data_25083 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments and NMR structure for potential drug target from Burkholderia thailandensis E264' ; _BMRB_accession_number 25083 _BMRB_flat_file_name bmr25083.str _Entry_type original _Submission_date 2014-07-09 _Accession_date 2014-07-09 _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 Barnwal 'Ravi P' . . 2 Varani Gabriele . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 372 "13C chemical shifts" 321 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-07-16 original author . stop_ _Original_release_date 2014-07-16 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone 1H, 13C, and 15N Chemical Shift Assignments and NMR structure for potential drug target from Burkholderia thailandensis E264'' _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 Barnwal 'Ravi P' . . 2 Varani Gabriele . . stop_ _Journal_abbreviation 'To be Published' _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 'Putative uncharacterized protein BTH I2711' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 8133.381 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 72 _Mol_residue_sequence ; MDRIFMTRTEALEFLLKAHQ TAVDKIGHPSHKQTPADHAA IEALDRLLLDVRARRVDQFQ INASAAQIIVTD ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 ARG 4 ILE 5 PHE 6 MET 7 THR 8 ARG 9 THR 10 GLU 11 ALA 12 LEU 13 GLU 14 PHE 15 LEU 16 LEU 17 LYS 18 ALA 19 HIS 20 GLN 21 THR 22 ALA 23 VAL 24 ASP 25 LYS 26 ILE 27 GLY 28 HIS 29 PRO 30 SER 31 HIS 32 LYS 33 GLN 34 THR 35 PRO 36 ALA 37 ASP 38 HIS 39 ALA 40 ALA 41 ILE 42 GLU 43 ALA 44 LEU 45 ASP 46 ARG 47 LEU 48 LEU 49 LEU 50 ASP 51 VAL 52 ARG 53 ALA 54 ARG 55 ARG 56 VAL 57 ASP 58 GLN 59 PHE 60 GLN 61 ILE 62 ASN 63 ALA 64 SER 65 ALA 66 ALA 67 GLN 68 ILE 69 ILE 70 VAL 71 THR 72 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-23 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 2MRL "Backbone 1h, 13c, And 15n Chemical Shift Assignments And Nmr Structure For Potential Drug Target From Burkholderia Thailandensi" 100.00 72 100.00 100.00 1.36e-42 GB ABC38190 "conserved hypothetical protein [Burkholderia thailandensis E264]" 100.00 72 100.00 100.00 1.36e-42 GB AHI63721 "hypothetical protein BTL_2381 [Burkholderia thailandensis H0587]" 100.00 72 100.00 100.00 1.36e-42 GB AHI71863 "hypothetical protein BTQ_1312 [Burkholderia thailandensis 2002721723]" 100.00 72 100.00 100.00 1.36e-42 GB AHI77508 "hypothetical protein BTJ_1140 [Burkholderia thailandensis E444]" 100.00 72 100.00 100.00 1.36e-42 GB AIC85718 "hypothetical protein BTRA_2661 [Burkholderia thailandensis USAMRU Malaysia #20]" 100.00 72 100.00 100.00 1.36e-42 REF WP_009910381 "hypothetical protein [Burkholderia thailandensis]" 100.00 72 100.00 100.00 1.36e-42 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Burkholderia thailandensis' 57975 Bacteria . Burkholderia thailandensis stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli . 'AVA vector' 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 7.2 mg/mL '[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, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CCPNMR _Saveframe_category software _Name CCPNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)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_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _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 temperature 298 . K pH 7.0 . pH pressure 1 . atm 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CCPNMR stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D C(CO)NH' '3D H(CCO)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 entity _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 4.420 0.002 . 