880 0.05 2 346 34 34 VAL CG2 C 20.2320 0.05 2 347 34 34 VAL N N 117.7370 0.05 1 348 35 35 THR H H 8.1410 0.01 1 349 35 35 THR HA H 4.2390 0.01 1 350 35 35 THR HB H 4.3550 0.01 1 351 35 35 THR HG2 H 1.1510 0.01 1 352 35 35 THR C C 174.9050 0.05 1 353 35 35 THR CA C 62.5710 0.05 1 354 35 35 THR CB C 69.2470 0.05 1 355 35 35 THR CG2 C 22.8360 0.05 1 356 35 35 THR N N 111.8840 0.05 1 357 36 36 VAL H H 7.5600 0.01 1 358 36 36 VAL HA H 3.9400 0.01 1 359 36 36 VAL HB H 2.1640 0.01 1 360 36 36 VAL HG1 H 1.0330 0.01 2 361 36 36 VAL HG2 H 1.0030 0.01 2 362 36 36 VAL C C 177.0030 0.05 1 363 36 36 VAL CA C 64.4400 0.05 1 364 36 36 VAL CB C 31.9260 0.05 1 365 36 36 VAL CG1 C 20.9440 0.05 2 366 36 36 VAL CG2 C 20.9020 0.05 2 367 36 36 VAL N N 120.0630 0.05 1 368 37 37 GLY H H 8.4270 0.01 1 369 37 37 GLY HA2 H 4.1430 0.01 2 370 37 37 GLY HA3 H 4.0770 0.01 2 371 37 37 GLY C C 176.0840 0.05 1 372 37 37 GLY CA C 45.5930 0.05 1 373 37 37 GLY N N 110.5700 0.05 1 374 38 38 LEU H H 8.1570 0.01 1 375 38 38 LEU HA H 4.0940 0.01 1 376 38 38 LEU HB2 H 1.6300 0.01 2 377 38 38 LEU HD1 H 0.9250 0.01 2 378 38 38 LEU HD2 H 0.9060 0.01 2 379 38 38 LEU HG H 1.7580 0.01 1 380 38 38 LEU C C 177.9480 0.05 1 381 38 38 LEU CA C 56.4720 0.05 1 382 38 38 LEU CB C 42.6440 0.05 1 383 38 38 LEU CD1 C 24.7740 0.05 2 384 38 38 LEU CD2 C 25.5690 0.05 2 385 38 38 LEU CG C 27.2230 0.05 1 386 38 38 LEU N N 121.0950 0.05 1 387 39 39 SER H H 8.4170 0.01 1 388 39 39 SER HA H 3.9210 0.01 1 389 39 39 SER HB2 H 3.9590 0.01 2 390 39 39 SER HB3 H 3.8640 0.01 2 391 39 39 SER C C 176.7420 0.05 1 392 39 39 SER CA C 62.2500 0.05 1 393 39 39 SER CB C 62.2280 0.05 1 394 39 39 SER N N 113.1220 0.05 1 395 40 40 GLY H H 8.1690 0.01 1 396 40 40 GLY HA2 H 4.1080 0.01 2 397 40 40 GLY HA3 H 3.9900 0.01 2 398 40 40 GLY C C 175.2250 0.05 1 399 40 40 GLY CA C 46.3540 0.05 1 400 40 40 GLY N N 107.8560 0.05 1 401 41 41 VAL H H 7.3210 0.01 1 402 41 41 VAL HA H 4.4820 0.01 1 403 41 41 VAL HB H 1.7750 0.01 1 404 41 41 VAL HG1 H 0.6100 0.01 2 405 41 41 VAL HG2 H 0.4050 0.01 2 406 41 41 VAL C C 176.1120 0.05 1 407 41 41 VAL CA C 61.4900 0.05 1 408 41 41 VAL CB C 33.2110 0.05 1 409 41 41 VAL CG1 C 20.4180 0.05 2 410 41 41 VAL CG2 C 20.2720 0.05 2 411 41 41 VAL N N 114.9220 0.05 1 412 42 42 PHE H H 7.8320 0.01 1 413 42 42 PHE HA H 3.8900 0.01 1 414 42 42 PHE HB2 H 3.2220 0.01 2 415 42 42 PHE HB3 H 3.1440 0.01 2 416 42 42 PHE HD1 H 7.0400 0.01 3 