data_50088 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure and function of the bacterial toxin phenomycin ; _BMRB_accession_number 50088 _BMRB_flat_file_name bmr50088.str _Entry_type original _Submission_date 2019-11-14 _Accession_date 2019-11-14 _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 Nielsen Jakob T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 517 "13C chemical shifts" 389 "15N chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-05-29 update BMRB 'update entry citation' 2020-01-10 original author 'original release' stop_ _Original_release_date 2019-11-15 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and Function of the Bacterial Protein Toxin Phenomycin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32220302 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hansen Bente K. . 2 Larsen Camilla K. . 3 Nielsen Jakob T. . 4 Svenningsen Esben B. . 5 Van Lan B. . 6 Jacobsen Kristian M. . 7 Bjerring Morten . . 8 Flygaard Rasmus K. . 9 Jenner Lasse B. . 10 Nejsum Lene N. . 11 Brodersen Ditlev E. . 12 Mulder Frans . . 13 Tyrring Thomas . . 14 Poulsen Thomas B. . stop_ _Journal_abbreviation Structure _Journal_name_full 'Structure (London, England : 1993)' _Journal_volume 28 _Journal_issue 5 _Journal_ISSN 1878-4186 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 528 _Page_last 539 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name Phenomycin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Phenomycin $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Phenomycin _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; NPKTIKAAAYNQARSTLADA GSRTAAKSHPIHGKTDVPVS YGTSLLAAARDEFRQADKKL PAKDKKSDMSIAHYNAVHSA AKTMGIDTW ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ALA 3 3 MET 4 4 ALA 5 5 ASN 6 6 PRO 7 7 LYS 8 8 THR 9 9 ILE 10 10 LYS 11 11 ALA 12 12 ALA 13 13 ALA 14 14 TYR 15 15 ASN 16 16 GLN 17 17 ALA 18 18 ARG 19 19 SER 20 20 THR 21 21 LEU 22 22 ALA 23 23 ASP 24 24 ALA 25 25 GLY 26 26 SER 27 27 ARG 28 28 THR 29 29 ALA 30 30 ALA 31 31 LYS 32 32 SER 33 33 HIS 34 34 PRO 35 35 ILE 36 36 HIS 37 37 GLY 38 38 LYS 39 39 THR 40 40 ASP 41 41 VAL 42 42 PRO 43 43 VAL 44 44 SER 45 45 TYR 46 46 GLY 47 47 THR 48 48 SER 49 49 LEU 50 50 LEU 51 51 ALA 52 52 ALA 53 53 ALA 54 54 ARG 55 55 ASP 56 56 GLU 57 57 PHE 58 58 ARG 59 59 GLN 60 60 ALA 61 61 ASP 62 62 LYS 63 63 LYS 64 64 LEU 65 65 PRO 66 66 ALA 67 67 LYS 68 68 ASP 69 69 LYS 70 70 LYS 71 71 SER 72 72 ASP 73 73 MET 74 74 SER 75 75 ILE 76 76 ALA 77 77 HIS 78 78 TYR 79 79 ASN 80 80 ALA 81 81 VAL 82 82 HIS 83 83 SER 84 84 ALA 85 85 ALA 86 86 LYS 87 87 THR 88 88 MET 89 89 GLY 90 90 ILE 91 91 ASP 92 92 THR 93 93 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Streptomyces fervens MA 564-Cl' 66429 Bacteria . Streptomyces fervens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . . . BL21 plasmid pETM11 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1-2 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details 'with a shielded-gradient TXI probe' save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _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_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 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_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' 10 . mM pH 3.25 0.1 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D HNCO' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '3D HN(CA)CO' '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 Phenomycin _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 3.870 0.020 2 2 1 1 GLY HA3 H 3.870 0.020 2 3 1 1 GLY C C 169.680 0.400 1 4 1 1 GLY CA C 43.200 0.400 1 5 2 2 ALA H H 8.639 0.020 1 6 2 2 ALA HA H 4.400 0.020 1 7 2 2 ALA HB H 1.420 0.020 1 8 2 2 ALA C C 177.590 0.400 1 9 2 2 ALA CA C 52.360 0.400 1 10 2 2 ALA CB C 19.310 0.400 1 11 2 2 ALA N N 123.670 0.400 1 12 3 3 MET H H 8.494 0.020 1 13 3 3 MET HA H 4.510 0.020 1 14 3 3 MET HB2 H 2.089 0.020 2 15 3 3 MET HB3 H 2.018 0.020 2 16 3 3 MET HG2 H 2.660 0.020 2 17 3 3 MET HG3 H 2.595 0.020 2 18 3 3 MET HE H 2.150 0.020 1 19 3 3 MET C C 175.440 0.400 1 20 3 3 MET CA C 55.210 0.400 1 21 3 3 MET CB C 32.956 0.400 1 22 3 3 MET CG C 31.893 0.400 1 23 3 3 MET CE C 16.873 0.400 1 24 3 3 MET N N 120.346 0.400 1 25 4 4 ALA H H 8.351 0.020 1 26 4 4 ALA HA H 4.430 0.020 1 27 4 4 ALA HB H 1.430 0.020 1 28 4 4 ALA C C 176.870 0.400 1 29 4 4 ALA CA C 51.830 0.400 1 30 4 4 ALA CB C 19.960 0.400 1 31 4 4 ALA N N 125.718 0.400 1 32 5 5 ASN H H 8.528 0.020 1 33 5 5 ASN HA H 5.141 0.020 1 34 5 5 ASN HB2 H 2.862 0.020 2 35 5 5 ASN HB3 H 2.802 0.020 2 36 5 5 ASN HD21 H 7.761 0.020 2 37 5 5 ASN HD22 H 7.892 0.020 2 