data_19879 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of a computational designed protein based on structure template 1cy5 ; _BMRB_accession_number 19879 _BMRB_flat_file_name bmr19879.str _Entry_type original _Submission_date 2014-03-28 _Accession_date 2014-03-28 _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 Xiong Peng . . 2 Wang Meng . . 3 Zhang Jiahai . . 4 Chen Quan . . 5 Liu Haiyan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 350 "13C chemical shifts" 214 "15N chemical shifts" 57 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-10-27 original author . stop_ _Original_release_date 2014-10-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Boost computational protein design with a comprehensive statistical energy function and an in vivo experimental approach' _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 Xiong Peng . . 2 Wang Meng . . 3 Zhou Xiaoqun . . 4 Zhang Tongchuan . . 5 Zhang Jiahai . . 6 Chen Quan . . 7 Liu Haiyan . . stop_ _Journal_abbreviation 'Nat. Struct. Biol.' _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 'a computational designed protein based on structure template 1cy5' _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 10745.617 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; MTPEQREFLPEILAEIIANL DPTKILEELLRRGLLTPAEL QEVLDLKTPEEQAKKLIDFI LKLSPADVQARINVLRAHGY QALADKLNKYLTLE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 PRO 4 GLU 5 GLN 6 ARG 7 GLU 8 PHE 9 LEU 10 PRO 11 GLU 12 ILE 13 LEU 14 ALA 15 GLU 16 ILE 17 ILE 18 ALA 19 ASN 20 LEU 21 ASP 22 PRO 23 THR 24 LYS 25 ILE 26 LEU 27 GLU 28 GLU 29 LEU 30 LEU 31 ARG 32 ARG 33 GLY 34 LEU 35 LEU 36 THR 37 PRO 38 ALA 39 GLU 40 LEU 41 GLN 42 GLU 43 VAL 44 LEU 45 ASP 46 LEU 47 LYS 48 THR 49 PRO 50 GLU 51 GLU 52 GLN 53 ALA 54 LYS 55 LYS 56 LEU 57 ILE 58 ASP 59 PHE 60 ILE 61 LEU 62 LYS 63 LEU 64 SER 65 PRO 66 ALA 67 ASP 68 VAL 69 GLN 70 ALA 71 ARG 72 ILE 73 ASN 74 VAL 75 LEU 76 ARG 77 ALA 78 HIS 79 GLY 80 TYR 81 GLN 82 ALA 83 LEU 84 ALA 85 ASP 86 LYS 87 LEU 88 ASN 89 LYS 90 TYR 91 LEU 92 THR 93 LEU 94 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-09 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 2MN4 "Nmr Solution Structure Of A Computational Designed Protein Based On Structure Template 1cy5" 100.00 106 100.00 100.00 3.03e-58 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 . . . . SYNTHETIC SYNTHETIC 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 . PET28 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 0.5 1 '[U-100% 13C; U-100% 15N]' 'phosphate buffer' 25 mM . . 'natural abundance' 'sodium chloride' 100 mM . . 'natural abundance' EDTA 2 mM . