data_15687 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Automated NMR Structure of the TA0895 by FAPSY ; _BMRB_accession_number 15687 _BMRB_flat_file_name bmr15687.str _Entry_type original _Submission_date 2008-03-21 _Accession_date 2008-03-21 _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 Lee Woonghee . . 2 Jung Jin-Won . . 3 Lee Weontae . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 436 "13C chemical shifts" 273 "15N chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-14 original author . stop_ _Original_release_date 2012-08-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The Automated Suite for Protein Structure Determination by NMR Spectroscopy' _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 Lee Woonghee . . 2 Jung Jin-Won . . 3 Lee Weontae . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _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 TA0895 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TA0895 $TA0895 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_TA0895 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TA0895 _Molecular_mass 10231.843 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; MVTVRYYATLRPITKKKEET FNGISKISELLERLKVEYGS EFTKQMYDGNNLFKNVIILV NGNNITSMKGLDTEIKDDDK IDLFPPVAGG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 THR 4 VAL 5 ARG 6 TYR 7 TYR 8 ALA 9 THR 10 LEU 11 ARG 12 PRO 13 ILE 14 THR 15 LYS 16 LYS 17 LYS 18 GLU 19 GLU 20 THR 21 PHE 22 ASN 23 GLY 24 ILE 25 SER 26 LYS 27 ILE 28 SER 29 GLU 30 LEU 31 LEU 32 GLU 33 ARG 34 LEU 35 LYS 36 VAL 37 GLU 38 TYR 39 GLY 40 SER 41 GLU 42 PHE 43 THR 44 LYS 45 GLN 46 MET 47 TYR 48 ASP 49 GLY 50 ASN 51 ASN 52 LEU 53 PHE 54 LYS 55 ASN 56 VAL 57 ILE 58 ILE 59 LEU 60 VAL 61 ASN 62 GLY 63 ASN 64 ASN 65 ILE 66 THR 67 SER 68 MET 69 LYS 70 GLY 71 LEU 72 ASP 73 THR 74 GLU 75 ILE 76 LYS 77 ASP 78 ASP 79 ASP 80 LYS 81 ILE 82 ASP 83 LEU 84 PHE 85 PRO 86 PRO 87 VAL 88 ALA 89 GLY 90 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2G1E "Solution Structure Of Ta0895" 100.00 90 100.00 100.00 1.88e-56 PDB 2K22 "Automated Nmr Structure Of The Ta0895 By Fapsy" 100.00 90 100.00 100.00 1.88e-56 EMBL CAC12024 "conserved hypothetical protein [Thermoplasma acidophilum]" 100.00 90 100.00 100.00 1.88e-56 REF WP_010901305 "molybdopterin synthase sulfur carrier subunit [Thermoplasma acidophilum]" 100.00 90 100.00 100.00 1.88e-56 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $TA0895 'THERMOPLASMA ACIDOPHILUM' 2303 Archaea . THERMOPLASMA ACIDOPHILUM TA0895 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $TA0895 'recombinant technology' . ESCHERICHIA COLI BL21(DE3) PLASMID PET 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 $TA0895 1.5 mM '[U-95% 13C; U-95% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert P.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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' 0.025 . M pH 7.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D 1H-13C NOESY' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D H(CCO)NH' '3D C(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name TA0895 _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 MET HA H 5.130 0.020 1 2 1 1 MET HB2 H 1.985 0.020 2 3 1 1 MET HB3 H 1.867 0.020 2 4 1 1 MET HG2 H 2.358 0.020 2 5 1 1 MET HG3 H 2.267 0.020 2 6 1 1 MET CB C 35.700 0.200 1 7 1 1 MET CG C 32.551 0.200 1 8 2 2 VAL H H 8.640 0.020 1 9 2 2 VAL HA H 4.790 0.020 1 10 2 2 VAL HB H 1.891 0.020 1 11 2 2 VAL HG1 H 0.783 0.020 2 12 2 2 VAL HG2 H 0.704 0.020 2 13 2 2 VAL CA C 59.900 0.200 1 14 2 2 VAL CB C 35.100 0.200 1 15 2 2 VAL CG1 C 22.224 0.200 2 16 2 2 VAL CG2 C 20.307 0.200 2 17 2 2 VAL N N 118.400 0.200 1 18 3 3 THR H H 8.060 0.020 1 19 3 3 THR HA H 4.650 0.020 1 20 3 3 THR HB H 3.710 0.020 1 21 3 3 THR HG2 H 0.855 0.020 . 