38 5 5 ASN C C 173.650 0.400 1 39 5 5 ASN CA C 50.983 0.400 1 40 5 5 ASN CB C 38.133 0.400 1 41 5 5 ASN N N 119.615 0.400 1 42 5 5 ASN ND2 N 112.562 0.400 1 43 6 6 PRO HA H 4.680 0.020 1 44 6 6 PRO HB2 H 2.356 0.020 2 45 6 6 PRO HB3 H 2.451 0.020 2 46 6 6 PRO HG2 H 1.883 0.020 2 47 6 6 PRO HG3 H 2.345 0.020 2 48 6 6 PRO HD2 H 3.573 0.020 2 49 6 6 PRO HD3 H 3.977 0.020 2 50 6 6 PRO C C 175.990 0.400 1 51 6 6 PRO CA C 62.440 0.400 1 52 6 6 PRO CB C 32.179 0.400 1 53 6 6 PRO CG C 28.562 0.400 1 54 6 6 PRO CD C 50.419 0.400 1 55 7 7 LYS H H 8.650 0.020 1 56 7 7 LYS HA H 4.360 0.020 1 57 7 7 LYS HB2 H 1.936 0.020 2 58 7 7 LYS HB3 H 1.987 0.020 2 59 7 7 LYS HG2 H 1.560 0.020 2 60 7 7 LYS HG3 H 1.684 0.020 2 61 7 7 LYS HD2 H 1.734 0.020 2 62 7 7 LYS HD3 H 1.734 0.020 2 63 7 7 LYS HE2 H 3.086 0.020 2 64 7 7 LYS HE3 H 3.086 0.020 2 65 7 7 LYS C C 178.310 0.400 1 66 7 7 LYS CA C 57.860 0.400 1 67 7 7 LYS CB C 33.365 0.400 1 68 7 7 LYS CG C 25.402 0.400 1 69 7 7 LYS CD C 29.070 0.400 1 70 7 7 LYS CE C 41.945 0.400 1 71 7 7 LYS N N 117.562 0.400 1 72 8 8 THR H H 7.837 0.020 1 73 8 8 THR HA H 5.010 0.020 1 74 8 8 THR HB H 4.100 0.020 1 75 8 8 THR HG2 H 1.026 0.020 1 76 8 8 THR C C 172.500 0.400 1 77 8 8 THR CA C 59.120 0.400 1 78 8 8 THR CB C 72.720 0.400 1 79 8 8 THR CG2 C 21.218 0.400 1 80 8 8 THR N N 109.739 0.400 1 81 9 9 ILE H H 9.197 0.020 1 82 9 9 ILE HA H 4.680 0.020 1 83 9 9 ILE HB H 1.869 0.020 1 84 9 9 ILE HG12 H 1.061 0.020 2 85 9 9 ILE HG13 H 1.344 0.020 2 86 9 9 ILE HG2 H 1.091 0.020 1 87 9 9 ILE HD1 H 1.088 0.020 1 88 9 9 ILE C C 175.180 0.400 1 89 9 9 ILE CA C 59.120 0.400 1 90 9 9 ILE CB C 42.104 0.400 1 91 9 9 ILE CG1 C 26.027 0.400 1 92 9 9 ILE CG2 C 18.353 0.400 1 93 9 9 ILE CD1 C 16.138 0.400 1 94 9 9 ILE N N 114.865 0.400 1 95 10 10 LYS H H 8.895 0.020 1 96 10 10 LYS HA H 4.700 0.020 1 97 10 10 LYS HB2 H 2.084 0.020 2 98 10 10 LYS HB3 H 1.964 0.020 2 99 10 10 LYS HG2 H 1.657 0.020 2 100 10 10 LYS HG3 H 1.760 0.020 2 101 10 10 LYS HD2 H 1.738 0.020 2 102 10 10 LYS HD3 H 1.920 0.020 2 103 10 10 LYS HE2 H 3.057 0.020 2 104 10 10 LYS HE3 H 3.057 0.020 2 105 10 10 LYS C C 178.410 0.400 1 106 10 10 LYS CA C 55.590 0.400 1 107 10 10 LYS CB C 32.171 0.400 1 108 10 10 LYS CG C 24.909 0.400 1 109 10 10 LYS CD C 28.398 0.400 1 110 10 10 LYS CE C 42.014 0.400 1 111 10 10 LYS N N 122.304 0.400 1 112 11 11 ALA H H 8.782 0.020 1 113 11 11 ALA HA H 3.820 0.020 1 114 11 11 ALA HB H 1.320 0.020 1 115 11 11 ALA C C 178.700 0.400 1 116 11 11 ALA CA C 55.600 0.400 1 117 11 11 ALA CB C 18.150 0.400 1 118 11 11 ALA N N 128.144 0.400 1 119 12 12 ALA H H 8.958 0.020 1 120 12 12 ALA HA H 4.230 0.020 1 121 12 12 ALA HB H 1.520 0.020 1 122 12 12 ALA C C 180.230 0.400 1 123 12 12 ALA CA C 55.030 0.400 1 124 12 12 ALA CB C 18.160 0.400 1 125 12 12 ALA N N 116.717 0.400 1 126 13 13 ALA H H 6.904 0.020 1 127 13 13 ALA HA H 4.230 0.020 1 128 13 13 ALA HB H 1.650 0.020 1 129 13 13 ALA C C 178.960 0.400 1 130 13 13 ALA CA C 54.370 0.400 1 131 13 13 ALA CB C 18.550 0.400 1 132 13 13 ALA N N 120.308 0.400 1 133 14 14 TYR H H 8.106 0.020 1 134 14 14 TYR HA H 4.210 0.020 1 135 14 14 TYR HB2 H 2.692 0.020 2 136 14 14 TYR HB3 H 3.257 0.020 2 137 14 14 TYR HD1 H 7.207 0.020 1 138 14 14 TYR HD2 H 7.207 0.020 1 139 14 14 TYR HE1 H 6.779 0.020 1 140 14 14 TYR HE2 H 6.779 0.020 1 141 14 14 TYR C C 176.660 0.400 1 142 14 14 TYR CA C 61.560 0.400 1 143 14 14 TYR CB C 37.631 0.400 1 144 14 14 TYR CD1 C 133.000 0.400 3 145 14 14 TYR CD2 C 133.000 0.400 3 146 14 14 TYR CE1 C 117.360 0.400 3 147 14 14 TYR N N 120.064 0.400 1 148 15 15 ASN H H 8.779 0.020 1 149 15 15 ASN HA H 4.440 0.020 1 150 15 15 ASN HB2 H 2.944 0.020 2 151 15 15 ASN HB3 H 2.944 0.020 2 152 15 15 ASN HD21 H 7.519 0.020 2 153 15 15 ASN HD22 H 7.519 0.020 2 154 15 15 ASN C C 179.270 0.400 1 155 15 15 ASN CA C 55.320 0.400 1 156 15 15 ASN CB C 36.747 0.400 1 157 15 15 ASN N N 117.679 0.400 1 158 15 15 ASN ND2 N 107.552 0.400 1 159 16 16 GLN H H 8.025 0.020 1 160 16 16 GLN HA H 4.220 0.020 1 161 16 16 GLN HB2 H 2.279 0.020 2 162 16 16 GLN HB3 H 2.126 0.020 2 163 16 16 GLN HG2 H 2.428 0.020 2 164 16 16 GLN HG3 H 2.481 0.020 2 165 16 16 GLN HE21 H 7.340 0.020 2 166 16 16 GLN HE22 H 6.895 0.020 2 167 16 16 GLN C C 177.940 0.400 1 168 16 16 GLN CA C 58.750 0.400 1 169 16 16 GLN CB C 28.200 0.400 1 170 16 16 GLN CG C 33.578 0.400 1 171 16 16 GLN N N 122.509 0.400 1 172 16 16 GLN NE2 N 111.898 0.400 1 173 17 17 ALA H H 8.625 0.020 1 174 17 17 ALA HA H 3.950 0.020 1 175 17 17 ALA HB H 1.540 0.020 1 176 17 17 ALA C C 178.830 0.400 1 177 17 17 ALA CA C 55.130 0.400 1 178 17 17 ALA CB C 18.610 0.400 1 179 17 17 ALA N N 124.563 0.400 1 180 18 18 ARG H H 