data_30193 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the N-terminal DNA-binding domain of the master biofilm-regulator SinR from Bacillus subtilis ; _BMRB_accession_number 30193 _BMRB_flat_file_name bmr30193.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" 384 "13C chemical shifts" 309 "15N chemical shifts" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-10-19 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 30192 'Solution Structure of SinI, antagonist to the master biofilm-regulator SinR in Bacillus subtilis' 30194 'Solution Structure of the C-terminal multimerization domain of the master biofilm-regulator SinR from Bacillus subtilis' stop_ _Original_release_date 2016-11-28 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of the N-terminal DNA-binding domain of the master biofilm-regulator SinR from 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 'HTH-type transcriptional regulator SinR' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $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 'HTH-type transcriptional regulator SinR' _Molecular_mass 7847.908 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 69 _Mol_residue_sequence ; MIGQRIKQYRKEKGYSLSEL AEKAGVAKSYLSSIERNLQT NPSIQFLEKVSAVLDVSVHT LLDEKHETE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ILE 3 3 GLY 4 4 GLN 5 5 ARG 6 6 ILE 7 7 LYS 8 8 GLN 9 9 TYR 10 10 ARG 11 11 LYS 12 12 GLU 13 13 LYS 14 14 GLY 15 15 TYR 16 16 SER 17 17 LEU 18 18 SER 19 19 GLU 20 20 LEU 21 21 ALA 22 22 GLU 23 23 LYS 24 24 ALA 25 25 GLY 26 26 VAL 27 27 ALA 28 28 LYS 29 29 SER 30 30 TYR 31 31 LEU 32 32 SER 33 33 SER 34 34 ILE 35 35 GLU 36 36 ARG 37 37 ASN 38 38 LEU 39 39 GLN 40 40 THR 41 41 ASN 42 42 PRO 43 43 SER 44 44 ILE 45 45 GLN 46 46 PHE 47 47 LEU 48 48 GLU 49 49 LYS 50 50 VAL 51 51 SER 52 52 ALA 53 53 VAL 54 54 LEU 55 55 ASP 56 56 VAL 57 57 SER 58 58 VAL 59 59 HIS 60 60 THR 61 61 LEU 62 62 LEU 63 63 ASP 64 64 GLU 65 65 LYS 66 66 HIS 67 67 GLU 68 68 THR 69 69 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $entity_1 firmicutes 224308 Bacteria . Bacillus subtilis 168 'sinR, flaD, sin, BSU24610' 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] SinrN, 20 mM MES, 200 mM sodium chloride, 0.02 % sodium azide, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling MES 20 mM 'natural abundance' $entity_1 1 mM [U-15N] 'sodium azide' 0.02 % 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' 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] SinrN, 20 mM MES, 200 mM sodium chloride, 0.02 % sodium azide, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling MES 20 mM 'natural abundance' $entity_1 1 mM '[U-13C; U-15N]' 'sodium azide' 0.02 % 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' 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] SinRN, 20 mM MES, 200 mM sodium chloride, 0.02 % sodium azide, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling MES 20 mM 'natural abundance' $entity_1 1 mM '[U-13C; U-15N]' 'sodium azide' 0.02 % 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' 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_3 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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 6.0 . 