2 1 1 MET HB2 H 1.968 0.006 . 3 1 1 MET HB3 H 1.857 0.005 . 4 1 1 MET HG2 H 2.397 0.001 . 5 1 1 MET HG3 H 2.461 0.011 . 6 1 1 MET C C 175.711 0.000 . 7 1 1 MET CA C 56.209 0.078 . 8 1 1 MET CB C 33.646 0.000 . 9 1 1 MET CG C 33.004 0.030 . 10 1 1 MET CE C 20.377 0.000 . 11 1 1 MET N N 121.766 0.008 . 12 2 2 ASP H H 8.218 0.010 . 13 2 2 ASP HA H 4.494 0.004 . 14 2 2 ASP HB2 H 2.520 0.000 . 15 2 2 ASP HB3 H 2.497 0.017 . 16 2 2 ASP C C 175.099 0.000 . 17 2 2 ASP CA C 55.657 0.100 . 18 2 2 ASP CB C 42.135 0.008 . 19 2 2 ASP N N 122.189 0.034 . 20 3 3 ARG H H 7.838 0.013 . 21 3 3 ARG HA H 4.932 0.011 . 22 3 3 ARG HB2 H 1.406 0.010 . 23 3 3 ARG HB3 H 1.218 0.008 . 24 3 3 ARG HD2 H 2.924 0.010 . 25 3 3 ARG C C 174.804 0.000 . 26 3 3 ARG CA C 55.861 0.075 . 27 3 3 ARG CB C 33.630 0.063 . 28 3 3 ARG CG C 27.992 0.000 . 29 3 3 ARG CD C 44.656 0.063 . 30 3 3 ARG N N 120.475 0.050 . 31 4 4 ILE H H 8.539 0.008 . 32 4 4 ILE HA H 4.051 0.008 . 33 4 4 ILE HB H 1.366 0.012 . 34 4 4 ILE HG12 H 0.743 0.000 . 35 4 4 ILE HG13 H 1.077 0.006 . 36 4 4 ILE HG2 H 0.619 0.009 . 37 4 4 ILE HD1 H 0.519 0.007 . 38 4 4 ILE C C 173.430 0.000 . 39 4 4 ILE CA C 61.046 0.112 . 40 4 4 ILE CB C 41.867 0.079 . 41 4 4 ILE CG1 C 27.965 0.020 . 42 4 4 ILE CG2 C 18.985 0.064 . 43 4 4 ILE CD1 C 14.012 0.034 . 44 4 4 ILE N N 123.910 0.027 . 45 5 5 PHE H H 8.394 0.015 . 46 5 5 PHE HA H 5.185 0.010 . 47 5 5 PHE HB3 H 2.765 0.007 . 48 5 5 PHE HD1 H 7.012 0.000 . 49 5 5 PHE HD2 H 7.012 0.000 . 50 5 5 PHE HE1 H 7.146 0.002 . 51 5 5 PHE HE2 H 7.146 0.002 . 52 5 5 PHE C C 175.923 0.000 . 53 5 5 PHE CA C 57.678 0.049 . 54 5 5 PHE CB C 40.666 0.108 . 55 5 5 PHE CD1 C 132.570 0.000 . 56 5 5 PHE CD2 C 132.570 0.000 . 57 5 5 PHE CE1 C 130.970 0.000 . 58 5 5 PHE CE2 C 130.970 0.000 . 59 5 5 PHE N N 125.181 0.012 . 60 6 6 MET H H 8.993 0.007 . 61 6 6 MET HA H 4.838 0.007 . 62 6 6 MET HB2 H 2.143 0.010 . 63 6 6 MET HB3 H 1.447 0.007 . 64 6 6 MET HG3 H 2.361 0.000 . 65 6 6 MET C C 175.218 0.000 . 66 6 6 MET CA C 56.274 0.128 . 67 6 6 MET CB C 38.742 0.063 . 68 6 6 MET CG C 34.579 0.000 . 69 6 6 MET N N 122.786 0.021 . 70 7 7 THR H H 8.453 0.008 . 71 7 7 THR HA H 4.503 0.010 . 72 7 7 THR HB H 4.848 0.008 . 73 7 7 THR HG2 H 1.166 0.007 . 74 7 7 THR C C 175.386 0.000 . 75 7 7 THR CA C 62.336 0.092 . 76 7 7 THR CB C 71.427 0.024 . 77 7 7 THR CG2 C 23.024 0.068 . 78 7 7 THR N N 111.127 0.024 . 79 8 8 ARG H H 10.335 0.008 . 80 8 8 ARG HA H 3.683 0.011 . 81 8 8 ARG HB2 H 1.636 0.007 . 82 8 8 ARG HB3 H 1.335 0.000 . 83 8 8 ARG HG2 H 1.864 0.000 . 84 8 8 ARG HG3 H 1.986 0.000 . 85 8 8 ARG HD2 H 2.770 0.000 . 86 8 8 ARG C C 178.775 0.000 . 87 8 8 ARG CA C 62.476 0.088 . 88 8 8 ARG CB C 29.445 0.068 . 89 8 8 ARG CD C 43.178 0.000 . 90 8 8 ARG N N 125.425 0.024 . 91 9 9 THR H H 8.593 0.017 . 92 9 9 THR HA H 3.858 0.008 . 93 9 9 THR HB H 4.011 0.007 . 94 9 9 THR HG2 H 1.184 0.009 . 95 9 9 THR C C 177.415 0.000 . 96 9 9 THR CA C 67.592 0.069 . 97 9 9 THR CB C 69.686 0.077 . 98 9 9 THR CG2 C 23.042 0.032 . 99 9 9 THR N N 112.730 0.062 . 100 10 10 GLU H H 7.525 0.008 . 101 10 10 GLU HA H 3.963 0.009 . 102 10 10 GLU HB2 H 2.265 0.009 . 103 10 10 GLU HB3 H 2.026 0.007 . 104 10 10 GLU HG3 H 2.625 0.000 . 105 10 10 GLU C C 179.469 0.000 . 106 10 10 GLU CA C 60.220 0.090 . 107 10 10 GLU CB C 31.000 0.094 . 108 10 10 GLU CG C 38.043 0.000 . 109 10 10 GLU N N 123.047 0.016 . 110 11 11 ALA H H 9.193 0.009 . 111 11 11 ALA HA H 4.418 0.009 . 112 11 11 ALA HB H 1.477 0.006 . 113 11 11 ALA C C 179.728 0.000 . 114 11 11 ALA CA C 56.186 0.051 . 115 11 11 ALA CB C 19.514 0.066 . 116 11 11 ALA N N 124.362 0.025 . 117 12 12 LEU H H 8.399 0.007 . 118 12 12 LEU HA H 3.983 0.009 . 