8.829 0.020 1 181 18 18 ARG HA H 3.560 0.020 1 182 18 18 ARG HB2 H 1.375 0.020 2 183 18 18 ARG HB3 H 1.667 0.020 2 184 18 18 ARG HG2 H 1.423 0.020 2 185 18 18 ARG HG3 H 1.259 0.020 2 186 18 18 ARG HD2 H 2.899 0.020 2 187 18 18 ARG HD3 H 3.087 0.020 2 188 18 18 ARG HE H 7.220 0.020 1 189 18 18 ARG HH11 H 6.579 0.020 2 190 18 18 ARG C C 177.720 0.400 1 191 18 18 ARG CA C 60.080 0.400 1 192 18 18 ARG CB C 28.974 0.400 1 193 18 18 ARG CG C 26.393 0.400 1 194 18 18 ARG CD C 42.660 0.400 1 195 18 18 ARG N N 117.707 0.400 1 196 18 18 ARG NE N 83.625 0.400 1 197 18 18 ARG NH1 N 71.471 0.400 1 198 19 19 SER H H 7.756 0.020 1 199 19 19 SER HA H 4.118 0.020 1 200 19 19 SER HB2 H 4.040 0.020 2 201 19 19 SER HB3 H 4.096 0.020 2 202 19 19 SER C C 176.040 0.400 1 203 19 19 SER CA C 62.152 0.400 1 204 19 19 SER CB C 62.823 0.400 1 205 19 19 SER N N 114.926 0.400 1 206 20 20 THR H H 8.583 0.020 1 207 20 20 THR HA H 4.380 0.020 1 208 20 20 THR HB H 3.940 0.020 1 209 20 20 THR HG2 H 1.276 0.020 1 210 20 20 THR C C 177.360 0.400 1 211 20 20 THR CA C 66.790 0.400 1 212 20 20 THR CB C 69.010 0.400 1 213 20 20 THR CG2 C 21.291 0.400 1 214 20 20 THR N N 119.814 0.400 1 215 21 21 LEU H H 8.129 0.020 1 216 21 21 LEU HA H 4.020 0.020 1 217 21 21 LEU HB2 H 1.059 0.020 2 218 21 21 LEU HB3 H 1.808 0.020 2 219 21 21 LEU HG H 1.713 0.020 1 220 21 21 LEU HD1 H 0.556 0.020 2 221 21 21 LEU HD2 H 0.717 0.020 2 222 21 21 LEU C C 178.760 0.400 1 223 21 21 LEU CA C 57.900 0.400 1 224 21 21 LEU CB C 41.801 0.400 1 225 21 21 LEU CG C 26.293 0.400 1 226 21 21 LEU CD1 C 25.434 0.400 2 227 21 21 LEU CD2 C 22.954 0.400 2 228 21 21 LEU N N 120.661 0.400 1 229 22 22 ALA H H 8.974 0.020 1 230 22 22 ALA HA H 4.570 0.020 1 231 22 22 ALA HB H 1.440 0.020 1 232 22 22 ALA C C 181.960 0.400 1 233 22 22 ALA CA C 55.100 0.400 1 234 22 22 ALA CB C 17.240 0.400 1 235 22 22 ALA N N 124.804 0.400 1 236 23 23 ASP H H 8.958 0.020 1 237 23 23 ASP HA H 4.510 0.020 1 238 23 23 ASP HB2 H 2.932 0.020 2 239 23 23 ASP HB3 H 3.019 0.020 2 240 23 23 ASP C C 176.300 0.400 1 241 23 23 ASP CA C 55.560 0.400 1 242 23 23 ASP CB C 37.846 0.400 1 243 23 23 ASP N N 119.432 0.400 1 244 24 24 ALA H H 7.407 0.020 1 245 24 24 ALA HA H 4.550 0.020 1 246 24 24 ALA HB H 1.600 0.020 1 247 24 24 ALA C C 176.250 0.400 1 248 24 24 ALA CA C 51.710 0.400 1 249 24 24 ALA CB C 19.190 0.400 1 250 24 24 ALA N N 119.996 0.400 1 251 25 25 GLY H H 7.819 0.020 1 252 25 25 GLY HA2 H 4.860 0.020 2 253 25 25 GLY HA3 H 3.860 0.020 2 254 25 25 GLY C C 175.180 0.400 1 255 25 25 GLY CA C 44.920 0.400 1 256 25 25 GLY N N 104.205 0.400 1 257 26 26 SER H H 8.315 0.020 1 258 26 26 SER HA H 4.582 0.020 1 259 26 26 SER HB2 H 3.445 0.020 2 260 26 26 SER HB3 H 3.445 0.020 2 261 26 26 SER C C 175.740 0.400 1 262 26 26 SER CA C 56.945 0.400 1 263 26 26 SER CB C 62.645 0.400 1 264 26 26 SER N N 113.894 0.400 1 265 27 27 ARG H H 11.398 0.020 1 266 27 27 ARG HA H 4.241 0.020 1 267 27 27 ARG HB2 H 1.967 0.020 2 268 27 27 ARG HB3 H 1.906 0.020 2 269 27 27 ARG HG2 H 1.867 0.020 2 270 27 27 ARG HG3 H 1.777 0.020 2 271 27 27 ARG HD2 H 3.271 0.020 2 272 27 27 ARG HD3 H 3.271 0.020 2 273 27 27 ARG HE H 7.234 0.020 1 274 27 27 ARG C C 180.100 0.400 1 275 27 27 ARG CA C 58.249 0.400 1 276 27 27 ARG CB C 29.654 0.400 1 277 27 27 ARG CG C 27.581 0.400 1 278 27 27 ARG CD C 42.916 0.400 1 279 27 27 ARG N N 106.450 0.400 1 280 27 27 ARG NE N 84.991 0.400 1 281 28 28 THR H H 9.261 0.020 1 282 28 28 THR HA H 3.870 0.020 1 283 28 28 THR HB H 4.370 0.020 1 284 28 28 THR HG2 H 1.203 0.020 1 285 28 28 THR C C 178.320 0.400 1 286 28 28 THR CA C 65.470 0.400 1 287 28 28 THR CB C 68.290 0.400 1 288 28 28 THR CG2 C 21.867 0.400 1 289 28 28 THR N N 114.151 0.400 1 290 29 29 ALA H H 8.143 0.020 1 291 29 29 ALA HA H 3.870 0.020 1 292 29 29 ALA HB H 1.330 0.020 1 293 29 29 ALA C C 179.610 0.400 1 294 29 29 ALA CA C 54.900 0.400 1 295 29 29 ALA CB C 19.180 0.400 1 296 29 29 ALA N N 126.249 0.400 1 297 30 30 ALA H H 7.488 0.020 1 298 30 30 ALA HA H 3.920 0.020 1 299 30 30 ALA HB H 1.580 0.020 1 300 30 30 ALA C C 178.780 0.400 1 301 30 30 ALA CA C 54.650 0.400 1 302 30 30 ALA CB C 18.480 0.400 1 303 30 30 ALA N N 118.517 0.400 1 304 31 31 LYS H H 7.600 0.020 1 305 31 31 LYS HA H 4.190 0.020 1 306 31 31 LYS HB2 H 1.842 0.020 2 307 31 31 LYS HB3 H 1.904 0.020 2 308 31 31 LYS HG2 H 1.545 0.020 2 309 31 31 LYS HG3 H 1.585 0.020 2 310 31 31 LYS HD2 H 1.636 0.020 2 311 31 31 LYS HD3 H 1.636 0.020 2 312 31 31 LYS HE2 H 3.005 0.020 2 313 31 31 LYS HE3 H 3.005 0.020 2 314 31 31 LYS C C 177.900 0.400 1 315 31 31 LYS CA C 56.700 0.400 1 316 31 31 LYS CB C 32.707 0.400 1 317 31 31 LYS CG C 25.052 0.400 1 318 31 31 LYS CD C 28.987 