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 HN(CO)CA' '3D HNCO' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '3D C(CO)NH' '3D 1H-15N TOCSY' '3D CBCA(CO)NH' '3D HNCACB' '3D HN(CA)CO' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 2 2 ILE HA H 4.2130 0.04 1 2 2 2 ILE HB H 2.0970 0.04 1 3 2 2 ILE HG12 H 1.3800 0.04 1 4 2 2 ILE HG13 H 1.8220 0.04 1 5 2 2 ILE HG2 H 1.0950 0.04 1 6 2 2 ILE HD1 H 1.1080 0.04 1 7 2 2 ILE C C 177.0520 0.4 1 8 2 2 ILE CA C 65.6840 0.4 1 9 2 2 ILE CB C 39.7830 0.4 1 10 2 2 ILE CG1 C 30.6400 0.4 1 11 2 2 ILE CG2 C 18.8320 0.4 1 12 2 2 ILE CD1 C 16.1630 0.4 1 13 3 3 GLY H H 9.0330 0.04 1 14 3 3 GLY HA2 H 3.6280 0.04 1 15 3 3 GLY HA3 H 4.4510 0.04 1 16 3 3 GLY C C 175.1520 0.4 1 17 3 3 GLY CA C 50.3320 0.4 1 18 3 3 GLY N N 110.0150 0.4 1 19 4 4 GLN H H 7.6040 0.04 1 20 4 4 GLN HA H 4.2600 0.04 1 21 4 4 GLN HB2 H 2.3390 0.04 1 22 4 4 GLN HB3 H 2.3720 0.04 1 23 4 4 GLN HG2 H 2.6240 0.04 1 24 4 4 GLN HG3 H 2.6450 0.04 1 25 4 4 GLN C C 178.4660 0.4 1 26 4 4 GLN CA C 59.9570 0.4 1 27 4 4 GLN CB C 29.6360 0.4 1 28 4 4 GLN CG C 35.4620 0.4 1 29 4 4 GLN N N 119.0990 0.4 1 30 5 5 ARG H H 7.7690 0.04 1 31 5 5 ARG HA H 4.2520 0.04 1 32 5 5 ARG HB2 H 1.9710 0.04 1 33 5 5 ARG HB3 H 2.3580 0.04 1 34 5 5 ARG HG2 H 1.8940 0.04 1 35 5 5 ARG HG3 H 2.0530 0.04 1 36 5 5 ARG HD2 H 3.4290 0.04 1 37 5 5 ARG HD3 H 3.4940 0.04 1 38 5 5 ARG C C 177.7280 0.4 1 39 5 5 ARG CA C 60.3130 0.4 1 40 5 5 ARG CB C 31.5660 0.4 1 41 5 5 ARG CG C 29.4220 0.4 1 42 5 5 ARG CD C 44.6510 0.4 1 43 5 5 ARG N N 120.3390 0.4 1 44 6 6 ILE H H 8.3990 0.04 1 45 6 6 ILE HA H 3.6050 0.04 1 46 6 6 ILE HB H 2.0720 0.04 1 47 6 6 ILE HG12 H 1.0440 0.04 1 48 6 6 ILE HG13 H 2.0640 0.04 1 49 6 6 ILE HG2 H 1.1240 0.04 1 50 6 6 ILE HD1 H 1.0400 0.04 1 51 6 6 ILE C C 176.2590 0.4 1 52 6 6 ILE CA C 68.1530 0.4 1 53 6 6 ILE CB C 39.2390 0.4 1 54 6 6 ILE CG1 C 31.7340 0.4 1 55 6 6 ILE CG2 C 17.8910 0.4 1 56 6 6 ILE CD1 C 15.2890 0.4 1 57 6 6 ILE N N 119.4690 0.4 1 58 7 7 LYS H H 7.9650 0.04 1 59 7 7 LYS HA H 4.0950 0.04 1 60 7 7 LYS HB3 H 1.9810 0.04 1 61 7 7 LYS HG2 H 1.4530 0.04 1 62 7 7 LYS HG3 H 1.6400 0.04 1 63 7 7 LYS HD3 H 1.8400 0.04 1 64 7 7 LYS HE3 H 3.0800 0.04 1 65 7 7 LYS C C 176.6710 0.4 1 66 7 7 LYS CA C 61.7370 0.4 1 67 7 7 LYS CB C 34.4120 0.4 1 68 7 7 LYS CG C 26.5020 0.4 1 69 7 7 LYS CD C 31.4830 0.4 1 70 7 7 LYS CE C 43.3660 0.4 1 71 7 7 LYS N N 119.7870 0.4 1 72 8 8 GLN H H 8.0520 0.04 1 73 8 8 GLN HA H 4.0480 0.04 1 74 8 8 GLN HB2 H 2.0590 0.04 1 75 8 8 GLN HB3 H 2.2590 0.04 1 76 8 8 GLN HG2 H 2.0510 0.04 1 77 8 8 GLN HG3 H 2.3510 0.04 1 78 8 8 GLN C C 179.0180 0.4 1 79 8 8 GLN CA C 60.3360 0.4 1 80 8 8 GLN CB C 29.3570 0.4 1 81 8 8 GLN CG C 33.9990 0.4 1 82 8 8 GLN N N 118.4940 0.4 1 83 9 9 TYR H H 8.4130 0.04 1 84 9 9 TYR HA H 4.4690 0.04 1 85 9 9 TYR HB2 H 2.9650 0.04 1 86 9 9 TYR HB3 H 3.2040 0.04 1 87 9 9 TYR HD1 H 7.2980 0.04 3 88 9 9 TYR HD2 H 7.2980 0.04 3 89 9 9 TYR HE1 H 6.8220 0.04 3 90 9 9 TYR HE2 H 6.8220 0.04 3 91 9 9 TYR C C 178.2290 0.4 1 92 9 9 TYR CA C 63.4790 0.4 1 93 9 9 TYR CB C 39.5620 0.4 1 94 9 9 TYR CD1 C 134.3980 0.4 1 95 9 9 TYR CD2 C 134.3980 0.4 1 96 9 9 TYR CE1 C 119.3360 0.4 1 97 9 9 TYR CE2 C 119.3360 0.4 1 98 9 9 TYR N N 118.5980 0.4 1 99 10 10 ARG H H 9.3240 0.04 1 100 10 10 ARG HA H 4.1390 0.04 1 101 10 10 ARG HB2 H 2.2100 0.04 1 102 10 10 ARG HB3 H 2.3730 0.04 1 103 10 10 ARG HG2 H 1.6280 0.04 1 104 10 10 ARG HG3 H 1.9360 0.04 1 105 10 10 ARG HD2 H 3.0580 0.04 1 106 10 10 ARG HD3 H 3.0900 0.04 1 107 10 10 ARG C C 178.2390 0.4 1 108 10 10 ARG CA C 62.2240 0.4 1 109 10 10 ARG CB C 30.5180 0.4 1 110 10 10 ARG CG C 30.3920 0.4 1 111 10 10 ARG CD C 43.5770 0.4 1 112 10 10 ARG N N 122.6610 0.4 1 113 11 11 LYS H H 8.4680 0.04 1 114 11 11 LYS HA H 4.2510 0.04 1 115 11 11 LYS HB2 H 2.0830 0.04 1 116 11 11 LYS HB3 H 2.0520 0.04 1 117 11 11 LYS HG2 H 1.5750 0.04 1 118 11 11 LYS HG3 H 1.8640 0.04 1 119 