data_36220 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the N-terminal domain of the anti-sigma factor RsgI1 from Clostridium thermocellum ; _BMRB_accession_number 36220 _BMRB_flat_file_name bmr36220.str _Entry_type original _Submission_date 2018-12-04 _Accession_date 2019-05-13 _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 Wei Z. . . 2 Feng Y. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 337 "13C chemical shifts" 243 "15N chemical shifts" 62 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-19 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 36221 'Solution structure of the Sigma-anti-sigma factor complex RsgI1N-SigI1C from Clostridium thermocellum' stop_ _Original_release_date 2019-05-13 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Alternative sigma I/anti-sigma I factors represent a unique form of bacterial sigma/anti-sigma complex ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31106374 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wei Z. . . 2 Chen C. . . 3 Liu Y. J. . 4 Dong S. . . 5 Li J. . . 6 Qi K. . . 7 Liu S. . . 8 Ding X. . . 9 Ora L. O. . 10 Munoz-Gutierrez I. . . 11 Li Y. . . 12 Yao H. . . 13 Lamed R. . . 14 Bayer E. A. . 15 Cui Q. . . 16 Feng Y. . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full 'Nucleic Acids Research' _Journal_volume 47 _Journal_issue 11 _Journal_ASTM NARHAD _Journal_ISSN 1362-4962 _Journal_CSD 0389 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5988 _Page_last 5997 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Anti-sigma-I factor RsgI1' _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 entity_1 _Molecular_mass 6170.172 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 53 _Mol_residue_sequence ; SMNRLGIIYEIQGMKAVVLT SEGEFLIIRRRKDMKVGQQV SFENEDIYNVRGK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . SER 2 1 MET 3 2 ASN 4 3 ARG 5 4 LEU 6 5 GLY 7 6 ILE 8 7 ILE 9 8 TYR 10 9 GLU 11 10 ILE 12 11 GLN 13 12 GLY 14 13 MET 15 14 LYS 16 15 ALA 17 16 VAL 18 17 VAL 19 18 LEU 20 19 THR 21 20 SER 22 21 GLU 23 22 GLY 24 23 GLU 25 24 PHE 26 25 LEU 27 26 ILE 28 27 ILE 29 28 ARG 30 29 ARG 31 30 ARG 32 31 LYS 33 32 ASP 34 33 MET 35 34 LYS 36 35 VAL 37 36 GLY 38 37 GLN 39 38 GLN 40 39 VAL 41 40 SER 42 41 PHE 43 42 GLU 44 43 ASN 45 44 GLU 46 45 ASP 47 46 ILE 48 47 TYR 49 48 ASN 50 49 VAL 51 50 ARG 52 51 GLY 53 52 LYS 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 _ATCC_number _Gene_mnemonic $entity_1 'Ruminiclostridium thermocellum' 203119 Bacteria . Hungateiclostridium 'Hungateiclostridium thermocellum' 'ATCC 27405' 27405 Cthe_0059 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 . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.0 mM [U-13C; U-15N] RsgI1 N-terminal domain, 20 mM Bis-Tris, 50 mM sodium chloride, 2 mM EDTA, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '[U-13C; U-15N]' Bis-Tris 20 mM 'natural abundance' EDTA 2 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _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 AvanceIII _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHANH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _Sample_label $sample_1 save_ save_3D_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CCH-COSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-COSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.2 . pH pressure 1 . atm temperature 298 . 