22 3 3 THR CA C 62.900 0.200 1 23 3 3 THR CB C 70.800 0.200 1 24 3 3 THR CG2 C 21.331 0.200 1 25 3 3 THR N N 119.400 0.200 1 26 4 4 VAL H H 9.230 0.020 1 27 4 4 VAL HA H 4.670 0.020 1 28 4 4 VAL HB H 1.750 0.020 1 29 4 4 VAL HG1 H 0.814 0.020 2 30 4 4 VAL HG2 H 0.550 0.020 2 31 4 4 VAL CA C 60.600 0.200 1 32 4 4 VAL CB C 34.600 0.200 1 33 4 4 VAL CG1 C 24.247 0.200 2 34 4 4 VAL CG2 C 22.867 0.200 2 35 4 4 VAL N N 128.300 0.200 1 36 5 5 ARG H H 8.880 0.020 1 37 5 5 ARG HA H 4.530 0.020 1 38 5 5 ARG HB2 H 2.320 0.020 2 39 5 5 ARG HB3 H 1.750 0.020 2 40 5 5 ARG CA C 55.700 0.200 1 41 5 5 ARG CB C 32.000 0.200 1 42 5 5 ARG CD C 43.972 0.200 1 43 5 5 ARG N N 124.700 0.200 1 44 6 6 TYR H H 7.460 0.020 1 45 6 6 TYR HA H 4.630 0.020 1 46 6 6 TYR HB2 H 2.580 0.020 2 47 6 6 TYR HB3 H 2.439 0.020 2 48 6 6 TYR HE1 H 6.448 0.020 3 49 6 6 TYR HE2 H 6.448 0.020 3 50 6 6 TYR CA C 56.400 0.200 1 51 6 6 TYR CB C 41.100 0.200 1 52 6 6 TYR N N 119.300 0.200 1 53 7 7 TYR H H 6.770 0.020 1 54 7 7 TYR HA H 4.460 0.020 1 55 7 7 TYR HB2 H 3.070 0.020 2 56 7 7 TYR HB3 H 2.329 0.020 2 57 7 7 TYR HE1 H 6.472 0.020 3 58 7 7 TYR HE2 H 6.472 0.020 3 59 7 7 TYR CA C 58.400 0.200 1 60 7 7 TYR CB C 43.000 0.200 1 61 7 7 TYR N N 117.800 0.200 1 62 8 8 ALA H H 9.380 0.020 1 63 8 8 ALA HA H 3.930 0.020 1 64 8 8 ALA HB H 1.550 0.020 1 65 8 8 ALA CA C 53.900 0.200 1 66 8 8 ALA CB C 18.400 0.200 1 67 8 8 ALA N N 122.800 0.200 1 68 9 9 THR H H 7.120 0.020 1 69 9 9 THR HA H 3.850 0.020 1 70 9 9 THR HB H 4.320 0.020 1 71 9 9 THR HG2 H 1.192 0.020 . 72 9 9 THR CA C 64.300 0.200 1 73 9 9 THR CB C 68.900 0.200 1 74 9 9 THR CG2 C 23.350 0.200 1 75 9 9 THR N N 111.400 0.200 1 76 10 10 LEU H H 7.980 0.020 1 77 10 10 LEU HA H 4.210 0.020 1 78 10 10 LEU HB2 H 2.010 0.020 2 79 10 10 LEU HB3 H 1.164 0.020 2 80 10 10 LEU HD1 H 0.654 0.020 2 81 10 10 LEU HD2 H 1.085 0.020 2 82 10 10 LEU HG H 1.336 0.020 1 83 10 10 LEU CA C 56.900 0.200 1 84 10 10 LEU CB C 43.500 0.200 1 85 10 10 LEU CD1 C 27.423 0.200 2 86 10 10 LEU CD2 C 22.953 0.200 2 87 10 10 LEU N N 118.000 0.200 1 88 11 11 ARG H H 7.420 0.020 1 89 11 11 ARG HA H 4.040 0.020 1 90 11 11 ARG HB2 H 2.010 0.020 2 91 11 11 ARG HB3 H 1.580 0.020 2 92 11 11 ARG CA C 61.500 0.200 1 93 11 11 ARG CB C 28.100 0.200 1 94 11 11 ARG N N 118.600 0.200 1 95 12 12 PRO HA H 4.190 0.020 1 96 12 12 PRO HB2 H 1.863 0.020 2 97 12 12 PRO HB3 H 2.203 0.020 2 98 12 12 PRO HG2 H 1.711 0.020 2 99 12 12 PRO HG3 H 1.616 0.020 2 100 12 12 PRO CA C 65.300 0.200 1 101 12 12 PRO CB C 31.800 0.200 1 102 12 12 PRO CD C 50.886 0.200 1 103 12 12 PRO CG C 28.543 0.200 1 104 13 13 ILE H H 6.590 0.020 1 105 13 13 ILE HA H 3.750 0.020 1 106 13 13 ILE HB H 1.860 0.020 1 107 13 13 ILE HD1 H 0.719 0.020 1 108 13 13 ILE HG12 H 1.518 0.020 2 109 13 13 ILE HG13 H 1.015 0.020 2 110 13 13 ILE HG2 H 0.725 0.020 1 111 13 13 ILE CA C 63.500 0.200 1 112 13 13 ILE CB C 39.400 0.200 1 113 13 13 ILE CD1 C 14.886 0.200 1 114 13 13 ILE CG1 C 28.882 0.200 1 115 13 13 ILE CG2 C 17.729 0.200 1 116 13 13 ILE N N 114.400 0.200 1 117 14 14 THR H H 7.750 0.020 1 118 14 14 THR HA H 3.500 0.020 1 119 14 14 THR HB H 3.206 0.020 1 120 14 14 THR CA C 62.500 0.200 1 121 14 14 THR CB C 69.600 0.200 1 122 14 14 THR CG2 C 18.419 0.200 1 123 14 14 THR N N 109.200 0.200 1 124 15 15 LYS H H 8.000 0.020 1 125 15 15 LYS HA H 3.600 0.020 1 126 15 15 LYS CA C 57.800 0.200 1 127 15 15 LYS CB C 29.600 0.200 1 128 15 15 LYS CD C 25.406 0.200 1 129 15 15 LYS CE C 42.779 0.200 1 130 15 15 LYS CG C 23.663 0.200 1 131 15 15 LYS N N 114.400 0.200 1 132 16 16 LYS H H 7.960 0.020 1 133 16 16 LYS HA H 4.500 0.020 1 134 16 16 LYS HB2 H 