11 11 LYS HD2 H 1.5920 0.04 1 120 11 11 LYS HD3 H 1.8550 0.04 1 121 11 11 LYS HE3 H 3.1000 0.04 1 122 11 11 LYS C C 180.3930 0.4 1 123 11 11 LYS CA C 60.8310 0.4 1 124 11 11 LYS CB C 32.8310 0.4 1 125 11 11 LYS CG C 27.0830 0.4 1 126 11 11 LYS CD C 30.5410 0.4 1 127 11 11 LYS CE C 43.0530 0.4 1 128 11 11 LYS N N 120.5500 0.4 1 129 12 12 GLU H H 8.1770 0.04 1 130 12 12 GLU HA H 4.1430 0.04 1 131 12 12 GLU HB3 H 2.3130 0.04 1 132 12 12 GLU HG2 H 2.4110 0.04 1 133 12 12 GLU HG3 H 2.6010 0.04 1 134 12 12 GLU C C 178.3420 0.4 1 135 12 12 GLU CA C 60.6550 0.4 1 136 12 12 GLU CB C 30.8000 0.4 1 137 12 12 GLU CG C 37.5930 0.4 1 138 12 12 GLU N N 121.2890 0.4 1 139 13 13 LYS H H 7.5730 0.04 1 140 13 13 LYS HA H 4.2550 0.04 1 141 13 13 LYS HB2 H 1.4960 0.04 1 142 13 13 LYS HB3 H 1.7500 0.04 1 143 13 13 LYS HG2 H 1.5800 0.04 1 144 13 13 LYS HG3 H 1.7170 0.04 1 145 13 13 LYS HD2 H 1.7850 0.04 1 146 13 13 LYS HD3 H 2.0030 0.04 1 147 13 13 LYS HE2 H 3.1200 0.04 1 148 13 13 LYS HE3 H 3.1830 0.04 1 149 13 13 LYS C C 176.2250 0.4 1 150 13 13 LYS CA C 56.8300 0.4 1 151 13 13 LYS CB C 34.1550 0.4 1 152 13 13 LYS CG C 26.7540 0.4 1 153 13 13 LYS CD C 29.7150 0.4 1 154 13 13 LYS CE C 43.3180 0.4 1 155 13 13 LYS N N 116.5180 0.4 1 156 14 14 GLY H H 7.8560 0.04 1 157 14 14 GLY HA2 H 3.8730 0.04 1 158 14 14 GLY HA3 H 4.1270 0.04 1 159 14 14 GLY C C 174.3630 0.4 1 160 14 14 GLY CA C 46.9610 0.4 1 161 14 14 GLY N N 107.6310 0.4 1 162 15 15 TYR H H 7.5730 0.04 1 163 15 15 TYR HA H 5.3630 0.04 1 164 15 15 TYR HB2 H 2.8300 0.04 1 165 15 15 TYR HB3 H 3.3660 0.04 1 166 15 15 TYR HD1 H 6.9930 0.04 3 167 15 15 TYR HD2 H 6.9930 0.04 3 168 15 15 TYR HE1 H 6.8850 0.04 3 169 15 15 TYR HE2 H 6.8850 0.04 3 170 15 15 TYR C C 177.0260 0.4 1 171 15 15 TYR CA C 56.2350 0.4 1 172 15 15 TYR CB C 41.6400 0.4 1 173 15 15 TYR CD1 C 132.6970 0.4 1 174 15 15 TYR CD2 C 132.6970 0.4 1 175 15 15 TYR CE1 C 121.2800 0.4 1 176 15 15 TYR CE2 C 121.2800 0.4 1 177 15 15 TYR N N 118.4400 0.4 1 178 16 16 SER H H 9.4420 0.04 1 179 16 16 SER HA H 4.6700 0.04 1 180 16 16 SER HB2 H 4.6200 0.04 1 181 16 16 SER HB3 H 4.2200 0.04 1 182 16 16 SER C C 174.6250 0.4 1 183 16 16 SER CA C 58.6540 0.4 1 184 16 16 SER CB C 66.5610 0.4 1 185 16 16 SER N N 121.4210 0.4 1 186 17 17 LEU H H 9.0960 0.04 1 187 17 17 LEU HA H 3.9620 0.04 1 188 17 17 LEU HB2 H 1.7190 0.04 1 189 17 17 LEU HB3 H 1.9380 0.04 1 190 17 17 LEU HG H 1.7080 0.04 1 191 17 17 LEU HD1 H 1.0450 0.04 2 192 17 17 LEU HD2 H 0.9990 0.04 2 193 17 17 LEU C C 178.5650 0.4 1 194 17 17 LEU CA C 61.3850 0.4 1 195 17 17 LEU CB C 44.0240 0.4 1 196 17 17 LEU CG C 29.4320 0.4 1 197 17 17 LEU CD1 C 26.8400 0.4 1 198 17 17 LEU CD2 C 25.9660 0.4 1 199 17 17 LEU N N 124.9270 0.4 1 200 18 18 SER H H 8.5390 0.04 1 201 18 18 SER HA H 4.0750 0.04 1 202 18 18 SER HB3 H 4.0630 0.04 1 203 18 18 SER C C 176.4390 0.4 1 204 18 18 SER CA C 63.2670 0.4 1 205 18 18 SER CB C 63.8700 0.4 1 206 18 18 SER N N 113.1780 0.4 1 207 19 19 GLU H H 7.9890 0.04 1 208 19 19 GLU HA H 4.1830 0.04 1 209 19 19 GLU HB2 H 2.3660 0.04 1 210 19 19 GLU HB3 H 1.9090 0.04 1 211 19 19 GLU HG2 H 2.2540 0.04 1 212 19 19 GLU HG3 H 2.4100 0.04 1 213 19 19 GLU C C 178.4900 0.4 1 214 19 19 GLU CA C 60.5060 0.4 1 215 19 19 GLU CB C 31.6180 0.4 1 216 19 19 GLU CG C 38.5810 0.4 1 217 19 19 GLU N N 122.9220 0.4 1 218 20 20 LEU H H 8.3270 0.04 1 219 20 20 LEU HA H 3.9550 0.04 1 220 20 20 LEU HB2 H 1.3190 0.04 1 221 20 20 LEU HB3 H 2.0800 0.04 1 222 20 20 LEU HG H 1.5860 0.04 1 223 20 20 LEU HD1 H 1.0760 0.04 2 224 20 20 LEU HD2 H 1.0400 0.04 2 225 20 20 LEU C C 176.9520 