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 . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D HN(CA)CO' '3D CBCA(CO)NH' '3D HBHANH' '3D HNCA' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D CCH-TOCSY' '3D CCH-COSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aromatic' '3D 1H-13C NOESY aliphatic' stop_ loop_ _Sample_label $sample_1 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 1 2 MET HA H 4.4490 0.02 1 2 1 2 MET HB2 H 1.9970 0.02 2 3 1 2 MET HB3 H 2.0550 0.02 2 4 1 2 MET HG2 H 2.5750 0.02 2 5 1 2 MET HG3 H 2.5410 0.02 2 6 1 2 MET HE H 2.1060 0.02 1 7 1 2 MET C C 175.2650 0.3 1 8 1 2 MET CA C 55.6550 0.3 1 9 1 2 MET CB C 32.6920 0.3 1 10 1 2 MET CG C 31.9880 0.3 1 11 1 2 MET CE C 18.0740 0.3 1 12 2 3 ASN H H 8.4560 0.02 1 13 2 3 ASN HA H 4.6000 0.02 1 14 2 3 ASN HB2 H 2.6490 0.02 2 15 2 3 ASN HB3 H 2.6490 0.02 2 16 2 3 ASN HD21 H 7.4430 0.02 2 17 2 3 ASN HD22 H 6.8160 0.02 2 18 2 3 ASN C C 174.5730 0.3 1 19 2 3 ASN CA C 53.5090 0.3 1 20 2 3 ASN CB C 39.1240 0.3 1 21 2 3 ASN N N 120.4160 0.2 1 22 2 3 ASN ND2 N 112.3200 0.2 1 23 3 4 ARG H H 8.2730 0.02 1 24 3 4 ARG HA H 4.1900 0.02 1 25 3 4 ARG HB2 H 0.4450 0.02 2 26 3 4 ARG HB3 H 1.2070 0.02 2 27 3 4 ARG HG2 H 1.3630 0.02 2 28 3 4 ARG HG3 H 1.3320 0.02 2 29 3 4 ARG HD2 H 3.0350 0.02 2 30 3 4 ARG HD3 H 2.9240 0.02 2 31 3 4 ARG HE H 7.3350 0.02 1 32 3 4 ARG C C 173.7760 0.3 1 33 3 4 ARG CA C 54.8650 0.3 1 34 3 4 ARG CB C 31.7300 0.3 1 35 3 4 ARG CG C 26.8920 0.3 1 36 3 4 ARG CD C 43.5410 0.3 1 37 3 4 ARG N N 121.3000 0.2 1 38 3 4 ARG NE N 84.1300 0.2 1 39 4 5 LEU H H 7.9980 0.02 1 40 4 5 LEU HA H 5.4020 0.02 1 41 4 5 LEU HB2 H 1.4600 0.02 2 42 4 5 LEU HB3 H 1.5880 0.02 2 43 4 5 LEU HG H 1.5420 0.02 1 44 4 5 LEU HD1 H 0.8350 0.02 2 45 4 5 LEU HD2 H 0.7920 0.02 2 46 4 5 LEU C C 177.9740 0.3 1 47 4 5 LEU CA C 53.4840 0.3 1 48 4 5 LEU CB C 45.9570 0.3 1 49 4 5 LEU CG C 26.8920 0.3 1 50 4 5 LEU CD1 C 24.9660 0.3 2 51 4 5 LEU CD2 C 24.0600 0.3 2 52 4 5 LEU N N 119.7080 0.2 1 53 5 6 GLY H H 8.7580 0.02 1 54 5 6 GLY HA2 H 3.6530 0.02 2 55 5 6 GLY HA3 H 4.6300 0.02 2 56 5 6 GLY C C 170.6440 0.3 1 57 5 6 GLY CA C 45.8330 0.3 1 58 5 6 GLY N N 107.4890 0.2 1 59 6 7 ILE H H 8.4570 0.02 1 60 6 7 ILE HA H 5.0480 0.02 1 61 6 7 ILE HB H 1.7750 0.02 1 62 6 7 ILE HG12 H 1.5790 0.02 2 63 6 7 ILE HG13 H 1.1710 0.02 2 64 6 7 ILE HG2 H 0.8220 0.02 1 65 6 7 ILE HD1 H 0.8640 0.02 1 66 6 7 ILE C C 176.6680 0.3 1 67 6 7 ILE CA C 58.6850 0.3 1 68 6 7 ILE CB C 41.0100 0.3 1 69 6 7 ILE CG1 C 27.7980 0.3 1 70 6 7 ILE CG2 C 17.3770 0.3 1 71 6 7 ILE CD1 C 12.6200 0.3 1 72 6 7 ILE N N 119.6600 0.2 1 73 7 8 ILE H H 8.7060 0.02 1 74 7 8 ILE HA H 4.1470 0.02 1 75 7 8 ILE HB H 2.3120 0.02 1 76 7 8 ILE HG12 H 1.6960 0.02 2 77 7 8 ILE HG13 H 1.1640 0.02 2 78 7 8 ILE HG2 H 0.7380 0.02 1 79 7 8 ILE HD1 H 0.8550 0.02 1 80 7 8 ILE C C 175.6310 0.3 1 81 7 8 ILE CA