data_30192 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of SinI, antagonist to the master biofilm-regulator SinR in Bacillus subtilis ; _BMRB_accession_number 30192 _BMRB_flat_file_name bmr30192.str _Entry_type original _Submission_date 2016-10-13 _Accession_date 2016-10-13 _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 Draughn G. L. . 2 Bobay B. G . 3 Stowe S. D. . 4 Thompson R. J. . 5 Cavanagh J. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 340 "13C chemical shifts" 252 "15N chemical shifts" 51 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-10-19 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 30193 'Solution Structure of the N-terminal DNA-binding domain of the master biofilm-regulator SinR from Bacillus subtilis' 30194 'Solution Structure of the C-terminal multimerization domain of the master biofilm-regulator SinR from Bacillus subtilis' stop_ _Original_release_date 2016-11-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of SinI, antagonist to the master biofilm-regulator SinR in Bacillus subtilis ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Draughn G. L. . 2 Bobay B. G. . 3 Stowe S. D. . 4 Thompson R. J. . 5 Cavanagh J. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Protein SinI' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, chain 1' $entity_1 'entity_1, chain 2' $entity_1 stop_ _System_molecular_weight . _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 'Protein SinI' _Molecular_mass 7184.149 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 63 _Mol_residue_sequence ; GSHMASMKNAKQEHFELDQE WVELMVEAKEANISPEEIRK YLLLNKKSAHPGPAARSHTV NPF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 HIS 4 4 MET 5 5 ALA 6 6 SER 7 7 MET 8 8 LYS 9 9 ASN 10 10 ALA 11 11 LYS 12 12 GLN 13 13 GLU 14 14 HIS 15 15 PHE 16 16 GLU 17 17 LEU 18 18 ASP 19 19 GLN 20 20 GLU 21 21 TRP 22 22 VAL 23 23 GLU 24 24 LEU 25 25 MET 26 26 VAL 27 27 GLU 28 28 ALA 29 29 LYS 30 30 GLU 31 31 ALA 32 32 ASN 33 33 ILE 34 34 SER 35 35 PRO 36 36 GLU 37 37 GLU 38 38 ILE 39 39 ARG 40 40 LYS 41 41 TYR 42 42 LEU 43 43 LEU 44 44 LEU 45 45 ASN 46 46 LYS 47 47 LYS 48 48 SER 49 49 ALA 50 50 HIS 51 51 PRO 52 52 GLY 53 53 PRO 54 54 ALA 55 55 ALA 56 56 ARG 57 57 SER 58 58 HIS 59 59 THR 60 60 VAL 61 61 ASN 62 62 PRO 63 63 PHE 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 _Strain _Gene_mnemonic $entity_1 firmicutes 224308 Bacteria . Bacillus subtilis 168 'sinI, BSU24600' 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 BL21(DE3) . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-15N] SinI, 20 mM MES, 200 mM sodium chloride, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling MES 20 mM 'natural abundance' NaCl 200 mM 'natural abundance' $entity_1 1 mM [U-15N] H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-13C; U-15N] SinI, 20 mM MES, 200 mM NaCl, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling MES 20 mM 'natural abundance' NaCl 200 mM 'natural abundance' $entity_1 1 mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-13C; U-15N] SinI, 20 mM MES, 200 mM NaCl, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling MES 20 mM 'natural abundance' NaCl 