417 42 42 PHE HE1 H 7.2440 0.01 3 418 42 42 PHE HZ H 7.3500 0.01 1 419 42 42 PHE C C 176.6560 0.05 1 420 42 42 PHE CA C 62.3840 0.05 1 421 42 42 PHE CB C 39.6770 0.05 1 422 42 42 PHE CD1 C 131.3460 0.05 2 423 42 42 PHE CE1 C 131.4760 0.05 2 424 42 42 PHE CZ C 129.8020 0.05 1 425 42 42 PHE N N 122.7260 0.05 1 426 43 43 THR H H 8.6060 0.01 1 427 43 43 THR HA H 3.7710 0.01 1 428 43 43 THR HB H 4.2420 0.01 1 429 43 43 THR HG2 H 1.3410 0.01 1 430 43 43 THR C C 176.7550 0.05 1 431 43 43 THR CA C 66.7870 0.05 1 432 43 43 THR CB C 68.3020 0.05 1 433 43 43 THR CG2 C 22.1700 0.05 1 434 43 43 THR N N 113.6130 0.05 1 435 44 44 ALA H H 7.8600 0.01 1 436 44 44 ALA HA H 4.2030 0.01 1 437 44 44 ALA HB H 1.5120 0.01 1 438 44 44 ALA C C 181.0440 0.05 1 439 44 44 ALA CA C 54.8960 0.05 1 440 44 44 ALA CB C 17.9850 0.05 1 441 44 44 ALA N N 125.4060 0.05 1 442 45 45 VAL H H 8.3910 0.01 1 443 45 45 VAL HA H 3.5650 0.01 1 444 45 45 VAL HB H 2.0460 0.01 1 445 45 45 VAL HG1 H 1.0170 0.01 2 446 45 45 VAL HG2 H 0.8360 0.01 2 447 45 45 VAL C C 177.0790 0.05 1 448 45 45 VAL CA C 66.5230 0.05 1 449 45 45 VAL CB C 31.3230 0.05 1 450 45 45 VAL CG1 C 24.0370 0.05 2 451 45 45 VAL CG2 C 22.4210 0.05 2 452 45 45 VAL N N 120.4670 0.05 1 453 46 46 LYS H H 8.2700 0.01 1 454 46 46 LYS HA H 3.6990 0.01 1 455 46 46 LYS HB2 H 1.7870 0.01 2 456 46 46 LYS HB3 H 1.4230 0.01 2 457 46 46 LYS HD2 H 1.5480 0.01 2 458 46 46 LYS HE2 H 2.9190 0.01 2 459 46 46 LYS HG2 H 1.2160 0.01 2 460 46 46 LYS C C 179.1710 0.05 1 461 46 46 LYS CA C 60.6060 0.05 1 462 46 46 LYS CB C 32.0570 0.05 1 463 46 46 LYS CD C 29.6470 0.05 1 464 46 46 LYS CE C 41.7800 0.05 1 465 46 46 LYS CG C 25.6050 0.05 1 466 46 46 LYS N N 120.4610 0.05 1 467 47 47 ALA H H 7.8540 0.01 1 468 47 47 ALA HA H 4.1920 0.01 1 469 47 47 ALA HB H 1.4710 0.01 1 470 47 47 ALA C C 179.5650 0.05 1 471 47 47 ALA CA C 54.7820 0.05 1 472 47 47 ALA CB C 18.0040 0.05 1 473 47 47 ALA N N 120.7990 0.05 1 474 48 48 ALA H H 7.9310 0.01 1 475 48 48 ALA HA H 4.2320 0.01 1 476 48 48 ALA HB H 1.4280 0.01 1 477 48 48 ALA C C 180.1970 0.05 1 478 48 48 ALA CA C 55.0280 0.05 1 479 48 48 ALA CB C 17.9680 0.05 1 480 48 48 ALA N N 120.5850 0.05 1 481 49 49 ILE H H 8.2700 0.01 1 482 49 49 ILE HA H 3.1900 0.01 1 483 49 49 ILE HB H 1.8350 0.01 1 484 49 49 ILE HD1 H 0.8550 0.01 1 485 49 49 ILE HG12 H 1.9580 0.01 2 486 49 49 ILE HG13 H 0.5900 0.01 2 487 49 49 ILE HG2 H 0.8790 0.01 1 488 49 49 