data_15688 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Automated NMR Structure of the TA0956 by FAPSY ; _BMRB_accession_number 15688 _BMRB_flat_file_name bmr15688.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" 569 "13C chemical shifts" 303 "15N chemical shifts" 110 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 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 TA0956 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TA0956 $TA0956 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_TA0956 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TA0956 _Molecular_mass 12572.573 _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; MTLCAMYNISMAGSHPTTIC VVMDRFLESFSELYDIIDEN DTDVMMDFISRFARTDEIMP EDKTVGFVVVNADKKLMSVS FSDIDENMKKVIKATAEKFK NKGFKVETDM ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 LEU 4 CYS 5 ALA 6 MET 7 TYR 8 ASN 9 ILE 10 SER 11 MET 12 ALA 13 GLY 14 SER 15 HIS 16 PRO 17 THR 18 THR 19 ILE 20 CYS 21 VAL 22 VAL 23 MET 24 ASP 25 ARG 26 PHE 27 LEU 28 GLU 29 SER 30 PHE 31 SER 32 GLU 33 LEU 34 TYR 35 ASP 36 ILE 37 ILE 38 ASP 39 GLU 40 ASN 41 ASP 42 THR 43 ASP 44 VAL 45 MET 46 MET 47 ASP 48 PHE 49 ILE 50 SER 51 ARG 52 PHE 53 ALA 54 ARG 55 THR 56 ASP 57 GLU 58 ILE 59 MET 60 PRO 61 GLU 62 ASP 63 LYS 64 THR 65 VAL 66 GLY 67 PHE 68 VAL 69 VAL 70 VAL 71 ASN 72 ALA 73 ASP 74 LYS 75 LYS 76 LEU 77 MET 78 SER 79 VAL 80 SER 81 PHE 82 SER 83 ASP 84 ILE 85 ASP 86 GLU 87 ASN 88 MET 89 LYS 90 LYS 91 VAL 92 ILE 93 LYS 94 ALA 95 THR 96 ALA 97 GLU 98 LYS 99 PHE 100 LYS 101 ASN 102 LYS 103 GLY 104 PHE 105 LYS 106 VAL 107 GLU 108 THR 109 ASP 110 MET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 BMRB 15039 ta0956 100.00 110 100.00 100.00 6.64e-72 PDB 2JMK "Solution Structure Of Ta0956" 100.00 111 100.00 100.00 7.24e-72 PDB 2K24 "Automated Nmr Structure Of The Ta0956 By Fapsy" 100.00 110 100.00 100.00 6.64e-72 EMBL CAC12085 "hypothetical protein [Thermoplasma acidophilum]" 100.00 110 100.00 100.00 6.64e-72 REF WP_010901367 "hypothetical protein [Thermoplasma acidophilum]" 100.00 110 100.00 100.00 6.64e-72 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 $TA0956 '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 $TA0956 '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 $TA0956 1.5 mM '[U-98% 13C; U-98% 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_ ############################# # 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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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' 373.15 . mM pH 6.5 . 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 HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNHA' '3D C(CO)NH' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '3D HCCH-TOCSY' 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 TA0956 _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 H H 8.219 0.011 1 2 1 1 MET HA H 4.361 0.003 1 3 1 1 MET HB2 H 1.902 0.008 2 4 1 1 MET HB3 H 1.902 0.008 2 5 1 1 MET HE H 1.999 0.003 . 6 1 1 MET HG2 H 2.483 0.006 2 7 1 1 MET HG3 H 2.233 0.012 2 8 1 1 MET CA C 55.607 0.045 1 9 1 1 MET CB C 34.046 0.086 1 10 1 1 MET CE C 16.925 0.000 1 11 1 1 MET N N 122.766 0.058 1 12 2 2 THR H H 8.643 0.002 1 13 2 2 THR HA H 4.293 0.007 1 14 2 2 THR HB H 3.718 0.008 1 15 2 2 THR HG2 H 1.120 0.005 . 16 2 2 THR CA C 62.732 0.096 1 17 2 2 THR CB C 69.704 0.117 1 18 2 2 THR CG2 C 21.913 0.083 1 19 2 2 THR N N 123.156 0.070 1 20 3 3 LEU H H 8.640 0.005 1 21 3 3 LEU HA H 5.141 0.013 1 22 3 3 LEU HB2 H 1.753 0.014 2 23 3 3 LEU HB3 H 1.287 0.013 2 24 3 3 LEU HD1 H 0.920 0.009 . 25 3 3 LEU HD2 H 0.847 0.011 . 26 3 3 LEU HG H 1.662 0.165 1 27 3 3 LEU CA C 53.762 0.090 1 28 3 3 LEU CB C 42.526 0.062 1 29 3 3 LEU CD1 C 24.977 0.080 2 30 3 3 LEU CD2 C 23.930 0.184 2 31 3 3 LEU CG C 27.519 0.129 1 32 3 3 LEU N N 126.903 0.077 1 33 4 4 CYS H H 8.873 0.002 1 34 4 4 CYS HA H 5.097 0.011 1 35 4 4 CYS HB2 H 2.651 0.012 2 36 4 4 CYS HB3 H 2.471 0.012 2 37 4 4 CYS CA C 57.132 0.069 1 38 4 4 CYS CB C 32.817 0.143 1 39 4 4 CYS N N 117.991 0.052 1 40 5 5 ALA H H 9.304 0.010 1 41 5 5 ALA HA H 4.515 0.013 1 42 5 5 ALA HB H 0.643 0.007 . 43 5 5 ALA CA C 49.942 0.112 1 44 5 5 ALA CB C 22.745 0.046 1 45 5 5 ALA N N 123.288 0.078 1 46 6 6 MET H H 7.817 0.007 1 47 6 6 MET HA H 5.352 0.016 1 48 6 6 MET HB2 H 1.674 0.003 2 49 6 6 MET HB3 H 1.799 0.011 2 50 6 6 MET HE H 1.982 0.012 . 