0.4 1 226 20 20 LEU CA C 59.4430 0.4 1 227 20 20 LEU CB C 41.9070 0.4 1 228 20 20 LEU CG C 28.7470 0.4 1 229 20 20 LEU CD1 C 28.7470 0.4 1 230 20 20 LEU CD2 C 25.0780 0.4 1 231 20 20 LEU N N 119.2070 0.4 1 232 21 21 ALA H H 8.2870 0.04 1 233 21 21 ALA HA H 3.9670 0.04 1 234 21 21 ALA HB H 1.6500 0.04 1 235 21 21 ALA C C 178.9170 0.4 1 236 21 21 ALA CA C 57.2260 0.4 1 237 21 21 ALA CB C 18.5090 0.4 1 238 21 21 ALA N N 120.6540 0.4 1 239 22 22 GLU H H 8.1700 0.04 1 240 22 22 GLU HA H 4.1950 0.04 1 241 22 22 GLU HB2 H 2.2200 0.04 1 242 22 22 GLU HB3 H 2.2770 0.04 1 243 22 22 GLU HG2 H 2.3810 0.04 1 244 22 22 GLU HG3 H 2.5100 0.04 1 245 22 22 GLU C C 179.6960 0.4 1 246 22 22 GLU CA C 60.4870 0.4 1 247 22 22 GLU CB C 31.1950 0.4 1 248 22 22 GLU CG C 37.9380 0.4 1 249 22 22 GLU N N 117.5190 0.4 1 250 23 23 LYS H H 8.3810 0.04 1 251 23 23 LYS HA H 4.1500 0.04 1 252 23 23 LYS HB2 H 1.8460 0.04 1 253 23 23 LYS HB3 H 1.8720 0.04 1 254 23 23 LYS HG2 H 1.5850 0.04 1 255 23 23 LYS HG3 H 1.7080 0.04 1 256 23 23 LYS HD2 H 1.3120 0.04 1 257 23 23 LYS HD3 H 1.5920 0.04 1 258 23 23 LYS HE3 H 2.9700 0.04 1 259 23 23 LYS C C 177.8680 0.4 1 260 23 23 LYS CA C 60.3760 0.4 1 261 23 23 LYS CB C 34.6830 0.4 1 262 23 23 LYS CG C 27.5760 0.4 1 263 23 23 LYS CD C 30.3110 0.4 1 264 23 23 LYS CE C 43.3180 0.4 1 265 23 23 LYS N N 119.6120 0.4 1 266 24 24 ALA H H 8.5940 0.04 1 267 24 24 ALA HA H 4.2750 0.04 1 268 24 24 ALA HB H 1.3430 0.04 1 269 24 24 ALA C C 176.4870 0.4 1 270 24 24 ALA CA C 53.6450 0.4 1 271 24 24 ALA CB C 20.5390 0.4 1 272 24 24 ALA N N 118.7030 0.4 1 273 25 25 GLY H H 7.9540 0.04 1 274 25 25 GLY HA2 H 4.0580 0.04 1 275 25 25 GLY HA3 H 4.0620 0.04 1 276 25 25 GLY C C 175.1110 0.4 1 277 25 25 GLY CA C 48.0820 0.4 1 278 25 25 GLY N N 108.3920 0.4 1 279 26 26 VAL H H 8.1970 0.04 1 280 26 26 VAL HA H 4.8820 0.04 1 281 26 26 VAL HB H 2.5050 0.04 1 282 26 26 VAL HG1 H 0.9320 0.04 2 283 26 26 VAL HG2 H 0.9640 0.04 2 284 26 26 VAL C C 173.9360 0.4 1 285 26 26 VAL CA C 59.4390 0.4 1 286 26 26 VAL CB C 36.3930 0.4 1 287 26 26 VAL CG1 C 19.9990 0.4 1 288 26 26 VAL CG2 C 22.8780 0.4 1 289 26 26 VAL N N 112.3760 0.4 1 290 27 27 ALA H H 8.6960 0.04 1 291 27 27 ALA HA H 4.5090 0.04 1 292 27 27 ALA HB H 1.6500 0.04 1 293 27 27 ALA C C 179.0790 0.4 1 294 27 27 ALA CA C 53.6190 0.4 1 295 27 27 ALA CB C 20.0200 0.4 1 296 27 27 ALA N N 124.4120 0.4 1 297 28 28 LYS H H 9.1430 0.04 1 298 28 28 LYS HA H 3.8450 0.04 1 299 28 28 LYS HB3 H 1.9840 0.04 1 300 28 28 LYS HG3 H 1.5020 0.04 1 301 28 28 LYS HD3 H 1.8470 0.04 1 302 28 28 LYS HE3 H 3.1150 0.04 1 303 28 28 LYS C C 178.0580 0.4 1 304 28 28 LYS CA C 62.0300 0.4 1 305 28 28 LYS CB C 33.4980 0.4 1 306 28 28 LYS CG C 26.7950 0.4 1 307 28 28 LYS CD C 31.0300 0.4 1 308 28 28 LYS CE C 43.2020 0.4 1 309 28 28 LYS N N 127.4060 0.4 1 310 29 29 SER H H 8.9310 0.04 1 311 29 29 SER HA H 4.2850 0.04 1 312 29 29 SER HB3 H 4.0700 0.04 1 313 29 29 SER C C 176.4920 0.4 1 314 29 29 SER CA C 62.3170 0.4 1 315 29 29 SER CB C 63.2040 0.4 1 316 29 29 SER N N 113.8290 0.4 1 317 30 30 TYR H H 7.0780 0.04 1 318 30 30 TYR HA H 4.4450 0.04 1 319 30 30 TYR HB2 H 3.1960 0.04 1 320 30 30 TYR HB3 H 3.3180 0.04 1 321 30 30 TYR HD1 H 6.9700 0.04 3 322 30 30 TYR HD2 H 6.9700 0.04 3 323 30 30 TYR HE1 H 6.2840 0.04 3 324 30 30 TYR HE2 H 6.2840 0.04 3 325 30 30 TYR C C 177.2750 0.4 1 326 30 30 TYR CA C 62.0570 0.4 1 327 30 30 TYR CB C 40.3510 0.4 1 328 30 30 TYR CD1 C 134.3980 0.4 1 329 30 30 TYR CD2 C 134.3980 0.4 1 330 30 30 TYR CE1 C 119.3360 0.4 1 331 30 30 TYR CE2 C 119.3360 0.4 1 332 30 30 TYR N N 125.1630 