1.930 0.020 2 135 16 16 LYS HB3 H 1.330 0.020 2 136 16 16 LYS HE2 H 2.977 0.020 2 137 16 16 LYS HE3 H 2.977 0.020 2 138 16 16 LYS CA C 55.800 0.200 1 139 16 16 LYS CB C 36.400 0.200 1 140 16 16 LYS CD C 30.062 0.200 1 141 16 16 LYS CE C 42.354 0.200 1 142 16 16 LYS N N 116.600 0.200 1 143 17 17 LYS H H 8.510 0.020 1 144 17 17 LYS HA H 4.080 0.020 1 145 17 17 LYS HB2 H 1.660 0.020 2 146 17 17 LYS HB3 H 1.660 0.020 2 147 17 17 LYS HE2 H 2.750 0.020 2 148 17 17 LYS HE3 H 2.750 0.020 2 149 17 17 LYS CA C 58.500 0.200 1 150 17 17 LYS CB C 34.000 0.200 1 151 17 17 LYS CD C 28.717 0.200 1 152 17 17 LYS CE C 41.836 0.200 1 153 17 17 LYS CG C 25.430 0.200 1 154 17 17 LYS N N 117.300 0.200 1 155 18 18 GLU H H 7.480 0.020 1 156 18 18 GLU HA H 5.270 0.020 1 157 18 18 GLU HB2 H 1.660 0.020 2 158 18 18 GLU HB3 H 1.610 0.020 2 159 18 18 GLU HG2 H 1.867 0.020 2 160 18 18 GLU HG3 H 1.730 0.020 2 161 18 18 GLU CA C 54.700 0.200 1 162 18 18 GLU CB C 33.800 0.200 1 163 18 18 GLU CG C 35.255 0.200 1 164 18 18 GLU N N 114.900 0.200 1 165 19 19 GLU H H 8.960 0.020 1 166 19 19 GLU HA H 4.500 0.020 1 167 19 19 GLU HB2 H 2.020 0.020 2 168 19 19 GLU HB3 H 1.610 0.020 2 169 19 19 GLU HG2 H 2.306 0.020 2 170 19 19 GLU HG3 H 2.306 0.020 2 171 19 19 GLU CA C 56.000 0.200 1 172 19 19 GLU CB C 33.500 0.200 1 173 19 19 GLU CG C 34.578 0.200 1 174 19 19 GLU N N 119.300 0.200 1 175 20 20 THR H H 7.960 0.020 1 176 20 20 THR HA H 5.370 0.020 1 177 20 20 THR HB H 3.870 0.020 1 178 20 20 THR HG2 H 1.018 0.020 . 179 20 20 THR CA C 60.300 0.200 1 180 20 20 THR CB C 71.800 0.200 1 181 20 20 THR CG2 C 22.360 0.200 1 182 20 20 THR N N 113.400 0.200 1 183 21 21 PHE H H 8.550 0.020 1 184 21 21 PHE HA H 4.630 0.020 1 185 21 21 PHE HB2 H 2.830 0.020 2 186 21 21 PHE CA C 57.600 0.200 1 187 21 21 PHE CB C 45.300 0.200 1 188 21 21 PHE N N 118.400 0.200 1 189 22 22 ASN H H 8.630 0.020 1 190 22 22 ASN HA H 4.900 0.020 1 191 22 22 ASN HB2 H 2.830 0.020 2 192 22 22 ASN HB3 H 2.768 0.020 2 193 22 22 ASN CA C 52.400 0.200 1 194 22 22 ASN CB C 42.200 0.200 1 195 22 22 ASN N N 118.000 0.200 1 196 23 23 GLY H H 8.390 0.020 1 197 23 23 GLY HA2 H 3.770 0.020 2 198 23 23 GLY HA3 H 3.913 0.020 2 199 23 23 GLY CA C 47.300 0.200 1 200 23 23 GLY N N 107.900 0.200 1 201 24 24 ILE H H 7.860 0.020 1 202 24 24 ILE HA H 4.070 0.020 1 203 24 24 ILE HB H 1.580 0.020 1 204 24 24 ILE HD1 H 0.400 0.020 1 205 24 24 ILE HG12 H 1.128 0.020 2 206 24 24 ILE HG13 H 0.952 0.020 2 207 24 24 ILE HG2 H 0.638 0.020 1 208 24 24 ILE CA C 60.600 0.200 1 209 24 24 ILE CB C 38.900 0.200 1 210 24 24 ILE CD1 C 12.748 0.200 1 211 24 24 ILE CG1 C 27.286 0.200 1 212 24 24 ILE CG2 C 19.370 0.200 1 213 24 24 ILE N N 119.800 0.200 1 214 25 25 SER H H 8.870 0.020 1 215 25 25 SER HA H 4.790 0.020 1 216 25 25 SER HB2 H 3.900 0.020 2 217 25 25 SER HB3 H 3.722 0.020 2 218 25 25 SER CA C 60.200 0.200 1 219 25 25 SER CB C 65.800 0.200 1 220 25 25 SER N N 119.600 0.200 1 221 26 26 LYS H H 7.240 0.020 1 222 26 26 LYS HA H 5.280 0.020 1 223 26 26 LYS HB2 H 1.830 0.020 2 224 26 26 LYS HB3 H 1.469 0.020 2 225 26 26 LYS HE2 H 2.844 0.020 2 226 26 26 LYS HE3 H 2.844 0.020 2 227 26 26 LYS HG2 H 1.292 0.020 2 228 26 26 LYS HG3 H 1.292 0.020 2 229 26 26 LYS CA C 55.500 0.200 1 230 26 26 LYS CB C 38.600 0.200 1 231 26 26 LYS CD C 30.226 0.200 1 232 26 26 LYS CE C 42.202 0.200 1 233 26 26 LYS CG C 25.268 0.200 1 234 26 26 LYS N N 118.200 0.200 1 235 27 27 ILE H H 8.220 0.020 1 236 27 27 ILE HA H 3.650 0.020 1 237 27 27 ILE HB H 1.830 0.020 1 238 27 27 ILE HD1 H 0.526 0.020 1 239 27 27 ILE HG12 H 1.583 0.020 2 240 27 27 ILE HG13 H 1.319 0.020 2 241 27 27 ILE HG2 H 0.799 0.020 1 242 27 27 ILE CA C 62.500 0.200 1 243 27 27 ILE CB C 35.000 0.200 1 244 27 27 