119 12 12 LEU HB2 H 1.361 0.002 . 120 12 12 LEU HB3 H 1.961 0.005 . 121 12 12 LEU HG H 1.796 0.000 . 122 12 12 LEU HD1 H 0.793 0.008 . 123 12 12 LEU HD2 H 0.775 0.000 . 124 12 12 LEU C C 179.027 0.000 . 125 12 12 LEU CA C 59.327 0.039 . 126 12 12 LEU CB C 42.132 0.097 . 127 12 12 LEU CG C 27.968 0.000 . 128 12 12 LEU CD1 C 26.941 0.017 . 129 12 12 LEU CD2 C 25.650 0.068 . 130 12 12 LEU N N 118.555 0.014 . 131 13 13 GLU H H 7.817 0.009 . 132 13 13 GLU HA H 3.972 0.007 . 133 13 13 GLU HB2 H 2.093 0.005 . 134 13 13 GLU HB3 H 2.189 0.000 . 135 13 13 GLU HG3 H 2.377 0.000 . 136 13 13 GLU C C 178.938 0.000 . 137 13 13 GLU CA C 60.895 0.090 . 138 13 13 GLU CB C 30.135 0.054 . 139 13 13 GLU CG C 37.375 0.000 . 140 13 13 GLU N N 119.923 0.026 . 141 14 14 PHE H H 8.423 0.008 . 142 14 14 PHE HA H 4.161 0.008 . 143 14 14 PHE HB2 H 3.184 0.003 . 144 14 14 PHE HB3 H 3.445 0.009 . 145 14 14 PHE HD1 H 7.157 0.006 . 146 14 14 PHE HD2 H 7.157 0.006 . 147 14 14 PHE HE1 H 7.238 0.001 . 148 14 14 PHE HE2 H 7.238 0.001 . 149 14 14 PHE C C 178.613 0.000 . 150 14 14 PHE CA C 62.593 0.058 . 151 14 14 PHE CB C 40.280 0.113 . 152 14 14 PHE CD1 C 132.699 0.000 . 153 14 14 PHE CD2 C 132.699 0.000 . 154 14 14 PHE CE1 C 131.353 0.000 . 155 14 14 PHE CE2 C 131.353 0.000 . 156 14 14 PHE N N 121.591 0.023 . 157 15 15 LEU H H 8.662 0.008 . 158 15 15 LEU HA H 3.809 0.008 . 159 15 15 LEU HB2 H 1.077 0.001 . 160 15 15 LEU HB3 H 2.056 0.006 . 161 15 15 LEU HG H 1.783 0.000 . 162 15 15 LEU HD1 H 0.230 0.010 . 163 15 15 LEU HD2 H 0.542 0.000 . 164 15 15 LEU C C 178.742 0.000 . 165 15 15 LEU CA C 58.732 0.068 . 166 15 15 LEU CB C 44.167 0.027 . 167 15 15 LEU CG C 27.814 0.000 . 168 15 15 LEU CD1 C 26.706 0.057 . 169 15 15 LEU CD2 C 25.026 0.000 . 170 15 15 LEU N N 121.569 0.021 . 171 16 16 LEU H H 8.609 0.009 . 172 16 16 LEU HA H 3.950 0.010 . 173 16 16 LEU HB2 H 1.565 0.004 . 174 16 16 LEU HB3 H 1.772 0.008 . 175 16 16 LEU HG H 1.325 0.000 . 176 16 16 LEU HD1 H 0.771 0.002 . 177 16 16 LEU C C 180.193 0.000 . 178 16 16 LEU CA C 59.378 0.060 . 179 16 16 LEU CB C 42.569 0.081 . 180 16 16 LEU CD1 C 25.511 0.055 . 181 16 16 LEU CD2 C 27.899 0.000 . 182 16 16 LEU N N 122.108 0.044 . 183 17 17 LYS H H 7.861 0.008 . 184 17 17 LYS HA H 4.026 0.006 . 185 17 17 LYS HB3 H 1.763 0.004 . 186 17 17 LYS HG2 H 1.312 0.000 . 187 17 17 LYS HG3 H 1.453 0.003 . 188 17 17 LYS HD3 H 1.605 0.000 . 189 17 17 LYS HE3 H 2.856 0.000 . 190 17 17 LYS C C 179.272 0.000 . 191 17 17 LYS CA C 60.172 0.038 . 192 17 17 LYS CB C 32.723 0.054 . 193 17 17 LYS CG C 26.168 0.021 . 194 17 17 LYS CD C 30.087 0.000 . 195 17 17 LYS CE C 43.203 0.000 . 196 17 17 LYS N N 120.324 0.056 . 197 18 18 ALA H H 7.994 0.009 . 198 18 18 ALA HA H 3.853 0.007 . 199 18 18 ALA HB H 1.191 0.007 . 200 18 18 ALA C C 180.336 0.000 . 201 18 18 ALA CA C 56.032 0.040 . 202 18 18 ALA CB C 18.297 0.077 . 203 18 18 ALA N N 123.672 0.055 . 204 19 19 HIS H H 8.811 0.007 . 205 19 19 HIS HA H 3.840 0.007 . 206 19 19 HIS HB2 H 3.284 0.011 . 207 19 19 HIS HB3 H 2.940 0.006 . 208 19 19 HIS HD2 H 6.705 0.001 . 209 19 19 HIS C C 175.709 0.000 . 210 19 19 HIS CA C 62.378 0.070 . 211 19 19 HIS CB C 31.259 0.075 . 212 19 19 HIS CD2 C 118.776 0.000 . 213 19 19 HIS N N 120.952 0.049 . 214 20 20 GLN H H 8.289 0.010 . 215 20 20 GLN HA H 3.799 0.011 . 216 20 20 GLN HB2 H 2.069 0.009 . 217 20 20 GLN HB3 H 2.259 0.019 . 218 20 20 GLN HG2 H 2.364 0.000 . 219 20 20 GLN HG3 H 2.291 0.000 . 220 20 20 GLN HE21 H 6.739 0.005 . 221 20 20 GLN HE22 H 7.723 0.007 . 222 20 20 GLN C C 178.232 0.000 . 223 20 20 GLN CA C 59.717 0.041 . 224 20 20 GLN CB C 29.138 0.088 . 225 20 20 GLN CG C 34.656 0.080 . 226 20 20 GLN CD C 180.535 0.000 . 227 20 20 GLN N N 119.012 0.059 . 