0.4 1 333 31 31 LEU H H 8.1850 0.04 1 334 31 31 LEU HA H 4.1580 0.04 1 335 31 31 LEU HB2 H 2.1350 0.04 1 336 31 31 LEU HB3 H 1.6880 0.04 1 337 31 31 LEU HG H 1.8310 0.04 1 338 31 31 LEU HD1 H 1.2430 0.04 2 339 31 31 LEU HD2 H 1.1090 0.04 2 340 31 31 LEU C C 177.6540 0.4 1 341 31 31 LEU CA C 59.7040 0.4 1 342 31 31 LEU CB C 43.2020 0.4 1 343 31 31 LEU CG C 28.6690 0.4 1 344 31 31 LEU CD1 C 24.6820 0.4 1 345 31 31 LEU CD2 C 29.1390 0.4 1 346 31 31 LEU N N 120.4210 0.4 1 347 32 32 SER H H 8.8450 0.04 1 348 32 32 SER HA H 4.1500 0.04 1 349 32 32 SER HB3 H 4.0820 0.04 1 350 32 32 SER C C 176.7030 0.4 1 351 32 32 SER CA C 62.8000 0.4 1 352 32 32 SER CB C 64.0840 0.4 1 353 32 32 SER N N 112.8510 0.4 1 354 33 33 SER H H 7.7850 0.04 1 355 33 33 SER HA H 4.2000 0.04 1 356 33 33 SER HB2 H 3.9760 0.04 1 357 33 33 SER HB3 H 4.0920 0.04 1 358 33 33 SER C C 176.0160 0.4 1 359 33 33 SER CA C 63.8870 0.4 1 360 33 33 SER CB C 63.5630 0.4 1 361 33 33 SER N N 116.2360 0.4 1 362 34 34 ILE H H 7.9810 0.04 1 363 34 34 ILE HA H 4.1580 0.04 1 364 34 34 ILE HB H 2.1960 0.04 1 365 34 34 ILE HG12 H 0.8600 0.04 1 366 34 34 ILE HG13 H 0.9840 0.04 1 367 34 34 ILE HG2 H 0.9860 0.04 1 368 34 34 ILE HD1 H 0.2380 0.04 1 369 34 34 ILE C C 179.6040 0.4 1 370 34 34 ILE CA C 63.9740 0.4 1 371 34 34 ILE CB C 37.6920 0.4 1 372 34 34 ILE CG1 C 28.8040 0.4 1 373 34 34 ILE CG2 C 18.7550 0.4 1 374 34 34 ILE CD1 C 12.3030 0.4 1 375 34 34 ILE N N 124.0180 0.4 1 376 35 35 GLU H H 8.5460 0.04 1 377 35 35 GLU HA H 4.0120 0.04 1 378 35 35 GLU HB2 H 2.0970 0.04 1 379 35 35 GLU HB3 H 2.2080 0.04 1 380 35 35 GLU HG2 H 2.2240 0.04 1 381 35 35 GLU HG3 H 2.6870 0.04 1 382 35 35 GLU C C 177.6000 0.4 1 383 35 35 GLU CA C 62.2760 0.4 1 384 35 35 GLU CB C 31.3440 0.4 1 385 35 35 GLU CG C 38.6550 0.4 1 386 35 35 GLU N N 121.5920 0.4 1 387 36 36 ARG H H 7.7690 0.04 1 388 36 36 ARG HA H 4.4040 0.04 1 389 36 36 ARG HB2 H 1.7670 0.04 1 390 36 36 ARG HB3 H 2.2180 0.04 1 391 36 36 ARG HG2 H 1.7950 0.04 1 392 36 36 ARG HG3 H 2.0220 0.04 1 393 36 36 ARG HD3 H 3.2700 0.04 1 394 36 36 ARG C C 175.1510 0.4 1 395 36 36 ARG CA C 57.4890 0.4 1 396 36 36 ARG CB C 32.0050 0.4 1 397 36 36 ARG CG C 30.1320 0.4 1 398 36 36 ARG CD C 45.0500 0.4 1 399 36 36 ARG N N 115.3550 0.4 1 400 37 37 ASN H H 8.2170 0.04 1 401 37 37 ASN HA H 4.5540 0.04 1 402 37 37 ASN HB2 H 3.0800 0.04 1 403 37 37 ASN HB3 H 3.1810 0.04 1 404 37 37 ASN C C 174.0980 0.4 1 405 37 37 ASN CA C 55.9550 0.4 1 406 37 37 ASN CB C 38.6270 0.4 1 407 37 37 ASN N N 115.3810 0.4 1 408 38 38 LEU H H 8.3030 0.04 1 409 38 38 LEU HA H 4.4590 0.04 1 410 38 38 LEU HB2 H 1.7230 0.04 1 411 38 38 LEU HB3 H 1.8100 0.04 1 412 38 38 LEU HG H 1.6780 0.04 1 413 38 38 LEU HD1 H 1.0250 0.04 2 414 38 38 LEU HD2 H 0.9690 0.04 2 415 38 38 LEU C C 177.1640 0.4 1 416 38 38 LEU CA C 57.1320 0.4 1 417 38 38 LEU CB C 43.3360 0.4 1 418 38 38 LEU CG C 28.3490 0.4 1 419 38 38 LEU CD1 C 26.4080 0.4 1 420 38 38 LEU CD2 C 23.7650 0.4 1 421 38 38 LEU N N 117.7010 0.4 1 422 39 39 GLN H H 7.2350 0.04 1 423 39 39 GLN HA H 4.6330 0.04 1 424 39 39 GLN HB2 H 1.6800 0.04 1 425 39 39 GLN HB3 H 1.9310 0.04 1 426 39 39 GLN HG2 H 2.0720 0.04 1 427 39 39 GLN HG3 H 2.2440 0.04 1 428 39 39 GLN C C 174.9740 0.4 1 429 39 39 GLN CA C 55.7130 0.4 1 430 39 39 GLN CB C 31.9220 0.4 1 431 39 39 GLN CG C 35.5840 0.4 1 432 39 39 GLN N N 118.6650 0.4 1 433 40 40 THR H H 8.4210 0.04 1 434 40 40 THR HA H 4.5040 0.04 1 435 40 40 THR HB H 4.5160 0.04 1 436 40 40 THR HG2 H 1.2130 0.04 1 437 40 40 THR C C 173.4300 0.4 1 438 40 40 THR CA C 62.4880 0.4 1 439 40 40 THR CB C 71.3210 