200 mM 'natural abundance' $entity_1 1 mM '[U-13C; U-15N]' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name AMBER _Version 14 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _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_software_4 _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_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_2 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCOCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCOCA' _Sample_label $sample_2 save_ save_3D_HNCACO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 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' 200 . mM pH 6 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCA' '3D HNCACB' '3D HNCO' '3D HNCOCA' '3D HNCACO' '3D 1H-15N TOCSY' '3D C(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_1, chain 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 3 3 HIS HA H 4.6600 0.04 1 2 3 3 HIS HB2 H 3.0680 0.04 1 3 3 3 HIS HB3 H 3.1200 0.04 1 4 3 3 HIS C C 175.3300 0.5 1 5 3 3 HIS CA C 55.8240 0.5 1 6 3 3 HIS CB C 29.3020 0.5 1 7 4 4 MET H H 8.3370 0.04 1 8 4 4 MET HA H 4.4180 0.04 1 9 4 4 MET HB2 H 1.9490 0.04 1 10 4 4 MET HB3 H 2.0400 0.04 1 11 4 4 MET HG2 H 2.5290 0.04 1 12 4 4 MET HG3 H 2.4660 0.04 1 13 4 4 MET C C 176.4960 0.5 1 14 4 4 MET CA C 55.1600 0.5 1 15 4 4 MET CB C 32.6810 0.5 1 16 4 4 MET CG C 31.4950 0.5 1 17 4 4 MET N N 121.6600 0.5 1 18 5 5 ALA H H 8.3690 0.04 1 19 5 5 ALA HA H 4.2510 0.04 1 20 5 5 ALA HB H 1.3870 0.04 1 21 5 5 ALA C C 178.2160 0.5 1 22 5 5 ALA CA C 52.7110 0.5 1 23 5 5 ALA CB C 19.0680 0.5 1 24 5 5 ALA N N 125.1380 0.5 1 25 6 6 SER H H 8.1910 0.04 1 26 6 6 SER HA H 4.3750 0.04 1 27 6 6 SER HB2 H 3.8070 0.04 2 28 6 6 SER HB3 H 3.8070 0.04 2 29 6 6 SER C C 175.2080 0.5 1 30 6 6 SER CA C 58.2070 0.5 1 31 6 6 SER CB C 63.5310 0.5 1 32 6 6 SER N N 114.2180 0.5 1 33 7 7 MET H H 8.2760 0.04 1 34 7 7 MET HA H 4.4800 0.04 1 35 7 7 MET HB2 H 1.9890 0.04 1 36 7 7 MET HB3 H 2.1030 0.04 1 37 7 7 MET HG2 H 2.5800 0.04 1 38 7 7 MET HG3 H 2.5000 0.04 1 39 7 7 MET C C 176.7670 0.5 1 40 7 7 MET CA C 55.1600 0.5 1 41 7 7 MET CB C 32.4660 0.5 1 42 7 7 MET CG C 31.3270 0.5 1 43 7 7 MET N N 121.9750 0.5 1 44 8 8 LYS H H 8.2220 0.04 1 45 8 8 LYS HA H 4.2600 0.04 1 46 8 8 LYS HB2 H 1.7550 0.04 2 47 8 8 LYS HB3 H 1.7550 0.04 2 48 8 8 LYS HG2 H 1.4380 0.04 2 49 8 8 LYS HG3 H 1.4380 0.04 2 50 8 8 LYS HD2 H 1.6600 0.04 2 51 8 8 LYS HD3 H 1.6600 0.04 2 52 8 8 LYS HE2 H 2.9700 0.04 2 53 8 8 LYS HE3 H 2.9700 0.04 2 54 8 8 LYS C C 176.8520 0.5 1 55 8 8 LYS CA C 56.2440 0.5 1 56 8 8 LYS CB C 32.4100 0.5 1 57 8 8 LYS CG C 24.4210 0.5 1 58 8 8 LYS CD C 28.6060 0.5 1 59 8 8 LYS CE C 41.6190 0.5 1 60 8 8 LYS N N 121.7140 0.5 1 61 9 9 ASN H H 8.3470 0.04 1 62 9 9 ASN HA H 4.6750 0.04 1 63 9 9 ASN HB2 H 2.7980 0.04 1 64 9 9 ASN HB3 H 2.7200 0.04 1 65 9 9 ASN C C 175.3850 0.5 1 66 9 9 ASN CA C 52.9790 0.5 1 67 9 9 ASN CB C 38.6750 0.5 1 68 9 9 ASN N N 118.9650 0.5 1 69 10 10 ALA H H 8.1450 0.04 1 70 10 10 ALA HA H 4.2350 0.04 1 71 10 10 ALA HB H 1.3800 0.04 1 72 10 10 ALA C C 178.2300 0.5 1 73 10 10 ALA CA C 52.8570 0.5 1 74 10 10 ALA CB C 18.3270 0.5 1 75 10 10 ALA N N 123.8450 