51 6 6 MET HG2 H 2.434 0.012 2 52 6 6 MET HG3 H 2.267 0.012 2 53 6 6 MET CA C 53.083 0.103 1 54 6 6 MET CB C 34.901 0.098 1 55 6 6 MET CE C 16.904 0.000 1 56 6 6 MET CG C 32.150 0.107 1 57 6 6 MET N N 118.156 0.087 1 58 7 7 TYR H H 9.320 0.005 1 59 7 7 TYR HA H 5.417 0.013 1 60 7 7 TYR HB2 H 2.956 0.010 2 61 7 7 TYR HB3 H 2.757 0.013 2 62 7 7 TYR HD1 H 6.841 0.012 3 63 7 7 TYR HD2 H 6.841 0.012 3 64 7 7 TYR HE1 H 6.582 0.006 3 65 7 7 TYR HE2 H 6.582 0.006 3 66 7 7 TYR CA C 57.344 0.092 1 67 7 7 TYR CB C 41.963 0.093 1 68 7 7 TYR N N 121.587 0.086 1 69 8 8 ASN H H 9.039 0.005 1 70 8 8 ASN HA H 5.326 0.011 1 71 8 8 ASN HB2 H 2.818 0.010 2 72 8 8 ASN HB3 H 2.666 0.018 2 73 8 8 ASN CA C 53.119 0.066 1 74 8 8 ASN CB C 41.128 0.065 1 75 8 8 ASN N N 120.587 0.057 1 76 9 9 ILE H H 9.168 0.007 1 77 9 9 ILE HA H 4.869 0.013 1 78 9 9 ILE HB H 1.607 0.008 1 79 9 9 ILE HD1 H 0.517 0.008 . 80 9 9 ILE HG12 H 0.790 0.009 . 81 9 9 ILE HG13 H 0.790 0.009 . 82 9 9 ILE HG2 H 0.744 0.012 . 83 9 9 ILE CA C 60.275 0.098 1 84 9 9 ILE CB C 41.851 0.069 1 85 9 9 ILE CD1 C 13.977 0.054 1 86 9 9 ILE CG2 C 16.971 0.138 1 87 9 9 ILE N N 124.016 0.098 1 88 10 10 SER H H 8.496 0.005 1 89 10 10 SER HA H 5.524 0.015 1 90 10 10 SER HB2 H 3.613 0.008 2 91 10 10 SER HB3 H 3.613 0.008 2 92 10 10 SER CA C 57.104 0.177 1 93 10 10 SER CB C 64.632 0.075 1 94 10 10 SER N N 123.101 0.083 1 95 11 11 MET H H 8.444 0.002 1 96 11 11 MET HA H 4.546 0.012 1 97 11 11 MET HB2 H 2.046 0.012 2 98 11 11 MET HB3 H 1.907 0.003 2 99 11 11 MET HE H 1.955 0.000 . 100 11 11 MET HG2 H 2.367 0.010 2 101 11 11 MET HG3 H 2.367 0.010 2 102 11 11 MET CA C 54.935 0.053 1 103 11 11 MET CB C 34.721 0.111 1 104 11 11 MET CG C 32.021 0.070 1 105 11 11 MET N N 123.682 0.060 1 106 12 12 ALA H H 9.079 0.004 1 107 12 12 ALA HA H 4.087 0.008 1 108 12 12 ALA HB H 1.265 0.009 . 109 12 12 ALA CA C 53.270 0.098 1 110 12 12 ALA CB C 17.589 0.104 1 111 12 12 ALA N N 125.371 0.075 1 112 13 13 GLY H H 9.062 0.007 1 113 13 13 GLY HA2 H 3.696 0.013 2 114 13 13 GLY HA3 H 3.992 0.015 2 115 13 13 GLY CA C 45.613 0.064 1 116 13 13 GLY N N 109.210 0.053 1 117 14 14 SER H H 7.891 0.003 1 118 14 14 SER HA H 4.492 0.008 1 119 14 14 SER HB2 H 3.865 0.012 2 120 14 14 SER HB3 H 3.865 0.012 2 121 14 14 SER CA C 57.585 0.057 1 122 14 14 SER CB C 64.964 0.062 1 123 14 14 SER N N 114.980 0.083 1 124 15 15 HIS H H 8.461 0.006 1 125 15 15 HIS HA H 4.894 0.006 1 126 15 15 HIS HB2 H 3.178 0.013 2 127 15 15 HIS HB3 H 3.082 0.017 2 128 15 15 HIS CA C 54.372 0.066 1 129 15 15 HIS CB C 28.481 0.104 1 130 15 15 HIS N N 120.549 0.080 1 131 16 16 PRO HA H 4.539 0.005 1 132 16 16 PRO HB2 H 2.237 0.010 2 133 16 16 PRO HB3 H 2.211 0.234 2 134 16 16 PRO HD2 H 3.861 0.009 2 135 16 16 PRO HD3 H 3.466 0.008 2 136 16 16 PRO HG2 H 1.916 0.016 2 137 16 16 PRO HG3 H 2.019 0.006 2 138 16 16 PRO CA C 63.915 0.085 1 139 16 16 PRO CB C 32.035 0.073 1 140 16 16 PRO CD C 50.687 0.083 1 141 16 16 PRO CG C 27.713 0.034 1 142 17 17 THR H H 8.855 0.003 1 143 17 17 THR HA H 4.550 0.008 1 144 17 17 THR HB H 3.978 0.009 1 145 17 17 THR HG2 H 1.158 0.009 . 146 17 17 THR CA C 62.152 0.072 1 147 17 17 THR CB C 71.293 0.107 1 148 17 17 THR CG2 C 20.766 0.077 1 149 17 17 THR N N 121.561 0.058 1 150 18 18 THR H H 8.578 0.007 1 151 18 18 THR HA H 5.619 0.010 1 152 18 18 THR HB H 4.034 0.007 1 153 18 18 THR HG2 H 1.187 0.007 . 154 18 18 THR CA C 60.670 0.099 1 155 18 18 THR CB C 70.398 0.092 1 156 18 18 THR CG2 C 21.800 0.060 1 157 18 18 THR N N 122.541 0.081 1 158 19 19 ILE H H 8.736 0.001 1 159 19 19 ILE HA H 4.547 0.008 1 160 19 19 ILE HB H 1.889 0.012 1 161 19 19 ILE HD1 H 0.759 0.010 . 162 19 19 ILE HG12 H 1.565 0.009 2 163 19 19 ILE HG13 H 1.041 0.000 2 164 19 19 ILE HG2 H 0.949 0.007 . 165 19 19 ILE CA C 60.158 0.082 1 166 19 19 ILE CB C 42.929 0.090 1 167 19 19 ILE CD1 C 15.135 0.080 1 168 19 19 ILE CG2 C 18.414 0.041 1 169 19 19 ILE N N 121.684 0.054 1 170 20 20 CYS H H 9.134 0.007 1 171 20 20 CYS HA H 5.253 0.006 1 172 20 20 CYS HB2 H 2.799 0.006 2 173 20 20 CYS HB3 H 2.799 0.006 2 174 20 20 CYS CA C 57.737 0.075 1 175 20 20 CYS CB C 45.752 0.000 1 176 20 20 CYS N N 127.038 0.084 1 177 21 21 VAL H H 9.179 0.010 1 178 21 21 VAL HA H 4.789 0.013 1 179 21 21 VAL HB H 1.941 0.011 1 180 21 21 VAL HG1 H 1.200 0.009 . 181 21 21 VAL HG2 H 1.040 0.009 . 182 21 21 VAL CA C 60.052 0.063 1 183 21 21 VAL CB C 36.241 0.059 1 184 21 21 VAL CG1 C 20.001 0.079 2 185 21 21 VAL CG2 C 21.570 0.032 2 186 21 21 VAL N N 126.959 0.049 1 187 22 22 VAL H H 9.301 0.005 1 188 22 22 VAL HA H 4.422 0.009 1 189 22 22 VAL HB H 2.482 0.006 1 190 22 22 VAL HG1 H 1.114 0.007 . 