228 20 20 GLN NE2 N 114.290 0.105 . 229 21 21 THR H H 8.210 0.014 . 230 21 21 THR HA H 3.805 0.012 . 231 21 21 THR HB H 4.066 0.007 . 232 21 21 THR HG2 H 1.110 0.006 . 233 21 21 THR C C 175.931 0.000 . 234 21 21 THR CA C 67.520 0.077 . 235 21 21 THR CB C 69.868 0.069 . 236 21 21 THR CG2 C 22.484 0.045 . 237 21 21 THR N N 115.309 0.064 . 238 22 22 ALA H H 7.609 0.009 . 239 22 22 ALA HA H 3.902 0.008 . 240 22 22 ALA HB H 1.199 0.006 . 241 22 22 ALA C C 179.849 0.000 . 242 22 22 ALA CA C 56.226 0.080 . 243 22 22 ALA CB C 19.040 0.079 . 244 22 22 ALA N N 124.244 0.045 . 245 23 23 VAL H H 8.171 0.008 . 246 23 23 VAL HA H 3.399 0.007 . 247 23 23 VAL HB H 1.904 0.010 . 248 23 23 VAL HG1 H 0.739 0.006 . 249 23 23 VAL HG2 H 0.657 0.007 . 250 23 23 VAL C C 179.122 0.000 . 251 23 23 VAL CA C 67.020 0.092 . 252 23 23 VAL CB C 32.587 0.039 . 253 23 23 VAL CG1 C 22.292 0.034 . 254 23 23 VAL CG2 C 23.459 0.059 . 255 23 23 VAL N N 118.714 0.046 . 256 24 24 ASP H H 8.283 0.013 . 257 24 24 ASP HA H 4.258 0.006 . 258 24 24 ASP HB2 H 2.519 0.006 . 259 24 24 ASP HB3 H 2.698 0.007 . 260 24 24 ASP C C 178.753 0.000 . 261 24 24 ASP CA C 57.817 0.004 . 262 24 24 ASP CB C 41.298 0.039 . 263 24 24 ASP N N 121.061 0.014 . 264 25 25 LYS H H 7.531 0.009 . 265 25 25 LYS HA H 3.809 0.006 . 266 25 25 LYS HB3 H 1.648 0.003 . 267 25 25 LYS HG2 H 1.048 0.003 . 268 25 25 LYS HG3 H 1.302 0.006 . 269 25 25 LYS HD3 H 1.436 0.000 . 270 25 25 LYS HE3 H 2.747 0.000 . 271 25 25 LYS C C 178.411 0.000 . 272 25 25 LYS CA C 59.902 0.027 . 273 25 25 LYS CB C 33.386 0.023 . 274 25 25 LYS CG C 25.928 0.033 . 275 25 25 LYS CD C 30.118 0.000 . 276 25 25 LYS CE C 43.126 0.000 . 277 25 25 LYS N N 118.834 0.106 . 278 26 26 ILE H H 7.295 0.010 . 279 26 26 ILE HA H 3.596 0.007 . 280 26 26 ILE HB H 1.786 0.000 . 281 26 26 ILE HG12 H 1.297 0.000 . 282 26 26 ILE HG13 H 1.093 0.001 . 283 26 26 ILE HG2 H 0.693 0.007 . 284 26 26 ILE HD1 H 0.570 0.004 . 285 26 26 ILE C C 176.646 0.000 . 286 26 26 ILE CA C 63.658 0.073 . 287 26 26 ILE CB C 38.569 0.002 . 288 26 26 ILE CG1 C 28.893 0.009 . 289 26 26 ILE CG2 C 18.697 0.013 . 290 26 26 ILE CD1 C 14.641 0.058 . 291 26 26 ILE N N 114.061 0.038 . 292 27 27 GLY H H 7.692 0.012 . 293 27 27 GLY HA2 H 3.693 0.004 . 294 27 27 GLY HA3 H 4.018 0.007 . 295 27 27 GLY C C 173.928 0.006 . 296 27 27 GLY CA C 45.999 0.086 . 297 27 27 GLY N N 107.687 0.078 . 298 28 28 HIS H H 7.429 0.015 . 299 28 28 HIS HA H 4.606 0.008 . 300 28 28 HIS HB2 H 3.137 0.000 . 301 28 28 HIS HB3 H 2.981 0.000 . 302 28 28 HIS HD2 H 7.064 0.001 . 303 28 28 HIS C C 175.599 0.000 . 304 28 28 HIS CA C 56.725 0.075 . 305 28 28 HIS CB C 32.374 0.004 . 306 28 28 HIS CD2 C 119.986 0.000 . 307 28 28 HIS N N 123.237 0.034 . 308 29 29 PRO HA H 4.321 0.005 . 309 29 29 PRO HB2 H 1.823 0.009 . 310 29 29 PRO HB3 H 2.236 0.006 . 311 29 29 PRO HD2 H 3.597 0.000 . 312 29 29 PRO HD3 H 2.616 0.000 . 313 29 29 PRO C C 177.714 0.000 . 314 29 29 PRO CA C 65.700 0.042 . 315 29 29 PRO CB C 32.939 0.000 . 316 29 29 PRO CG C 28.291 0.000 . 317 29 29 PRO CD C 51.555 0.065 . 318 30 30 SER H H 9.446 0.015 . 319 30 30 SER HA H 4.404 0.009 . 320 30 30 SER HB3 H 3.936 0.006 . 321 30 30 SER C C 174.488 0.000 . 322 30 30 SER CA C 60.088 0.073 . 323 30 30 SER CB C 64.612 0.092 . 324 30 30 SER N N 114.757 0.015 . 325 31 31 HIS H H 8.196 0.008 . 326 31 31 HIS HA H 4.480 0.009 . 327 31 31 HIS HB2 H 3.230 0.000 . 328 31 31 HIS HB3 H 2.977 0.000 . 329 31 31 HIS HD2 H 6.733 0.000 . 330 31 31 HIS C C 174.667 0.000 . 331 31 31 HIS CA C 57.514 0.046 . 332 31 31 HIS CB C 32.297 0.062 . 333 31 31 HIS CD2 C 119.921 0.000 . 334 31 31 HIS N N 122.872 0.015 . 335 32 32 LYS H H 7.867 0.016 . 