0.5 1 76 11 11 LYS H H 8.2020 0.04 1 77 11 11 LYS HA H 4.2600 0.04 1 78 11 11 LYS HB2 H 1.7550 0.04 2 79 11 11 LYS HB3 H 1.7550 0.04 2 80 11 11 LYS HG2 H 1.3770 0.04 2 81 11 11 LYS HG3 H 1.3770 0.04 2 82 11 11 LYS HD2 H 1.6600 0.04 2 83 11 11 LYS HD3 H 1.6600 0.04 2 84 11 11 LYS HE2 H 2.9700 0.04 2 85 11 11 LYS HE3 H 2.9700 0.04 2 86 11 11 LYS C C 177.0280 0.5 1 87 11 11 LYS CA C 56.2440 0.5 1 88 11 11 LYS CB C 32.4100 0.5 1 89 11 11 LYS CG C 24.4200 0.5 1 90 11 11 LYS CD C 28.6060 0.5 1 91 11 11 LYS CE C 41.6190 0.5 1 92 11 11 LYS N N 119.5140 0.5 1 93 12 12 GLN H H 8.2330 0.04 1 94 12 12 GLN HA H 4.2570 0.04 1 95 12 12 GLN HB2 H 1.9650 0.04 1 96 12 12 GLN HB3 H 2.0460 0.04 1 97 12 12 GLN HG2 H 2.3030 0.04 2 98 12 12 GLN HG3 H 2.3030 0.04 2 99 12 12 GLN C C 176.2550 0.5 1 100 12 12 GLN CA C 55.4310 0.5 1 101 12 12 GLN CB C 28.8900 0.5 1 102 12 12 GLN CG C 33.3580 0.5 1 103 12 12 GLN N N 120.7840 0.5 1 104 13 13 GLU H H 8.3230 0.04 1 105 13 13 GLU HA H 4.1910 0.04 1 106 13 13 GLU HB2 H 1.8000 0.04 1 107 13 13 GLU HB3 H 1.8400 0.04 1 108 13 13 GLU HG2 H 2.0900 0.04 1 109 13 13 GLU HG3 H 2.1550 0.04 1 110 13 13 GLU C C 176.4130 0.5 1 111 13 13 GLU CA C 56.2440 0.5 1 112 13 13 GLU CB C 29.9730 0.5 1 113 13 13 GLU CG C 35.7960 0.5 1 114 13 13 GLU N N 121.5980 0.5 1 115 14 14 HIS H H 8.3200 0.04 1 116 14 14 HIS HA H 4.6550 0.04 1 117 14 14 HIS HB2 H 3.0710 0.04 1 118 14 14 HIS HB3 H 3.1210 0.04 1 119 14 14 HIS C C 174.5980 0.5 1 120 14 14 HIS CA C 55.1600 0.5 1 121 14 14 HIS CB C 29.4310 0.5 1 122 14 14 HIS N N 118.6230 0.5 1 123 15 15 PHE H H 8.2100 0.04 1 124 15 15 PHE HA H 4.5800 0.04 1 125 15 15 PHE HB2 H 2.9220 0.04 1 126 15 15 PHE HB3 H 3.0410 0.04 1 127 15 15 PHE HD1 H 7.1900 0.04 3 128 15 15 PHE HD2 H 7.1900 0.04 3 129 15 15 PHE HE1 H 7.2810 0.04 3 130 15 15 PHE HE2 H 7.2810 0.04 3 131 15 15 PHE C C 175.5130 0.5 1 132 15 15 PHE CA C 57.3270 0.5 1 133 15 15 PHE CB C 39.8640 0.5 1 134 15 15 PHE CD1 C 131.3800 0.5 1 135 15 15 PHE CD2 C 131.3800 0.5 1 136 15 15 PHE CE1 C 131.0940 0.5 1 137 15 15 PHE CE2 C 131.0940 0.5 1 138 15 15 PHE N N 121.6870 0.5 1 139 16 16 GLU H H 8.3830 0.04 1 140 16 16 GLU HA H 4.3230 0.04 1 141 16 16 GLU HB2 H 1.8830 0.04 1 142 16 16 GLU HB3 H 2.0080 0.04 1 143 16 16 GLU HG2 H 2.2110 0.04 2 144 16 16 GLU HG3 H 2.2110 0.04 2 145 16 16 GLU C C 176.2390 0.5 1 146 16 16 GLU CA C 55.7020 0.5 1 147 16 16 GLU CB C 30.2440 0.5 1 148 16 16 GLU CG C 35.6600 0.5 1 149 16 16 GLU N N 121.2400 0.5 1 150 17 17 LEU H H 8.1860 0.04 1 151 17 17 LEU HA H 4.3500 0.04 1 152 17 17 LEU HB2 H 1.6250 0.04 2 153 17 17 LEU HB3 H 1.6250 0.04 2 154 17 17 LEU HG H 1.6850 0.04 1 155 17 17 LEU HD1 H 0.9470 0.04 2 156 17 17 LEU HD2 H 0.8540 0.04 2 157 17 17 LEU C C 176.6570 0.5 1 158 17 17 LEU CA C 54.6190 0.5 1 159 17 17 LEU CB C 42.8430 0.5 1 160 17 17 LEU CG C 26.9940 0.5 1 161 17 17 LEU CD1 C 25.2810 0.5 1 162 17 17 LEU CD2 C 23.8110 0.5 1 163 17 17 LEU N N 122.3300 0.5 1 164 18 18 ASP H H 7.9350 0.04 1 165 18 18 ASP HA H 4.7090 0.04 1 166 18 18 ASP HB2 H 2.9300 0.04 1 167 18 18 ASP HB3 H 3.0100 0.04 1 168 18 18 ASP C C 177.4930 0.5 1 169 18 18 ASP CA C 54.0690 0.5 1 170 18 18 ASP CB C 41.5910 0.5 1 