C 62.4880 0.3 1 82 7 8 ILE CB C 36.2590 0.3 1 83 7 8 ILE CG1 C 27.6840 0.3 1 84 7 8 ILE CG2 C 18.3970 0.3 1 85 7 8 ILE CD1 C 12.5070 0.3 1 86 7 8 ILE N N 125.1540 0.2 1 87 8 9 TYR H H 9.9400 0.02 1 88 8 9 TYR HA H 4.5760 0.02 1 89 8 9 TYR HB2 H 2.9200 0.02 2 90 8 9 TYR HB3 H 2.9990 0.02 2 91 8 9 TYR HD1 H 7.1530 0.02 3 92 8 9 TYR HD2 H 7.1530 0.02 3 93 8 9 TYR HE1 H 6.8430 0.02 3 94 8 9 TYR HE2 H 6.8430 0.02 3 95 8 9 TYR C C 175.0400 0.3 1 96 8 9 TYR CA C 59.6930 0.3 1 97 8 9 TYR CB C 41.7400 0.3 1 98 8 9 TYR CD1 C 132.8470 0.3 3 99 8 9 TYR CD2 C 132.8470 0.3 3 100 8 9 TYR CE1 C 118.7720 0.3 3 101 8 9 TYR CE2 C 118.7720 0.3 3 102 8 9 TYR N N 134.3900 0.2 1 103 9 10 GLU H H 7.7820 0.02 1 104 9 10 GLU HA H 4.4370 0.02 1 105 9 10 GLU HB2 H 1.8290 0.02 2 106 9 10 GLU HB3 H 2.0010 0.02 2 107 9 10 GLU HG2 H 2.0830 0.02 2 108 9 10 GLU HG3 H 2.1910 0.02 2 109 9 10 GLU C C 173.7130 0.3 1 110 9 10 GLU CA C 55.9140 0.3 1 111 9 10 GLU CB C 34.0850 0.3 1 112 9 10 GLU CG C 36.6530 0.3 1 113 9 10 GLU N N 116.1990 0.2 1 114 10 11 ILE H H 8.8780 0.02 1 115 10 11 ILE HA H 4.4470 0.02 1 116 10 11 ILE HB H 1.6570 0.02 1 117 10 11 ILE HG12 H 1.4510 0.02 2 118 10 11 ILE HG13 H 0.8550 0.02 2 119 10 11 ILE HG2 H 0.8190 0.02 1 120 10 11 ILE HD1 H 0.6970 0.02 1 121 10 11 ILE C C 174.7990 0.3 1 122 10 11 ILE CA C 60.9530 0.3 1 123 10 11 ILE CB C 39.9750 0.3 1 124 10 11 ILE CG1 C 27.8610 0.3 1 125 10 11 ILE CG2 C 17.3490 0.3 1 126 10 11 ILE CD1 C 13.3350 0.3 1 127 10 11 ILE N N 124.6230 0.2 1 128 11 12 GLN H H 8.6510 0.02 1 129 11 12 GLN HA H 4.5760 0.02 1 130 11 12 GLN HB2 H 1.8080 0.02 2 131 11 12 GLN HB3 H 1.9470 0.02 2 132 11 12 GLN HG2 H 2.2090 0.02 2 133 11 12 GLN HG3 H 2.1680 0.02 2 134 11 12 GLN HE21 H 7.5170 0.02 2 135 11 12 GLN HE22 H 6.6160 0.02 2 136 11 12 GLN C C 175.6460 0.3 1 137 11 12 GLN CA C 54.2000 0.3 1 138 11 12 GLN CB C 30.4030 0.3 1 139 11 12 GLN CG C 33.2130 0.3 1 140 11 12 GLN N N 127.4350 0.2 1 141 11 12 GLN NE2 N 110.9100 0.2 1 142 12 13 GLY H H 8.9780 0.02 1 143 12 13 GLY HA2 H 3.6100 0.02 2 144 12 13 GLY HA3 H 3.9320 0.02 2 145 12 13 GLY C C 174.7500 0.3 1 146 12 13 GLY CA C 47.6140 0.3 1 147 12 13 GLY N N 115.9560 0.2 1 148 13 14 MET H H 8.9160 0.02 1 149 13 14 MET HA H 4.6510 0.02 1 150 13 14 MET HB2 H 1.9790 0.02 2 151 13 14 MET HB3 H 2.4300 0.02 2 152 13 14 MET HG2 H 2.5660 0.02 2 153 13 14 MET HG3 H 2.7550 0.02 2 154 13 14 MET HE H 2.0820 0.02 1 155 13 14 MET C C 175.8010 0.3 1 156 13 14 MET CA C 55.0860 0.3 1 157 13 14 MET CB C 31.4800 0.3 1 158 13 14 MET CG C 32.4580 0.3 1 159 13 14 MET CE C 16.6600 0.3 1 160 13 14 MET N N 125.2770 0.2 1 161 14 15 LYS H H 8.1610 0.02 1 162 14 15 LYS HA H 4.8870 0.02 1 163 14 15 LYS HB2 H 1.4860 0.02 2 164 14 15 LYS HB3 H 1.8180 0.02 2 165 14 15 LYS HG2 H 1.1450 0.02 2 166 14 15 LYS HG3 H 0.9580 0.02 2 167 14 15 LYS HD2 H 1.3240 0.02 2 168 14 15 LYS HD3 H 1.3240 0.02 2 169 14 15 LYS HE2 H 2.5590 0.02 2 170 14 15 LYS HE3 H 2.3870 0.02 2 171 14 15 LYS C C 173.7390 0.3 1 172 14 15 LYS CA C 55.2850 0.3 1 173 14 15 LYS CB C 35.4920 0.3 1 174 14 15 LYS CG C 24.8530 0.3 1 175 14 15 LYS CD C 29.2710 0.3 1 176 14 15 LYS CE C 41.8420 