336 32 32 LYS HA H 4.248 0.007 . 337 32 32 LYS HB3 H 1.545 0.001 . 338 32 32 LYS HG2 H 1.196 0.010 . 339 32 32 LYS HG3 H 1.285 0.008 . 340 32 32 LYS HE3 H 2.885 0.000 . 341 32 32 LYS C C 175.133 0.000 . 342 32 32 LYS CA C 56.379 0.059 . 343 32 32 LYS CB C 32.691 0.062 . 344 32 32 LYS CG C 25.551 0.058 . 345 32 32 LYS CD C 29.924 0.000 . 346 32 32 LYS CE C 43.224 0.000 . 347 32 32 LYS N N 126.801 0.124 . 348 33 33 GLN H H 8.386 0.021 . 349 33 33 GLN HA H 4.415 0.013 . 350 33 33 GLN HB3 H 2.013 0.007 . 351 33 33 GLN HG2 H 2.372 0.000 . 352 33 33 GLN HG3 H 2.481 0.004 . 353 33 33 GLN HE21 H 6.834 0.006 . 354 33 33 GLN HE22 H 7.521 0.011 . 355 33 33 GLN C C 176.440 0.000 . 356 33 33 GLN CA C 57.278 0.066 . 357 33 33 GLN CB C 30.287 0.067 . 358 33 33 GLN CG C 35.195 0.063 . 359 33 33 GLN CD C 179.840 0.000 . 360 33 33 GLN N N 123.525 0.077 . 361 33 33 GLN NE2 N 112.049 0.076 . 362 34 34 THR H H 8.654 0.009 . 363 34 34 THR HA H 4.849 0.002 . 364 34 34 THR HB H 4.485 0.005 . 365 34 34 THR HG2 H 1.199 0.001 . 366 34 34 THR C C 174.219 0.000 . 367 34 34 THR CA C 60.488 0.056 . 368 34 34 THR CB C 71.054 0.042 . 369 34 34 THR CG2 C 23.213 0.000 . 370 34 34 THR N N 115.752 0.015 . 371 35 35 PRO HA H 4.369 0.012 . 372 35 35 PRO HB2 H 1.898 0.005 . 373 35 35 PRO HB3 H 2.377 0.005 . 374 35 35 PRO HD3 H 3.422 0.000 . 375 35 35 PRO C C 178.878 0.000 . 376 35 35 PRO CA C 66.410 0.067 . 377 35 35 PRO CB C 32.677 0.000 . 378 35 35 PRO CG C 28.926 0.000 . 379 36 36 ALA H H 7.902 0.013 . 380 36 36 ALA HA H 4.152 0.006 . 381 36 36 ALA HB H 1.328 0.009 . 382 36 36 ALA C C 180.166 0.000 . 383 36 36 ALA CA C 55.550 0.057 . 384 36 36 ALA CB C 19.272 0.022 . 385 36 36 ALA N N 119.974 0.038 . 386 37 37 ASP H H 7.869 0.006 . 387 37 37 ASP HA H 4.318 0.002 . 388 37 37 ASP HB2 H 2.524 0.008 . 389 37 37 ASP HB3 H 2.851 0.012 . 390 37 37 ASP C C 178.393 0.000 . 391 37 37 ASP CA C 58.212 0.017 . 392 37 37 ASP CB C 41.903 0.035 . 393 37 37 ASP N N 120.231 0.013 . 394 38 38 HIS H H 7.506 0.008 . 395 38 38 HIS HA H 4.207 0.006 . 396 38 38 HIS HB2 H 3.103 0.008 . 397 38 38 HIS HD2 H 6.923 0.001 . 398 38 38 HIS C C 177.979 0.000 . 399 38 38 HIS CA C 60.329 0.050 . 400 38 38 HIS CB C 31.035 0.039 . 401 38 38 HIS CD2 C 120.308 0.000 . 402 38 38 HIS N N 118.518 0.051 . 403 39 39 ALA H H 8.082 0.008 . 404 39 39 ALA HA H 4.135 0.011 . 405 39 39 ALA HB H 1.435 0.005 . 406 39 39 ALA C C 180.318 0.000 . 407 39 39 ALA CA C 55.833 0.009 . 408 39 39 ALA CB C 18.806 0.050 . 409 39 39 ALA N N 122.280 0.018 . 410 40 40 ALA H H 7.849 0.008 . 411 40 40 ALA HA H 4.141 0.012 . 412 40 40 ALA HB H 1.448 0.005 . 413 40 40 ALA C C 180.544 0.000 . 414 40 40 ALA CA C 55.974 0.044 . 415 40 40 ALA CB C 18.815 0.087 . 416 40 40 ALA N N 121.387 0.018 . 417 41 41 ILE H H 7.309 0.011 . 418 41 41 ILE HA H 3.415 0.006 . 419 41 41 ILE HB H 1.810 0.011 . 420 41 41 ILE HG12 H 1.527 0.000 . 421 41 41 ILE HG2 H 0.736 0.002 . 422 41 41 ILE HD1 H 0.588 0.000 . 423 41 41 ILE C C 177.473 0.000 . 424 41 41 ILE CA C 66.158 0.031 . 425 41 41 ILE CB C 38.713 0.061 . 426 41 41 ILE CG1 C 30.557 0.000 . 427 41 41 ILE CG2 C 18.763 0.020 . 428 41 41 ILE CD1 C 14.491 0.002 . 429 41 41 ILE N N 118.690 0.032 . 430 42 42 GLU H H 7.893 0.009 . 431 42 42 GLU HA H 4.070 0.008 . 432 42 42 GLU HB3 H 2.000 0.006 . 433 42 42 GLU HG2 H 2.155 0.000 . 434 42 42 GLU HG3 H 2.304 0.000 . 435 42 42 GLU C C 179.305 0.000 . 436 42 42 GLU CA C 60.430 0.043 . 437 42 42 GLU CB C 30.336 0.060 . 438 42 42 GLU CG C 37.427 0.000 . 439 42 42 GLU N N 119.589 0.022 . 440 43 43 ALA H H 7.971 0.009 . 441 43 43 ALA HA H 4.054 0.010 . 442 43 43 ALA HB H 1.453 0.004 . 443 43 43 ALA C C 180.998 0.000 . 444 43 43 ALA CA C 56.148 0.076 . 