171 18 18 ASP N N 121.3790 0.5 1 172 19 19 GLN H H 8.6660 0.04 1 173 19 19 GLN HA H 3.9600 0.04 1 174 19 19 GLN HB2 H 2.0600 0.04 1 175 19 19 GLN HB3 H 2.2090 0.04 1 176 19 19 GLN HG2 H 2.4250 0.04 2 177 19 19 GLN HG3 H 2.4250 0.04 2 178 19 19 GLN C C 178.1710 0.5 1 179 19 19 GLN CA C 59.0500 0.5 1 180 19 19 GLN CB C 27.8600 0.5 1 181 19 19 GLN CG C 32.9520 0.5 1 182 19 19 GLN N N 121.6860 0.5 1 183 20 20 GLU H H 8.7100 0.04 1 184 20 20 GLU HA H 4.0240 0.04 1 185 20 20 GLU HB2 H 1.8740 0.04 1 186 20 20 GLU HB3 H 2.0150 0.04 1 187 20 20 GLU HG2 H 2.1050 0.04 1 188 20 20 GLU HG3 H 2.2200 0.04 1 189 20 20 GLU C C 180.1340 0.5 1 190 20 20 GLU CA C 58.9520 0.5 1 191 20 20 GLU CB C 29.0250 0.5 1 192 20 20 GLU CG C 36.2020 0.5 1 193 20 20 GLU N N 118.2610 0.5 1 194 21 21 TRP H H 7.8660 0.04 1 195 21 21 TRP HA H 4.2070 0.04 1 196 21 21 TRP HB2 H 3.4080 0.04 1 197 21 21 TRP HB3 H 3.3430 0.04 1 198 21 21 TRP HD1 H 7.5900 0.04 1 199 21 21 TRP HE3 H 7.7830 0.04 1 200 21 21 TRP HZ2 H 7.5130 0.04 1 201 21 21 TRP HZ3 H 6.9900 0.04 1 202 21 21 TRP HH2 H 6.8550 0.04 1 203 21 21 TRP C C 178.3420 0.5 1 204 21 21 TRP CA C 60.8480 0.5 1 205 21 21 TRP CB C 29.4310 0.5 1 206 21 21 TRP CD1 C 126.6650 0.5 1 207 21 21 TRP CE3 C 119.5220 0.5 1 208 21 21 TRP CZ2 C 114.0930 0.5 1 209 21 21 TRP CZ3 C 120.9510 0.5 1 210 21 21 TRP CH2 C 123.9510 0.5 1 211 21 21 TRP N N 119.3840 0.5 1 212 22 22 VAL H H 8.0310 0.04 1 213 22 22 VAL HA H 3.5100 0.04 1 214 22 22 VAL HB H 2.1400 0.04 1 215 22 22 VAL HG1 H 0.8300 0.04 2 216 22 22 VAL HG2 H 0.9600 0.04 2 217 22 22 VAL C C 178.0520 0.5 1 218 22 22 VAL CA C 66.8060 0.5 1 219 22 22 VAL CB C 31.4160 0.5 1 220 22 22 VAL CG1 C 21.0350 0.5 1 221 22 22 VAL CG2 C 22.9310 0.5 1 222 22 22 VAL N N 120.5590 0.5 1 223 23 23 GLU H H 7.9480 0.04 1 224 23 23 GLU HA H 3.8230 0.04 1 225 23 23 GLU HB2 H 1.9270 0.04 1 226 23 23 GLU HB3 H 1.9800 0.04 1 227 23 23 GLU HG2 H 2.2160 0.04 1 228 23 23 GLU HG3 H 2.4500 0.04 1 229 23 23 GLU C C 179.4100 0.5 1 230 23 23 GLU CA C 58.9520 0.5 1 231 23 23 GLU CB C 28.6190 0.5 1 232 23 23 GLU CG C 36.2020 0.5 1 233 23 23 GLU N N 116.5110 0.5 1 234 24 24 LEU H H 7.2980 0.04 1 235 24 24 LEU HA H 3.9430 0.04 1 236 24 24 LEU HB2 H 1.5210 0.04 1 237 24 24 LEU HB3 H 1.7170 0.04 1 238 24 24 LEU HG H 1.6050 0.04 1 239 24 24 LEU HD1 H 0.7300 0.04 2 240 24 24 LEU HD2 H 0.6270 0.04 2 241 24 24 LEU C C 177.5730 0.5 1 242 24 24 LEU CA C 57.4000 0.5 1 243 24 24 LEU CB C 41.6320 0.5 1 244 24 24 LEU CG C 26.6910 0.5 1 245 24 24 LEU CD1 C 24.9870 0.5 1 246 24 24 LEU CD2 C 23.8700 0.5 1 247 24 24 LEU N N 119.0370 0.5 1 248 25 25 MET H H 7.9520 0.04 1 249 25 25 MET HA H 3.0560 0.04 1 250 25 25 MET HB2 H 1.6580 0.04 1 251 25 25 MET HB3 H 1.8400 0.04 1 252 25 25 MET HG2 H 1.9360 0.04 2 253 25 25 MET HG3 H 1.9360 0.04 2 254 25 25 MET C C 178.3130 0.5 1 255 25 25 MET CA C 58.4100 0.5 1 256 25 25 MET CB C 31.4630 0.5 1 257 25 25 MET CG C 32.2040 0.5 1 258 25 25 MET N N 118.6090 0.5 1 259 26 26 VAL H H 8.0270 0.04 1 260 26 26 VAL HA H 3.3100 0.04 1 261 26 26 VAL HB H 2.0100 0.04 1 262 26 26 VAL HG1 H 0.8070 0.04 2 263 26 26 VAL HG2 H 0.8680 0.04 2 264 26 26 VAL C C 179.0300 0.5 1 265 26 26 VAL CA C 