0.3 1 177 14 15 LYS N N 121.7790 0.2 1 178 15 16 ALA H H 9.0690 0.02 1 179 15 16 ALA HA H 4.9840 0.02 1 180 15 16 ALA HB H 1.0890 0.02 1 181 15 16 ALA C C 174.5960 0.3 1 182 15 16 ALA CA C 50.2240 0.3 1 183 15 16 ALA CB C 21.7950 0.3 1 184 15 16 ALA N N 123.1510 0.2 1 185 16 17 VAL H H 9.0110 0.02 1 186 16 17 VAL HA H 4.7160 0.02 1 187 16 17 VAL HB H 2.0970 0.02 1 188 16 17 VAL HG1 H 0.8680 0.02 2 189 16 17 VAL HG2 H 0.9750 0.02 2 190 16 17 VAL C C 176.0410 0.3 1 191 16 17 VAL CA C 61.6020 0.3 1 192 16 17 VAL CB C 32.8260 0.3 1 193 16 17 VAL CG1 C 20.2090 0.3 2 194 16 17 VAL CG2 C 21.5680 0.3 2 195 16 17 VAL N N 122.5480 0.2 1 196 17 18 VAL H H 9.6600 0.02 1 197 17 18 VAL HA H 4.9950 0.02 1 198 17 18 VAL HB H 1.5500 0.02 1 199 17 18 VAL HG1 H 0.5240 0.02 2 200 17 18 VAL HG2 H 0.5240 0.02 2 201 17 18 VAL C C 173.0730 0.3 1 202 17 18 VAL CA C 59.1970 0.3 1 203 17 18 VAL CB C 35.0520 0.3 1 204 17 18 VAL CG1 C 21.2280 0.3 2 205 17 18 VAL CG2 C 21.2280 0.3 2 206 17 18 VAL N N 126.8980 0.2 1 207 18 19 LEU H H 8.8390 0.02 1 208 18 19 LEU HA H 4.8340 0.02 1 209 18 19 LEU HB2 H 0.7880 0.02 2 210 18 19 LEU HB3 H 1.7110 0.02 2 211 18 19 LEU HG H 1.2390 0.02 1 212 18 19 LEU HD1 H -0.1660 0.02 2 213 18 19 LEU HD2 H 0.6340 0.02 2 214 18 19 LEU C C 178.2130 0.3 1 215 18 19 LEU CA C 52.8570 0.3 1 216 18 19 LEU CB C 43.9430 0.3 1 217 18 19 LEU CG C 25.8720 0.3 1 218 18 19 LEU CD1 C 21.4550 0.3 2 219 18 19 LEU CD2 C 25.9780 0.3 2 220 18 19 LEU N N 126.4810 0.2 1 221 19 20 THR H H 9.3330 0.02 1 222 19 20 THR HA H 4.9290 0.02 1 223 19 20 THR HB H 5.0230 0.02 1 224 19 20 THR HG2 H 1.4180 0.02 1 225 19 20 THR C C 177.1570 0.3 1 226 19 20 THR CA C 60.9840 0.3 1 227 19 20 THR CB C 71.7440 0.3 1 228 19 20 THR CG2 C 22.1340 0.3 1 229 19 20 THR N N 119.5260 0.2 1 230 20 21 SER H H 9.1330 0.02 1 231 20 21 SER HA H 4.2010 0.02 1 232 20 21 SER HB2 H 3.9220 0.02 2 233 20 21 SER HB3 H 4.0290 0.02 2 234 20 21 SER C C 175.3640 0.3 1 235 20 21 SER CA C 61.2010 0.3 1 236 20 21 SER CB C 62.7640 0.3 1 237 20 21 SER N N 117.3920 0.2 1 238 21 22 GLU H H 7.8910 0.02 1 239 21 22 GLU HA H 4.3610 0.02 1 240 21 22 GLU HB2 H 1.9040 0.02 2 241 21 22 GLU HB3 H 2.2150 0.02 2 242 21 22 GLU HG2 H 2.3590 0.02 2 243 21 22 GLU HG3 H 2.2440 0.02 2 244 21 22 GLU C C 176.6860 0.3 1 245 21 22 GLU CA C 56.8500 0.3 1 246 21 22 GLU CB C 29.2620 0.3 1 247 21 22 GLU CG C 37.0850 0.3 1 248 21 22 GLU N N 117.9050 0.2 1 249 22 23 GLY H H 8.0740 0.02 1 250 22 23 GLY HA2 H 3.3860 0.02 2 251 22 23 GLY HA3 H 4.0860 0.02 2 252 22 23 GLY C C 173.4410 0.3 1 253 22 23 GLY CA C 45.5800 0.3 1 254 22 23 GLY N N 108.0710 0.2 1 255 23 24 GLU H H 7.1450 0.02 1 256 23 24 GLU HA H 4.3940 0.02 1 257 23 24 GLU HB2 H 1.8500 0.02 2 258 23 24 GLU HB3 H 1.9470 0.02 2 259 23 24 GLU HG2 H 2.0900 0.02 2 260 23 24 GLU HG3 H 2.0900 0.02 2 261 23 24 GLU C C 174.8110 0.3 1 262 23 24 GLU CA C 54.6780 0.3 1 263 23 24 GLU CB C 31.9310 0.3 1 264 23 24 GLU CG C 36.0660 0.3 1 265 23 24 GLU N N 118.7030 0.2 1 266 24 25 PHE H H 8.6990 0.02 1 267 24 25 PHE HA H 5.5740 0.02 1 268 24 25 PHE HB2 H 2.5690 0.02 2 269 24 25 PHE HB3 H 2.8060 0.02 2 270 24 25 PHE HD1 