0.400 1 319 31 31 LYS CE C 41.977 0.400 1 320 31 31 LYS N N 114.835 0.400 1 321 32 32 SER H H 7.364 0.020 1 322 32 32 SER HA H 4.360 0.020 1 323 32 32 SER HB2 H 3.997 0.020 2 324 32 32 SER HB3 H 4.044 0.020 2 325 32 32 SER C C 173.630 0.400 1 326 32 32 SER CA C 59.270 0.400 1 327 32 32 SER CB C 63.483 0.400 1 328 32 32 SER N N 117.384 0.400 1 329 33 33 HIS H H 8.869 0.020 1 330 33 33 HIS HA H 5.109 0.020 1 331 33 33 HIS HB2 H 3.182 0.020 2 332 33 33 HIS HB3 H 3.329 0.020 2 333 33 33 HIS HD2 H 7.434 0.020 1 334 33 33 HIS C C 173.150 0.400 1 335 33 33 HIS CA C 52.794 0.400 1 336 33 33 HIS CB C 28.311 0.400 1 337 33 33 HIS CD2 C 119.470 0.400 1 338 33 33 HIS N N 121.835 0.400 1 339 34 34 PRO HA H 4.560 0.020 1 340 34 34 PRO HB2 H 1.633 0.020 2 341 34 34 PRO HB3 H 2.234 0.020 2 342 34 34 PRO HG2 H 1.967 0.020 2 343 34 34 PRO HG3 H 2.055 0.020 2 344 34 34 PRO HD2 H 3.771 0.020 2 345 34 34 PRO HD3 H 3.844 0.020 2 346 34 34 PRO C C 176.100 0.400 1 347 34 34 PRO CA C 62.580 0.400 1 348 34 34 PRO CB C 31.989 0.400 1 349 34 34 PRO CG C 27.168 0.400 1 350 34 34 PRO CD C 50.522 0.400 1 351 35 35 ILE H H 9.930 0.020 1 352 35 35 ILE HA H 4.190 0.020 1 353 35 35 ILE HB H 1.748 0.020 1 354 35 35 ILE HG12 H 1.302 0.020 2 355 35 35 ILE HG13 H 1.329 0.020 2 356 35 35 ILE HG2 H 0.745 0.020 1 357 35 35 ILE HD1 H 0.326 0.020 1 358 35 35 ILE C C 176.290 0.400 1 359 35 35 ILE CA C 60.310 0.400 1 360 35 35 ILE CB C 38.063 0.400 1 361 35 35 ILE CG1 C 27.233 0.400 1 362 35 35 ILE CG2 C 17.826 0.400 1 363 35 35 ILE CD1 C 11.577 0.400 1 364 35 35 ILE N N 123.893 0.400 1 365 36 36 HIS H H 8.883 0.020 1 366 36 36 HIS HA H 5.030 0.020 1 367 36 36 HIS HB2 H 3.156 0.020 2 368 36 36 HIS HB3 H 3.286 0.020 2 369 36 36 HIS HD2 H 7.316 0.020 1 370 36 36 HIS C C 174.400 0.400 1 371 36 36 HIS CA C 54.250 0.400 1 372 36 36 HIS CB C 30.768 0.400 1 373 36 36 HIS CD2 C 119.470 0.400 1 374 36 36 HIS N N 125.201 0.400 1 375 37 37 GLY H H 8.793 0.020 1 376 37 37 GLY HA2 H 4.160 0.020 2 377 37 37 GLY HA3 H 3.790 0.020 2 378 37 37 GLY C C 173.320 0.400 1 379 37 37 GLY CA C 45.810 0.400 1 380 37 37 GLY N N 110.589 0.400 1 381 38 38 LYS H H 7.458 0.020 1 382 38 38 LYS HA H 4.660 0.020 1 383 38 38 LYS HB2 H 1.412 0.020 2 384 38 38 LYS HB3 H 1.888 0.020 2 385 38 38 LYS HG2 H 1.401 0.020 2 386 38 38 LYS HG3 H 1.401 0.020 2 387 38 38 LYS HD2 H 1.767 0.020 2 388 38 38 LYS HD3 H 1.767 0.020 2 389 38 38 LYS HE2 H 3.100 0.020 2 390 38 38 LYS HE3 H 3.100 0.020 2 391 38 38 LYS C C 176.040 0.400 1 392 38 38 LYS CA C 54.660 0.400 1 393 38 38 LYS CB C 35.111 0.400 1 394 38 38 LYS CG C 24.347 0.400 1 395 38 38 LYS CD C 28.946 0.400 1 396 38 38 LYS CE C 42.010 0.400 1 397 38 38 LYS N N 117.315 0.400 1 398 39 39 THR H H 8.550 0.020 1 399 39 39 THR HA H 4.290 0.020 1 400 39 39 THR HB H 4.200 0.020 1 401 39 39 THR HG2 H 1.302 0.020 1 402 39 39 THR C C 174.900 0.400 1 403 39 39 THR CA C 63.950 0.400 1 404 39 39 THR CB C 69.200 0.400 1 405 39 39 THR CG2 C 21.761 0.400 1 406 39 39 THR N N 114.966 0.400 1 407 40 40 ASP H H 8.140 0.020 1 408 40 40 ASP HA H 5.450 0.020 1 409 40 40 ASP HB2 H 2.482 0.020 2 410 40 40 ASP HB3 H 2.550 0.020 2 411 40 40 ASP C C 173.880 0.400 1 412 40 40 ASP CA C 52.940 0.400 1 413 40 40 ASP CB C 42.895 0.400 1 414 40 40 ASP N N 121.785 0.400 1 415 41 41 VAL H H 9.132 0.020 1 416 41 41 VAL HA H 4.740 0.020 1 417 41 41 VAL HB H 1.658 0.020 1 418 41 41 VAL HG1 H 0.571 0.020 2 419 41 41 VAL HG2 H 0.413 0.020 2 420 41 41 VAL C C 172.250 0.400 1 421 41 41 VAL CA C 57.780 0.400 1 422 41 41 VAL CB C 32.681 0.400 1 423 41 41 VAL CG1 C 22.524 0.400 2 424 41 41 VAL CG2 C 17.705 0.400 2 425 41 41 VAL N N 113.361 0.400 1 426 42 42 PRO HA H 4.510 0.020 1 427 42 42 PRO HB2 H 2.033 0.020 2 428 42 42 PRO HB3 H 2.589 0.020 2 429 42 42 PRO HG2 H 2.108 0.020 2 430 42 42 PRO HG3 H 2.043 0.020 2 431 42 42 PRO HD2 H 2.995 0.020 2 432 42 42 PRO HD3 H 3.707 0.020 2 433 42 42 PRO C C 177.560 0.400 1 434 42 42 PRO CA C 63.280 0.400 1 435 42 42 PRO CB C 32.487 0.400 1 436 42 42 PRO CG C 27.711 0.400 1 437 42 42 PRO CD C 50.268 0.400 1 438 43 43 VAL H H 7.909 0.020 1 439 43 43 VAL HA H 3.930 0.020 1 440 43 43 VAL HB H 1.915 0.020 1 441 43 43 VAL HG1 H 1.145 0.020 2 442 43 43 VAL HG2 H 1.106 0.020 2 443 43 43 VAL C C 176.250 0.400 1 444 43 43 VAL CA C 64.900 0.400 1 445 43 43 VAL CB C 31.949 0.400 1 446 43 43 VAL CG1 C 19.387 0.400 2 447 43 43 VAL CG2 C 22.497 0.400 2 448 43 43 VAL N N 122.834 0.400 1 449 44 44 SER H H 8.279 0.020 1 450 44 44 SER HA H 4.620 0.020 1 451 44 44 SER HB2 H 3.982 0.020 2 452 44 44 SER HB3 H 3.982 0.020 2 453 44 44 SER C C 177.200 0.400 1 454 44 44 SER CA C 60.080 0.400 1 455 44 44 SER CB C 61.739 0.400 1 456 44 