ILE C C 177.7620 0.05 1 489 49 49 ILE CA C 66.3960 0.05 1 490 49 49 ILE CB C 38.6980 0.05 1 491 49 49 ILE CD1 C 15.6250 0.05 1 492 49 49 ILE CG1 C 29.8320 0.05 1 493 49 49 ILE CG2 C 17.3200 0.05 1 494 49 49 ILE N N 118.5350 0.05 1 495 50 50 ALA H H 7.1980 0.01 1 496 50 50 ALA HA H 4.1540 0.01 1 497 50 50 ALA HB H 1.5170 0.01 1 498 50 50 ALA C C 179.3230 0.05 1 499 50 50 ALA CA C 54.6840 0.05 1 500 50 50 ALA CB C 18.8770 0.05 1 501 50 50 ALA N N 118.8530 0.05 1 502 51 51 LYS H H 8.0470 0.01 1 503 51 51 LYS HA H 4.3720 0.01 1 504 51 51 LYS HB2 H 1.8800 0.01 2 505 51 51 LYS HD2 H 1.6760 0.01 2 506 51 51 LYS HE2 H 2.9820 0.01 2 507 51 51 LYS HG2 H 1.5570 0.01 2 508 51 51 LYS HG3 H 1.4680 0.01 2 509 51 51 LYS C C 177.6940 0.05 1 510 51 51 LYS CA C 57.6780 0.05 1 511 51 51 LYS CB C 34.2790 0.05 1 512 51 51 LYS CD C 28.8350 0.05 1 513 51 51 LYS CE C 42.0100 0.05 1 514 51 51 LYS CG C 25.3960 0.05 1 515 51 51 LYS N N 114.6060 0.05 1 516 52 52 GLN H H 8.7070 0.01 1 517 52 52 GLN HA H 4.5920 0.01 1 518 52 52 GLN HB2 H 2.2190 0.01 2 519 52 52 GLN HB3 H 2.0670 0.01 2 520 52 52 GLN HE21 H 7.5680 0.01 2 521 52 52 GLN HE22 H 6.7820 0.01 2 522 52 52 GLN HG2 H 2.3640 0.01 2 523 52 52 GLN HG3 H 2.2500 0.01 2 524 52 52 GLN C C 176.7920 0.05 1 525 52 52 GLN CA C 56.4540 0.05 1 526 52 52 GLN CB C 31.7920 0.05 1 527 52 52 GLN CD C 179.8140 0.05 1 528 52 52 GLN CG C 34.7400 0.05 1 529 52 52 GLN N N 115.9420 0.05 1 530 52 52 GLN NE2 N 111.0730 0.05 1 531 53 53 GLY H H 8.0450 0.01 1 532 53 53 GLY HA2 H 4.5680 0.01 2 533 53 53 GLY HA3 H 4.0660 0.01 2 534 53 53 GLY C C 173.7410 0.05 1 535 53 53 GLY CA C 44.5530 0.05 1 536 53 53 GLY N N 110.3130 0.05 1 537 54 54 ILE H H 8.2810 0.01 1 538 54 54 ILE HA H 3.5830 0.01 1 539 54 54 ILE HB H 1.8620 0.01 1 540 54 54 ILE HD1 H 0.8500 0.01 1 541 54 54 ILE HG12 H 1.6520 0.01 2 542 54 54 ILE HG13 H 1.1890 0.01 2 543 54 54 ILE HG2 H 0.9430 0.01 1 544 54 54 ILE C C 177.3130 0.05 1 545 54 54 ILE CA C 65.2530 0.05 1 546 54 54 ILE CB C 38.4890 0.05 1 547 54 54 ILE CD1 C 12.9400 0.05 1 548 54 54 ILE CG1 C 28.8810 0.05 1 549 54 54 ILE CG2 C 17.5610 0.05 1 550 54 54 ILE N N 117.5790 0.05 1 551 55 55 LYS H H 8.3340 0.01 1 552 55 55 LYS HA H 3.9550 0.01 1 553 55 55 LYS HB2 H 1.8650 0.01 2 554 55 55 LYS HB3 H 1.7940 0.01 2 555 55 55 LYS HD2 H 1.6940 0.01 2 556 55 55 LYS HE2 H 2.9690 0.01 2 557 55 55 LYS HG2 H 1.5720 0.01 2 558 55 55 LYS HG3 H 1.3960 0.01 2 559 55 55 