H 6.9320 0.02 3 271 24 25 PHE HD2 H 6.9320 0.02 3 272 24 25 PHE HE1 H 6.5660 0.02 3 273 24 25 PHE HE2 H 6.5660 0.02 3 274 24 25 PHE HZ H 6.7960 0.02 1 275 24 25 PHE C C 176.0040 0.3 1 276 24 25 PHE CA C 57.1830 0.3 1 277 24 25 PHE CB C 40.2720 0.3 1 278 24 25 PHE CD1 C 131.3480 0.3 3 279 24 25 PHE CD2 C 131.3480 0.3 3 280 24 25 PHE CE1 C 131.4940 0.3 3 281 24 25 PHE CE2 C 131.4940 0.3 3 282 24 25 PHE CZ C 129.7200 0.3 1 283 24 25 PHE N N 121.5450 0.2 1 284 25 26 LEU H H 9.1880 0.02 1 285 25 26 LEU HA H 4.8010 0.02 1 286 25 26 LEU HB2 H 1.3350 0.02 2 287 25 26 LEU HB3 H 1.3350 0.02 2 288 25 26 LEU HG H 1.4860 0.02 1 289 25 26 LEU HD1 H 0.8970 0.02 2 290 25 26 LEU HD2 H 0.7920 0.02 2 291 25 26 LEU C C 174.5160 0.3 1 292 25 26 LEU CA C 52.9990 0.3 1 293 25 26 LEU CB C 46.0030 0.3 1 294 25 26 LEU CG C 27.1180 0.3 1 295 25 26 LEU CD1 C 24.5130 0.3 2 296 25 26 LEU CD2 C 26.0000 0.3 2 297 25 26 LEU N N 123.6660 0.2 1 298 26 27 ILE H H 8.5510 0.02 1 299 26 27 ILE HA H 4.9520 0.02 1 300 26 27 ILE HB H 1.9450 0.02 1 301 26 27 ILE HG12 H 1.6130 0.02 2 302 26 27 ILE HG13 H 1.0940 0.02 2 303 26 27 ILE HG2 H 0.8200 0.02 1 304 26 27 ILE HD1 H 0.8220 0.02 1 305 26 27 ILE C C 176.0250 0.3 1 306 26 27 ILE CA C 60.2000 0.3 1 307 26 27 ILE CB C 38.0080 0.3 1 308 26 27 ILE CG1 C 28.0240 0.3 1 309 26 27 ILE CG2 C 18.9630 0.3 1 310 26 27 ILE CD1 C 13.1870 0.3 1 311 26 27 ILE N N 121.3380 0.2 1 312 27 28 ILE H H 9.1960 0.02 1 313 27 28 ILE HA H 5.3160 0.02 1 314 27 28 ILE HB H 1.6680 0.02 1 315 27 28 ILE HG12 H 1.0770 0.02 2 316 27 28 ILE HG13 H 0.6850 0.02 2 317 27 28 ILE HG2 H 0.1580 0.02 1 318 27 28 ILE HD1 H 0.3280 0.02 1 319 27 28 ILE C C 175.4770 0.3 1 320 27 28 ILE CA C 58.5150 0.3 1 321 27 28 ILE CB C 42.5000 0.3 1 322 27 28 ILE CG1 C 25.3060 0.3 1 323 27 28 ILE CG2 C 16.6980 0.3 1 324 27 28 ILE CD1 C 13.9790 0.3 1 325 27 28 ILE N N 119.7790 0.2 1 326 28 29 ARG H H 8.2490 0.02 1 327 28 29 ARG HA H 4.2760 0.02 1 328 28 29 ARG HB2 H 1.8180 0.02 2 329 28 29 ARG HB3 H 1.8180 0.02 2 330 28 29 ARG HG2 H 1.7540 0.02 2 331 28 29 ARG HG3 H 1.6540 0.02 2 332 28 29 ARG HD2 H 3.2650 0.02 2 333 28 29 ARG HD3 H 3.2650 0.02 2 334 28 29 ARG HE H 7.3110 0.02 1 335 28 29 ARG C C 175.5750 0.3 1 336 28 29 ARG CA C 57.1910 0.3 1 337 28 29 ARG CB C 30.7810 0.3 1 338 28 29 ARG CG C 27.5710 0.3 1 339 28 29 ARG CD C 43.6550 0.3 1 340 28 29 ARG N N 120.1460 0.2 1 341 28 29 ARG NE N 84.3940 0.2 1 342 29 30 ARG H H 7.9310 0.02 1 343 29 30 ARG HA H 4.2330 0.02 1 344 29 30 ARG HB2 H 1.3140 0.02 2 345 29 30 ARG HB3 H 1.5500 0.02 2 346 29 30 ARG HG2 H 1.5850 0.02 2 347 29 30 ARG HG3 H 1.4270 0.02 2 348 29 30 ARG HD2 H 3.0610 0.02 2 349 29 30 ARG HD3 H 3.0610 0.02 2 350 29 30 ARG HE H 7.2610 0.02 1 351 29 30 ARG C C 175.6130 0.3 1 352 29 30 ARG CA C 56.1140 0.3 1 353 29 30 ARG CB C 31.5350 0.3 1 354 29 30 ARG CG C 27.0050 0.3 1 355 29 30 ARG CD C 44.7870 0.3 1 356 29 30 ARG N N 124.4900 0.2 1 357 29 30 ARG NE N 84.1690 0.2 1 358 30 31 ARG H H 8.1640 0.02 1 359 30 31 ARG HA H 4.7580 0.02 1 360 30 31 ARG HB2 H 1.6790 0.02 2 361 30 31 ARG HB3 H 2.1290 0.02 2 362 30 31 ARG HG2 H 1.6980 0.02 2 363 30 31 ARG HG3 H 