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 0.5 1 '[U-100% 13C; U-100% 15N]' 'phosphate buffer' 25 mM . . 'natural abundance' 'sodium chloride' 100 mM . . 'natural abundance' EDTA 2 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _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_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 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_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 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' 125 . 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 water C 13 protons ppm 4.773 internal indirect . . . 0.251449530 water H 1 protons ppm 4.773 internal direct . . . 1.0 water N 15 protons ppm 4.773 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 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 H H 8.289 0.002 1 2 1 1 MET HA H 4.601 0.004 1 3 1 1 MET HB2 H 2.009 0.021 2 4 1 1 MET HB3 H 2.009 0.021 2 5 1 1 MET HG2 H 2.646 0.001 2 6 1 1 MET HG3 H 2.476 0.006 2 7 1 1 MET CA C 55.216 0.090 1 8 1 1 MET CB C 34.352 0.012 1 9 1 1 MET CG C 31.226 0.008 1 10 1 1 MET N N 122.654 0.021 1 11 2 2 THR H H 8.950 0.003 1 12 2 2 THR HA H 4.607 0.007 1 13 2 2 THR HB H 4.734 0.010 1 14 2 2 THR HG2 H 1.249 0.008 1 15 2 2 THR CA C 59.469 0.044 1 16 2 2 THR CB C 67.629 0.053 1 17 2 2 THR CG2 C 21.672 0.057 1 18 2 2 THR N N 116.344 0.041 1 19 3 3 PRO HA H 4.175 0.003 1 20 3 3 PRO HB2 H 2.372 0.006 2 21 3 3 PRO HD2 H 3.893 0.003 2 22 3 3 PRO HD3 H 3.893 0.003 2 23 3 3 PRO CA C 65.183 0.042 1 24 3 3 PRO CB C 30.966 0.015 1 25 3 3 PRO CG C 27.570 0.000 1 26 4 4 GLU H H 8.943 0.002 1 27 4 4 GLU HA H 4.016 0.011 1 28 4 4 GLU HB2 H 2.018 0.009 2 29 4 4 GLU HB3 H 1.871 0.000 2 30 4 4 GLU HG2 H 2.449 0.006 2 31 4 4 GLU HG3 H 2.253 0.003 2 32 4 4 GLU CA C 59.826 0.000 1 33 4 4 GLU CB C 28.264 0.000 1 34 4 4 GLU CG C 36.738 0.073 1 35 4 4 GLU N N 116.437 0.025 1 36 5 5 GLN H H 7.708 0.002 1 37 5 5 GLN HA H 3.744 0.008 1 38 5 5 GLN HB2 H 2.006 0.003 2 39 5 5 GLN HB3 H 2.006 0.003 2 40 5 5 GLN HG2 H 2.114 0.000 2 41 5 5 GLN HG3 H 2.114 0.000 2 42 5 5 GLN CA C 59.099 0.000 1 43 5 5 GLN CB C 27.841 0.000 1 44 5 5 GLN CG C 35.181 0.000 1 45 5 5 GLN N N 120.183 0.050 1 46 6 6 ARG H H 8.391 0.001 1 47 6 6 ARG HA H 4.090 0.003 1 48 6 6 ARG HB2 H 1.810 0.003 2 49 6 6 ARG HB3 H 1.810 0.003 2 50 6 6 ARG HD2 H 3.188 0.017 2 51 6 6 ARG HD3 H 3.188 0.017 2 52 6 6 ARG CA C 58.959 0.046 1 53 6 6 ARG CB C 29.179 0.082 1 54 6 6 ARG CD C 42.701 0.032 1 55 6 6 ARG N N 119.108 0.044 1 56 7 7 GLU H H 8.000 0.005 1 57 7 7 GLU HA H 4.095 0.004 1 58 7 7 GLU HB2 H 2.080 0.009 2 59 7 7 GLU HB3 H 2.080 0.009 2 60 7 7 GLU HG2 H 2.370 0.002 2 61 7 7 GLU HG3 H 2.370 0.002 