LYS C C 180.0260 0.05 1 560 55 55 LYS CA C 60.3430 0.05 1 561 55 55 LYS CB C 31.6930 0.05 1 562 55 55 LYS CD C 29.2840 0.05 1 563 55 55 LYS CE C 41.9270 0.05 1 564 55 55 LYS CG C 25.6090 0.05 1 565 55 55 LYS N N 119.0390 0.05 1 566 56 56 LYS H H 7.9870 0.01 1 567 56 56 LYS HA H 4.1300 0.01 1 568 56 56 LYS HB2 H 1.6850 0.01 2 569 56 56 LYS HD2 H 1.7730 0.01 2 570 56 56 LYS HD3 H 1.6850 0.01 2 571 56 56 LYS HE2 H 2.9380 0.01 2 572 56 56 LYS HG2 H 1.4370 0.01 2 573 56 56 LYS C C 178.6120 0.05 1 574 56 56 LYS CA C 57.7150 0.05 1 575 56 56 LYS CB C 31.7140 0.05 1 576 56 56 LYS CD C 28.1730 0.05 1 577 56 56 LYS CE C 42.1450 0.05 1 578 56 56 LYS CG C 25.2230 0.05 1 579 56 56 LYS N N 119.1130 0.05 1 580 57 57 ALA H H 7.7350 0.01 1 581 57 57 ALA HA H 3.9110 0.01 1 582 57 57 ALA HB H 1.4550 0.01 1 583 57 57 ALA C C 178.7130 0.05 1 584 57 57 ALA CA C 55.5680 0.05 1 585 57 57 ALA CB C 19.9220 0.05 1 586 57 57 ALA N N 122.3570 0.05 1 587 58 58 ILE H H 8.2570 0.01 1 588 58 58 ILE HA H 3.4520 0.01 1 589 58 58 ILE HB H 1.9790 0.01 1 590 58 58 ILE HD1 H 0.9230 0.01 1 591 58 58 ILE HG12 H 1.9810 0.01 2 592 58 58 ILE HG13 H 0.7120 0.01 2 593 58 58 ILE HG2 H 0.8890 0.01 1 594 58 58 ILE C C 177.6880 0.05 1 595 58 58 ILE CA C 66.1570 0.05 1 596 58 58 ILE CB C 38.3060 0.05 1 597 58 58 ILE CD1 C 14.7200 0.05 1 598 58 58 ILE CG1 C 30.6670 0.05 1 599 58 58 ILE CG2 C 17.3650 0.05 1 600 58 58 ILE N N 117.2790 0.05 1 601 59 59 GLN H H 7.7520 0.01 1 602 59 59 GLN HA H 3.9160 0.01 1 603 59 59 GLN HB2 H 2.2390 0.01 2 604 59 59 GLN HB3 H 2.1530 0.01 2 605 59 59 GLN HE21 H 7.4660 0.01 2 606 59 59 GLN HE22 H 6.8530 0.01 2 607 59 59 GLN HG2 H 2.5790 0.01 2 608 59 59 GLN HG3 H 2.4130 0.01 2 609 59 59 GLN C C 178.9760 0.05 1 610 59 59 GLN CA C 59.1120 0.05 1 611 59 59 GLN CB C 28.1890 0.05 1 612 59 59 GLN CD C 180.0890 0.05 1 613 59 59 GLN CG C 34.0740 0.05 1 614 59 59 GLN N N 117.5330 0.05 1 615 59 59 GLN NE2 N 111.2710 0.05 1 616 60 60 LEU H H 8.0360 0.01 1 617 60 60 LEU HA H 4.0600 0.01 1 618 60 60 LEU HB2 H 1.8180 0.01 2 619 60 60 LEU HB3 H 1.7140 0.01 2 620 60 60 LEU HD1 H 0.8250 0.01 2 621 60 60 LEU HD2 H 0.8040 0.01 2 622 60 60 LEU HG H 1.6590 0.01 1 623 60 60 LEU C C 178.9810 0.05 1 624 60 60 LEU CA C 58.1880 0.05 1 625 60 60 LEU CB C 42.3240 0.05 1 626 60 60 LEU CD1 C 25.2390 0.05 2 627 60 60 LEU CD2 C 24.4340 0.05 2 628 60 60 LEU CG C 27.0160 0.05 1 629 60 60 LEU N N 121.5730 0.05 1 stop_ save_