1.7480 0.02 2 364 30 31 ARG HD2 H 3.2140 0.02 2 365 30 31 ARG HD3 H 3.3760 0.02 2 366 30 31 ARG HE H 7.7890 0.02 1 367 30 31 ARG C C 177.4230 0.3 1 368 30 31 ARG CA C 54.5400 0.3 1 369 30 31 ARG CB C 33.7600 0.3 1 370 30 31 ARG CG C 27.6160 0.3 1 371 30 31 ARG CD C 43.5410 0.3 1 372 30 31 ARG N N 126.0590 0.2 1 373 30 31 ARG NE N 84.8930 0.2 1 374 31 32 LYS H H 8.7120 0.02 1 375 31 32 LYS HA H 3.9750 0.02 1 376 31 32 LYS HB2 H 1.8090 0.02 2 377 31 32 LYS HB3 H 1.8690 0.02 2 378 31 32 LYS HG2 H 1.4520 0.02 2 379 31 32 LYS HG3 H 1.4520 0.02 2 380 31 32 LYS HD2 H 1.6920 0.02 2 381 31 32 LYS HD3 H 1.6920 0.02 2 382 31 32 LYS HE2 H 3.0090 0.02 2 383 31 32 LYS HE3 H 3.0090 0.02 2 384 31 32 LYS C C 176.6650 0.3 1 385 31 32 LYS CA C 59.2010 0.3 1 386 31 32 LYS CB C 32.7240 0.3 1 387 31 32 LYS CG C 24.5130 0.3 1 388 31 32 LYS CD C 29.6100 0.3 1 389 31 32 LYS CE C 42.0690 0.3 1 390 31 32 LYS N N 121.9010 0.2 1 391 32 33 ASP H H 8.5900 0.02 1 392 32 33 ASP HA H 4.5120 0.02 1 393 32 33 ASP HB2 H 2.7520 0.02 2 394 32 33 ASP HB3 H 2.8140 0.02 2 395 32 33 ASP C C 175.8360 0.3 1 396 32 33 ASP CA C 54.5580 0.3 1 397 32 33 ASP CB C 39.4180 0.3 1 398 32 33 ASP N N 116.6050 0.2 1 399 33 34 MET H H 7.3780 0.02 1 400 33 34 MET HA H 4.5120 0.02 1 401 33 34 MET HB2 H 1.7220 0.02 2 402 33 34 MET HB3 H 1.9260 0.02 2 403 33 34 MET HG2 H 2.4220 0.02 2 404 33 34 MET HG3 H 2.7800 0.02 2 405 33 34 MET HE H 2.1110 0.02 1 406 33 34 MET C C 175.8040 0.3 1 407 33 34 MET CA C 57.5420 0.3 1 408 33 34 MET CB C 34.3160 0.3 1 409 33 34 MET CG C 34.3200 0.3 1 410 33 34 MET CE C 18.0300 0.3 1 411 33 34 MET N N 118.0370 0.2 1 412 34 35 LYS H H 7.6520 0.02 1 413 34 35 LYS HA H 4.5010 0.02 1 414 34 35 LYS HB2 H 1.5070 0.02 2 415 34 35 LYS HB3 H 1.7650 0.02 2 416 34 35 LYS HG2 H 1.3660 0.02 2 417 34 35 LYS HG3 H 1.3660 0.02 2 418 34 35 LYS HD2 H 1.6470 0.02 2 419 34 35 LYS HD3 H 1.6470 0.02 2 420 34 35 LYS HE2 H 2.9690 0.02 2 421 34 35 LYS HE3 H 2.9690 0.02 2 422 34 35 LYS C C 174.9920 0.3 1 423 34 35 LYS CA C 54.6800 0.3 1 424 34 35 LYS CB C 36.3700 0.3 1 425 34 35 LYS CG C 24.2860 0.3 1 426 34 35 LYS CD C 29.1570 0.3 1 427 34 35 LYS CE C 42.2300 0.3 1 428 34 35 LYS N N 119.9560 0.2 1 429 35 36 VAL H H 8.5490 0.02 1 430 35 36 VAL HA H 3.2990 0.02 1 431 35 36 VAL HB H 1.8720 0.02 1 432 35 36 VAL HG1 H 0.9340 0.02 2 433 35 36 VAL HG2 H 0.8560 0.02 2 434 35 36 VAL C C 177.2660 0.3 1 435 35 36 VAL CA C 65.4220 0.3 1 436 35 36 VAL CB C 31.4380 0.3 1 437 35 36 VAL CG1 C 23.0300 0.3 2 438 35 36 VAL CG2 C 21.3800 0.3 2 439 35 36 VAL N N 121.5070 0.2 1 440 36 37 GLY H H 9.1760 0.02 1 441 36 37 GLY HA2 H 3.5460 0.02 2 442 36 37 GLY HA3 H 4.3940 0.02 2 443 36 37 GLY C C 173.8890 0.3 1 444 36 37 GLY CA C 44.7430 0.3 1 445 36 37 GLY N N 115.4550 0.2 1 446 37 38 GLN H H 7.6210 0.02 1 447 37 38 GLN HA H 4.3610 0.02 1 448 37 38 GLN HB2 H 2.1620 0.02 2 449 37 38 GLN HB3 H 2.1620 0.02 2 450 37 38 GLN HG2 H 2.4140 0.02 2 451 37 38 GLN HG3 H 2.4140 0.02 2 452 37 38 GLN HE21 H 7.5590 0.02 2 453 37 38 GLN HE22 H 6.8210 0.02 2 454 37 38 GLN C C 175.5200 0.3 1 455 37 38 GLN CA C 55.5900 0.3 1 456 37 38 GLN CB C 30.9430 0.3 1 457 