0.4 1 440 40 40 THR CG2 C 22.6810 0.4 1 441 40 40 THR N N 114.3280 0.4 1 442 41 41 ASN H H 8.7660 0.04 1 443 41 41 ASN HA H 5.2260 0.04 1 444 41 41 ASN HB2 H 2.7690 0.04 1 445 41 41 ASN HB3 H 2.9650 0.04 1 446 41 41 ASN C C 171.5530 0.4 1 447 41 41 ASN CA C 53.1980 0.4 1 448 41 41 ASN CB C 40.5650 0.4 1 449 41 41 ASN N N 119.7590 0.4 1 450 42 42 PRO HA H 4.5990 0.04 1 451 42 42 PRO HB2 H 2.0990 0.04 1 452 42 42 PRO HB3 H 2.1320 0.04 1 453 42 42 PRO HG2 H 1.9090 0.04 1 454 42 42 PRO HG3 H 2.1650 0.04 1 455 42 42 PRO HD2 H 3.4750 0.04 1 456 42 42 PRO HD3 H 3.8620 0.04 1 457 42 42 PRO C C 175.3270 0.4 1 458 42 42 PRO CA C 63.9250 0.4 1 459 42 42 PRO CB C 34.1200 0.4 1 460 42 42 PRO CG C 29.1390 0.4 1 461 42 42 PRO CD C 51.6980 0.4 1 462 43 43 SER H H 8.3190 0.04 1 463 43 43 SER HA H 4.6000 0.04 1 464 43 43 SER HB2 H 4.2000 0.04 1 465 43 43 SER HB3 H 4.2380 0.04 1 466 43 43 SER C C 175.1500 0.4 1 467 43 43 SER CA C 58.7960 0.4 1 468 43 43 SER CB C 66.0530 0.4 1 469 43 43 SER N N 116.3070 0.4 1 470 44 44 ILE H H 8.8840 0.04 1 471 44 44 ILE HA H 4.1660 0.04 1 472 44 44 ILE HB H 2.1000 0.04 1 473 44 44 ILE HG12 H 1.6250 0.04 1 474 44 44 ILE HG13 H 1.6550 0.04 1 475 44 44 ILE HG2 H 1.1240 0.04 1 476 44 44 ILE HD1 H 1.0630 0.04 1 477 44 44 ILE C C 177.0640 0.4 1 478 44 44 ILE CA C 63.9720 0.4 1 479 44 44 ILE CB C 38.8070 0.4 1 480 44 44 ILE CG1 C 30.3110 0.4 1 481 44 44 ILE CG2 C 19.7640 0.4 1 482 44 44 ILE CD1 C 14.1980 0.4 1 483 44 44 ILE N N 123.4230 0.4 1 484 45 45 GLN H H 8.4050 0.04 1 485 45 45 GLN HA H 4.2780 0.04 1 486 45 45 GLN HB2 H 2.1430 0.04 1 487 45 45 GLN HB3 H 2.2580 0.04 1 488 45 45 GLN HG3 H 2.6110 0.04 1 489 45 45 GLN C C 178.2670 0.4 1 490 45 45 GLN CA C 61.1110 0.4 1 491 45 45 GLN CB C 29.3740 0.4 1 492 45 45 GLN CG C 35.9970 0.4 1 493 45 45 GLN N N 120.8920 0.4 1 494 46 46 PHE H H 7.9180 0.04 1 495 46 46 PHE HA H 4.2860 0.04 1 496 46 46 PHE HB2 H 3.4800 0.04 1 497 46 46 PHE HB3 H 3.5950 0.04 1 498 46 46 PHE HD1 H 7.4200 0.04 3 499 46 46 PHE HD2 H 7.4200 0.04 3 500 46 46 PHE HE1 H 7.2360 0.04 3 501 46 46 PHE HE2 H 7.2360 0.04 3 502 46 46 PHE C C 176.4660 0.4 1 503 46 46 PHE CA C 62.5930 0.4 1 504 46 46 PHE CB C 40.1450 0.4 1 505 46 46 PHE CD1 C 134.3980 0.4 1 506 46 46 PHE CD2 C 134.3980 0.4 1 507 46 46 PHE CE1 C 131.8980 0.4 1 508 46 46 PHE CE2 C 131.8980 0.4 1 509 46 46 PHE N N 121.2060 0.4 1 510 47 47 LEU H H 8.1940 0.04 1 511 47 47 LEU HA H 3.8650 0.04 1 512 47 47 LEU HB2 H 1.4520 0.04 1 513 47 47 LEU HB3 H 2.2920 0.04 1 514 47 47 LEU HG H 2.1830 0.04 1 515 47 47 LEU HD1 H 1.0630 0.04 2 516 47 47 LEU HD2 H 1.0380 0.04 2 517 47 47 LEU C C 179.5040 0.4 1 518 47 47 LEU CA C 59.3610 0.4 1 519 47 47 LEU CB C 43.4940 0.4 1 520 47 47 LEU CG C 28.5530 0.4 1 521 47 47 LEU CD1 C 27.9670 0.4 1 522 47 47 LEU CD2 C 24.7450 0.4 1 523 47 47 LEU N N 119.3900 0.4 1 524 48 48 GLU H H 9.1510 0.04 1 525 48 48 GLU HA H 3.8930 0.04 1 526 48 48 GLU HB2 H 2.1250 0.04 1 527 48 48 GLU HB3 H 2.3660 0.04 1 528 48 48 GLU HG2 H 2.3190 0.04 1 529 48 48 GLU HG3 H 2.6470 0.04 1 530 48 48 GLU C C 179.1120 0.4 1 531 48 48 GLU CA C 61.2950 0.4 1 532 48 48 GLU CB C 31.1900 0.4 1 533 48 48 GLU CG C 38.4480 0.4 1 534 48 48 GLU N N 121.8980 0.4 1 535 49 49 LYS H H 7.8320 0.04 1 536 49 49 LYS HA H 4.1900 0.04 1 537 49 49 LYS HB2 H 1.9050 0.04 1 538 49 49 LYS HB3 H 2.1400 0.04 1 539 49 49 LYS HG2 H 1.6350 0.04 1 540 49 49 LYS HG3 H 1.8430 0.04 1 541 49 49 LYS HD3 H 1.7500 0.04 1 542 49 49 LYS HE2 H 3.0580 0.04 1 543 49 49 LYS HE3 H 3.0960 0.04 1 544 49 49 LYS C C 179.2590 0.4 1 545 49 49 LYS CA C 60.7870 0.4 1 546 49 