191 22 22 VAL HG2 H 1.089 0.002 . 192 22 22 VAL CA C 62.781 0.040 1 193 22 22 VAL CB C 31.651 0.069 1 194 22 22 VAL CG1 C 22.442 0.027 2 195 22 22 VAL CG2 C 20.008 0.015 2 196 22 22 VAL N N 122.679 0.054 1 197 23 23 MET H H 8.936 0.005 1 198 23 23 MET CA C 56.500 0.039 1 199 23 23 MET CB C 29.752 0.000 1 200 23 23 MET N N 122.724 0.064 1 201 24 24 ASP H H 8.583 0.010 1 202 24 24 ASP HA H 4.479 0.012 1 203 24 24 ASP HB2 H 2.738 0.014 2 204 24 24 ASP HB3 H 2.599 0.009 2 205 24 24 ASP CA C 56.713 0.074 1 206 24 24 ASP CB C 40.510 0.093 1 207 24 24 ASP N N 117.655 0.054 1 208 25 25 ARG H H 7.915 0.002 1 209 25 25 ARG HA H 4.941 0.012 1 210 25 25 ARG HB2 H 1.805 0.006 2 211 25 25 ARG HB3 H 2.386 0.006 2 212 25 25 ARG HD2 H 3.325 0.011 2 213 25 25 ARG HD3 H 3.231 0.002 2 214 25 25 ARG HG2 H 1.621 0.007 2 215 25 25 ARG HG3 H 1.621 0.007 2 216 25 25 ARG CA C 54.996 0.103 1 217 25 25 ARG CB C 31.117 0.082 1 218 25 25 ARG N N 115.474 0.033 1 219 26 26 PHE H H 7.919 0.003 1 220 26 26 PHE HA H 3.873 0.005 1 221 26 26 PHE HB2 H 2.877 0.010 2 222 26 26 PHE HB3 H 3.300 0.006 2 223 26 26 PHE HD1 H 6.594 0.012 3 224 26 26 PHE HD2 H 6.594 0.012 3 225 26 26 PHE CA C 62.605 0.088 1 226 26 26 PHE CB C 40.168 0.063 1 227 26 26 PHE N N 120.467 0.020 1 228 27 27 LEU H H 9.251 0.002 1 229 27 27 LEU HA H 3.610 0.008 1 230 27 27 LEU HB2 H 1.698 0.012 2 231 27 27 LEU HB3 H 1.468 0.006 2 232 27 27 LEU HD1 H 0.859 0.011 . 233 27 27 LEU HD2 H 0.923 0.008 . 234 27 27 LEU HG H 1.787 0.008 1 235 27 27 LEU CA C 58.812 0.104 1 236 27 27 LEU CB C 40.198 0.128 1 237 27 27 LEU CD1 C 23.440 0.069 2 238 27 27 LEU CD2 C 24.992 0.041 2 239 27 27 LEU CG C 27.212 0.113 1 240 27 27 LEU N N 122.213 0.059 1 241 28 28 GLU H H 8.495 0.005 1 242 28 28 GLU HA H 3.917 0.008 1 243 28 28 GLU HB2 H 2.071 0.010 2 244 28 28 GLU HB3 H 2.071 0.010 2 245 28 28 GLU HG2 H 2.408 0.010 2 246 28 28 GLU HG3 H 2.266 0.011 2 247 28 28 GLU CA C 59.267 0.072 1 248 28 28 GLU CB C 29.488 0.064 1 249 28 28 GLU CG C 36.121 0.089 1 250 28 28 GLU N N 121.065 0.037 1 251 29 29 SER H H 7.615 0.002 1 252 29 29 SER HA H 2.667 0.005 1 253 29 29 SER HB2 H 2.923 0.012 2 254 29 29 SER HB3 H 2.825 0.002 2 255 29 29 SER CA C 61.111 0.073 1 256 29 29 SER CB C 62.491 0.000 1 257 29 29 SER N N 115.740 0.055 1 258 30 30 PHE H H 7.931 0.003 1 259 30 30 PHE HA H 4.813 0.013 1 260 30 30 PHE HB2 H 2.340 0.016 2 261 30 30 PHE HB3 H 2.620 0.008 2 262 30 30 PHE HD1 H 7.260 0.016 3 263 30 30 PHE HD2 H 7.260 0.016 3 264 30 30 PHE CA C 56.769 0.121 1 265 30 30 PHE CB C 39.496 0.127 1 266 30 30 PHE N N 126.923 0.051 1 267 31 31 SER H H 7.807 0.027 1 268 31 31 SER HA H 3.792 0.023 1 269 31 31 SER CA C 61.473 0.058 1 270 31 31 SER CB C 62.592 0.000 1 271 31 31 SER N N 112.076 0.093 1 272 32 32 GLU H H 7.793 0.005 1 273 32 32 GLU HA H 4.160 0.009 1 274 32 32 GLU HB2 H 2.209 0.007 2 275 32 32 GLU HB3 H 2.209 0.007 2 276 32 32 GLU HG2 H 2.546 0.009 2 277 32 32 GLU HG3 H 2.431 0.015 2 278 32 32 GLU CA C 59.590 0.061 1 279 32 32 GLU CB C 28.689 0.062 1 280 32 32 GLU CG C 36.756 0.083 1 281 32 32 GLU N N 120.995 0.045 1 282 33 33 LEU H H 8.387 0.008 1 283 33 33 LEU HA H 3.562 0.010 1 284 33 33 LEU HB2 H 2.233 0.011 2 285 33 33 LEU HB3 H 2.233 0.011 2 286 33 33 LEU HD1 H 0.813 0.007 . 287 33 33 LEU HD2 H 0.120 0.007 . 288 33 33 LEU HG H 1.447 0.008 1 289 33 33 LEU CA C 57.042 0.078 1 290 33 33 LEU CB C 40.672 0.000 1 291 33 33 LEU CD1 C 26.558 0.045 2 292 33 33 LEU CD2 C 22.070 0.055 2 293 33 33 LEU CG C 26.704 0.113 1 294 33 33 LEU N N 120.111 0.040 1 295 34 34 TYR H H 7.188 0.002 1 296 34 34 TYR HA H 3.111 0.008 1 297 34 34 TYR HB2 H 2.067 0.006 2 298 34 34 TYR HB3 H 2.765 0.008 2 299 34 34 TYR HD1 H 5.962 0.010 3 300 34 34 TYR HD2 H 5.962 0.010 3 301 34 34 TYR HE1 H 6.439 0.003 3 302 34 34 TYR HE2 H 6.439 0.003 3 303 34 34 TYR CA C 61.229 0.092 1 304 34 34 TYR CB C 36.539 0.071 1 305 34 34 TYR N N 116.634 0.033 1 306 35 35 ASP H H 7.073 0.002 1 307 35 35 ASP HA H 3.993 0.008 1 308 35 35 ASP HB2 H 2.825 0.015 2 309 35 35 ASP HB3 H 2.603 0.029 2 310 35 35 ASP CA C 57.091 0.066 1 311 35 35 ASP CB C 40.828 0.086 1 312 35 35 ASP N N 116.817 0.032 1 313 36 36 ILE H H 7.253 0.056 1 314 36 36 ILE HA H 4.465 0.008 1 315 36 36 ILE HB H 2.018 0.013 1 316 36 36 ILE HD1 H 0.489 0.009 . 317 36 36 ILE HG12 H 1.322 0.007 . 318 36 36 ILE HG13 H 1.322 0.007 . 319 36 36 ILE HG2 H 0.837 0.010 . 