37 38 GLN CG C 34.1400 0.3 1 458 37 38 GLN N N 119.4510 0.2 1 459 37 38 GLN NE2 N 111.0200 0.2 1 460 38 39 GLN H H 8.6920 0.02 1 461 38 39 GLN HA H 5.1020 0.02 1 462 38 39 GLN HB2 H 1.9830 0.02 2 463 38 39 GLN HB3 H 2.1390 0.02 2 464 38 39 GLN HG2 H 2.2180 0.02 2 465 38 39 GLN HG3 H 2.3030 0.02 2 466 38 39 GLN HE21 H 7.5920 0.02 2 467 38 39 GLN HE22 H 6.9320 0.02 2 468 38 39 GLN C C 175.7080 0.3 1 469 38 39 GLN CA C 55.5640 0.3 1 470 38 39 GLN CB C 30.0460 0.3 1 471 38 39 GLN CG C 35.1600 0.3 1 472 38 39 GLN N N 123.2660 0.2 1 473 38 39 GLN NE2 N 112.7100 0.2 1 474 39 40 VAL H H 9.2500 0.02 1 475 39 40 VAL HA H 4.8010 0.02 1 476 39 40 VAL HB H 2.1400 0.02 1 477 39 40 VAL HG1 H 0.8390 0.02 2 478 39 40 VAL HG2 H 0.8850 0.02 2 479 39 40 VAL C C 173.1690 0.3 1 480 39 40 VAL CA C 59.2880 0.3 1 481 39 40 VAL CB C 35.7900 0.3 1 482 39 40 VAL CG1 C 19.5500 0.3 2 483 39 40 VAL CG2 C 21.7500 0.3 2 484 39 40 VAL N N 121.7890 0.2 1 485 40 41 SER H H 8.3520 0.02 1 486 40 41 SER HA H 5.5850 0.02 1 487 40 41 SER HB2 H 3.7500 0.02 2 488 40 41 SER HB3 H 3.7500 0.02 2 489 40 41 SER C C 174.4150 0.3 1 490 40 41 SER CA C 56.0350 0.3 1 491 40 41 SER CB C 64.9930 0.3 1 492 40 41 SER N N 117.2750 0.2 1 493 41 42 PHE H H 8.6010 0.02 1 494 41 42 PHE HA H 4.9950 0.02 1 495 41 42 PHE HB2 H 3.2640 0.02 2 496 41 42 PHE HB3 H 2.9240 0.02 2 497 41 42 PHE HD1 H 6.9220 0.02 3 498 41 42 PHE HD2 H 6.9220 0.02 3 499 41 42 PHE HE1 H 6.8000 0.02 3 500 41 42 PHE HE2 H 6.8000 0.02 3 501 41 42 PHE HZ H 6.8300 0.02 1 502 41 42 PHE C C 172.3990 0.3 1 503 41 42 PHE CA C 56.1190 0.3 1 504 41 42 PHE CB C 40.3000 0.3 1 505 41 42 PHE CD1 C 132.8470 0.3 3 506 41 42 PHE CD2 C 132.8470 0.3 3 507 41 42 PHE CE1 C 129.7420 0.3 3 508 41 42 PHE CE2 C 129.7420 0.3 3 509 41 42 PHE CZ C 130.1300 0.3 1 510 41 42 PHE N N 120.7090 0.2 1 511 42 43 GLU H H 9.2300 0.02 1 512 42 43 GLU HA H 4.7160 0.02 1 513 42 43 GLU HB2 H 1.8180 0.02 2 514 42 43 GLU HB3 H 2.3760 0.02 2 515 42 43 GLU HG2 H 2.2960 0.02 2 516 42 43 GLU HG3 H 2.2750 0.02 2 517 42 43 GLU C C 177.9910 0.3 1 518 42 43 GLU CA C 54.2350 0.3 1 519 42 43 GLU CB C 32.5240 0.3 1 520 42 43 GLU CG C 36.0660 0.3 1 521 42 43 GLU N N 119.2230 0.2 1 522 43 44 ASN H H 8.9970 0.02 1 523 43 44 ASN HA H 4.4900 0.02 1 524 43 44 ASN HB2 H 2.7950 0.02 2 525 43 44 ASN HB3 H 2.7950 0.02 2 526 43 44 ASN HD21 H 7.6750 0.02 2 527 43 44 ASN HD22 H 6.9370 0.02 2 528 43 44 ASN C C 178.3650 0.3 1 529 43 44 ASN CA C 56.5710 0.3 1 530 43 44 ASN CB C 37.9950 0.3 1 531 43 44 ASN N N 120.8850 0.2 1 532 43 44 ASN ND2 N 112.2000 0.2 1 533 44 45 GLU H H 8.9540 0.02 1 534 44 45 GLU HA H 4.1580 0.02 1 535 44 45 GLU HB2 H 2.0800 0.02 2 536 44 45 GLU HB3 H 2.0350 0.02 2 537 44 45 GLU HG2 H 2.2860 0.02 2 538 44 45 GLU HG3 H 2.4480 0.02 2 539 44 45 GLU C C 176.4970 0.3 1 540 44 45 GLU CA C 58.7760 0.3 1 541 44 45 GLU CB C 28.7630 0.3 1 542 44 45 GLU CG C 36.8590 0.3 1 543 44 45 GLU N N 117.1440 0.2 1 544 45 46 ASP H H 8.0500 0.02 1 545 45 46 ASP HA H 4.6080 0.02 1 546 45 46 ASP HB2 H 3.0520 0.02 2 547 45 46 ASP HB3 H 3.1490 0.02 2 548 45 46 ASP C C 175.9170 0.3 1 549 45 46 ASP CA C 55.5290 0.3 1 550 45 