49 LYS CB C 33.8270 0.4 1 547 49 49 LYS CG C 27.2480 0.4 1 548 49 49 LYS CD C 30.2740 0.4 1 549 49 49 LYS CE C 43.5880 0.4 1 550 49 49 LYS N N 120.5250 0.4 1 551 50 50 VAL H H 8.0120 0.04 1 552 50 50 VAL HA H 3.6080 0.04 1 553 50 50 VAL HB H 1.7900 0.04 1 554 50 50 VAL HG1 H 0.5810 0.04 2 555 50 50 VAL HG2 H 0.7570 0.04 2 556 50 50 VAL C C 177.3780 0.4 1 557 50 50 VAL CA C 67.5180 0.4 1 558 50 50 VAL CB C 33.2410 0.4 1 559 50 50 VAL CG1 C 23.8660 0.4 1 560 50 50 VAL CG2 C 23.4840 0.4 1 561 50 50 VAL N N 116.4300 0.4 1 562 51 51 SER H H 8.4440 0.04 1 563 51 51 SER HA H 4.0970 0.04 1 564 51 51 SER HB2 H 3.8620 0.04 1 565 51 51 SER HB3 H 3.9700 0.04 1 566 51 51 SER C C 175.8150 0.4 1 567 51 51 SER CA C 63.5960 0.4 1 568 51 51 SER CB C 63.7820 0.4 1 569 51 51 SER N N 117.2020 0.4 1 570 52 52 ALA H H 7.4230 0.04 1 571 52 52 ALA HA H 4.3490 0.04 1 572 52 52 ALA HB H 1.6520 0.04 1 573 52 52 ALA C C 180.1800 0.4 1 574 52 52 ALA CA C 56.3850 0.4 1 575 52 52 ALA CB C 19.4630 0.4 1 576 52 52 ALA N N 122.2380 0.4 1 577 53 53 VAL H H 7.2510 0.04 1 578 53 53 VAL HA H 4.0540 0.04 1 579 53 53 VAL HB H 2.1180 0.04 1 580 53 53 VAL HG1 H 0.9680 0.04 2 581 53 53 VAL HG2 H 1.0800 0.04 2 582 53 53 VAL C C 176.6030 0.4 1 583 53 53 VAL CA C 65.7080 0.4 1 584 53 53 VAL CB C 33.4700 0.4 1 585 53 53 VAL CG1 C 24.4520 0.4 1 586 53 53 VAL CG2 C 23.7940 0.4 1 587 53 53 VAL N N 115.8530 0.4 1 588 54 54 LEU H H 7.8530 0.04 1 589 54 54 LEU HA H 4.2640 0.04 1 590 54 54 LEU HB2 H 1.5800 0.04 1 591 54 54 LEU HB3 H 1.8290 0.04 1 592 54 54 LEU HG H 2.0100 0.04 1 593 54 54 LEU HD1 H 0.9290 0.04 2 594 54 54 LEU HD2 H 0.9520 0.04 2 595 54 54 LEU C C 174.2710 0.4 1 596 54 54 LEU CA C 56.1700 0.4 1 597 54 54 LEU CB C 44.1880 0.4 1 598 54 54 LEU CG C 27.3810 0.4 1 599 54 54 LEU CD1 C 27.6740 0.4 1 600 54 54 LEU CD2 C 24.2870 0.4 1 601 54 54 LEU N N 117.4400 0.4 1 602 55 55 ASP H H 7.9690 0.04 1 603 55 55 ASP HA H 4.4030 0.04 1 604 55 55 ASP HB2 H 2.6530 0.04 1 605 55 55 ASP HB3 H 3.2230 0.04 1 606 55 55 ASP C C 174.4360 0.4 1 607 55 55 ASP CA C 56.9710 0.4 1 608 55 55 ASP CB C 41.1510 0.4 1 609 55 55 ASP N N 116.7790 0.4 1 610 56 56 VAL H H 7.6750 0.04 1 611 56 56 VAL HA H 4.6140 0.04 1 612 56 56 VAL HB H 1.7950 0.04 1 613 56 56 VAL HG1 H 0.4980 0.04 2 614 56 56 VAL HG2 H 0.4620 0.04 2 615 56 56 VAL C C 174.3760 0.4 1 616 56 56 VAL CA C 60.3260 0.4 1 617 56 56 VAL CB C 36.7560 0.4 1 618 56 56 VAL CG1 C 20.1100 0.4 1 619 56 56 VAL CG2 C 22.2050 0.4 1 620 56 56 VAL N N 112.2310 0.4 1 621 57 57 SER H H 8.3420 0.04 1 622 57 57 SER HA H 4.6020 0.04 1 623 57 57 SER HB2 H 4.0500 0.04 1 624 57 57 SER HB3 H 4.2820 0.04 1 625 57 57 SER C C 175.6370 0.4 1 626 57 57 SER CA C 58.5930 0.4 1 627 57 57 SER CB C 65.7600 0.4 1 628 57 57 SER N N 118.0180 0.4 1 629 58 58 VAL H H 9.0180 0.04 1 630 58 58 VAL HA H 3.6890 0.04 1 631 58 58 VAL HB H 2.1220 0.04 1 632 58 58 VAL HG1 H 0.9490 0.04 2 633 58 58 VAL HG2 H 1.0680 0.04 2 634 58 58 VAL C C 177.3380 0.4 1 635 58 58 VAL CA C 68.2100 0.4 1 636 58 58 VAL CB C 33.1680 0.4 1 637 58 58 VAL CG1 C 22.6940 0.4 1 638 58 58 VAL CG2 C 24.4510 0.4 1 639 58 58 VAL N N 125.1680 0.4 1 640 59 59 HIS H H 8.1460 0.04 1 641 59 59 HIS HA H 4.3040 0.04 1 642 59 59 HIS HB2 H 3.2270 0.04 1 643 59 59 HIS HB3 H 3.2780 0.04 1 644 59 59 HIS HD2 H 7.2380 0.04 1 645 59 59 HIS C C 176.6800 0.4 1 646 59 59 HIS CA C 60.8220 0.4 1 647 59 59 HIS CB C 30.7020 0.4 1 648 59 59 HIS CD2 C 121.2800 0.4 1 649 59 59 HIS N N 116.8320 0.4 1 650 60 60 THR H H 7.8340 0.04 1 651 60 60 THR HA H 4.1250 0.04 1 652 60 60 THR HB H 4.3150 0.04 1 653 60 60 THR