ILE CD1 C 9.460 0.200 1 245 27 27 ILE CG1 C 27.464 0.200 1 246 27 27 ILE CG2 C 18.370 0.200 1 247 27 27 ILE N N 122.200 0.200 1 248 28 28 SER H H 8.690 0.020 1 249 28 28 SER HA H 4.150 0.020 1 250 28 28 SER HB2 H 3.840 0.020 2 251 28 28 SER HB3 H 3.838 0.020 2 252 28 28 SER CA C 61.700 0.200 1 253 28 28 SER CB C 65.900 0.200 1 254 28 28 SER N N 114.800 0.200 1 255 29 29 GLU H H 6.530 0.020 1 256 29 29 GLU HA H 3.970 0.020 1 257 29 29 GLU HB2 H 1.893 0.020 2 258 29 29 GLU HB3 H 1.890 0.020 2 259 29 29 GLU HG2 H 2.149 0.020 2 260 29 29 GLU HG3 H 2.149 0.020 2 261 29 29 GLU CA C 58.600 0.200 1 262 29 29 GLU CB C 31.000 0.200 1 263 29 29 GLU CG C 36.744 0.200 1 264 29 29 GLU N N 122.000 0.200 1 265 30 30 LEU H H 7.570 0.020 1 266 30 30 LEU HA H 3.700 0.020 1 267 30 30 LEU HB2 H 2.195 0.020 2 268 30 30 LEU HB3 H 1.115 0.020 2 269 30 30 LEU HD1 H 0.682 0.020 2 270 30 30 LEU HD2 H 0.340 0.020 2 271 30 30 LEU HG H 1.253 0.020 1 272 30 30 LEU CA C 58.400 0.200 1 273 30 30 LEU CB C 41.800 0.200 1 274 30 30 LEU CD1 C 27.192 0.200 2 275 30 30 LEU CD2 C 23.267 0.200 2 276 30 30 LEU N N 121.500 0.200 1 277 31 31 LEU H H 8.070 0.020 1 278 31 31 LEU HA H 3.850 0.020 1 279 31 31 LEU HB2 H 1.840 0.020 2 280 31 31 LEU HB3 H 1.840 0.020 2 281 31 31 LEU HG H 0.814 0.020 1 282 31 31 LEU CA C 58.900 0.200 1 283 31 31 LEU CB C 40.600 0.200 1 284 31 31 LEU CD1 C 21.710 0.200 2 285 31 31 LEU CG C 27.089 0.200 1 286 31 31 LEU N N 117.600 0.200 1 287 32 32 GLU H H 7.570 0.020 1 288 32 32 GLU HA H 3.810 0.020 1 289 32 32 GLU HB2 H 1.930 0.020 2 290 32 32 GLU HB3 H 1.930 0.020 2 291 32 32 GLU HG2 H 2.258 0.020 2 292 32 32 GLU HG3 H 2.258 0.020 2 293 32 32 GLU CA C 59.700 0.200 1 294 32 32 GLU CB C 29.400 0.200 1 295 32 32 GLU CG C 36.134 0.200 1 296 32 32 GLU N N 116.500 0.200 1 297 33 33 ARG H H 7.570 0.020 1 298 33 33 ARG HA H 3.940 0.020 1 299 33 33 ARG HB2 H 1.599 0.020 2 300 33 33 ARG HB3 H 1.600 0.020 2 301 33 33 ARG CA C 58.100 0.200 1 302 33 33 ARG CB C 29.100 0.200 1 303 33 33 ARG CD C 41.444 0.200 1 304 33 33 ARG CG C 26.851 0.200 1 305 33 33 ARG N N 119.600 0.200 1 306 34 34 LEU H H 8.070 0.020 1 307 34 34 LEU HA H 3.600 0.020 1 308 34 34 LEU HB2 H 1.452 0.020 2 309 34 34 LEU HB3 H 0.088 0.020 2 310 34 34 LEU HD1 H 0.867 0.020 2 311 34 34 LEU HD2 H 0.750 0.020 2 312 34 34 LEU HG H 1.564 0.020 1 313 34 34 LEU CA C 58.200 0.200 1 314 34 34 LEU CB C 41.700 0.200 1 315 34 34 LEU CD1 C 28.433 0.200 2 316 34 34 LEU CD2 C 25.256 0.200 2 317 34 34 LEU CG C 27.246 0.200 1 318 34 34 LEU N N 119.900 0.200 1 319 35 35 LYS H H 7.790 0.020 1 320 35 35 LYS HA H 3.730 0.020 1 321 35 35 LYS HB2 H 1.800 0.020 2 322 35 35 LYS HB3 H 1.624 0.020 2 323 35 35 LYS HE2 H 2.404 0.020 2 324 35 35 LYS HE3 H 2.404 0.020 2 325 35 35 LYS HG2 H 1.359 0.020 2 326 35 35 LYS HG3 H 1.359 0.020 2 327 35 35 LYS CA C 61.000 0.200 1 328 35 35 LYS CB C 33.100 0.200 1 329 35 35 LYS CD C 29.843 0.200 1 330 35 35 LYS CE C 42.028 0.200 1 331 35 35 LYS N N 118.300 0.200 1 332 36 36 VAL H H 7.210 0.020 1 333 36 36 VAL HA H 3.520 0.020 1 334 36 36 VAL HB H 2.030 0.020 1 335 36 36 VAL HG1 H 0.893 0.020 2 336 36 36 VAL HG2 H 0.748 0.020 2 337 36 36 VAL CA C 66.400 0.200 1 338 36 36 VAL CB C 32.300 0.200 1 339 36 36 VAL CG1 C 21.653 0.200 2 340 36 36 VAL CG2 C 23.144 0.200 2 341 36 36 VAL N N 119.000 0.200 1 342 37 37 GLU H H 8.140 0.020 1 343 37 37 GLU HA H 3.670 0.020 1 344 37 37 GLU HB2 H 2.030 0.020 2 345 37 37 GLU HB3 H 2.030 0.020 2 346 37 37 GLU CA C 59.000 0.200 1 347 37 37 GLU CB C 30.200 0.200 1 348 37 37 GLU CG C 34.537 0.200 1 349 37 37 GLU N N 118.700 0.200 1 350 38 38 TYR H H 8.170 0.020 1 351 38 38 TYR HA H 4.650 0.020 1 352 38 38 TYR HB2 H 3.000 0.020 2 353 38 38 TYR HB3 H 2.240 0.020 2 354 