44 SER N N 116.963 0.400 1 457 45 45 TYR H H 8.267 0.020 1 458 45 45 TYR HA H 4.320 0.020 1 459 45 45 TYR HB2 H 2.737 0.020 2 460 45 45 TYR HB3 H 3.020 0.020 2 461 45 45 TYR HD1 H 6.906 0.020 1 462 45 45 TYR HD2 H 6.906 0.020 1 463 45 45 TYR HE1 H 6.829 0.020 1 464 45 45 TYR HE2 H 6.829 0.020 1 465 45 45 TYR C C 179.660 0.400 1 466 45 45 TYR CA C 61.340 0.400 1 467 45 45 TYR CB C 36.873 0.400 1 468 45 45 TYR CD1 C 131.726 0.400 3 469 45 45 TYR CD2 C 131.726 0.400 3 470 45 45 TYR CE1 C 117.457 0.400 3 471 45 45 TYR CE2 C 117.457 0.400 3 472 45 45 TYR N N 123.131 0.400 1 473 46 46 GLY H H 7.826 0.020 1 474 46 46 GLY HA2 H 3.949 0.020 2 475 46 46 GLY HA3 H 4.010 0.020 2 476 46 46 GLY C C 175.180 0.400 1 477 46 46 GLY CA C 47.883 0.400 1 478 46 46 GLY N N 106.525 0.400 1 479 47 47 THR H H 8.808 0.020 1 480 47 47 THR HA H 4.560 0.020 1 481 47 47 THR HB H 3.960 0.020 1 482 47 47 THR HG2 H 1.471 0.020 1 483 47 47 THR C C 177.540 0.400 1 484 47 47 THR CA C 66.260 0.400 1 485 47 47 THR CB C 67.420 0.400 1 486 47 47 THR CG2 C 22.985 0.400 1 487 47 47 THR N N 114.645 0.400 1 488 48 48 SER H H 8.215 0.020 1 489 48 48 SER HA H 4.317 0.020 1 490 48 48 SER HB2 H 3.982 0.020 2 491 48 48 SER HB3 H 4.054 0.020 2 492 48 48 SER C C 176.410 0.400 1 493 48 48 SER CA C 62.020 0.400 1 494 48 48 SER CB C 62.560 0.400 1 495 48 48 SER N N 117.896 0.400 1 496 49 49 LEU H H 7.157 0.020 1 497 49 49 LEU HA H 4.060 0.020 1 498 49 49 LEU HB2 H 1.958 0.020 2 499 49 49 LEU HB3 H 1.958 0.020 2 500 49 49 LEU HG H 1.187 0.020 1 501 49 49 LEU HD1 H 0.796 0.020 2 502 49 49 LEU HD2 H 0.371 0.020 2 503 49 49 LEU C C 178.860 0.400 1 504 49 49 LEU CA C 58.120 0.400 1 505 49 49 LEU CB C 42.660 0.400 1 506 49 49 LEU CG C 26.033 0.400 1 507 49 49 LEU CD1 C 22.559 0.400 2 508 49 49 LEU CD2 C 25.917 0.400 2 509 49 49 LEU N N 123.809 0.400 1 510 50 50 LEU H H 7.705 0.020 1 511 50 50 LEU HA H 3.570 0.020 1 512 50 50 LEU HB2 H 1.388 0.020 2 513 50 50 LEU HB3 H 0.362 0.020 2 514 50 50 LEU HG H 1.435 0.020 1 515 50 50 LEU HD1 H 0.135 0.020 2 516 50 50 LEU HD2 H 0.318 0.020 2 517 50 50 LEU C C 177.980 0.400 1 518 50 50 LEU CA C 57.460 0.400 1 519 50 50 LEU CB C 41.274 0.400 1 520 50 50 LEU CG C 25.532 0.400 1 521 50 50 LEU CD1 C 25.988 0.400 2 522 50 50 LEU CD2 C 23.060 0.400 2 523 50 50 LEU N N 117.204 0.400 1 524 51 51 ALA H H 8.529 0.020 1 525 51 51 ALA HA H 3.960 0.020 1 526 51 51 ALA HB H 1.650 0.020 1 527 51 51 ALA C C 179.220 0.400 1 528 51 51 ALA CA C 55.510 0.400 1 529 51 51 ALA CB C 18.250 0.400 1 530 51 51 ALA N N 120.779 0.400 1 531 52 52 ALA H H 7.946 0.020 1 532 52 52 ALA HA H 4.180 0.020 1 533 52 52 ALA HB H 1.460 0.020 1 534 52 52 ALA C C 180.770 0.400 1 535 52 52 ALA CA C 54.710 0.400 1 536 52 52 ALA CB C 17.940 0.400 1 537 52 52 ALA N N 118.072 0.400 1 538 53 53 ALA H H 7.454 0.020 1 539 53 53 ALA HA H 3.690 0.020 1 540 53 53 ALA HB H 1.070 0.020 1 541 53 53 ALA C C 177.100 0.400 1 542 53 53 ALA CA C 54.530 0.400 1 543 53 53 ALA CB C 18.410 0.400 1 544 53 53 ALA N N 120.112 0.400 1 545 54 54 ARG H H 8.677 0.020 1 546 54 54 ARG HA H 4.080 0.020 1 547 54 54 ARG HB2 H 1.985 0.020 2 548 54 54 ARG HB3 H 2.379 0.020 2 549 54 54 ARG HG2 H 1.444 0.020 2 550 54 54 ARG HG3 H 2.079 0.020 2 551 54 54 ARG HD2 H 3.278 0.020 2 552 54 54 ARG HD3 H 3.386 0.020 2 553 54 54 ARG HE H 7.153 0.020 1 554 54 54 ARG C C 177.820 0.400 1 555 54 54 ARG CA C 59.390 0.400 1 556 54 54 ARG CB C 30.243 0.400 1 557 54 54 ARG CG C 25.876 0.400 1 558 54 54 ARG CD C 44.267 0.400 1 559 54 54 ARG N N 118.007 0.400 1 560 54 54 ARG NE N 83.715 0.400 1 561 55 55 ASP H H 8.354 0.020 1 562 55 55 ASP HA H 4.460 0.020 1 563 55 55 ASP HB2 H 2.834 0.020 2 564 55 55 ASP HB3 H 2.834 0.020 2 565 55 55 ASP C C 178.440 0.400 1 566 55 55 ASP CA C 57.100 0.400 1 567 55 55 ASP CB C 38.950 0.400 1 568 55 55 ASP N N 118.285 0.400 1 569 56 56 GLU H H 7.974 0.020 1 570 56 56 GLU HA H 4.090 0.020 1 571 56 56 GLU HB2 H 2.043 0.020 2 572 56 56 GLU HB3 H 2.071 0.020 2 573 56 56 GLU HG2 H 2.138 0.020 2 574 56 56 GLU HG3 H 2.437 0.020 2 575 56 56 GLU C C 179.940 0.400 1 576 56 56 GLU CA C 58.870 0.400 1 577 56 56 GLU CB C 29.154 0.400 1 578 56 56 GLU CG C 35.088 0.400 1 579 56 56 GLU N N 122.257 0.400 1 580 57 57 PHE H H 9.004 0.020 1 581 57 57 PHE HA H 4.590 0.020 1 582 57 57 PHE HB2 H 3.337 0.020 2 583 57 57 PHE HB3 H 3.023 0.020 2 584 57 57 PHE HD1 H 6.870 0.020 1 585 57 57 PHE HD2 H 6.870 0.020 1 586 57 57 PHE HE1 H 7.100 0.020 1 587 57 57 PHE HE2 H 7.100 0.020 1 588 57 57 PHE C C 177.490 0.400 1 589 57 57 PHE CA C 56.800 0.400 1 590 57 57 PHE CB C 36.923 0.400 1 591 57 57 PHE CD1 C 128.400 0.400 3 592 57 57 PHE CD2 C 128.400 0.400 3 593 57 57 PHE CE1 C 132.900 