HG2 H 1.2540 0.04 1 654 60 60 THR C C 176.0010 0.4 1 655 60 60 THR CA C 67.1250 0.4 1 656 60 60 THR CB C 69.9220 0.4 1 657 60 60 THR CG2 C 23.8660 0.4 1 658 60 60 THR N N 117.4460 0.4 1 659 61 61 LEU H H 7.6430 0.04 1 660 61 61 LEU HA H 4.1480 0.04 1 661 61 61 LEU HB2 H 1.5320 0.04 1 662 61 61 LEU HB3 H 2.0990 0.04 1 663 61 61 LEU HG H 1.8220 0.04 1 664 61 61 LEU HD1 H 0.8490 0.04 2 665 61 61 LEU HD2 H 0.7980 0.04 2 666 61 61 LEU C C 176.7640 0.4 1 667 61 61 LEU CA C 58.7790 0.4 1 668 61 61 LEU CB C 43.2840 0.4 1 669 61 61 LEU CG C 27.9050 0.4 1 670 61 61 LEU CD1 C 27.7410 0.4 1 671 61 61 LEU CD2 C 24.7450 0.4 1 672 61 61 LEU N N 120.1390 0.4 1 673 62 62 LEU H H 7.7340 0.04 1 674 62 62 LEU HA H 4.2960 0.04 1 675 62 62 LEU HB2 H 1.7310 0.04 1 676 62 62 LEU HB3 H 1.8020 0.04 1 677 62 62 LEU HG H 1.8170 0.04 1 678 62 62 LEU HD1 H 0.9270 0.04 2 679 62 62 LEU HD2 H 0.9690 0.04 2 680 62 62 LEU C C 176.9520 0.4 1 681 62 62 LEU CA C 57.0730 0.4 1 682 62 62 LEU CB C 45.0110 0.4 1 683 62 62 LEU CG C 28.5530 0.4 1 684 62 62 LEU CD1 C 26.7950 0.4 1 685 62 62 LEU CD2 C 24.5460 0.4 1 686 62 62 LEU N N 116.5140 0.4 1 687 63 63 ASP H H 7.8400 0.04 1 688 63 63 ASP HA H 4.5990 0.04 1 689 63 63 ASP HB2 H 2.6820 0.04 1 690 63 63 ASP HB3 H 2.9390 0.04 1 691 63 63 ASP C C 175.7240 0.4 1 692 63 63 ASP CA C 56.3870 0.4 1 693 63 63 ASP CB C 42.6160 0.4 1 694 63 63 ASP N N 120.0230 0.4 1 695 64 64 GLU H H 8.4130 0.04 1 696 64 64 GLU HA H 4.4140 0.04 1 697 64 64 GLU HB2 H 2.0720 0.04 1 698 64 64 GLU HB3 H 2.2090 0.04 1 699 64 64 GLU HG2 H 2.3960 0.04 1 700 64 64 GLU HG3 H 2.3840 0.04 1 701 64 64 GLU C C 176.2160 0.4 1 702 64 64 GLU CA C 57.7780 0.4 1 703 64 64 GLU CB C 31.8770 0.4 1 704 64 64 GLU CG C 37.3250 0.4 1 705 64 64 GLU N N 122.7390 0.4 1 706 65 65 LYS H H 8.4220 0.04 1 707 65 65 LYS HA H 4.4030 0.04 1 708 65 65 LYS HB2 H 1.9070 0.04 1 709 65 65 LYS HB3 H 1.9240 0.04 1 710 65 65 LYS HG2 H 1.5000 0.04 1 711 65 65 LYS HG3 H 1.5480 0.04 1 712 65 65 LYS HD3 H 1.8070 0.04 1 713 65 65 LYS HE3 H 3.1140 0.04 1 714 65 65 LYS C C 176.0220 0.4 1 715 65 65 LYS CA C 57.3350 0.4 1 716 65 65 LYS CB C 34.3200 0.4 1 717 65 65 LYS CG C 26.2610 0.4 1 718 65 65 LYS CD C 30.1280 0.4 1 719 65 65 LYS CE C 43.3110 0.4 1 720 65 65 LYS N N 122.4220 0.4 1 721 66 66 HIS H H 8.5780 0.04 1 722 66 66 HIS HA H 4.7970 0.04 1 723 66 66 HIS HB2 H 3.2350 0.04 1 724 66 66 HIS HB3 H 3.3500 0.04 1 725 66 66 HIS HD2 H 7.3110 0.04 1 726 66 66 HIS C C 174.3620 0.4 1 727 66 66 HIS CA C 56.9210 0.4 1 728 66 66 HIS CB C 31.3590 0.4 1 729 66 66 HIS CD2 C 121.7660 0.4 1 730 66 66 HIS N N 121.1050 0.4 1 731 67 67 GLU H H 8.6680 0.04 1 732 67 67 GLU HA H 4.4960 0.04 1 733 67 67 GLU HB2 H 2.0790 0.04 1 734 67 67 GLU HB3 H 2.2100 0.04 1 735 67 67 GLU HG3 H 2.3850 0.04 1 736 67 67 GLU C C 176.2450 0.4 1 737 67 67 GLU CA C 58.2470 0.4 1 738 67 67 GLU CB C 32.0170 0.4 1 739 67 67 GLU CG C 37.9380 0.4 1 740 67 67 GLU N N 123.2400 0.4 1 741 68 68 THR H H 8.3110 0.04 1 742 68 68 THR HA H 4.4930 0.04 1 743 68 68 THR HB H 4.3890 0.04 1 744 68 68 THR HG2 H 1.3210 0.04 1 745 68 68 THR C C 173.4050 0.4 1 746 68 68 THR CA C 63.0970 0.4 1 747 68 68 THR CB C 71.3380 0.4 1 748 68 68 THR CG2 C 23.1360 0.4 1 749 68 68 THR N N 115.2210 0.4 1 750 69 69 GLU H H 8.0830 0.04 1 751 69 69 GLU HA H 4.2730 0.04 1 752 69 69 GLU HB2 H 2.0330 0.04 1 753 69 69 GLU HB3 H 2.1870 0.04 1 754 69 69 GLU HG3 H 2.3350 0.04 1 755 69 69 GLU C C 180.7010 0.4 1 756 69 69 GLU CA C 59.5010 0.4 1 757 69 69 GLU CB C 32.5050 0.4 1 758 69 69 GLU CG C 38.4320 0.4 1 759 69 69 GLU N N 128.7490 0.4 1 stop_ save_