445 43 43 ALA CB C 18.860 0.038 . 446 43 43 ALA N N 120.504 0.029 . 447 44 44 LEU H H 7.620 0.015 . 448 44 44 LEU HA H 4.020 0.006 . 449 44 44 LEU HB2 H 1.285 0.005 . 450 44 44 LEU HB3 H 2.091 0.010 . 451 44 44 LEU HG H 1.844 0.000 . 452 44 44 LEU HD1 H 0.634 0.016 . 453 44 44 LEU HD2 H 0.782 0.001 . 454 44 44 LEU C C 178.191 0.000 . 455 44 44 LEU CA C 59.126 0.089 . 456 44 44 LEU CB C 43.871 0.055 . 457 44 44 LEU CG C 28.130 0.000 . 458 44 44 LEU CD1 C 26.442 0.006 . 459 44 44 LEU CD2 C 24.642 0.005 . 460 44 44 LEU N N 119.771 0.029 . 461 45 45 ASP H H 8.527 0.011 . 462 45 45 ASP HA H 4.209 0.007 . 463 45 45 ASP HB2 H 2.543 0.001 . 464 45 45 ASP HB3 H 2.754 0.008 . 465 45 45 ASP C C 179.069 0.000 . 466 45 45 ASP CA C 59.000 0.092 . 467 45 45 ASP CB C 41.836 0.012 . 468 45 45 ASP N N 120.586 0.017 . 469 46 46 ARG H H 7.898 0.008 . 470 46 46 ARG HA H 3.906 0.008 . 471 46 46 ARG HB2 H 1.837 0.010 . 472 46 46 ARG HG2 H 1.597 0.000 . 473 46 46 ARG HG3 H 1.650 0.000 . 474 46 46 ARG HD2 H 3.131 0.000 . 475 46 46 ARG C C 178.066 0.000 . 476 46 46 ARG CA C 59.888 0.083 . 477 46 46 ARG CB C 30.735 0.029 . 478 46 46 ARG CG C 28.055 0.000 . 479 46 46 ARG CD C 44.212 0.000 . 480 46 46 ARG N N 118.660 0.064 . 481 47 47 LEU H H 7.796 0.006 . 482 47 47 LEU HA H 3.957 0.011 . 483 47 47 LEU HB2 H 1.140 0.002 . 484 47 47 LEU HB3 H 1.697 0.007 . 485 47 47 LEU HG H 1.426 0.010 . 486 47 47 LEU HD1 H 0.614 0.011 . 487 47 47 LEU C C 178.421 0.000 . 488 47 47 LEU CA C 59.002 0.076 . 489 47 47 LEU CB C 43.626 0.040 . 490 47 47 LEU CG C 28.129 0.046 . 491 47 47 LEU CD1 C 25.443 0.003 . 492 47 47 LEU N N 120.472 0.013 . 493 48 48 LEU H H 8.200 0.010 . 494 48 48 LEU HA H 3.547 0.009 . 495 48 48 LEU HB2 H 1.361 0.006 . 496 48 48 LEU HB3 H 1.805 0.011 . 497 48 48 LEU HG H 0.724 0.000 . 498 48 48 LEU HD1 H 0.617 0.022 . 499 48 48 LEU HD2 H 0.617 0.022 . 500 48 48 LEU C C 179.157 0.000 . 501 48 48 LEU CA C 60.344 0.098 . 502 48 48 LEU CB C 43.234 0.028 . 503 48 48 LEU CG C 29.259 0.000 . 504 48 48 LEU CD1 C 25.267 0.000 . 505 48 48 LEU CD2 C 26.577 0.009 . 506 48 48 LEU N N 119.579 0.031 . 507 49 49 LEU H H 7.271 0.011 . 508 49 49 LEU HA H 3.872 0.011 . 509 49 49 LEU HB2 H 1.439 0.002 . 510 49 49 LEU HB3 H 1.770 0.007 . 511 49 49 LEU HG H 1.631 0.000 . 512 49 49 LEU HD1 H 0.756 0.009 . 513 49 49 LEU HD2 H 0.782 0.000 . 514 49 49 LEU C C 180.003 0.000 . 515 49 49 LEU CA C 59.000 0.050 . 516 49 49 LEU CB C 42.695 0.035 . 517 49 49 LEU CG C 27.404 0.000 . 518 49 49 LEU CD1 C 24.438 0.044 . 519 49 49 LEU CD2 C 25.931 0.000 . 520 49 49 LEU N N 117.763 0.049 . 521 50 50 ASP H H 8.596 0.011 . 522 50 50 ASP HA H 4.267 0.004 . 523 50 50 ASP HB2 H 2.362 0.005 . 524 50 50 ASP HB3 H 2.698 0.008 . 525 50 50 ASP C C 179.515 0.000 . 526 50 50 ASP CA C 59.047 0.074 . 527 50 50 ASP CB C 41.721 0.052 . 528 50 50 ASP N N 120.215 0.019 . 529 51 51 VAL H H 9.158 0.008 . 530 51 51 VAL HA H 3.785 0.006 . 531 51 51 VAL HB H 1.901 0.007 . 532 51 51 VAL HG1 H 0.589 0.001 . 533 51 51 VAL HG2 H 0.807 0.000 . 534 51 51 VAL C C 180.637 0.000 . 535 51 51 VAL CA C 67.574 0.075 . 536 51 51 VAL CB C 32.084 0.018 . 537 51 51 VAL CG1 C 24.892 0.003 . 538 51 51 VAL CG2 C 23.016 0.004 . 539 51 51 VAL N N 121.922 0.023 . 540 52 52 ARG H H 8.129 0.012 . 541 52 52 ARG HA H 3.843 0.008 . 542 52 52 ARG HB2 H 1.895 0.009 . 543 52 52 ARG HG3 H 1.608 0.000 . 544 52 52 ARG HD2 H 3.163 0.000 . 545 52 52 ARG HD3 H 3.087 0.000 . 546 52 52 ARG C C 177.476 0.000 . 547 52 52 ARG CA C 61.393 0.094 . 548 52 52 ARG CB C 31.010 0.012 . 549 52 52 ARG CG C 28.795 0.000 . 550 52 52 ARG CD C 44.535 0.000 . 551 52 52 ARG N N 123.221 0.028 . 552 53 53 ALA H H 7.907 0.012 . 553 53 53 ALA HA H 4.283 0.009 . 