0.400 3 594 57 57 PHE CE2 C 132.900 0.400 3 595 57 57 PHE N N 120.757 0.400 1 596 58 58 ARG H H 8.862 0.020 1 597 58 58 ARG HA H 4.430 0.020 1 598 58 58 ARG HB2 H 2.054 0.020 2 599 58 58 ARG HB3 H 2.104 0.020 2 600 58 58 ARG HG2 H 2.311 0.020 2 601 58 58 ARG HG3 H 2.311 0.020 2 602 58 58 ARG HD2 H 3.339 0.020 2 603 58 58 ARG HD3 H 3.385 0.020 2 604 58 58 ARG HE H 6.952 0.020 1 605 58 58 ARG C C 179.920 0.400 1 606 58 58 ARG CA C 60.120 0.400 1 607 58 58 ARG CB C 30.222 0.400 1 608 58 58 ARG CG C 28.251 0.400 1 609 58 58 ARG CD C 44.237 0.400 1 610 58 58 ARG N N 117.885 0.400 1 611 58 58 ARG NE N 83.410 0.400 1 612 59 59 GLN H H 7.736 0.020 1 613 59 59 GLN HA H 4.244 0.020 1 614 59 59 GLN HB2 H 2.294 0.020 2 615 59 59 GLN HB3 H 2.294 0.020 2 616 59 59 GLN HG2 H 2.573 0.020 2 617 59 59 GLN HG3 H 2.573 0.020 2 618 59 59 GLN HE21 H 6.983 0.020 2 619 59 59 GLN HE22 H 7.552 0.020 2 620 59 59 GLN C C 178.260 0.400 1 621 59 59 GLN CA C 58.779 0.400 1 622 59 59 GLN CB C 28.249 0.400 1 623 59 59 GLN CG C 33.543 0.400 1 624 59 59 GLN N N 117.433 0.400 1 625 59 59 GLN NE2 N 112.115 0.400 1 626 60 60 ALA H H 8.398 0.020 1 627 60 60 ALA HA H 4.360 0.020 1 628 60 60 ALA HB H 1.790 0.020 1 629 60 60 ALA C C 180.200 0.400 1 630 60 60 ALA CA C 54.690 0.400 1 631 60 60 ALA CB C 18.390 0.400 1 632 60 60 ALA N N 122.119 0.400 1 633 61 61 ASP H H 8.462 0.020 1 634 61 61 ASP HA H 4.890 0.020 1 635 61 61 ASP HB2 H 2.981 0.020 2 636 61 61 ASP HB3 H 3.107 0.020 2 637 61 61 ASP C C 177.120 0.400 1 638 61 61 ASP CA C 54.510 0.400 1 639 61 61 ASP CB C 40.368 0.400 1 640 61 61 ASP N N 116.391 0.400 1 641 62 62 LYS H H 7.198 0.020 1 642 62 62 LYS HA H 4.040 0.020 1 643 62 62 LYS HB2 H 1.962 0.020 2 644 62 62 LYS HB3 H 2.094 0.020 2 645 62 62 LYS HG2 H 1.612 0.020 2 646 62 62 LYS HG3 H 1.657 0.020 2 647 62 62 LYS HD2 H 1.675 0.020 2 648 62 62 LYS HD3 H 1.675 0.020 2 649 62 62 LYS HE2 H 3.072 0.020 2 650 62 62 LYS HE3 H 3.072 0.020 2 651 62 62 LYS C C 177.560 0.400 1 652 62 62 LYS CA C 59.940 0.400 1 653 62 62 LYS CB C 33.106 0.400 1 654 62 62 LYS CG C 24.515 0.400 1 655 62 62 LYS CD C 29.096 0.400 1 656 62 62 LYS CE C 42.045 0.400 1 657 62 62 LYS N N 120.473 0.400 1 658 63 63 LYS H H 8.589 0.020 1 659 63 63 LYS HA H 4.336 0.020 1 660 63 63 LYS HB2 H 2.051 0.020 2 661 63 63 LYS HB3 H 1.816 0.020 2 662 63 63 LYS HG2 H 1.519 0.020 2 663 63 63 LYS HG3 H 1.557 0.020 2 664 63 63 LYS HD2 H 1.786 0.020 2 665 63 63 LYS HD3 H 1.786 0.020 2 666 63 63 LYS HE2 H 3.101 0.020 2 667 63 63 LYS HE3 H 3.101 0.020 2 668 63 63 LYS C C 177.180 0.400 1 669 63 63 LYS CA C 56.428 0.400 1 670 63 63 LYS CB C 31.872 0.400 1 671 63 63 LYS CG C 25.080 0.400 1 672 63 63 LYS CD C 29.039 0.400 1 673 63 63 LYS CE C 42.064 0.400 1 674 63 63 LYS N N 114.856 0.400 1 675 64 64 LEU H H 7.639 0.020 1 676 64 64 LEU HA H 4.499 0.020 1 677 64 64 LEU HB2 H 1.430 0.020 2 678 64 64 LEU HB3 H 1.693 0.020 2 679 64 64 LEU HG H 1.869 0.020 1 680 64 64 LEU HD1 H 0.950 0.020 2 681 64 64 LEU HD2 H 0.986 0.020 2 682 64 64 LEU C C 174.640 0.400 1 683 64 64 LEU CA C 53.739 0.400 1 684 64 64 LEU CB C 40.782 0.400 1 685 64 64 LEU CG C 27.342 0.400 1 686 64 64 LEU CD1 C 25.273 0.400 2 687 64 64 LEU CD2 C 22.525 0.400 2 688 64 64 LEU N N 121.742 0.400 1 689 65 65 PRO HA H 4.480 0.020 1 690 65 65 PRO HB2 H 2.460 0.020 2 691 65 65 PRO HB3 H 1.881 0.020 2 692 65 65 PRO HG2 H 1.923 0.020 2 693 65 65 PRO HG3 H 2.183 0.020 2 694 65 65 PRO HD2 H 3.718 0.020 2 695 65 65 PRO HD3 H 3.943 0.020 2 696 65 65 PRO C C 177.600 0.400 1 697 65 65 PRO CA C 62.540 0.400 1 698 65 65 PRO CB C 32.185 0.400 1 699 65 65 PRO CG C 26.827 0.400 1 700 65 65 PRO CD C 50.236 0.400 1 701 66 66 ALA H H 8.714 0.020 1 702 66 66 ALA HA H 3.870 0.020 1 703 66 66 ALA HB H 1.520 0.020 1 704 66 66 ALA C C 180.560 0.400 1 705 66 66 ALA CA C 55.920 0.400 1 706 66 66 ALA CB C 18.110 0.400 1 707 66 66 ALA N N 126.013 0.400 1 708 67 67 LYS H H 8.477 0.020 1 709 67 67 LYS HA H 4.280 0.020 1 710 67 67 LYS HB2 H 1.946 0.020 2 711 67 67 LYS HB3 H 1.837 0.020 2 712 67 67 LYS HG2 H 1.383 0.020 2 713 67 67 LYS HG3 H 1.347 0.020 2 714 67 67 LYS HD2 H 1.836 0.020 2 715 67 67 LYS HD3 H 1.836 0.020 2 716 67 67 LYS HE2 H 3.096 0.020 2 717 67 67 LYS HE3 H 3.096 0.020 2 718 67 67 LYS C C 176.530 0.400 1 719 67 67 LYS CA C 57.780 0.400 1 720 67 67 LYS CB C 31.407 0.400 1 721 67 67 LYS CG C 23.859 0.400 1 722 67 67 LYS CD C 29.328 0.400 1 723 67 67 LYS CE C 42.104 0.400 1 724 67 67 LYS N N 113.766 0.400 1 725 68 68 ASP H H 7.908 0.020 1 726 68 68 ASP HA H 4.940 0.020 1 727 68 68 ASP HB2 H 3.181 0.020 2 728 68 68 ASP HB3 H 2.745 0.020 2 729 68 68 ASP C C 174.120 0.400 1 730 68 68 ASP CA C 52.730 0.400 1 731 68 68 ASP CB