320 36 36 ILE CA C 61.655 0.100 1 321 36 36 ILE CB C 39.639 0.090 1 322 36 36 ILE CD1 C 14.340 0.084 1 323 36 36 ILE CG2 C 17.479 0.035 1 324 36 36 ILE N N 108.798 0.031 1 325 37 37 ILE H H 7.500 0.003 1 326 37 37 ILE HA H 3.924 0.006 1 327 37 37 ILE HB H 2.080 0.010 1 328 37 37 ILE HD1 H 0.799 0.012 . 329 37 37 ILE HG12 H 1.228 0.003 2 330 37 37 ILE HG13 H 1.655 0.003 2 331 37 37 ILE HG2 H 0.801 0.005 1 332 37 37 ILE CA C 61.063 0.067 1 333 37 37 ILE CB C 37.858 0.051 1 334 37 37 ILE CD1 C 14.480 0.051 1 335 37 37 ILE CG1 C 29.818 0.079 1 336 37 37 ILE CG2 C 18.492 0.049 1 337 37 37 ILE N N 121.410 0.055 1 338 38 38 ASP H H 8.418 0.003 1 339 38 38 ASP HA H 4.673 0.011 1 340 38 38 ASP HB2 H 2.777 0.007 2 341 38 38 ASP HB3 H 2.463 0.011 2 342 38 38 ASP CA C 52.777 0.068 1 343 38 38 ASP CB C 40.235 0.081 1 344 38 38 ASP N N 117.654 0.033 1 345 39 39 GLU H H 7.710 0.005 1 346 39 39 GLU HA H 4.121 0.000 1 347 39 39 GLU CA C 56.805 0.028 1 348 39 39 GLU CB C 29.414 0.034 1 349 39 39 GLU N N 120.021 0.051 1 350 40 40 ASN H H 8.272 0.007 1 351 40 40 ASN HA H 4.542 0.008 1 352 40 40 ASN HB2 H 2.837 0.011 2 353 40 40 ASN HB3 H 2.574 0.011 2 354 40 40 ASN CA C 53.322 0.063 1 355 40 40 ASN CB C 38.572 0.055 1 356 40 40 ASN N N 118.244 0.093 1 357 41 41 ASP H H 7.686 0.005 1 358 41 41 ASP HA H 3.773 0.000 1 359 41 41 ASP HB2 H 2.627 0.000 2 360 41 41 ASP HB3 H 2.627 0.000 2 361 41 41 ASP CA C 53.483 0.022 1 362 41 41 ASP CB C 42.614 0.047 1 363 41 41 ASP N N 118.844 0.041 1 364 42 42 THR H H 8.573 0.004 1 365 42 42 THR HA H 3.928 0.008 1 366 42 42 THR HB H 4.211 0.013 1 367 42 42 THR HG2 H 1.245 0.008 . 368 42 42 THR CA C 64.831 0.135 1 369 42 42 THR CB C 68.915 0.171 1 370 42 42 THR CG2 C 22.153 0.033 1 371 42 42 THR N N 118.442 0.044 1 372 43 43 ASP H H 8.495 0.012 1 373 43 43 ASP HA H 4.722 0.005 1 374 43 43 ASP HB2 H 3.729 0.000 2 375 43 43 ASP HB3 H 3.729 0.000 2 376 43 43 ASP CA C 57.088 0.131 1 377 43 43 ASP CB C 39.770 0.000 1 378 43 43 ASP N N 123.041 0.082 1 379 44 44 VAL H H 7.723 0.004 1 380 44 44 VAL HA H 3.889 0.007 1 381 44 44 VAL HB H 2.151 0.013 1 382 44 44 VAL HG1 H 0.995 0.010 . 383 44 44 VAL HG2 H 0.995 0.010 . 384 44 44 VAL CA C 65.323 0.097 1 385 44 44 VAL CB C 31.682 0.081 1 386 44 44 VAL CG1 C 21.823 0.037 2 387 44 44 VAL N N 119.925 0.025 1 388 45 45 MET H H 7.592 0.006 1 389 45 45 MET HA H 4.324 0.011 1 390 45 45 MET HB2 H 2.141 0.010 2 391 45 45 MET HB3 H 2.141 0.010 2 392 45 45 MET HE H 1.816 0.010 . 393 45 45 MET HG2 H 2.551 0.012 2 394 45 45 MET HG3 H 2.468 0.010 2 395 45 45 MET CA C 57.303 0.105 1 396 45 45 MET CB C 31.363 0.123 1 397 45 45 MET CE C 16.655 0.000 1 398 45 45 MET CG C 31.922 0.080 1 399 45 45 MET N N 120.656 0.055 1 400 46 46 MET H H 8.084 0.001 1 401 46 46 MET HA H 4.278 0.012 1 402 46 46 MET HB2 H 2.760 0.003 2 403 46 46 MET HB3 H 2.676 0.009 2 404 46 46 MET HE H 2.051 0.002 . 405 46 46 MET HG2 H 2.226 0.009 2 406 46 46 MET HG3 H 2.106 0.013 2 407 46 46 MET CA C 58.101 0.120 1 408 46 46 MET CB C 32.346 0.056 1 409 46 46 MET CE C 16.920 0.000 1 410 46 46 MET CG C 31.157 0.082 1 411 46 46 MET N N 118.016 0.033 1 412 47 47 ASP H H 7.934 0.002 1 413 47 47 ASP HA H 4.368 0.011 1 414 47 47 ASP HB2 H 2.719 0.017 2 415 47 47 ASP HB3 H 2.719 0.017 2 416 47 47 ASP CA C 57.273 0.106 1 417 47 47 ASP CB C 41.270 0.081 1 418 47 47 ASP N N 121.020 0.025 1 419 48 48 PHE H H 7.815 0.007 1 420 48 48 PHE HA H 4.086 0.014 1 421 48 48 PHE HB2 H 3.491 0.009 2 422 48 48 PHE HB3 H 3.100 0.007 2 423 48 48 PHE HD1 H 7.083 0.008 3 424 48 48 PHE HD2 H 7.083 0.008 3 425 48 48 PHE HE1 H 6.886 0.007 3 426 48 48 PHE HE2 H 6.886 0.007 3 427 48 48 PHE CA C 62.267 0.074 1 428 48 48 PHE CB C 39.330 0.131 1 429 48 48 PHE N N 122.669 0.086 1 430 49 49 ILE H H 8.452 0.004 1 431 49 49 ILE HA H 3.347 0.011 1 432 49 49 ILE HB H 1.977 0.008 1 433 49 49 ILE HD1 H 0.923 0.007 . 434 49 49 ILE HG12 H 1.020 0.010 2 435 49 49 ILE HG13 H 2.042 0.011 2 436 49 49 ILE HG2 H 0.910 0.011 . 437 49 49 ILE CA C 66.033 0.117 1 438 49 49 ILE CB C 38.693 0.000 1 439 49 49 ILE CD1 C 14.079 0.039 1 440 49 49 ILE CG1 C 29.919 0.041 1 441 49 49 ILE CG2 C 17.137 0.065 1 442 49 49 ILE N N 119.061 0.066 1 443 50 50 SER H H 8.048 0.004 1 444 50 50 SER HA H 4.023 0.013 1 445 50 50 SER HB2 H 3.926 0.009 2 446 50 50 SER HB3 H 3.926 0.009 2 447 50 50 SER CA C 61.213 0.102 1 448 50 50 SER CB C 62.716 0.117 1 449 50 50 SER N N 113.600 0.077 1 450 51 51 ARG H H 7.691 0.004 1 451 51 51 ARG HA H 4.635 0.080 1 452 51 51 ARG CA C 58.871 0.020 1 453 51 51 ARG CB C 31.193 0.057 1 454 51 51 ARG N N 118.927 0.053 1 455 52 52 PHE H H 7.503 0.016 1 456 52 52 PHE HA H 4.534 0.011 1 457 52 52 PHE HB2 H 2.920 0.009 2 458 52 52 PHE HB3 H 1.864 0.006 2 459 52 52 PHE HD1 H 6.526 0.009 3 460 52 52 PHE HD2 H 6.526 0.009 3 461 52 52 PHE HE1 H 7.035 0.014 3 462 52 52 PHE HE2 H 7.035 0.014 3 463 52 52 PHE CA C 59.900 1.921 1 464 52 52 PHE CB C 40.688 0.076 1 465 52 52 PHE N N 113.369 0.080 1 466 53 53 ALA H H 8.433 0.006 1 467 53 53 ALA HA H 4.343 0.012 1 468 53 53 ALA HB H 1.449 0.007 . 