554 53 53 ALA HB H 1.417 0.010 . 555 53 53 ALA C C 175.923 0.000 . 556 53 53 ALA CA C 53.144 0.089 . 557 53 53 ALA CB C 19.830 0.056 . 558 53 53 ALA N N 117.073 0.070 . 559 54 54 ARG H H 7.655 0.011 . 560 54 54 ARG HA H 3.708 0.007 . 561 54 54 ARG HB2 H 2.043 0.006 . 562 54 54 ARG HG2 H 1.243 0.000 . 563 54 54 ARG HG3 H 1.446 0.000 . 564 54 54 ARG HD2 H 3.155 0.000 . 565 54 54 ARG HD3 H 3.090 0.000 . 566 54 54 ARG C C 175.435 0.000 . 567 54 54 ARG CA C 59.184 0.058 . 568 54 54 ARG CB C 27.258 0.059 . 569 54 54 ARG CG C 29.522 0.000 . 570 54 54 ARG CD C 44.288 0.000 . 571 54 54 ARG N N 111.340 0.041 . 572 55 55 ARG H H 8.518 0.009 . 573 55 55 ARG HA H 4.256 0.008 . 574 55 55 ARG HB2 H 1.819 0.005 . 575 55 55 ARG HB3 H 1.587 0.002 . 576 55 55 ARG HG3 H 1.507 0.000 . 577 55 55 ARG HD2 H 3.225 0.000 . 578 55 55 ARG HD3 H 3.072 0.000 . 579 55 55 ARG C C 176.172 0.000 . 580 55 55 ARG CA C 58.714 0.090 . 581 55 55 ARG CB C 32.939 0.027 . 582 55 55 ARG CG C 30.224 0.000 . 583 55 55 ARG CD C 44.249 0.000 . 584 55 55 ARG N N 115.953 0.019 . 585 56 56 VAL H H 6.748 0.012 . 586 56 56 VAL HA H 4.319 0.008 . 587 56 56 VAL HB H 1.707 0.010 . 588 56 56 VAL HG1 H 0.814 0.002 . 589 56 56 VAL HG2 H 0.908 0.001 . 590 56 56 VAL C C 174.045 0.000 . 591 56 56 VAL CA C 61.699 0.069 . 592 56 56 VAL CB C 37.121 0.051 . 593 56 56 VAL CG1 C 23.174 0.002 . 594 56 56 VAL CG2 C 23.253 0.000 . 595 56 56 VAL N N 113.839 0.020 . 596 57 57 ASP H H 8.890 0.015 . 597 57 57 ASP HA H 4.769 0.011 . 598 57 57 ASP HB2 H 2.572 0.004 . 599 57 57 ASP HB3 H 2.952 0.011 . 600 57 57 ASP C C 173.528 0.000 . 601 57 57 ASP CA C 54.398 0.043 . 602 57 57 ASP CB C 43.914 0.035 . 603 57 57 ASP N N 122.909 0.026 . 604 58 58 GLN H H 7.453 0.009 . 605 58 58 GLN HA H 5.417 0.012 . 606 58 58 GLN HB2 H 2.078 0.003 . 607 58 58 GLN HB3 H 1.905 0.010 . 608 58 58 GLN HG3 H 2.150 0.000 . 609 58 58 GLN HE21 H 6.572 0.003 . 610 58 58 GLN HE22 H 7.277 0.003 . 611 58 58 GLN C C 174.095 0.000 . 612 58 58 GLN CA C 55.381 0.107 . 613 58 58 GLN CB C 31.919 0.050 . 614 58 58 GLN CG C 33.289 0.229 . 615 58 58 GLN CD C 180.331 0.000 . 616 58 58 GLN N N 115.611 0.051 . 617 58 58 GLN NE2 N 110.511 0.054 . 618 59 59 PHE H H 8.574 0.010 . 619 59 59 PHE HA H 4.806 0.013 . 620 59 59 PHE HB2 H 2.870 0.004 . 621 59 59 PHE HB3 H 3.091 0.003 . 622 59 59 PHE HD1 H 6.570 0.002 . 623 59 59 PHE HD2 H 6.570 0.002 . 624 59 59 PHE HE1 H 6.911 0.002 . 625 59 59 PHE HE2 H 6.911 0.002 . 626 59 59 PHE C C 171.744 0.000 . 627 59 59 PHE CA C 57.903 0.071 . 628 59 59 PHE CB C 41.904 0.086 . 629 59 59 PHE CD1 C 133.480 0.000 . 630 59 59 PHE CD2 C 133.480 0.000 . 631 59 59 PHE CE1 C 132.164 0.000 . 632 59 59 PHE CE2 C 132.164 0.000 . 633 59 59 PHE N N 116.414 0.041 . 634 60 60 GLN H H 8.471 0.009 . 635 60 60 GLN HA H 4.737 0.012 . 636 60 60 GLN HB2 H 1.606 0.007 . 637 60 60 GLN HB3 H 2.011 0.003 . 638 60 60 GLN HG3 H 2.140 0.000 . 639 60 60 GLN HE21 H 6.562 0.002 . 640 60 60 GLN HE22 H 7.551 0.004 . 641 60 60 GLN C C 176.335 0.000 . 642 60 60 GLN CA C 55.560 0.026 . 643 60 60 GLN CB C 33.087 0.013 . 644 60 60 GLN CG C 34.611 0.074 . 645 60 60 GLN CD C 180.400 0.000 . 646 60 60 GLN N N 118.542 0.018 . 647 60 60 GLN NE2 N 112.299 0.042 . 648 61 61 ILE H H 9.216 0.017 . 649 61 61 ILE HA H 4.004 0.018 . 650 61 61 ILE HB H 1.869 0.011 . 651 61 61 ILE HG12 H 1.532 0.000 . 652 61 61 ILE HG13 H 1.209 0.000 . 653 61 61 ILE HG2 H 0.967 0.009 . 654 61 61 ILE HD1 H 0.814 0.002 . 655 61 61 ILE C C 175.471 0.000 . 656 61 61 ILE CA C 64.857 0.100 . 657 61 61 ILE CB C 39.756 0.071 . 658 61 61 ILE CG1 C 28.111 0.000 . 659 61 61 ILE CG2 C 19.444 0.023 . 660 61 61 ILE CD1 C 14.726 0.004 . 661 61 61 ILE N N 121.603 0.063 . 