38 38 TYR CA C 59.100 0.200 1 355 38 38 TYR CB C 40.300 0.200 1 356 38 38 TYR N N 112.500 0.200 1 357 39 39 GLY H H 7.370 0.020 1 358 39 39 GLY HA2 H 4.010 0.020 2 359 39 39 GLY HA3 H 4.010 0.020 2 360 39 39 GLY CA C 46.700 0.200 1 361 39 39 GLY N N 108.200 0.200 1 362 40 40 SER H H 7.760 0.020 1 363 40 40 SER N N 121.100 0.200 1 364 41 41 GLU H H 9.090 0.020 1 365 41 41 GLU HA H 4.030 0.020 1 366 41 41 GLU HB2 H 1.990 0.020 2 367 41 41 GLU HB3 H 1.990 0.020 2 368 41 41 GLU HG2 H 2.326 0.020 2 369 41 41 GLU HG3 H 2.326 0.020 2 370 41 41 GLU CA C 60.100 0.200 1 371 41 41 GLU CB C 30.100 0.200 1 372 41 41 GLU CG C 37.350 0.200 1 373 41 41 GLU N N 120.600 0.200 1 374 42 42 PHE H H 7.310 0.020 1 375 42 42 PHE HA H 3.840 0.020 1 376 42 42 PHE HB2 H 3.339 0.020 2 377 42 42 PHE HB3 H 2.720 0.020 2 378 42 42 PHE CA C 62.200 0.200 1 379 42 42 PHE CB C 40.800 0.200 1 380 42 42 PHE N N 117.900 0.200 1 381 43 43 THR H H 8.190 0.020 1 382 43 43 THR HA H 3.640 0.020 1 383 43 43 THR HB H 4.120 0.020 1 384 43 43 THR HG2 H 0.986 0.020 . 385 43 43 THR CA C 67.300 0.200 1 386 43 43 THR CB C 68.500 0.200 1 387 43 43 THR CG2 C 23.375 0.200 1 388 43 43 THR N N 115.800 0.200 1 389 44 44 LYS H H 8.570 0.020 1 390 44 44 LYS HA H 4.170 0.020 1 391 44 44 LYS HB2 H 1.810 0.020 2 392 44 44 LYS HB3 H 1.810 0.020 2 393 44 44 LYS HE2 H 2.840 0.020 2 394 44 44 LYS HE3 H 2.840 0.020 2 395 44 44 LYS HG2 H 1.412 0.020 2 396 44 44 LYS HG3 H 1.412 0.020 2 397 44 44 LYS CA C 59.300 0.200 1 398 44 44 LYS CB C 33.100 0.200 1 399 44 44 LYS CD C 29.809 0.200 1 400 44 44 LYS CE C 42.472 0.200 1 401 44 44 LYS CG C 25.617 0.200 1 402 44 44 LYS N N 119.300 0.200 1 403 45 45 GLN H H 7.020 0.020 1 404 45 45 GLN HA H 4.080 0.020 1 405 45 45 GLN HB2 H 1.820 0.020 2 406 45 45 GLN HB3 H 1.810 0.020 2 407 45 45 GLN HG2 H 2.263 0.020 2 408 45 45 GLN HG3 H 2.062 0.020 2 409 45 45 GLN CA C 57.400 0.200 1 410 45 45 GLN CB C 30.000 0.200 1 411 45 45 GLN CG C 34.722 0.200 1 412 45 45 GLN N N 113.500 0.200 1 413 46 46 MET H H 6.940 0.020 1 414 46 46 MET HA H 4.570 0.020 1 415 46 46 MET HB2 H 1.451 0.020 2 416 46 46 MET HB3 H 1.450 0.020 2 417 46 46 MET HG2 H 1.904 0.020 2 418 46 46 MET HG3 H 1.904 0.020 2 419 46 46 MET CA C 55.500 0.200 1 420 46 46 MET CB C 34.400 0.200 1 421 46 46 MET CG C 32.736 0.200 1 422 46 46 MET N N 111.200 0.200 1 423 47 47 TYR H H 8.390 0.020 1 424 47 47 TYR HA H 4.140 0.020 1 425 47 47 TYR HB2 H 2.700 0.020 2 426 47 47 TYR HB3 H 2.440 0.020 2 427 47 47 TYR HE1 H 6.411 0.020 3 428 47 47 TYR HE2 H 6.411 0.020 3 429 47 47 TYR CA C 58.800 0.200 1 430 47 47 TYR CB C 40.700 0.200 1 431 47 47 TYR N N 117.600 0.200 1 432 48 48 ASP H H 8.030 0.020 1 433 48 48 ASP HA H 4.890 0.020 1 434 48 48 ASP HB2 H 2.773 0.020 2 435 48 48 ASP HB3 H 2.517 0.020 2 436 48 48 ASP CA C 51.600 0.200 1 437 48 48 ASP CB C 41.200 0.200 1 438 48 48 ASP N N 122.000 0.200 1 439 49 49 GLY H H 8.010 0.020 1 440 49 49 GLY HA2 H 3.500 0.020 2 441 49 49 GLY HA3 H 3.830 0.020 2 442 49 49 GLY CA C 47.200 0.200 1 443 49 49 GLY N N 112.800 0.200 1 444 50 50 ASN HA H 4.490 0.020 1 445 50 50 ASN HB2 H 2.686 0.020 2 446 50 50 ASN HB3 H 2.459 0.020 2 447 50 50 ASN CA C 54.000 0.200 1 448 50 50 ASN CB C 39.900 0.200 1 449 51 51 ASN H H 7.520 0.020 1 450 51 51 ASN HA H 4.930 0.020 1 451 51 51 ASN HB2 H 2.690 0.020 2 452 51 51 ASN HB3 H 2.572 0.020 2 453 51 51 ASN CA C 52.100 0.200 1 454 51 51 ASN CB C 42.200 0.200 1 455 51 51 ASN N N 116.700 0.200 1 456 52 52 LEU H H 8.530 0.020 1 457 52 52 LEU HA H 3.840 0.020 1 458 52 52 LEU HB2 H 1.220 0.020 2 459 52 52 LEU HB3 H 1.220 0.020 2 460 52 52 LEU HD1 H 0.586 0.020 2 461 52 52 LEU HD2 H 0.156 0.020 2 462 52 52 LEU HG H 1.330 0.020 1 463 52 52 LEU CA C 55.400 0.200 1 464 52 