C 39.915 0.400 1 732 68 68 ASP N N 118.120 0.400 1 733 69 69 LYS H H 7.500 0.020 1 734 69 69 LYS HA H 5.080 0.020 1 735 69 69 LYS HB2 H 1.376 0.020 2 736 69 69 LYS HB3 H 1.729 0.020 2 737 69 69 LYS HG2 H 1.335 0.020 2 738 69 69 LYS HG3 H 0.796 0.020 2 739 69 69 LYS HD2 H 1.681 0.020 2 740 69 69 LYS HD3 H 1.306 0.020 2 741 69 69 LYS HE2 H 2.662 0.020 2 742 69 69 LYS HE3 H 2.983 0.020 2 743 69 69 LYS C C 175.660 0.400 1 744 69 69 LYS CA C 55.530 0.400 1 745 69 69 LYS CB C 37.435 0.400 1 746 69 69 LYS CG C 26.029 0.400 1 747 69 69 LYS CD C 29.274 0.400 1 748 69 69 LYS CE C 42.269 0.400 1 749 69 69 LYS N N 118.172 0.400 1 750 70 70 LYS H H 9.300 0.020 1 751 70 70 LYS HA H 4.280 0.020 1 752 70 70 LYS HB2 H 1.041 0.020 2 753 70 70 LYS HB3 H 1.022 0.020 2 754 70 70 LYS HG2 H 1.027 0.020 2 755 70 70 LYS HG3 H 0.772 0.020 2 756 70 70 LYS HD2 H 1.167 0.020 2 757 70 70 LYS HD3 H 0.892 0.020 2 758 70 70 LYS HE2 H 2.576 0.020 2 759 70 70 LYS HE3 H 2.576 0.020 2 760 70 70 LYS C C 175.750 0.400 1 761 70 70 LYS CA C 55.800 0.400 1 762 70 70 LYS CB C 35.689 0.400 1 763 70 70 LYS CG C 24.834 0.400 1 764 70 70 LYS CD C 29.113 0.400 1 765 70 70 LYS CE C 41.713 0.400 1 766 70 70 LYS N N 120.764 0.400 1 767 71 71 SER H H 9.230 0.020 1 768 71 71 SER HA H 4.610 0.020 1 769 71 71 SER HB2 H 3.967 0.020 2 770 71 71 SER HB3 H 3.967 0.020 2 771 71 71 SER C C 175.320 0.400 1 772 71 71 SER CA C 59.020 0.400 1 773 71 71 SER CB C 63.336 0.400 1 774 71 71 SER N N 121.826 0.400 1 775 72 72 ASP H H 9.101 0.020 1 776 72 72 ASP HA H 4.250 0.020 1 777 72 72 ASP HB2 H 2.885 0.020 2 778 72 72 ASP HB3 H 3.199 0.020 2 779 72 72 ASP C C 173.040 0.400 1 780 72 72 ASP CA C 55.020 0.400 1 781 72 72 ASP CB C 38.553 0.400 1 782 72 72 ASP N N 110.891 0.400 1 783 73 73 MET H H 8.037 0.020 1 784 73 73 MET HA H 5.170 0.020 1 785 73 73 MET HB2 H 2.505 0.020 2 786 73 73 MET HB3 H 2.284 0.020 2 787 73 73 MET HG2 H 2.884 0.020 2 788 73 73 MET HG3 H 2.923 0.020 2 789 73 73 MET HE H 2.489 0.020 1 790 73 73 MET C C 173.560 0.400 1 791 73 73 MET CA C 54.350 0.400 1 792 73 73 MET CB C 37.947 0.400 1 793 73 73 MET CG C 31.660 0.400 1 794 73 73 MET CE C 18.258 0.400 1 795 73 73 MET N N 116.586 0.400 1 796 74 74 SER H H 10.404 0.020 1 797 74 74 SER HA H 4.540 0.020 1 798 74 74 SER HB2 H 3.751 0.020 2 799 74 74 SER HB3 H 3.751 0.020 2 800 74 74 SER C C 173.840 0.400 1 801 74 74 SER CA C 57.530 0.400 1 802 74 74 SER CB C 63.849 0.400 1 803 74 74 SER N N 117.350 0.400 1 804 75 75 ILE H H 8.096 0.020 1 805 75 75 ILE HA H 3.680 0.020 1 806 75 75 ILE HB H 1.868 0.020 1 807 75 75 ILE HG12 H 1.202 0.020 2 808 75 75 ILE HG13 H 1.488 0.020 2 809 75 75 ILE HG2 H 0.952 0.020 1 810 75 75 ILE HD1 H 0.794 0.020 1 811 75 75 ILE C C 177.540 0.400 1 812 75 75 ILE CA C 64.870 0.400 1 813 75 75 ILE CB C 36.908 0.400 1 814 75 75 ILE CG1 C 29.218 0.400 1 815 75 75 ILE CG2 C 17.567 0.400 1 816 75 75 ILE CD1 C 11.634 0.400 1 817 75 75 ILE N N 121.708 0.400 1 818 76 76 ALA H H 8.573 0.020 1 819 76 76 ALA HA H 4.180 0.020 1 820 76 76 ALA HB H 1.250 0.020 1 821 76 76 ALA C C 181.800 0.400 1 822 76 76 ALA CA C 55.150 0.400 1 823 76 76 ALA CB C 17.970 0.400 1 824 76 76 ALA N N 120.502 0.400 1 825 77 77 HIS H H 7.925 0.020 1 826 77 77 HIS HA H 3.910 0.020 1 827 77 77 HIS HB2 H 2.703 0.020 2 828 77 77 HIS HB3 H 3.272 0.020 2 829 77 77 HIS HD2 H 6.052 0.020 1 830 77 77 HIS C C 175.380 0.400 1 831 77 77 HIS CA C 57.310 0.400 1 832 77 77 HIS CB C 28.153 0.400 1 833 77 77 HIS CD2 C 116.665 0.400 1 834 77 77 HIS N N 119.119 0.400 1 835 78 78 TYR H H 9.471 0.020 1 836 78 78 TYR HA H 4.310 0.020 1 837 78 78 TYR HB2 H 3.174 0.020 2 838 78 78 TYR HB3 H 3.354 0.020 2 839 78 78 TYR HD1 H 7.201 0.020 1 840 78 78 TYR HD2 H 7.201 0.020 1 841 78 78 TYR HE1 H 6.788 0.020 1 842 78 78 TYR HE2 H 6.788 0.020 1 843 78 78 TYR C C 178.320 0.400 1 844 78 78 TYR CA C 62.470 0.400 1 845 78 78 TYR CB C 38.058 0.400 1 846 78 78 TYR CD1 C 121.138 0.400 3 847 78 78 TYR CD2 C 121.138 0.400 3 848 78 78 TYR CE1 C 121.780 0.400 3 849 78 78 TYR CE2 C 121.780 0.400 3 850 78 78 TYR N N 122.875 0.400 1 851 79 79 ASN H H 9.259 0.020 1 852 79 79 ASN HA H 4.510 0.020 1 853 79 79 ASN HB2 H 2.994 0.020 2 854 79 79 ASN HB3 H 2.922 0.020 2 855 79 79 ASN HD21 H 6.883 0.020 2 856 79 79 ASN HD22 H 7.682 0.020 2 857 79 79 ASN C C 178.260 0.400 1 858 79 79 ASN CA C 55.430 0.400 1 859 79 79 ASN CB C 37.055 0.400 1 860 79 79 ASN N N 119.127 0.400 1 861 79 79 ASN ND2 N 110.892 0.400 1 862 80 80 ALA H H 7.968 0.020 1 863 80 80 ALA HA H 4.260 0.020 1 864 80 80 ALA HB H 1.570 0.020 1 865 80 80 ALA C C 178.960 0.400 1 866 80 80 ALA CA C 55.350 0.400 1 867 80 80 ALA CB C 18.480 0.400 1 868 80 80 ALA N N 124.549 0.400 