469 53 53 ALA CA C 53.284 0.081 1 470 53 53 ALA CB C 19.343 0.106 1 471 53 53 ALA N N 121.298 0.044 1 472 54 54 ARG H H 8.949 0.003 1 473 54 54 ARG CA C 57.451 0.031 1 474 54 54 ARG CB C 31.127 0.016 1 475 54 54 ARG N N 123.728 0.039 1 476 55 55 THR H H 8.716 0.007 1 477 55 55 THR HA H 4.404 0.017 1 478 55 55 THR HB H 4.364 0.004 1 479 55 55 THR HG2 H 1.177 0.008 . 480 55 55 THR CA C 61.838 0.111 1 481 55 55 THR CB C 69.664 0.110 1 482 55 55 THR CG2 C 21.650 0.034 1 483 55 55 THR N N 115.567 0.060 1 484 56 56 ASP H H 8.365 0.008 1 485 56 56 ASP HA H 4.593 0.007 1 486 56 56 ASP HB2 H 2.692 0.001 2 487 56 56 ASP HB3 H 2.651 0.004 2 488 56 56 ASP CA C 52.744 0.047 1 489 56 56 ASP CB C 40.955 0.038 1 490 56 56 ASP N N 121.715 0.021 1 491 57 57 GLU H H 8.103 0.004 1 492 57 57 GLU HA H 3.944 0.007 1 493 57 57 GLU HB2 H 1.820 0.010 2 494 57 57 GLU HB3 H 1.820 0.010 2 495 57 57 GLU HG2 H 2.179 0.011 2 496 57 57 GLU HG3 H 2.179 0.011 2 497 57 57 GLU CA C 56.566 0.080 1 498 57 57 GLU CB C 30.303 0.074 1 499 57 57 GLU CG C 36.062 0.025 1 500 57 57 GLU N N 119.540 0.030 1 501 58 58 ILE H H 8.032 0.008 1 502 58 58 ILE HA H 3.766 0.007 1 503 58 58 ILE HB H 1.652 0.011 1 504 58 58 ILE HD1 H 0.793 0.010 . 505 58 58 ILE HG12 H 1.578 0.009 2 506 58 58 ILE HG13 H 1.039 0.006 2 507 58 58 ILE HG2 H 0.812 0.005 . 508 58 58 ILE CA C 61.925 0.097 1 509 58 58 ILE CB C 37.780 0.028 1 510 58 58 ILE CD1 C 13.082 0.042 1 511 58 58 ILE CG2 C 17.634 0.032 1 512 58 58 ILE N N 123.203 0.047 1 513 59 59 MET H H 8.513 0.001 1 514 59 59 MET HA H 4.997 0.013 1 515 59 59 MET HB2 H 2.742 0.000 2 516 59 59 MET HB3 H 2.522 0.002 2 517 59 59 MET HG2 H 2.205 0.002 2 518 59 59 MET HG3 H 1.969 0.012 2 519 59 59 MET CA C 52.055 0.084 1 520 59 59 MET CB C 31.488 0.000 1 521 59 59 MET N N 129.266 0.079 1 522 60 60 PRO HA H 4.204 0.015 1 523 60 60 PRO HB2 H 2.306 0.011 2 524 60 60 PRO HB3 H 1.824 0.012 2 525 60 60 PRO HD3 H 3.772 0.004 2 526 60 60 PRO CA C 65.296 0.093 1 527 60 60 PRO CB C 31.926 0.049 1 528 60 60 PRO CD C 50.615 0.104 1 529 61 61 GLU H H 8.349 0.007 1 530 61 61 GLU HA H 4.125 0.008 1 531 61 61 GLU HB2 H 2.059 0.007 2 532 61 61 GLU HB3 H 1.913 0.006 2 533 61 61 GLU HG2 H 2.202 0.033 2 534 61 61 GLU HG3 H 2.132 0.043 2 535 61 61 GLU CA C 56.893 0.064 1 536 61 61 GLU CB C 29.325 0.071 1 537 61 61 GLU CG C 36.779 0.111 1 538 61 61 GLU N N 113.170 0.082 1 539 62 62 ASP H H 7.488 0.002 1 540 62 62 ASP HA H 4.553 0.013 1 541 62 62 ASP HB2 H 2.788 0.015 2 542 62 62 ASP HB3 H 2.562 0.019 2 543 62 62 ASP CA C 55.738 0.118 1 544 62 62 ASP CB C 40.969 0.073 1 545 62 62 ASP N N 120.883 0.067 1 546 63 63 LYS H H 7.898 0.003 1 547 63 63 LYS HA H 4.584 0.009 1 548 63 63 LYS HB2 H 1.612 0.017 2 549 63 63 LYS HB3 H 1.540 0.013 2 550 63 63 LYS HD2 H 1.529 0.001 2 551 63 63 LYS HD3 H 1.529 0.001 2 552 63 63 LYS HE2 H 2.843 0.012 2 553 63 63 LYS HE3 H 2.843 0.012 2 554 63 63 LYS HG2 H 1.341 0.009 2 555 63 63 LYS HG3 H 1.141 0.009 2 556 63 63 LYS CA C 54.937 0.057 1 557 63 63 LYS CB C 36.304 0.055 1 558 63 63 LYS CD C 29.061 0.110 1 559 63 63 LYS CG C 24.655 0.052 1 560 63 63 LYS N N 120.381 0.070 1 561 64 64 THR H H 8.697 0.008 1 562 64 64 THR HA H 4.442 0.012 1 563 64 64 THR HB H 3.826 0.007 1 564 64 64 THR HG2 H 0.621 0.004 . 565 64 64 THR CA C 61.380 0.085 1 566 64 64 THR CB C 67.747 1.840 1 567 64 64 THR CG2 C 23.436 0.028 1 568 64 64 THR N N 123.099 0.036 1 569 65 65 VAL H H 8.638 0.004 1 570 65 65 VAL HA H 4.276 0.009 1 571 65 65 VAL HB H 2.725 0.010 1 572 65 65 VAL HG1 H 0.881 0.009 . 573 65 65 VAL HG2 H 0.775 0.008 . 574 65 65 VAL CA C 60.969 0.084 1 575 65 65 VAL CB C 32.162 0.069 1 576 65 65 VAL CG1 C 23.046 0.065 2 577 65 65 VAL CG2 C 18.798 0.063 2 578 65 65 VAL N N 119.026 0.053 1 579 66 66 GLY H H 6.450 0.005 1 580 66 66 GLY HA2 H 4.157 0.003 2 581 66 66 GLY HA3 H 3.882 0.009 2 582 66 66 GLY CA C 45.015 0.320 1 583 66 66 GLY N N 105.676 0.048 1 584 67 67 PHE H H 8.137 0.002 1 585 67 67 PHE HA H 4.992 0.012 1 586 67 67 PHE HB2 H 2.705 0.013 2 587 67 67 PHE HB3 H 2.538 0.013 2 588 67 67 PHE HD1 H 6.880 0.008 3 589 67 67 PHE HD2 H 6.880 0.008 3 590 67 67 PHE CA C 56.196 0.078 1 591 67 67 PHE CB C 42.729 0.113 1 592 67 67 PHE N N 116.670 0.043 1 593 68 68 VAL H H 8.801 0.010 1 594 68 68 VAL HA H 4.723 0.009 1 595 68 68 VAL HB H 1.762 0.009 1 596 68 68 VAL HG1 H 0.790 0.008 . 