52 LEU CB C 43.200 0.200 1 465 52 52 LEU CD1 C 26.475 0.200 2 466 52 52 LEU CD2 C 23.917 0.200 2 467 52 52 LEU CG C 26.902 0.200 1 468 52 52 LEU N N 123.100 0.200 1 469 53 53 PHE H H 8.180 0.020 1 470 53 53 PHE HA H 4.230 0.020 1 471 53 53 PHE HB2 H 3.330 0.020 2 472 53 53 PHE HB3 H 2.469 0.020 2 473 53 53 PHE CA C 60.700 0.200 1 474 53 53 PHE CB C 40.400 0.200 1 475 53 53 PHE N N 122.100 0.200 1 476 54 54 LYS H H 8.740 0.020 1 477 54 54 LYS HA H 3.930 0.020 1 478 54 54 LYS HB2 H 1.730 0.020 2 479 54 54 LYS HB3 H 1.730 0.020 2 480 54 54 LYS HG2 H 1.409 0.020 2 481 54 54 LYS HG3 H 1.409 0.020 2 482 54 54 LYS CA C 59.100 0.200 1 483 54 54 LYS CB C 32.700 0.200 1 484 54 54 LYS CD C 28.944 0.200 1 485 54 54 LYS CE C 42.238 0.200 1 486 54 54 LYS N N 121.500 0.200 1 487 55 55 ASN H H 8.150 0.020 1 488 55 55 ASN HA H 4.600 0.020 1 489 55 55 ASN HB2 H 2.850 0.020 2 490 55 55 ASN HB3 H 2.675 0.020 2 491 55 55 ASN CA C 53.300 0.200 1 492 55 55 ASN CB C 37.600 0.200 1 493 55 55 ASN N N 111.300 0.200 1 494 56 56 VAL H H 7.000 0.020 1 495 56 56 VAL HA H 3.750 0.020 1 496 56 56 VAL HB H 2.060 0.020 1 497 56 56 VAL HG1 H 0.850 0.020 2 498 56 56 VAL HG2 H 1.219 0.020 2 499 56 56 VAL CA C 64.600 0.200 1 500 56 56 VAL CB C 32.500 0.200 1 501 56 56 VAL CG1 C 25.433 0.200 2 502 56 56 VAL CG2 C 22.349 0.200 2 503 56 56 VAL N N 119.500 0.200 1 504 57 57 ILE H H 8.160 0.020 1 505 57 57 ILE HA H 4.320 0.020 1 506 57 57 ILE HB H 1.530 0.020 1 507 57 57 ILE HD1 H 0.450 0.020 1 508 57 57 ILE HG12 H 1.270 0.020 2 509 57 57 ILE HG13 H 0.704 0.020 2 510 57 57 ILE HG2 H 0.604 0.020 1 511 57 57 ILE CA C 61.300 0.200 1 512 57 57 ILE CB C 41.000 0.200 1 513 57 57 ILE CD1 C 13.532 0.200 1 514 57 57 ILE CG1 C 27.752 0.200 1 515 57 57 ILE CG2 C 18.258 0.200 1 516 57 57 ILE N N 128.400 0.200 1 517 58 58 ILE H H 8.750 0.020 1 518 58 58 ILE HA H 5.080 0.020 1 519 58 58 ILE HB H 1.570 0.020 1 520 58 58 ILE HD1 H 0.597 0.020 1 521 58 58 ILE HG12 H 1.523 0.020 2 522 58 58 ILE HG13 H 0.838 0.020 2 523 58 58 ILE HG2 H 0.633 0.020 1 524 58 58 ILE CA C 60.700 0.200 1 525 58 58 ILE CB C 39.300 0.200 1 526 58 58 ILE CD1 C 14.332 0.200 1 527 58 58 ILE CG1 C 27.677 0.200 1 528 58 58 ILE CG2 C 17.381 0.200 1 529 58 58 ILE N N 127.200 0.200 1 530 59 59 LEU H H 8.600 0.020 1 531 59 59 LEU HA H 5.200 0.020 1 532 59 59 LEU HB2 H 2.115 0.020 2 533 59 59 LEU HB3 H 0.764 0.020 2 534 59 59 LEU HD1 H 0.485 0.020 2 535 59 59 LEU HG H 1.556 0.020 1 536 59 59 LEU CA C 52.400 0.200 1 537 59 59 LEU CB C 45.300 0.200 1 538 59 59 LEU CD1 C 22.857 0.200 2 539 59 59 LEU CD2 C 22.857 0.200 2 540 59 59 LEU CG C 27.048 0.200 1 541 59 59 LEU N N 123.200 0.200 1 542 60 60 VAL H H 9.090 0.020 1 543 60 60 VAL HA H 4.340 0.020 1 544 60 60 VAL HB H 1.780 0.020 1 545 60 60 VAL HG1 H 0.699 0.020 2 546 60 60 VAL CA C 62.000 0.200 1 547 60 60 VAL CB C 33.600 0.200 1 548 60 60 VAL CG1 C 21.899 0.200 2 549 60 60 VAL N N 119.800 0.200 1 550 61 61 ASN H H 9.600 0.020 1 551 61 61 ASN HA H 4.260 0.020 1 552 61 61 ASN HB2 H 2.911 0.020 2 553 61 61 ASN HB3 H 2.800 0.020 2 554 61 61 ASN CA C 54.800 0.200 1 555 61 61 ASN CB C 37.900 0.200 1 556 61 61 ASN N N 128.300 0.200 1 557 62 62 GLY H H 8.980 0.020 1 558 62 62 GLY HA2 H 4.130 0.020 2 559 62 62 GLY HA3 H 3.390 0.020 2 560 62 62 GLY CA C 45.900 0.200 1 561 62 62 GLY N N 101.900 0.200 1 562 63 63 ASN H H 7.930 0.020 1 563 63 63 ASN HA H 4.900 0.020 1 564 63 63 ASN HB2 H 2.770 0.020 2 565 63 63 ASN HB3 H 2.510 0.020 2 566 63 63 ASN CA C 52.200 0.200 1 567 63 63 ASN CB C 41.500 0.200 1 568 63 63 ASN N N 119.300 0.200 1 569 64 64 ASN HA H 4.690 0.020 1 570 64 64 ASN HB2 H 2.773 0.020 2 571 64 64 ASN HB3 H 2.467 0.020 2 572 64 64 ASN CA C 54.700 0.200 1 573 64 64 ASN CB C 38.700 0.200 1 574 65 65 ILE H H 8.360 0.020 1 575 65 65 ILE HA H 4.090 0.020 1 576 65 65 ILE HB H 2.050 0.020 1 577 65 65 ILE HD1 H 0.642 0.020 1 578 65 65 ILE HG2 H 0.946 0.020 1 579 65 65 ILE CA C 66.400 0.200 1 580 65 65 ILE CB C 37.900 0.200 1 581 65 65 ILE CD1 C 15.389 0.200 1 582 65 65 ILE CG2 C 19.630 0.200 1 583 65 65 ILE N N 123.300 0.200 1 584 66 66 THR H H 9.220 0.020 1 585 66 66 THR HA H 3.980 0.020 1 586 66 66 THR HB H 4.122 0.020 1 587 66 66 THR HG2 H 1.176 0.020 . 