2 62 7 7 GLU CA C 57.354 0.095 1 63 7 7 GLU CB C 29.141 0.050 1 64 7 7 GLU CG C 35.611 0.000 1 65 7 7 GLU N N 116.726 0.025 1 66 8 8 PHE H H 7.706 0.002 1 67 8 8 PHE HA H 4.660 0.005 1 68 8 8 PHE HB2 H 3.326 0.007 2 69 8 8 PHE HB3 H 2.980 0.006 2 70 8 8 PHE HD1 H 7.266 0.005 3 71 8 8 PHE HD2 H 7.266 0.005 3 72 8 8 PHE CA C 58.055 0.047 1 73 8 8 PHE CB C 40.736 0.038 1 74 8 8 PHE N N 119.217 0.013 1 75 9 9 LEU H H 7.840 0.000 1 76 9 9 LEU HA H 3.992 0.011 1 77 9 9 LEU HB2 H 1.836 0.006 2 78 9 9 LEU HB3 H 1.836 0.006 2 79 9 9 LEU HD1 H 0.820 0.006 2 80 9 9 LEU HD2 H 0.820 0.006 2 81 9 9 LEU CA C 58.626 0.000 1 82 9 9 LEU CB C 39.294 0.024 1 83 9 9 LEU CD1 C 24.215 0.012 2 84 9 9 LEU CD2 C 23.789 0.042 2 85 9 9 LEU N N 119.532 0.024 1 86 10 10 PRO HA H 4.105 0.004 1 87 10 10 PRO HB2 H 2.333 0.001 2 88 10 10 PRO HD2 H 3.729 0.001 2 89 10 10 PRO HD3 H 3.497 0.007 2 90 10 10 PRO CA C 65.682 0.084 1 91 10 10 PRO CB C 30.489 0.059 1 92 10 10 PRO CG C 27.602 0.000 1 93 10 10 PRO CD C 49.984 0.029 1 94 11 11 GLU H H 8.019 0.004 1 95 11 11 GLU HA H 3.979 0.002 1 96 11 11 GLU HB2 H 2.211 0.000 2 97 11 11 GLU HB3 H 2.017 0.000 2 98 11 11 GLU CA C 58.338 0.077 1 99 11 11 GLU CB C 28.364 0.000 1 100 11 11 GLU CG C 35.682 0.000 1 101 11 11 GLU N N 116.603 0.034 1 102 12 12 ILE H H 7.398 0.002 1 103 12 12 ILE HA H 3.322 0.009 1 104 12 12 ILE HB H 1.890 0.008 1 105 12 12 ILE HG12 H 1.482 0.007 2 106 12 12 ILE HG13 H 1.482 0.007 2 107 12 12 ILE HG2 H 0.656 0.008 1 108 12 12 ILE HD1 H 0.819 0.003 1 109 12 12 ILE CA C 64.525 0.037 1 110 12 12 ILE CB C 37.118 0.128 1 111 12 12 ILE CG1 C 28.493 0.000 1 112 12 12 ILE CG2 C 17.315 0.058 1 113 12 12 ILE CD1 C 13.566 0.011 1 114 12 12 ILE N N 120.060 0.031 1 115 13 13 LEU H H 7.492 0.001 1 116 13 13 LEU HA H 3.701 0.011 1 117 13 13 LEU HB2 H 1.597 0.006 2 118 13 13 LEU HB3 H 1.464 0.007 2 119 13 13 LEU HD1 H 0.802 0.003 2 120 13 13 LEU HD2 H 0.702 0.003 2 121 13 13 LEU CA C 57.359 0.026 1 122 13 13 LEU CB C 40.532 0.071 1 123 13 13 LEU CD1 C 24.714 0.000 2 124 13 13 LEU CD2 C 23.288 0.130 2 125 13 13 LEU N N 117.822 0.037 1 126 14 14 ALA H H 8.038 0.001 1 127 14 14 ALA HA H 3.951 0.007 1 128 14 14 ALA HB H 1.382 0.007 1 129 14 14 ALA CA C 54.165 0.066 1 130 14 14 ALA CB C 17.236 0.009 1 131 14 14 ALA N N 118.447 0.018 1 132 15 15 GLU H H 7.085 0.002 1 133 15 15 GLU HA H 4.092 0.005 1 134 15 15 GLU HB2 H 2.066 0.005 2 135 15 15 GLU HB3 H 2.066 0.005 2 136 15 15 GLU CA C 57.492 0.012 1 137 15 15 GLU CB C 28.447 0.022 1 138 15 15 GLU CG C 34.548 0.000 1 139 15 15 GLU N N 117.320 0.014 1 140 16 16 ILE H H 7.331 0.002 1 141 16 16 ILE HA H 3.608 0.012 1 142 16 16 ILE HB H 1.837 0.006 1 143 16 16 