597 68 68 VAL HG2 H 0.400 0.009 . 598 68 68 VAL CA C 60.994 0.073 1 599 68 68 VAL CB C 33.755 0.099 1 600 68 68 VAL CG1 C 21.167 0.068 2 601 68 68 VAL CG2 C 20.433 0.049 2 602 68 68 VAL N N 124.854 0.059 1 603 69 69 VAL H H 9.141 0.009 1 604 69 69 VAL HA H 4.907 0.014 1 605 69 69 VAL HB H 2.064 0.010 1 606 69 69 VAL HG1 H 0.850 0.020 . 607 69 69 VAL HG2 H 0.850 0.010 . 608 69 69 VAL CA C 61.342 0.125 1 609 69 69 VAL CB C 33.104 0.066 1 610 69 69 VAL CG2 C 20.926 0.071 2 611 69 69 VAL N N 129.367 0.110 1 612 70 70 VAL H H 9.117 0.006 1 613 70 70 VAL HA H 4.898 0.008 1 614 70 70 VAL HB H 1.988 0.004 1 615 70 70 VAL HG1 H 0.907 0.022 . 616 70 70 VAL HG2 H 0.833 0.005 . 617 70 70 VAL CA C 60.313 0.083 1 618 70 70 VAL CB C 35.334 0.152 1 619 70 70 VAL CG1 C 21.262 0.092 2 620 70 70 VAL CG2 C 22.099 0.128 2 621 70 70 VAL N N 125.083 0.062 1 622 71 71 ASN H H 9.132 0.002 1 623 71 71 ASN HA H 5.248 0.010 1 624 71 71 ASN HB2 H 2.681 0.010 2 625 71 71 ASN HB3 H 2.914 0.012 2 626 71 71 ASN HD21 H 7.337 0.000 2 627 71 71 ASN HD22 H 7.884 0.000 2 628 71 71 ASN CA C 51.907 0.079 1 629 71 71 ASN CB C 39.668 0.071 1 630 71 71 ASN N N 127.175 0.037 1 631 71 71 ASN ND2 N 114.047 0.060 1 632 72 72 ALA H H 8.952 0.003 1 633 72 72 ALA HA H 4.245 0.012 1 634 72 72 ALA HB H 1.670 0.009 . 635 72 72 ALA CA C 55.177 0.090 1 636 72 72 ALA CB C 19.271 0.089 1 637 72 72 ALA N N 126.767 0.066 1 638 73 73 ASP H H 8.219 0.008 1 639 73 73 ASP HA H 4.407 0.004 1 640 73 73 ASP HB2 H 2.676 0.006 2 641 73 73 ASP HB3 H 2.676 0.006 2 642 73 73 ASP CA C 57.073 0.029 1 643 73 73 ASP CB C 41.104 0.058 1 644 73 73 ASP N N 118.126 0.075 1 645 74 74 LYS H H 7.462 0.006 1 646 74 74 LYS HA H 4.081 0.007 1 647 74 74 LYS HB2 H 1.877 0.011 2 648 74 74 LYS HB3 H 1.155 0.012 2 649 74 74 LYS HG2 H 1.382 0.014 2 650 74 74 LYS HG3 H 1.284 0.008 2 651 74 74 LYS CA C 55.410 0.134 1 652 74 74 LYS CB C 33.409 0.101 1 653 74 74 LYS CG C 25.455 0.073 1 654 74 74 LYS N N 115.219 0.078 1 655 75 75 LYS H H 7.472 0.001 1 656 75 75 LYS HA H 4.507 0.011 1 657 75 75 LYS HB2 H 1.660 0.007 2 658 75 75 LYS HB3 H 1.660 0.007 2 659 75 75 LYS CA C 56.586 0.007 1 660 75 75 LYS CB C 29.048 0.116 1 661 75 75 LYS N N 115.907 0.050 1 662 76 76 LEU H H 7.764 0.007 1 663 76 76 LEU HA H 5.173 0.010 1 664 76 76 LEU HB2 H 1.571 0.014 2 665 76 76 LEU HB3 H 1.473 0.017 2 666 76 76 LEU HD1 H 0.811 0.008 . 667 76 76 LEU HD2 H 0.857 0.009 . 668 76 76 LEU HG H 1.430 0.000 1 669 76 76 LEU CA C 53.779 0.089 1 670 76 76 LEU CB C 46.440 0.071 1 671 76 76 LEU CD1 C 24.732 0.124 2 672 76 76 LEU CD2 C 24.030 0.061 2 673 76 76 LEU CG C 26.586 0.008 1 674 76 76 LEU N N 118.833 0.046 1 675 77 77 MET H H 8.765 0.005 1 676 77 77 MET HA H 5.515 0.012 1 677 77 77 MET HB2 H 1.873 0.020 2 678 77 77 MET HB3 H 1.777 0.011 2 679 77 77 MET HG2 H 2.116 0.019 2 680 77 77 MET HG3 H 2.027 0.009 2 681 77 77 MET CA C 54.488 0.089 1 682 77 77 MET CB C 37.074 0.043 1 683 77 77 MET CG C 32.189 0.076 1 684 77 77 MET N N 123.849 0.081 1 685 78 78 SER H H 9.213 0.008 1 686 78 78 SER HA H 5.538 0.012 1 687 78 78 SER HB2 H 3.731 0.006 2 688 78 78 SER HB3 H 3.619 0.000 2 689 78 78 SER CA C 56.394 0.073 1 690 78 78 SER CB C 65.070 0.048 1 691 78 78 SER N N 121.903 0.062 1 692 79 79 VAL H H 8.588 0.007 1 693 79 79 VAL HA H 4.733 0.021 1 694 79 79 VAL HB H 2.009 0.015 1 695 79 79 VAL HG1 H 0.962 0.007 . 696 79 79 VAL HG2 H 0.922 0.010 . 697 79 79 VAL CA C 55.284 13.958 1 698 79 79 VAL CB C 34.929 0.076 1 699 79 79 VAL CG1 C 21.879 0.041 2 700 79 79 VAL CG2 C 21.444 0.077 2 701 79 79 VAL N N 124.732 0.052 1 702 80 80 SER H H 8.497 0.012 1 703 80 80 SER HA H 4.426 0.013 1 704 80 80 SER CA C 56.490 0.025 1 705 80 80 SER CB C 64.546 0.000 1 706 80 80 SER N N 123.027 0.059 1 707 81 81 PHE H H 8.535 0.009 1 708 81 81 PHE HA H 5.292 0.011 1 709 81 81 PHE HB2 H 2.659 0.015 2 710 81 81 PHE HB3 H 2.766 0.008 2 711 81 81 PHE HD1 H 6.746 0.008 3 712 81 81 PHE HD2 H 6.746 0.008 3 713 81 81 PHE HE1 H 6.419 0.008 3 714 81 81 PHE HE2 H 6.419 0.008 3 715 81 81 PHE HZ H 6.579 0.017 1 716 81 81 PHE CA C 56.817 0.080 1 717 81 81 PHE CB C 46.174 0.081 1 718 81 81 PHE N N 124.728 0.096 1 719 82 82 SER H H 8.376 0.003 1 720 82 82 SER HA H 4.546 0.010 1 721 82 82 SER HB2 H 3.788 0.009 2 722 82 82 SER HB3 H 3.707 0.006 2 723 82 82 SER CA C 57.206 0.057 1 724 82 82 SER CB C 65.173 0.071 1 725 82 82 SER N N 112.815 0.042 1 726 83 83 ASP H H 8.377 0.004 1 727 83 83 ASP HA H 4.331 0.008 1 728 83 83 ASP HB2 H 2.787 0.005 2 729 83 83 ASP HB3 H 2.621 0.038 2 730 83 83 ASP CA C 55.781 0.038 1 731 83 83 ASP CB C 39.651 0.085 1 732 83 83 ASP N N 116.696 0.053 1 733 84 84 ILE H H 7.346 0.005 1 734 84 84 ILE HA H 4.570 0.007 1 735 84 84 ILE HB H 1.755 0.007 1 736 84 84 ILE HD1 H 0.340 0.006 . 