66.5350 0.5 1 266 26 26 VAL CB C 31.4160 0.5 1 267 26 26 VAL CG1 C 20.7650 0.5 1 268 26 26 VAL CG2 C 22.3900 0.5 1 269 26 26 VAL N N 118.6950 0.5 1 270 27 27 GLU H H 7.8310 0.04 1 271 27 27 GLU HA H 3.9210 0.04 1 272 27 27 GLU HB2 H 1.9700 0.04 1 273 27 27 GLU HB3 H 2.0900 0.04 1 274 27 27 GLU HG2 H 2.1200 0.04 1 275 27 27 GLU HG3 H 2.3900 0.04 1 276 27 27 GLU C C 180.1480 0.5 1 277 27 27 GLU CA C 59.1020 0.5 1 278 27 27 GLU CB C 29.4310 0.5 1 279 27 27 GLU CG C 36.2020 0.5 1 280 27 27 GLU N N 119.8240 0.5 1 281 28 28 ALA H H 8.8000 0.04 1 282 28 28 ALA HA H 3.9550 0.04 1 283 28 28 ALA HB H 1.5720 0.04 1 284 28 28 ALA C C 179.7140 0.5 1 285 28 28 ALA CA C 55.3040 0.5 1 286 28 28 ALA CB C 17.7850 0.5 1 287 28 28 ALA N N 122.6940 0.5 1 288 29 29 LYS H H 8.2350 0.04 1 289 29 29 LYS HA H 4.1350 0.04 1 290 29 29 LYS HB2 H 1.6500 0.04 1 291 29 29 LYS HB3 H 1.7900 0.04 1 292 29 29 LYS HG2 H 1.3850 0.04 1 293 29 29 LYS HG3 H 1.4800 0.04 1 294 29 29 LYS HD2 H 1.4870 0.04 1 295 29 29 LYS HD3 H 1.5100 0.04 1 296 29 29 LYS HE2 H 2.8930 0.04 2 297 29 29 LYS HE3 H 2.8930 0.04 2 298 29 29 LYS C C 182.0330 0.5 1 299 29 29 LYS CA C 59.5040 0.5 1 300 29 29 LYS CB C 32.0450 0.5 1 301 29 29 LYS CG C 25.3500 0.5 1 302 29 29 LYS CD C 29.3750 0.5 1 303 29 29 LYS CE C 41.6200 0.5 1 304 29 29 LYS N N 118.5080 0.5 1 305 30 30 GLU H H 8.1250 0.04 1 306 30 30 GLU HA H 4.0370 0.04 1 307 30 30 GLU HB2 H 2.0740 0.04 1 308 30 30 GLU HB3 H 2.0990 0.04 1 309 30 30 GLU HG2 H 2.2700 0.04 1 310 30 30 GLU HG3 H 2.4400 0.04 1 311 30 30 GLU C C 177.7500 0.5 1 312 30 30 GLU CA C 58.5460 0.5 1 313 30 30 GLU CB C 29.1600 0.5 1 314 30 30 GLU CG C 36.2020 0.5 1 315 30 30 GLU N N 120.2670 0.5 1 316 31 31 ALA H H 7.5270 0.04 1 317 31 31 ALA HA H 4.4000 0.04 1 318 31 31 ALA HB H 1.4950 0.04 1 319 31 31 ALA C C 176.4740 0.5 1 320 31 31 ALA CA C 51.3690 0.5 1 321 31 31 ALA CB C 18.5980 0.5 1 322 31 31 ALA N N 119.4560 0.5 1 323 32 32 ASN H H 8.0060 0.04 1 324 32 32 ASN HA H 4.3590 0.04 1 325 32 32 ASN HB2 H 3.1580 0.04 1 326 32 32 ASN HB3 H 2.7930 0.04 1 327 32 32 ASN C C 174.5890 0.5 1 328 32 32 ASN CA C 54.1850 0.5 1 329 32 32 ASN CB C 37.0090 0.5 1 330 32 32 ASN N N 114.5440 0.5 1 331 33 33 ILE H H 8.1610 0.04 1 332 33 33 ILE HA H 4.3100 0.04 1 333 33 33 ILE HB H 1.7700 0.04 1 334 33 33 ILE HG12 H 1.2440 0.04 1 335 33 33 ILE HG13 H 1.5470 0.04 1 336 33 33 ILE HG2 H 1.0210 0.04 1 337 33 33 ILE HD1 H 0.8300 0.04 1 338 33 33 ILE C C 175.8000 0.5 1 339 33 33 ILE CA C 60.0350 0.5 1 340 33 33 ILE CB C 38.6400 0.5 1 341 33 33 ILE CG1 C 27.2650 0.5 1 342 33 33 ILE CG2 C 17.5150 0.5 1 343 33 33 ILE CD1 C 12.8770 0.5 1 344 33 33 ILE N N 119.7730 0.5 1 345 34 34 SER H H 8.6780 0.04 1 346 34 34 SER HA H 4.9500 0.04 1 347 34 34 SER HB2 H 4.0090 0.04 1 348 34 34 SER HB3 H 4.3140 0.04 1 349 34 34 SER C C 174.4340 0.5 1 350 34 34 SER CA C 55.4310 0.5 1 351 34 34 SER CB C 63.8270 0.5 1 352 34 34 SER N N 123.3040 0.5 1 353 35 35 PRO HA H 3.5830 0.04 1 354 35 35 PRO HB2 H 1.2070 0.04 1 355 35 35 PRO HB3 H 1.5550 0.04 1 356 35 35 PRO HG2 H 0.4800 0.04 1 357 35 35 PRO HG3 H 1.5270 0.04 1 358 35 35 PRO HD2 H 3.8360 0.04 1 359 35 35 PRO HD3 H 3.7500 0.04 1 360 35 35 