ILE HG2 H 0.759 0.010 1 144 16 16 ILE HD1 H 0.744 0.009 1 145 16 16 ILE CA C 64.020 0.064 1 146 16 16 ILE CB C 37.722 0.139 1 147 16 16 ILE CG1 C 28.624 0.000 1 148 16 16 ILE CG2 C 17.104 0.012 1 149 16 16 ILE CD1 C 13.605 0.003 1 150 16 16 ILE N N 116.223 0.012 1 151 17 17 ILE H H 8.214 0.004 1 152 17 17 ILE HA H 3.648 0.010 1 153 17 17 ILE HB H 1.742 0.011 1 154 17 17 ILE HG12 H 1.540 0.004 2 155 17 17 ILE HG13 H 1.540 0.004 2 156 17 17 ILE HG2 H 0.824 0.006 1 157 17 17 ILE HD1 H 0.755 0.006 1 158 17 17 ILE CA C 63.279 0.063 1 159 17 17 ILE CB C 37.459 0.127 1 160 17 17 ILE CG2 C 16.726 0.018 1 161 17 17 ILE CD1 C 12.700 0.031 1 162 17 17 ILE N N 116.602 0.017 1 163 18 18 ALA H H 8.056 0.004 1 164 18 18 ALA HA H 4.180 0.008 1 165 18 18 ALA HB H 1.388 0.007 1 166 18 18 ALA CA C 53.736 0.041 1 167 18 18 ALA CB C 18.574 0.001 1 168 18 18 ALA N N 119.329 0.036 1 169 19 19 ASN H H 7.295 0.001 1 170 19 19 ASN HA H 5.022 0.008 1 171 19 19 ASN HB2 H 2.851 0.009 2 172 19 19 ASN HB3 H 2.851 0.009 2 173 19 19 ASN HD21 H 7.749 0.001 2 174 19 19 ASN HD22 H 6.976 0.003 2 175 19 19 ASN CA C 53.590 0.054 1 176 19 19 ASN CB C 41.094 0.044 1 177 19 19 ASN N N 110.910 0.030 1 178 19 19 ASN ND2 N 115.870 0.008 1 179 20 20 LEU H H 8.134 0.002 1 180 20 20 LEU HA H 4.723 0.008 1 181 20 20 LEU HB2 H 1.747 0.005 2 182 20 20 LEU HB3 H 1.476 0.004 2 183 20 20 LEU HD1 H 0.880 0.004 2 184 20 20 LEU HD2 H 0.794 0.008 2 185 20 20 LEU CA C 53.487 0.078 1 186 20 20 LEU CB C 43.809 0.021 1 187 20 20 LEU CD1 C 25.783 0.000 2 188 20 20 LEU CD2 C 22.373 0.012 2 189 20 20 LEU N N 119.881 0.024 1 190 21 21 ASP H H 8.081 0.003 1 191 21 21 ASP HA H 5.115 0.008 1 192 21 21 ASP HB2 H 2.917 0.005 2 193 21 21 ASP HB3 H 2.658 0.006 2 194 21 21 ASP CA C 49.573 0.042 1 195 21 21 ASP CB C 41.252 0.019 1 196 21 21 ASP N N 119.289 0.040 1 197 22 22 PRO HA H 3.936 0.006 1 198 22 22 PRO HB2 H 1.865 0.007 2 199 22 22 PRO HB3 H 1.865 0.007 2 200 22 22 PRO HG2 H 2.188 0.003 2 201 22 22 PRO HG3 H 2.188 0.003 2 202 22 22 PRO HD2 H 4.005 0.003 2 203 22 22 PRO HD3 H 4.005 0.003 2 204 22 22 PRO CA C 64.351 0.077 1 205 22 22 PRO CB C 31.527 0.000 1 206 22 22 PRO CG C 26.647 0.000 1 207 22 22 PRO CD C 50.321 0.000 1 208 23 23 THR H H 8.130 0.002 1 209 23 23 THR HA H 3.770 0.005 1 210 23 23 THR HB H 4.162 0.010 1 211 23 23 THR HG2 H 1.180 0.008 1 212 23 23 THR CA C 65.649 0.095 1 213 23 23 THR CB C 67.525 0.048 1 214 23 23 THR CG2 C 21.362 0.091 1 215 23 23 THR N N 109.956 0.034 1 216 24 24 LYS H H 7.410 0.002 1 217 24 24 LYS HA H 4.164 0.003 1 218 24 24 LYS HB2 H 2.014 0.007 2 219 24 24 LYS HB3 H 2.014 0.007 2 220 24 24 LYS HG2 H 1.568 0.008 2 221 24 24 LYS HG3 H 1.450 0.004 2 