737 84 84 ILE HG12 H 1.195 0.013 2 738 84 84 ILE HG13 H 0.728 0.009 2 739 84 84 ILE HG2 H 0.872 0.005 1 740 84 84 ILE CA C 59.241 0.076 1 741 84 84 ILE CB C 41.912 0.094 1 742 84 84 ILE CD1 C 15.213 0.025 1 743 84 84 ILE CG1 C 25.337 0.109 1 744 84 84 ILE CG2 C 18.381 0.058 1 745 84 84 ILE N N 110.323 0.058 1 746 85 85 ASP H H 8.155 0.005 1 747 85 85 ASP HA H 4.455 0.009 1 748 85 85 ASP HB2 H 2.912 0.015 2 749 85 85 ASP HB3 H 2.568 0.010 2 750 85 85 ASP CA C 53.878 0.076 1 751 85 85 ASP CB C 42.357 0.088 1 752 85 85 ASP N N 120.159 0.048 1 753 86 86 GLU H H 8.604 0.001 1 754 86 86 GLU HA H 3.792 0.013 1 755 86 86 GLU HB2 H 1.995 0.009 2 756 86 86 GLU HB3 H 1.995 0.009 2 757 86 86 GLU HG2 H 2.293 0.010 2 758 86 86 GLU HG3 H 2.293 0.010 2 759 86 86 GLU CA C 59.397 0.060 1 760 86 86 GLU CB C 29.728 0.116 1 761 86 86 GLU CG C 35.903 0.046 1 762 86 86 GLU N N 119.646 0.026 1 763 87 87 ASN H H 8.433 0.002 1 764 87 87 ASN HA H 4.369 0.012 1 765 87 87 ASN HB2 H 2.797 0.018 2 766 87 87 ASN HB3 H 2.694 0.011 2 767 87 87 ASN CA C 56.529 0.079 1 768 87 87 ASN CB C 37.870 0.069 1 769 87 87 ASN N N 118.172 0.062 1 770 88 88 MET H H 8.118 0.007 1 771 88 88 MET HA H 4.141 0.008 1 772 88 88 MET HB2 H 2.139 0.011 2 773 88 88 MET HB3 H 1.833 0.010 2 774 88 88 MET HE H 2.032 0.020 . 775 88 88 MET HG2 H 2.400 0.002 2 776 88 88 MET HG3 H 2.400 0.002 2 777 88 88 MET CA C 57.749 0.074 1 778 88 88 MET CB C 32.143 0.085 1 779 88 88 MET CE C 17.177 0.000 1 780 88 88 MET CG C 32.565 0.094 1 781 88 88 MET N N 121.018 0.120 1 782 89 89 LYS H H 8.176 0.001 1 783 89 89 LYS HA H 3.449 0.008 1 784 89 89 LYS HB2 H 1.860 0.010 2 785 89 89 LYS HB3 H 1.704 0.006 2 786 89 89 LYS CA C 60.643 0.067 1 787 89 89 LYS CB C 32.850 0.096 1 788 89 89 LYS N N 118.334 0.085 1 789 90 90 LYS H H 7.494 0.010 1 790 90 90 LYS HA H 3.858 0.008 1 791 90 90 LYS HB2 H 1.909 0.006 2 792 90 90 LYS HB3 H 1.909 0.006 2 793 90 90 LYS HD2 H 1.625 0.017 2 794 90 90 LYS HD3 H 1.351 0.016 2 795 90 90 LYS HE2 H 2.907 0.007 2 796 90 90 LYS HE3 H 2.907 0.007 2 797 90 90 LYS HG2 H 1.615 0.004 2 798 90 90 LYS HG3 H 1.364 0.000 2 799 90 90 LYS CA C 59.889 0.118 1 800 90 90 LYS CB C 32.442 0.136 1 801 90 90 LYS CD C 25.260 0.100 1 802 90 90 LYS CG C 26.261 1.882 1 803 90 90 LYS N N 116.659 0.065 1 804 91 91 VAL H H 7.550 0.004 1 805 91 91 VAL HA H 3.853 0.011 1 806 91 91 VAL HB H 2.056 0.011 1 807 91 91 VAL HG1 H 1.002 0.011 . 808 91 91 VAL HG2 H 0.955 0.007 . 809 91 91 VAL CA C 65.698 0.116 1 810 91 91 VAL CB C 31.825 0.062 1 811 91 91 VAL CG1 C 21.898 0.014 2 812 91 91 VAL CG2 C 22.294 0.226 2 813 91 91 VAL N N 119.325 0.063 1 814 92 92 ILE H H 8.568 0.006 1 815 92 92 ILE HA H 3.486 0.011 1 816 92 92 ILE HB H 1.496 0.007 1 817 92 92 ILE HD1 H -0.353 0.006 . 818 92 92 ILE HG12 H 1.633 0.164 . 819 92 92 ILE HG13 H 1.633 0.164 . 820 92 92 ILE HG2 H 0.545 0.006 . 821 92 92 ILE CA C 67.146 0.038 1 822 92 92 ILE CB C 37.702 0.098 1 823 92 92 ILE CD1 C 13.097 0.054 1 824 92 92 ILE CG2 C 17.720 0.043 1 825 92 92 ILE N N 123.574 0.037 1 826 93 93 LYS H H 8.331 0.002 1 827 93 93 LYS HA H 3.767 0.006 1 828 93 93 LYS HB2 H 1.920 0.008 2 829 93 93 LYS HB3 H 1.825 0.008 2 830 93 93 LYS HG2 H 1.452 0.008 2 831 93 93 LYS HG3 H 1.382 0.000 2 832 93 93 LYS CA C 60.771 0.063 1 833 93 93 LYS CB C 32.679 0.083 1 834 93 93 LYS N N 119.669 0.028 1 835 94 94 ALA H H 7.747 0.005 1 836 94 94 ALA HA H 4.080 0.007 1 837 94 94 ALA HB H 1.414 0.008 . 838 94 94 ALA CA C 55.040 0.090 1 839 94 94 ALA CB C 18.060 0.086 1 840 94 94 ALA N N 119.355 0.046 1 841 95 95 THR H H 8.108 0.005 1 842 95 95 THR HA H 3.549 0.009 1 843 95 95 THR HB H 4.129 0.010 1 844 95 95 THR HG2 H 0.557 0.009 . 845 95 95 THR CA C 66.938 0.119 1 846 95 95 THR CB C 67.950 0.110 1 847 95 95 THR CG2 C 21.188 0.056 1 848 95 95 THR N N 116.173 0.065 1 849 96 96 ALA H H 8.627 0.006 1 850 96 96 ALA HA H 3.889 0.010 1 851 96 96 ALA HB H 1.486 0.007 . 