46 ASP CB C 42.0060 0.3 1 551 45 46 ASP N N 117.7550 0.2 1 552 46 47 ILE H H 7.4800 0.02 1 553 46 47 ILE HA H 4.0720 0.02 1 554 46 47 ILE HB H 1.9470 0.02 1 555 46 47 ILE HG12 H 1.9310 0.02 2 556 46 47 ILE HG13 H 0.9580 0.02 2 557 46 47 ILE HG2 H 0.9760 0.02 1 558 46 47 ILE HD1 H 1.0610 0.02 1 559 46 47 ILE C C 176.6570 0.3 1 560 46 47 ILE CA C 62.5710 0.3 1 561 46 47 ILE CB C 38.7180 0.3 1 562 46 47 ILE CG1 C 28.1370 0.3 1 563 46 47 ILE CG2 C 17.4910 0.3 1 564 46 47 ILE CD1 C 14.4320 0.3 1 565 46 47 ILE N N 119.6380 0.2 1 566 47 48 TYR H H 9.1080 0.02 1 567 47 48 TYR HA H 4.4370 0.02 1 568 47 48 TYR HB2 H 2.6550 0.02 2 569 47 48 TYR HB3 H 2.8910 0.02 2 570 47 48 TYR HD1 H 6.9840 0.02 3 571 47 48 TYR HD2 H 6.9840 0.02 3 572 47 48 TYR HE1 H 6.7540 0.02 3 573 47 48 TYR HE2 H 6.7540 0.02 3 574 47 48 TYR C C 175.2650 0.3 1 575 47 48 TYR CA C 58.7570 0.3 1 576 47 48 TYR CB C 39.1240 0.3 1 577 47 48 TYR CD1 C 132.8470 0.3 3 578 47 48 TYR CD2 C 132.8470 0.3 3 579 47 48 TYR CE1 C 118.3980 0.3 3 580 47 48 TYR CE2 C 118.3980 0.3 3 581 47 48 TYR N N 128.6490 0.2 1 582 48 49 ASN H H 8.2420 0.02 1 583 48 49 ASN HA H 4.7260 0.02 1 584 48 49 ASN HB2 H 2.6660 0.02 2 585 48 49 ASN HB3 H 2.8060 0.02 2 586 48 49 ASN HD21 H 7.5310 0.02 2 587 48 49 ASN HD22 H 6.8250 0.02 2 588 48 49 ASN C C 174.4940 0.3 1 589 48 49 ASN CA C 52.9100 0.3 1 590 48 49 ASN CB C 39.4230 0.3 1 591 48 49 ASN N N 120.7730 0.2 1 592 48 49 ASN ND2 N 112.5830 0.2 1 593 49 50 VAL H H 8.1370 0.02 1 594 49 50 VAL HA H 4.1040 0.02 1 595 49 50 VAL HB H 2.0540 0.02 1 596 49 50 VAL HG1 H 0.9240 0.02 2 597 49 50 VAL HG2 H 0.9240 0.02 2 598 49 50 VAL C C 176.1110 0.3 1 599 49 50 VAL CA C 62.4730 0.3 1 600 49 50 VAL CB C 32.6780 0.3 1 601 49 50 VAL CG1 C 20.8890 0.3 2 602 49 50 VAL CG2 C 20.8890 0.3 2 603 49 50 VAL N N 120.8140 0.2 1 604 50 51 ARG H H 8.4400 0.02 1 605 50 51 ARG HA H 4.3080 0.02 1 606 50 51 ARG HB2 H 1.7320 0.02 2 607 50 51 ARG HB3 H 1.9040 0.02 2 608 50 51 ARG HG2 H 1.6470 0.02 2 609 50 51 ARG HG3 H 1.6470 0.02 2 610 50 51 ARG HD2 H 3.1610 0.02 2 611 50 51 ARG HD3 H 3.1610 0.02 2 612 50 51 ARG HE H 7.1780 0.02 1 613 50 51 ARG C C 176.6780 0.3 1 614 50 51 ARG CA C 56.5680 0.3 1 615 50 51 ARG CB C 30.9520 0.3 1 616 50 51 ARG CG C 27.2310 0.3 1 617 50 51 ARG CD C 43.6550 0.3 1 618 50 51 ARG N N 124.8610 0.2 1 619 50 51 ARG NE N 84.3200 0.2 1 620 51 52 GLY H H 8.3960 0.02 1 621 51 52 GLY HA2 H 3.9430 0.02 2 622 51 52 GLY HA3 H 3.9430 0.02 2 623 51 52 GLY C C 173.0480 0.3 1 624 51 52 GLY CA C 45.2920 0.3 1 625 51 52 GLY N N 111.1790 0.2 1 626 52 53 LYS H H 7.8480 0.02 1 627 52 53 LYS HA H 4.1680 0.02 1 628 52 53 LYS HB2 H 1.7010 0.02 2 629 52 53 LYS HB3 H 1.8290 0.02 2 630 52 53 LYS HG2 H 1.3660 0.02 2 631 52 53 LYS HG3 H 1.3660 0.02 2 632 52 53 LYS HD2 H 1.6640 0.02 2 633 52 53 LYS HD3 H 1.6640 0.02 2 634 52 53 LYS HE2 H 2.9920 0.02 2 635 52 53 LYS HE3 H 2.9920 0.02 2 636 52 53 LYS C C 171.4040 0.3 1 637 52 53 LYS CA C 57.5970 0.3 1 638 52 53 LYS CB C 33.5420 0.3 1 639 52 53 LYS CG C 24.8530 0.3 1 640 52 53 LYS CD C 29.1570 0.3 1 641 52 53 LYS CE C 42.2950 0.3 1 642 52 53 LYS N N 125.9150 0.2 1 stop_ save_