1 869 81 81 VAL H H 8.358 0.020 1 870 81 81 VAL HA H 3.420 0.020 1 871 81 81 VAL HB H 2.109 0.020 1 872 81 81 VAL HG1 H 0.699 0.020 2 873 81 81 VAL HG2 H 1.158 0.020 2 874 81 81 VAL C C 177.200 0.400 1 875 81 81 VAL CA C 67.150 0.400 1 876 81 81 VAL CB C 31.441 0.400 1 877 81 81 VAL CG1 C 21.971 0.400 2 878 81 81 VAL CG2 C 23.140 0.400 2 879 81 81 VAL N N 118.191 0.400 1 880 82 82 HIS H H 8.447 0.020 1 881 82 82 HIS HA H 4.040 0.020 1 882 82 82 HIS HB2 H 3.225 0.020 2 883 82 82 HIS HB3 H 2.956 0.020 2 884 82 82 HIS HD2 H 6.875 0.020 1 885 82 82 HIS C C 177.120 0.400 1 886 82 82 HIS CA C 60.160 0.400 1 887 82 82 HIS CB C 27.730 0.400 1 888 82 82 HIS CD2 C 119.460 0.400 1 889 82 82 HIS N N 115.938 0.400 1 890 83 83 SER H H 8.652 0.020 1 891 83 83 SER HA H 4.310 0.020 1 892 83 83 SER HB2 H 4.017 0.020 2 893 83 83 SER HB3 H 4.017 0.020 2 894 83 83 SER C C 176.720 0.400 1 895 83 83 SER CA C 61.353 0.400 1 896 83 83 SER CB C 62.562 0.400 1 897 83 83 SER N N 116.378 0.400 1 898 84 84 ALA H H 8.359 0.020 1 899 84 84 ALA HA H 4.020 0.020 1 900 84 84 ALA HB H 1.360 0.020 1 901 84 84 ALA C C 178.370 0.400 1 902 84 84 ALA CA C 55.030 0.400 1 903 84 84 ALA CB C 18.390 0.400 1 904 84 84 ALA N N 124.208 0.400 1 905 85 85 ALA H H 8.106 0.020 1 906 85 85 ALA HA H 3.630 0.020 1 907 85 85 ALA HB H 1.180 0.020 1 908 85 85 ALA C C 179.500 0.400 1 909 85 85 ALA CA C 56.180 0.400 1 910 85 85 ALA CB C 18.440 0.400 1 911 85 85 ALA N N 120.060 0.400 1 912 86 86 LYS H H 8.009 0.020 1 913 86 86 LYS HA H 4.130 0.020 1 914 86 86 LYS HB2 H 1.953 0.020 2 915 86 86 LYS HB3 H 2.026 0.020 2 916 86 86 LYS HG2 H 1.542 0.020 2 917 86 86 LYS HG3 H 1.484 0.020 2 918 86 86 LYS HD2 H 1.693 0.020 2 919 86 86 LYS HD3 H 1.693 0.020 2 920 86 86 LYS HE2 H 3.005 0.020 2 921 86 86 LYS HE3 H 3.005 0.020 2 922 86 86 LYS C C 180.560 0.400 1 923 86 86 LYS CA C 59.100 0.400 1 924 86 86 LYS CB C 31.803 0.400 1 925 86 86 LYS CG C 24.641 0.400 1 926 86 86 LYS CD C 29.198 0.400 1 927 86 86 LYS CE C 41.977 0.400 1 928 86 86 LYS N N 119.251 0.400 1 929 87 87 THR H H 8.601 0.020 1 930 87 87 THR HA H 3.904 0.020 1 931 87 87 THR HB H 4.374 0.020 1 932 87 87 THR HG2 H 1.291 0.020 1 933 87 87 THR C C 175.240 0.400 1 934 87 87 THR CA C 66.692 0.400 1 935 87 87 THR CB C 68.713 0.400 1 936 87 87 THR CG2 C 22.594 0.400 1 937 87 87 THR N N 118.889 0.400 1 938 88 88 MET H H 7.301 0.020 1 939 88 88 MET HA H 4.210 0.020 1 940 88 88 MET HB2 H 2.093 0.020 2 941 88 88 MET HB3 H 2.187 0.020 2 942 88 88 MET HG2 H 1.951 0.020 2 943 88 88 MET HG3 H 2.731 0.020 2 944 88 88 MET HE H 1.806 0.020 1 945 88 88 MET C C 174.540 0.400 1 946 88 88 MET CA C 57.520 0.400 1 947 88 88 MET CB C 35.066 0.400 1 948 88 88 MET CG C 32.654 0.400 1 949 88 88 MET CE C 16.269 0.400 1 950 88 88 MET N N 115.319 0.400 1 951 89 89 GLY H H 8.033 0.020 1 952 89 89 GLY HA2 H 4.140 0.020 2 953 89 89 GLY HA3 H 3.900 0.020 2 954 89 89 GLY C C 174.100 0.400 1 955 89 89 GLY CA C 45.900 0.400 1 956 89 89 GLY N N 108.661 0.400 1 957 90 90 ILE H H 7.899 0.020 1 958 90 90 ILE HA H 4.000 0.020 1 959 90 90 ILE HB H 1.480 0.020 1 960 90 90 ILE HG12 H 0.793 0.020 2 961 90 90 ILE HG13 H 1.571 0.020 2 962 90 90 ILE HG2 H 1.023 0.020 1 963 90 90 ILE HD1 H 0.921 0.020 1 964 90 90 ILE C C 174.440 0.400 1 965 90 90 ILE CA C 61.150 0.400 1 966 90 90 ILE CB C 40.221 0.400 1 967 90 90 ILE CG1 C 27.710 0.400 1 968 90 90 ILE CG2 C 18.718 0.400 1 969 90 90 ILE CD1 C 14.042 0.400 1 970 90 90 ILE N N 118.792 0.400 1 971 91 91 ASP H H 8.609 0.020 1 972 91 91 ASP HA H 4.970 0.020 1 973 91 91 ASP HB2 H 2.898 0.020 2 974 91 91 ASP HB3 H 2.898 0.020 2 975 91 91 ASP C C 175.180 0.400 1 976 91 91 ASP CA C 54.200 0.400 1 977 91 91 ASP CB C 40.491 0.400 1 978 91 91 ASP N N 124.017 0.400 1 979 92 92 THR H H 8.284 0.020 1 980 92 92 THR HA H 4.340 0.020 1 981 92 92 THR HB H 4.040 0.020 1 982 92 92 THR HG2 H 1.102 0.020 1 983 92 92 THR C C 171.840 0.400 1 984 92 92 THR CA C 61.240 0.400 1 985 92 92 THR CB C 70.350 0.400 1 986 92 92 THR CG2 C 20.766 0.400 1 987 92 92 THR N N 114.339 0.400 1 988 93 93 TRP H H 7.549 0.020 1 989 93 93 TRP HA H 4.540 0.020 1 990 93 93 TRP HB2 H 3.298 0.020 2 991 93 93 TRP HB3 H 3.243 0.020 2 992 93 93 TRP HD1 H 6.701 0.020 1 993 93 93 TRP HE1 H 9.419 0.020 1 994 93 93 TRP HE3 H 6.743 0.020 1 995 93 93 TRP HZ2 H 6.743 0.020 1 996 93 93 TRP HH2 H 6.865 0.020 1 997 93 93 TRP C C 178.790 0.400 1 998 93 93 TRP CA C 58.180 0.400 1 999 93 93 TRP CB C 29.442 0.400 1 1000 93 93 TRP CD1 C 126.293 0.400 1 1001 93 93 TRP CE3 C 126.306 0.400 1 1002 93 93 TRP CZ2 C 113.141 0.400 1 1003 93 93 TRP CH2 C 126.306 0.400 1 1004 93 93 TRP N N 126.688 0.400 1 1005 93 93 TRP NE1 N 126.626 0.400 1 stop_ save_