588 66 66 THR CA C 65.500 0.200 1 589 66 66 THR CB C 68.700 0.200 1 590 66 66 THR CG2 C 22.076 0.200 1 591 66 66 THR N N 118.800 0.200 1 592 67 67 SER H H 7.860 0.020 1 593 67 67 SER HA H 4.520 0.020 1 594 67 67 SER HB2 H 3.966 0.020 2 595 67 67 SER HB3 H 3.966 0.020 2 596 67 67 SER CA C 59.300 0.200 1 597 67 67 SER CB C 64.900 0.200 1 598 67 67 SER N N 116.300 0.200 1 599 68 68 MET H H 7.390 0.020 1 600 68 68 MET HA H 4.530 0.020 1 601 68 68 MET HB2 H 1.989 0.020 2 602 68 68 MET HB3 H 1.990 0.020 2 603 68 68 MET HG2 H 2.316 0.020 2 604 68 68 MET HG3 H 2.316 0.020 2 605 68 68 MET CA C 55.600 0.200 1 606 68 68 MET CB C 32.800 0.200 1 607 68 68 MET CG C 32.487 0.200 1 608 68 68 MET N N 124.000 0.200 1 609 69 69 LYS H H 7.570 0.020 1 610 69 69 LYS HA H 4.650 0.020 1 611 69 69 LYS HB2 H 1.940 0.020 2 612 69 69 LYS HB3 H 1.114 0.020 2 613 69 69 LYS HG2 H 1.272 0.020 2 614 69 69 LYS HG3 H 1.272 0.020 2 615 69 69 LYS CA C 54.800 0.200 1 616 69 69 LYS CB C 33.900 0.200 1 617 69 69 LYS CD C 30.044 0.200 1 618 69 69 LYS CE C 42.344 0.200 1 619 69 69 LYS CG C 25.614 0.200 1 620 69 69 LYS N N 121.500 0.200 1 621 70 70 GLY H H 8.100 0.020 1 622 70 70 GLY HA2 H 3.130 0.020 2 623 70 70 GLY HA3 H 3.910 0.020 2 624 70 70 GLY CA C 47.200 0.200 1 625 70 70 GLY N N 108.800 0.200 1 626 71 71 LEU H H 7.860 0.020 1 627 71 71 LEU HA H 3.790 0.020 1 628 71 71 LEU HB2 H 1.740 0.020 2 629 71 71 LEU HB3 H 1.360 0.020 2 630 71 71 LEU HD1 H 0.819 0.020 2 631 71 71 LEU HD2 H 0.632 0.020 2 632 71 71 LEU HG H 1.595 0.020 1 633 71 71 LEU CA C 57.600 0.200 1 634 71 71 LEU CB C 41.800 0.200 1 635 71 71 LEU CD1 C 25.430 0.200 2 636 71 71 LEU CD2 C 24.015 0.200 2 637 71 71 LEU CG C 28.717 0.200 1 638 71 71 LEU N N 119.800 0.200 1 639 72 72 ASP H H 7.480 0.020 1 640 72 72 ASP HA H 4.700 0.020 1 641 72 72 ASP HB2 H 2.760 0.020 2 642 72 72 ASP HB3 H 2.538 0.020 2 643 72 72 ASP CA C 54.700 0.200 1 644 72 72 ASP CB C 42.100 0.200 1 645 72 72 ASP N N 115.000 0.200 1 646 73 73 THR H H 7.220 0.020 1 647 73 73 THR HA H 3.630 0.020 1 648 73 73 THR HB H 3.820 0.020 1 649 73 73 THR HG2 H 1.326 0.020 . 650 73 73 THR CA C 66.700 0.200 1 651 73 73 THR CB C 70.800 0.200 1 652 73 73 THR CG2 C 21.863 0.200 1 653 73 73 THR N N 117.200 0.200 1 654 74 74 GLU H H 8.660 0.020 1 655 74 74 GLU HA H 4.530 0.020 1 656 74 74 GLU HB2 H 1.913 0.020 2 657 74 74 GLU HB3 H 1.910 0.020 2 658 74 74 GLU HG2 H 2.291 0.020 2 659 74 74 GLU HG3 H 2.291 0.020 2 660 74 74 GLU CA C 57.000 0.200 1 661 74 74 GLU CB C 30.900 0.200 1 662 74 74 GLU CG C 37.373 0.200 1 663 74 74 GLU N N 128.600 0.200 1 664 75 75 ILE H H 7.580 0.020 1 665 75 75 ILE HA H 4.420 0.020 1 666 75 75 ILE HB H 1.600 0.020 1 667 75 75 ILE HD1 H 0.445 0.020 1 668 75 75 ILE HG12 H 0.624 0.020 2 669 75 75 ILE HG13 H 0.624 0.020 2 670 75 75 ILE HG2 H 0.696 0.020 1 671 75 75 ILE CA C 59.400 0.200 1 672 75 75 ILE CB C 40.900 0.200 1 673 75 75 ILE CD1 C 13.912 0.200 1 674 75 75 ILE CG1 C 26.264 0.200 1 675 75 75 ILE CG2 C 19.983 0.200 1 676 75 75 ILE N N 118.800 0.200 1 677 76 76 LYS H H 8.970 0.020 1 678 76 76 LYS HA H 4.110 0.020 1 679 76 76 LYS HB2 H 1.540 0.020 2 680 76 76 LYS HB3 H 1.540 0.020 2 681 76 76 LYS HE2 H 2.855 0.020 2 682 76 76 LYS HE3 H 2.855 0.020 2 683 76 76 LYS HG2 