852 96 96 ALA CA C 54.998 0.100 1 853 96 96 ALA CB C 18.071 0.039 1 854 96 96 ALA N N 123.001 0.036 1 855 97 97 GLU H H 8.166 0.001 1 856 97 97 GLU HA H 3.828 0.015 1 857 97 97 GLU HB2 H 2.001 0.005 2 858 97 97 GLU HB3 H 2.001 0.005 2 859 97 97 GLU HG2 H 2.474 0.011 2 860 97 97 GLU HG3 H 2.245 0.010 2 861 97 97 GLU CA C 59.191 0.095 1 862 97 97 GLU CB C 29.519 0.069 1 863 97 97 GLU CG C 36.727 0.081 1 864 97 97 GLU N N 114.473 0.051 1 865 98 98 LYS H H 7.428 0.005 1 866 98 98 LYS HA H 3.800 0.010 1 867 98 98 LYS HB2 H 1.372 0.016 2 868 98 98 LYS HB3 H 1.126 0.014 2 869 98 98 LYS HD2 H 1.322 0.010 2 870 98 98 LYS HD3 H 0.944 0.015 2 871 98 98 LYS HG2 H 2.174 0.008 2 872 98 98 LYS CA C 59.360 0.104 1 873 98 98 LYS CB C 31.565 0.087 1 874 98 98 LYS CD C 24.844 0.088 1 875 98 98 LYS N N 120.043 0.051 1 876 99 99 PHE H H 7.977 0.002 1 877 99 99 PHE HA H 3.979 0.012 1 878 99 99 PHE HB2 H 2.504 0.005 2 879 99 99 PHE HB3 H 3.335 0.006 2 880 99 99 PHE HD1 H 6.913 0.012 3 881 99 99 PHE HD2 H 6.913 0.012 3 882 99 99 PHE HE1 H 6.354 0.005 3 883 99 99 PHE HE2 H 6.354 0.005 3 884 99 99 PHE HZ H 7.154 0.014 1 885 99 99 PHE CA C 62.485 0.092 1 886 99 99 PHE CB C 36.940 0.082 1 887 99 99 PHE N N 114.873 0.081 1 888 100 100 LYS H H 8.038 0.004 1 889 100 100 LYS HA H 4.755 0.015 1 890 100 100 LYS HE2 H 2.692 0.008 2 891 100 100 LYS HE3 H 2.539 0.003 2 892 100 100 LYS CA C 59.829 0.054 1 893 100 100 LYS CB C 32.395 0.024 1 894 100 100 LYS CE C 42.770 0.016 1 895 100 100 LYS N N 122.325 0.107 1 896 101 101 ASN H H 8.240 0.007 1 897 101 101 ASN HA H 4.592 0.012 1 898 101 101 ASN HB2 H 3.245 0.008 2 899 101 101 ASN HB3 H 2.949 0.012 2 900 101 101 ASN HD21 H 7.303 0.001 2 901 101 101 ASN HD22 H 7.026 0.000 2 902 101 101 ASN CA C 55.123 0.132 1 903 101 101 ASN CB C 38.098 0.058 1 904 101 101 ASN N N 117.649 0.067 1 905 101 101 ASN ND2 N 112.448 0.030 1 906 102 102 LYS H H 7.535 0.005 1 907 102 102 LYS HA H 4.628 0.005 1 908 102 102 LYS CA C 56.149 0.103 1 909 102 102 LYS CB C 33.258 0.010 1 910 102 102 LYS N N 117.674 0.057 1 911 103 103 GLY H H 7.665 0.008 1 912 103 103 GLY HA2 H 4.074 0.011 2 913 103 103 GLY HA3 H 3.743 0.013 2 914 103 103 GLY CA C 45.565 0.035 1 915 103 103 GLY N N 105.411 0.061 1 916 104 104 PHE H H 7.470 0.004 1 917 104 104 PHE HA H 4.324 0.007 1 918 104 104 PHE HB2 H 2.640 0.011 2 919 104 104 PHE HB3 H 2.393 0.006 2 920 104 104 PHE HD1 H 7.043 0.006 3 921 104 104 PHE HD2 H 7.043 0.006 3 922 104 104 PHE CA C 58.698 0.103 1 923 104 104 PHE CB C 39.407 0.171 1 924 104 104 PHE N N 116.783 0.089 1 925 105 105 LYS H H 8.395 0.005 1 926 105 105 LYS HA H 4.513 0.011 1 927 105 105 LYS HB2 H 1.887 0.017 2 928 105 105 LYS HB3 H 1.887 0.017 2 929 105 105 LYS HD2 H 1.531 0.011 2 930 105 105 LYS HD3 H 1.341 0.011 2 931 105 105 LYS HE2 H 1.352 0.000 2 932 105 105 LYS HE3 H 1.352 0.000 2 933 105 105 LYS HG2 H 1.536 0.012 2 934 105 105 LYS HG3 H 1.624 0.591 2 935 105 105 LYS CA C 56.116 0.112 1 936 105 105 LYS CB C 32.611 0.067 1 937 105 105 LYS CG C 24.960 0.045 1 938 105 105 LYS N N 123.454 0.101 1 939 106 106 VAL H H 8.556 0.011 1 940 106 106 VAL HA H 4.816 0.010 1 941 106 106 VAL HB H 1.796 0.010 1 942 106 106 VAL HG1 H 0.874 0.011 . 943 106 106 VAL HG2 H 0.654 0.010 . 944 106 106 VAL CA C 61.533 0.075 1 945 106 106 VAL CB C 34.602 0.108 1 946 106 106 VAL CG1 C 21.700 0.079 2 947 106 106 VAL CG2 C 21.235 0.031 2 948 106 106 VAL N N 126.707 0.069 1 949 107 107 GLU H H 8.683 0.005 1 950 107 107 GLU HA H 4.798 0.011 1 951 107 107 GLU HB2 H 2.015 0.011 2 952 107 107 GLU HB3 H 1.909 0.013 2 953 107 107 GLU HG2 H 2.203 0.010 2 954 107 107 GLU HG3 H 2.203 0.010 2 955 107 107 GLU CA C 54.591 0.074 1 956 107 107 GLU CB C 32.080 0.081 1 957 107 107 GLU CG C 35.939 0.055 1 958 107 107 GLU N N 128.754 0.107 1 959 108 108 THR H H 8.668 0.008 1 960 108 108 THR HA H 5.240 0.011 1 961 108 108 THR HB H 3.967 0.007 1 962 108 108 THR HG2 H 1.027 0.010 . 963 108 108 THR CA C 59.429 0.088 1 964 108 108 THR CB C 71.564 0.130 1 965 108 108 THR CG2 C 21.592 0.079 1 966 108 108 THR N N 114.082 0.075 1 967 109 109 ASP H H 8.610 0.006 1 968 109 109 ASP HA H 4.806 0.010 1 969 109 109 ASP HB2 H 2.794 0.014 2 970 109 109 ASP HB3 H 2.600 0.010 2 971 109 109 ASP CA C 53.488 0.104 1 972 109 109 ASP CB C 41.795 0.068 1 973 109 109 ASP N N 123.043 0.067 1 974 110 110 MET H H 8.636 0.007 1 975 110 110 MET HA H 5.059 0.017 1 976 110 110 MET HB2 H 1.976 0.013 2 977 110 110 MET HB3 H 2.166 0.006 2 978 110 110 MET HG2 H 2.462 0.006 2 979 110 110 MET HG3 H 2.636 0.013 2 980 110 110 MET CA C 53.355 0.123 1 981 110 110 MET CB C 32.447 0.042 1 982 110 110 MET N N 121.217 0.050 1 stop_ save_