PRO C C 178.2250 0.5 1 361 35 35 PRO CA C 65.0860 0.5 1 362 35 35 PRO CB C 30.7850 0.5 1 363 35 35 PRO CG C 26.0880 0.5 1 364 35 35 PRO CD C 50.0580 0.5 1 365 36 36 GLU H H 8.1500 0.04 1 366 36 36 GLU HA H 3.9130 0.04 1 367 36 36 GLU HB2 H 1.8850 0.04 1 368 36 36 GLU HB3 H 2.0140 0.04 1 369 36 36 GLU HG2 H 2.2430 0.04 2 370 36 36 GLU HG3 H 2.2430 0.04 2 371 36 36 GLU C C 179.1900 0.5 1 372 36 36 GLU CA C 58.9520 0.5 1 373 36 36 GLU CB C 28.8900 0.5 1 374 36 36 GLU CG C 35.6600 0.5 1 375 36 36 GLU N N 115.9960 0.5 1 376 37 37 GLU H H 7.7340 0.04 1 377 37 37 GLU HA H 4.0240 0.04 1 378 37 37 GLU HB2 H 2.1700 0.04 1 379 37 37 GLU HB3 H 2.3280 0.04 1 380 37 37 GLU HG2 H 2.3800 0.04 2 381 37 37 GLU HG3 H 2.3800 0.04 2 382 37 37 GLU C C 179.7160 0.5 1 383 37 37 GLU CA C 58.8170 0.5 1 384 37 37 GLU CB C 29.1600 0.5 1 385 37 37 GLU CG C 36.6080 0.5 1 386 37 37 GLU N N 119.3920 0.5 1 387 38 38 ILE H H 7.3580 0.04 1 388 38 38 ILE HA H 3.5130 0.04 1 389 38 38 ILE HB H 1.9500 0.04 1 390 38 38 ILE HG12 H 0.9390 0.04 1 391 38 38 ILE HG13 H 1.7530 0.04 1 392 38 38 ILE HG2 H 0.9090 0.04 1 393 38 38 ILE HD1 H 0.8760 0.04 1 394 38 38 ILE C C 177.8930 0.5 1 395 38 38 ILE CA C 64.3690 0.5 1 396 38 38 ILE CB C 36.4730 0.5 1 397 38 38 ILE CG1 C 28.8600 0.5 1 398 38 38 ILE CG2 C 18.0600 0.5 1 399 38 38 ILE CD1 C 13.2500 0.5 1 400 38 38 ILE N N 119.1570 0.5 1 401 39 39 ARG H H 8.5020 0.04 1 402 39 39 ARG HA H 3.6330 0.04 1 403 39 39 ARG HB2 H 1.7830 0.04 2 404 39 39 ARG HB3 H 1.7830 0.04 2 405 39 39 ARG HG2 H 1.4130 0.04 1 406 39 39 ARG HG3 H 1.5980 0.04 1 407 39 39 ARG HD2 H 3.1040 0.04 1 408 39 39 ARG HD3 H 3.1740 0.04 1 409 39 39 ARG C C 178.5920 0.5 1 410 39 39 ARG CA C 60.3060 0.5 1 411 39 39 ARG CB C 29.8180 0.5 1 412 39 39 ARG CG C 29.0420 0.5 1 413 39 39 ARG CD C 42.4310 0.5 1 414 39 39 ARG N N 120.0860 0.5 1 415 40 40 LYS H H 7.7250 0.04 1 416 40 40 LYS HA H 3.9090 0.04 1 417 40 40 LYS HB2 H 1.8490 0.04 2 418 40 40 LYS HB3 H 1.8490 0.04 2 419 40 40 LYS HG2 H 1.3320 0.04 1 420 40 40 LYS HG3 H 1.5500 0.04 1 421 40 40 LYS HD2 H 1.6600 0.04 2 422 40 40 LYS HD3 H 1.6600 0.04 2 423 40 40 LYS HE2 H 2.9190 0.04 2 424 40 40 LYS HE3 H 2.9190 0.04 2 425 40 40 LYS C C 179.0650 0.5 1 426 40 40 LYS CA C 59.5380 0.5 1 427 40 40 LYS CB C 31.8690 0.5 1 428 40 40 LYS CG C 24.8690 0.5 1 429 40 40 LYS CD C 28.9830 0.5 1 430 40 40 LYS CE C 41.6380 0.5 1 431 40 40 LYS N N 117.1480 0.5 1 432 41 41 TYR H H 7.3940 0.04 1 433 41 41 TYR HA H 4.0550 0.04 1 434 41 41 TYR HB2 H 2.7520 0.04 1 435 41 41 TYR HB3 H 2.8670 0.04 1 436 41 41 TYR HD1 H 6.6750 0.04 3 437 41 41 TYR HD2 H 6.6750 0.04 3 438 41 41 TYR HE1 H 6.6550 0.04 3 439 41 41 TYR HE2 H 6.6550 0.04 3 440 41 41 TYR C C 178.0530 0.5 1 441 41 41 TYR CA C 60.5770 0.5 1 442 41 41 TYR CB C 37.8270 0.5 1 443 41 41 TYR CD1 C 132.5220 0.5 1 444 41 41 TYR CD2 C 132.5220 0.5 1 445 41 41 TYR CE1 C 117.5220 0.5 1 446 41 41 TYR CE2 C 117.5220 0.5 1 447 41 41 TYR N N 118.8480 0.5 1 448 42 42 LEU H H 8.0390 0.04 1 449 42 42 LEU HA H 3.8300 0.04 1 450 42 42 LEU HB2 H 1.3920 0.04 1 451 42 42 LEU HB3 H 1.8280 0.04 1 452 42 42 LEU HG H 1.9510 0.04 1 453 42 42 LEU HD1 H 0.8330 0.04 2 454 42 42 LEU HD2 H 0.8310 