662 62 62 ASN H H 7.575 0.018 . 663 62 62 ASN HA H 4.493 0.006 . 664 62 62 ASN HB2 H 2.864 0.000 . 665 62 62 ASN HB3 H 2.896 0.014 . 666 62 62 ASN HD21 H 6.779 0.004 . 667 62 62 ASN HD22 H 7.599 0.003 . 668 62 62 ASN C C 175.266 0.000 . 669 62 62 ASN CA C 54.182 0.094 . 670 62 62 ASN CB C 40.534 0.068 . 671 62 62 ASN CG C 176.394 0.000 . 672 62 62 ASN N N 114.061 0.158 . 673 62 62 ASN ND2 N 113.752 0.066 . 674 63 63 ALA H H 8.470 0.013 . 675 63 63 ALA HA H 3.987 0.008 . 676 63 63 ALA HB H 1.342 0.009 . 677 63 63 ALA C C 177.870 0.000 . 678 63 63 ALA CA C 55.559 0.060 . 679 63 63 ALA CB C 19.540 0.002 . 680 63 63 ALA N N 120.336 0.035 . 681 64 64 SER H H 8.023 0.008 . 682 64 64 SER HA H 4.477 0.011 . 683 64 64 SER HB3 H 3.816 0.010 . 684 64 64 SER C C 173.312 0.000 . 685 64 64 SER CA C 58.932 0.095 . 686 64 64 SER CB C 64.893 0.037 . 687 64 64 SER N N 111.179 0.016 . 688 65 65 ALA H H 7.625 0.012 . 689 65 65 ALA HA H 4.382 0.010 . 690 65 65 ALA HB H 1.464 0.009 . 691 65 65 ALA C C 176.396 0.000 . 692 65 65 ALA CA C 52.283 0.076 . 693 65 65 ALA CB C 22.333 0.107 . 694 65 65 ALA N N 125.799 0.015 . 695 66 66 ALA H H 7.998 0.012 . 696 66 66 ALA HA H 4.089 0.014 . 697 66 66 ALA HB H 1.038 0.009 . 698 66 66 ALA C C 176.740 0.000 . 699 66 66 ALA CA C 53.029 0.099 . 700 66 66 ALA CB C 20.248 0.072 . 701 66 66 ALA N N 120.932 0.044 . 702 67 67 GLN H H 8.012 0.008 . 703 67 67 GLN HA H 4.063 0.010 . 704 67 67 GLN HB2 H 1.629 0.002 . 705 67 67 GLN HB3 H 1.786 0.008 . 706 67 67 GLN HG3 H 1.959 0.000 . 707 67 67 GLN HE21 H 6.530 0.001 . 708 67 67 GLN HE22 H 7.129 0.007 . 709 67 67 GLN C C 173.521 0.000 . 710 67 67 GLN CA C 56.521 0.059 . 711 67 67 GLN CB C 30.895 0.044 . 712 67 67 GLN CG C 34.826 0.052 . 713 67 67 GLN CD C 179.215 0.000 . 714 67 67 GLN N N 120.242 0.023 . 715 67 67 GLN NE2 N 110.785 0.068 . 716 68 68 ILE H H 8.449 0.009 . 717 68 68 ILE HA H 4.238 0.012 . 718 68 68 ILE HB H 0.068 0.010 . 719 68 68 ILE HG12 H 0.748 0.007 . 720 68 68 ILE HG13 H 0.556 0.005 . 721 68 68 ILE HG2 H 0.200 0.011 . 722 68 68 ILE HD1 H 0.122 0.008 . 723 68 68 ILE C C 174.480 0.000 . 724 68 68 ILE CA C 60.202 0.017 . 725 68 68 ILE CB C 37.593 0.005 . 726 68 68 ILE CG1 C 29.685 0.014 . 727 68 68 ILE CG2 C 19.098 0.074 . 728 68 68 ILE CD1 C 13.581 0.026 . 729 68 68 ILE N N 127.033 0.035 . 730 69 69 ILE H H 8.420 0.008 . 731 69 69 ILE HA H 4.040 0.007 . 732 69 69 ILE HB H 1.232 0.011 . 733 69 69 ILE HG2 H 0.731 0.001 . 734 69 69 ILE HD1 H 0.341 0.010 . 735 69 69 ILE C C 174.319 0.000 . 736 69 69 ILE CA C 60.562 0.056 . 737 69 69 ILE CB C 39.195 0.077 . 738 69 69 ILE CG1 C 28.600 0.000 . 739 69 69 ILE CG2 C 19.000 0.040 . 740 69 69 ILE CD1 C 13.344 0.082 . 741 69 69 ILE N N 127.650 0.025 . 742 70 70 VAL H H 8.488 0.008 . 743 70 70 VAL HA H 4.927 0.014 . 744 70 70 VAL HB H 2.045 0.009 . 745 70 70 VAL HG1 H 0.927 0.001 . 746 70 70 VAL HG2 H 0.726 0.000 . 747 70 70 VAL C C 179.142 0.000 . 748 70 70 VAL CA C 62.143 0.042 . 749 70 70 VAL CB C 32.400 0.025 . 750 70 70 VAL CG1 C 23.582 0.004 . 751 70 70 VAL CG2 C 22.917 0.011 . 752 70 70 VAL N N 126.516 0.043 . 753 71 71 THR H H 9.037 0.010 . 754 71 71 THR HA H 4.179 0.011 . 755 71 71 THR HB H 4.327 0.009 . 756 71 71 THR HG2 H 1.212 0.010 . 757 71 71 THR C C 173.984 0.000 . 758 71 71 THR CA C 63.991 0.097 . 759 71 71 THR CB C 70.379 0.042 . 760 71 71 THR CG2 C 23.501 0.020 . 761 71 71 THR N N 118.368 0.014 . 762 72 72 ASP H H 7.881 0.013 . 763 72 72 ASP HA H 4.418 0.011 . 764 72 72 ASP HB2 H 2.588 0.000 . 765 72 72 ASP HB3 H 2.798 0.010 . 766 72 72 ASP C C 180.432 0.000 . 767 72 72 ASP CA C 55.638 0.021 . 768 72 72 ASP CB C 42.768 0.000 . 769 72 72 ASP N N 127.938 0.024 . stop_ save_