H 1.219 0.020 2 684 76 76 LYS HG3 H 1.103 0.020 2 685 76 76 LYS CA C 54.600 0.200 1 686 76 76 LYS CB C 35.700 0.200 1 687 76 76 LYS CD C 29.354 0.200 1 688 76 76 LYS CE C 42.837 0.200 1 689 76 76 LYS CG C 24.707 0.200 1 690 76 76 LYS N N 124.800 0.200 1 691 77 77 ASP H H 7.750 0.020 1 692 77 77 ASP HA H 4.310 0.020 1 693 77 77 ASP HB2 H 2.590 0.020 2 694 77 77 ASP HB3 H 2.409 0.020 2 695 77 77 ASP CA C 56.600 0.200 1 696 77 77 ASP CB C 42.100 0.200 1 697 77 77 ASP N N 116.300 0.200 1 698 78 78 ASP H H 9.100 0.020 1 699 78 78 ASP HB2 H 2.590 0.020 2 700 78 78 ASP HB3 H 2.410 0.020 2 701 78 78 ASP CA C 56.200 0.200 1 702 78 78 ASP CB C 41.000 0.200 1 703 78 78 ASP N N 119.800 0.200 1 704 79 79 ASP H H 8.070 0.020 1 705 79 79 ASP HA H 4.730 0.020 1 706 79 79 ASP HB2 H 2.160 0.020 2 707 79 79 ASP HB3 H 2.162 0.020 2 708 79 79 ASP CA C 56.500 0.200 1 709 79 79 ASP CB C 42.200 0.200 1 710 79 79 ASP N N 120.900 0.200 1 711 80 80 LYS H H 8.120 0.020 1 712 80 80 LYS HA H 4.960 0.020 1 713 80 80 LYS HB2 H 1.780 0.020 2 714 80 80 LYS HB3 H 1.334 0.020 2 715 80 80 LYS HG2 H 1.339 0.020 2 716 80 80 LYS HG3 H 1.339 0.020 2 717 80 80 LYS CA C 54.700 0.200 1 718 80 80 LYS CB C 34.100 0.200 1 719 80 80 LYS CD C 29.084 0.200 1 720 80 80 LYS CE C 42.574 0.200 1 721 80 80 LYS CG C 25.751 0.200 1 722 80 80 LYS N N 118.300 0.200 1 723 81 81 ILE H H 9.390 0.020 1 724 81 81 ILE HA H 5.220 0.020 1 725 81 81 ILE HB H 1.696 0.020 1 726 81 81 ILE HD1 H 0.675 0.020 1 727 81 81 ILE HG12 H 1.253 0.020 2 728 81 81 ILE HG13 H 1.047 0.020 2 729 81 81 ILE HG2 H 0.625 0.020 1 730 81 81 ILE CA C 59.800 0.200 1 731 81 81 ILE CB C 40.700 0.200 1 732 81 81 ILE CD1 C 16.224 0.200 1 733 81 81 ILE CG1 C 30.367 0.200 1 734 81 81 ILE CG2 C 19.038 0.200 1 735 81 81 ILE N N 128.300 0.200 1 736 82 82 ASP H H 8.940 0.020 1 737 82 82 ASP HA H 5.230 0.020 1 738 82 82 ASP HB2 H 2.420 0.020 2 739 82 82 ASP HB3 H 2.420 0.020 2 740 82 82 ASP CA C 54.700 0.200 1 741 82 82 ASP CB C 46.600 0.200 1 742 82 82 ASP N N 126.200 0.200 1 743 83 83 LEU H H 8.350 0.020 1 744 83 83 LEU HA H 4.760 0.020 1 745 83 83 LEU HB2 H 1.718 0.020 2 746 83 83 LEU HB3 H 1.290 0.020 2 747 83 83 LEU HD1 H 0.820 0.020 2 748 83 83 LEU HD2 H 0.793 0.020 2 749 83 83 LEU HG H 1.464 0.020 1 750 83 83 LEU CA C 54.500 0.200 1 751 83 83 LEU CB C 45.200 0.200 1 752 83 83 LEU CD1 C 27.536 0.200 2 753 83 83 LEU CD2 C 27.314 0.200 2 754 83 83 LEU CG C 27.873 0.200 1 755 83 83 LEU N N 121.200 0.200 1 756 84 84 PHE H H 8.950 0.020 1 757 84 84 PHE HA H 5.070 0.020 1 758 84 84 PHE HB2 H 3.150 0.020 2 759 84 84 PHE HB3 H 2.800 0.020 2 760 84 84 PHE CA C 55.600 0.200 1 761 84 84 PHE CB C 40.000 0.200 1 762 84 84 PHE N N 121.500 0.200 1 763 86 86 PRO HA H 3.968 0.020 1 764 86 86 PRO HB2 H 1.811 0.020 2 765 86 86 PRO HB3 H 1.449 0.020 2 766 86 86 PRO HD2 H 3.592 0.020 2 767 86 86 PRO HD3 H 3.384 0.020 2 768 86 86 PRO HG2 H 1.635 0.020 2 769 86 86 PRO HG3 H 1.372 0.020 2 770 86 86 PRO CA C 63.783 0.200 1 771 86 86 PRO CB C 32.325 0.200 1 772 86 86 PRO CD C 51.189 0.200 1 773 86 86 PRO CG C 28.984 0.200 1 774 87 87 VAL H H 7.910 0.020 1 775 87 87 VAL HA H 3.915 0.020 1 776 87 87 VAL HB H 1.894 0.020 1 777 87 87 VAL HG1 H 0.801 0.020 2 778 87 87 VAL CA C 62.450 0.200 1 779 87 87 VAL CB C 33.388 0.200 1 780 87 87 VAL CG1 C 21.198 0.200 2 781 87 87 VAL N N 121.800 0.200 1 782 88 88 ALA H H 8.280 0.020 1 783 88 88 ALA HA H 4.150 0.020 1 784 88 88 ALA HB H 1.220 0.020 1 785 88 88 ALA CA C 52.900 0.200 1 786 88 88 ALA CB C 19.700 0.200 1 787 88 88 ALA N N 128.300 0.200 1 788 89 89 GLY H H 8.250 0.020 1 789 89 89 GLY HA2 H 3.790 0.020 2 790 89 89 GLY HA3 H 3.790 0.020 2 791 89 89 GLY CA C 45.700 0.200 1 792 89 89 GLY N N 108.900 0.200 1 stop_ save_