0.04 2 455 42 42 LEU C C 178.2380 0.5 1 456 42 42 LEU CA C 56.5150 0.5 1 457 42 42 LEU CB C 41.3840 0.5 1 458 42 42 LEU CG C 26.1810 0.5 1 459 42 42 LEU CD1 C 22.6350 0.5 1 460 42 42 LEU CD2 C 25.6400 0.5 1 461 42 42 LEU N N 117.4130 0.5 1 462 43 43 LEU H H 7.7560 0.04 1 463 43 43 LEU HA H 4.0030 0.04 1 464 43 43 LEU HB2 H 1.5800 0.04 1 465 43 43 LEU HB3 H 1.8060 0.04 1 466 43 43 LEU HG H 1.6010 0.04 1 467 43 43 LEU HD1 H 0.8300 0.04 2 468 43 43 LEU HD2 H 0.8440 0.04 2 469 43 43 LEU C C 179.0350 0.5 1 470 43 43 LEU CA C 56.5150 0.5 1 471 43 43 LEU CB C 40.8060 0.5 1 472 43 43 LEU CG C 26.7230 0.5 1 473 43 43 LEU CD1 C 23.2240 0.5 1 474 43 43 LEU CD2 C 24.5560 0.5 1 475 43 43 LEU N N 117.0280 0.5 1 476 44 44 LEU H H 7.5840 0.04 1 477 44 44 LEU HA H 4.1620 0.04 1 478 44 44 LEU HB2 H 1.5100 0.04 1 479 44 44 LEU HB3 H 1.5540 0.04 1 480 44 44 LEU HG H 1.6150 0.04 1 481 44 44 LEU HD1 H 0.8300 0.04 2 482 44 44 LEU HD2 H 0.8060 0.04 2 483 44 44 LEU C C 178.3350 0.5 1 484 44 44 LEU CA C 55.9460 0.5 1 485 44 44 LEU CB C 41.8900 0.5 1 486 44 44 LEU CG C 26.4290 0.5 1 487 44 44 LEU CD1 C 24.5560 0.5 1 488 44 44 LEU CD2 C 22.9430 0.5 1 489 44 44 LEU N N 118.3640 0.5 1 490 45 45 ASN H H 7.7450 0.04 1 491 45 45 ASN HA H 4.5650 0.04 1 492 45 45 ASN HB2 H 2.3060 0.04 1 493 45 45 ASN HB3 H 2.6130 0.04 1 494 45 45 ASN C C 175.3510 0.5 1 495 45 45 ASN CA C 53.5350 0.5 1 496 45 45 ASN CB C 38.9100 0.5 1 497 45 45 ASN N N 116.7520 0.5 1 498 46 46 LYS H H 7.7530 0.04 1 499 46 46 LYS HA H 4.2200 0.04 1 500 46 46 LYS HB2 H 1.7760 0.04 2 501 46 46 LYS HB3 H 1.7760 0.04 2 502 46 46 LYS HG2 H 1.4330 0.04 2 503 46 46 LYS HG3 H 1.4330 0.04 2 504 46 46 LYS HD2 H 1.6560 0.04 2 505 46 46 LYS HD3 H 1.6560 0.04 2 506 46 46 LYS HE2 H 2.9400 0.04 2 507 46 46 LYS HE3 H 2.9400 0.04 2 508 46 46 LYS C C 177.2170 0.5 1 509 46 46 LYS CA C 56.6500 0.5 1 510 46 46 LYS CB C 32.1400 0.5 1 511 46 46 LYS CG C 24.2850 0.5 1 512 46 46 LYS CD C 28.8900 0.5 1 513 46 46 LYS CE C 41.6380 0.5 1 514 46 46 LYS N N 120.4830 0.5 1 515 47 47 LYS H H 8.2810 0.04 1 516 47 47 LYS HA H 4.3400 0.04 1 517 47 47 LYS HB2 H 1.8390 0.04 2 518 47 47 LYS HB3 H 1.8390 0.04 2 519 47 47 LYS HG2 H 1.4970 0.04 2 520 47 47 LYS HG3 H 1.4970 0.04 2 521 47 47 LYS HD2 H 1.6900 0.04 2 522 47 47 LYS HD3 H 1.6900 0.04 2 523 47 47 LYS HE2 H 2.9950 0.04 2 524 47 47 LYS HE3 H 2.9950 0.04 2 525 47 47 LYS C C 177.2300 0.5 1 526 47 47 LYS CA C 55.9730 0.5 1 527 47 47 LYS CB C 32.8530 0.5 1 528 47 47 LYS CG C 24.3300 0.5 1 529 47 47 LYS CD C 28.6890 0.5 1 530 47 47 LYS CE C 41.6190 0.5 1 531 47 47 LYS N N 122.0010 0.5 1 532 48 48 SER H H 8.1300 0.04 1 533 48 48 SER HA H 4.4200 0.04 1 534 48 48 SER HB2 H 3.8450 0.04 1 535 48 48 SER HB3 H 3.8870 0.04 1 536 48 48 SER C C 174.5210 0.5 1 537 48 48 SER CA C 57.8690 0.5 1 538 48 48 SER CB C 63.7290 0.5 1 539 48 48 SER N N 115.9020 0.5 1 540 49 49 ALA H H 8.1900 0.04 1 541 49 49 ALA HA H 4.2770 0.04 1 542 49 49 ALA HB H 1.3120 0.04 1 543 49 49 ALA C C 177.5370 0.5 1 544 49 49 ALA CA C 52.1810 0.5 1 545 49 49 ALA CB C 19.0430 0.5 1 546 49 49 ALA N N 125.1230 0.5 1 547 50 50 HIS H H 8.2770 0.04 1 548 50 50 HIS HA H 4.1420 0.04 1 549 50 50 HIS HB2 H 2.8500 0.04 1 550 50 50 HIS HB3 H 3.1150 0.04 1 551 50 50 HIS C C 173.1260 0.5 1 552 50 50 HIS CA C 54.6190 0.5 1 553 50 50 HIS CB C 31.4630 0.5 1 554 50 50 HIS N N 118.0680 0.5 1 555 51 51 PRO HA H 4.4080 0.04 1 556 51 51 PRO HB2 H 1.9390 0.04 1 557 51 51 PRO HB3 H 2.2800 0.04 1 558 51 51 PRO HG2 H 2.0120 0.04 2 559 51 51 PRO HG3 H 2.0120 0.04 2 560 51 51 PRO HD2 H 3.6360 0.04 2 561 51 51 PRO HD3 H 3.6360 0.04 2 562 51 51 PRO C C 177.6360 0.5 1 563 51 51 PRO CA C 62.8790 0.5 1 564 51 51 PRO CB C 31.8690 0.5 1 565 51 51 PRO CG C 26.7780 0.5 1 566 51 51 PRO CD C 49.4730 0.5 1 567 52 52 GLY H H 8.3650 0.04 1 568 52 52 GLY HA2 H 4.0650 0.04 1 569 52 52 GLY HA3 H 4.1580 0.04 1 570 52 52 GLY C C 172.2210 0.5 1 571 52 52 GLY CA C 44.0560 0.5 1 572 52 52 GLY N N 109.3620 0.5 1 573 53 53 PRO HA H 4.6100 0.04 1 574 53 53 PRO HB2 H 2.1380 0.04 1 575 53 53 PRO HB3 H 2.3930 0.04 1 576 53 53 PRO HG2 H 1.8450 0.04 1 577 53 53 PRO HG3 H 1.9380 0.04 1 578 53 53 PRO HD2 H 3.5070 0.04 1 579 53 53 PRO HD3 H 3.6820 0.04 1 580 53 53 PRO C C 176.7000 0.5 1 581 53 53 PRO CA C 61.9310 0.5 1 582 53 53 PRO CB C 34.3060 0.5 1 583 53 53 PRO CG C 24.2850 0.5 1 584 53 53 PRO CD C 50.0150 0.5 1 585 54 54 ALA H H 8.3450 0.04 1 586 54 54 ALA HA H 4.2690 0.04 1 587 54 54 ALA HB H 1.3520 0.04 1 588 54 54 ALA C C 177.3720 0.5 1 589 54 54 ALA CA C 51.9710 0.5 1 590 54 54 ALA CB C 18.9240 0.5 1 591 54 54 ALA N N 123.8720 0.5 1 592 55 55 ALA H H 8.1820 0.04 1 593 55 55 ALA HA H 4.2490 0.04 1 594 55 55 ALA HB H 1.3370 0.04 1 595 55 55 ALA C C 177.0960 0.5 1 596 55 55 ALA CA C 52.5930 0.5 1 597 55 55 ALA CB C 19.0790 0.5 1 598 55 55 ALA N N 123.7270 0.5 1 599 56 56 ARG H H 7.8420 0.04 1 600 56 56 ARG HA H 4.1130 0.04 1 601 56 56 ARG HB2 H 1.7900 0.04 2 602 56 56 ARG HB3 H 1.7900 0.04 2 603 56 56 ARG HG2 H 1.6490 0.04 1 604 56 56 ARG HG3 H 1.5440 0.04 1 605 56 56 ARG HD2 H 3.1410 0.04 2 606 56 56 ARG HD3 H 3.1410 0.04 2 607 56 56 ARG C C 181.4140 0.5 1 608 56 56 ARG CA C 56.7850 0.5 1 609 56 56 ARG CB C 31.4120 0.5 1 610 56 56 ARG CG C 26.7230 0.5 1 611 56 56 ARG CD C 42.9730 0.5 1 612 56 56 ARG N N 125.1040 0.5 1 613 57 57 SER HA H 3.7150 0.04 1 614 57 57 SER HB2 H 3.6880 0.04 1 615 57 57 SER HB3 H 4.0380 0.04 1 616 57 57 SER CA C 64.3690 0.5 1 617 57 57 SER CB C 63.5560 0.5 1 618 58 58 HIS HA H 4.7000 0.04 1 619 58 58 HIS HB2 H 3.0110 0.04 1 620 58 58 HIS HB3 H 3.0600 0.04 1 621 58 58 HIS CA C 53.2650 0.5 1 622 58 58 HIS CB C 31.0560 0.5 1 623 59 59 THR HB H 3.8310 0.04 1 624 59 59 THR CB C 67.6410 0.5 1 625 62 62 PRO HA H 4.4730 0.04 1 626 62 62 PRO HB2 H 1.9960 0.04 1 627 62 62 PRO HB3 H 2.2770 0.04 1 628 62 62 PRO HG2 H 1.9860 0.04 2 629 62 62 PRO HG3 H 1.9860 0.04 2 630 62 62 PRO HD2 H 3.5170 0.04 1 631 62 62 PRO HD3 H 3.6850 0.04 1 632 62 62 PRO C C 175.8800 0.5 1 633 62 62 PRO CA C 63.2850 0.5 1 634 62 62 PRO CB C 31.8690 0.5 1 635 62 62 PRO CG C 26.7230 0.5 1 636 62 62 PRO CD C 50.2850 0.5 1 637 63 63 PHE H H 7.4540 0.04 1 638 63 63 PHE HA H 4.5870 0.04 1 639 63 63 PHE HB2 H 2.9250 0.04 1 640 63 63 PHE HB3 H 3.0400 0.04 1 641 63 63 PHE CA C 58.9520 0.5 1 642 63 63 PHE CB C 39.7230 0.5 1 643 63 63 PHE N N 123.5910 0.5 1 stop_ save_