222 24 24 LYS HD2 H 1.742 0.004 2 223 24 24 LYS HD3 H 1.742 0.004 2 224 24 24 LYS HE2 H 3.015 0.011 2 225 24 24 LYS HE3 H 3.015 0.011 2 226 24 24 LYS CA C 57.783 0.056 1 227 24 24 LYS CB C 31.429 0.043 1 228 24 24 LYS CG C 24.474 0.030 1 229 24 24 LYS CD C 27.907 0.042 1 230 24 24 LYS CE C 41.496 0.000 1 231 24 24 LYS N N 121.423 0.022 1 232 25 25 ILE H H 7.255 0.002 1 233 25 25 ILE HA H 3.448 0.006 1 234 25 25 ILE HB H 1.651 0.008 1 235 25 25 ILE HG12 H 1.390 0.008 2 236 25 25 ILE HG13 H 1.390 0.008 2 237 25 25 ILE HG2 H 0.562 0.005 1 238 25 25 ILE HD1 H 0.432 0.008 1 239 25 25 ILE CA C 63.939 0.041 1 240 25 25 ILE CB C 37.148 0.139 1 241 25 25 ILE CG1 C 27.076 0.053 1 242 25 25 ILE CG2 C 16.880 0.010 1 243 25 25 ILE CD1 C 13.155 0.069 1 244 25 25 ILE N N 118.727 0.043 1 245 26 26 LEU H H 7.893 0.002 1 246 26 26 LEU HA H 3.733 0.004 1 247 26 26 LEU HB2 H 1.859 0.013 2 248 26 26 LEU HB3 H 1.395 0.006 2 249 26 26 LEU HD1 H 0.828 0.005 2 250 26 26 LEU HD2 H 0.828 0.005 2 251 26 26 LEU CA C 57.584 0.069 1 252 26 26 LEU CB C 40.870 0.040 1 253 26 26 LEU CG C 25.601 0.000 1 254 26 26 LEU CD1 C 25.692 0.010 2 255 26 26 LEU N N 117.967 0.041 1 256 27 27 GLU H H 7.851 0.003 1 257 27 27 GLU HA H 3.796 0.009 1 258 27 27 GLU HB2 H 2.034 0.000 2 259 27 27 GLU HB3 H 2.034 0.000 2 260 27 27 GLU CA C 58.982 0.018 1 261 27 27 GLU CB C 28.774 0.025 1 262 27 27 GLU CG C 35.911 0.000 1 263 27 27 GLU N N 117.202 0.043 1 264 28 28 GLU H H 7.597 0.003 1 265 28 28 GLU HA H 4.127 0.006 1 266 28 28 GLU HB2 H 1.999 0.008 2 267 28 28 GLU HB3 H 1.999 0.008 2 268 28 28 GLU CA C 57.217 0.000 1 269 28 28 GLU CB C 28.199 0.000 1 270 28 28 GLU N N 119.243 0.028 1 271 29 29 LEU HA H 3.875 0.009 1 272 29 29 LEU HB2 H 1.942 0.004 2 273 29 29 LEU HB3 H 1.116 0.007 2 274 29 29 LEU HD1 H 0.731 0.002 2 275 29 29 LEU HD2 H 0.731 0.002 2 276 29 29 LEU CA C 57.442 0.015 1 277 29 29 LEU CB C 40.811 0.082 1 278 29 29 LEU CG C 25.296 0.000 1 279 29 29 LEU CD1 C 21.779 0.000 2 280 29 29 LEU CD2 C 21.779 0.000 2 281 30 30 LEU H H 8.508 0.003 1 282 30 30 LEU HA H 4.115 0.007 1 283 30 30 LEU HB2 H 1.944 0.005 2 284 30 30 LEU HB3 H 1.452 0.000 2 285 30 30 LEU HD1 H 0.862 0.003 2 286 30 30 LEU HD2 H 0.760 0.009 2 287 30 30 LEU CA C 57.859 0.013 1 288 30 30 LEU CB C 41.266 0.081 1 289 30 30 LEU CG C 25.449 0.000 1 290 30 30 LEU CD1 C 23.616 0.006 2 291 30 30 LEU CD2 C 23.616 0.006 2 292 30 30 LEU N N 121.505 0.029 1 293 31 31 ARG H H 8.274 0.006 1 294 31 31 ARG HA H 4.049 0.016 1 295 31 31 ARG HB2 H 1.946 0.004 2 296 31 31 ARG HB3 H 1.946 0.004 2 297 31 31 ARG HG2 H 1.681 0.011 2 298 31 31 ARG HG3 H 1.681 0.011 2 299 31 31 ARG HD2 H 3.186 0.006 2 300 31 31 ARG HD3 H 3.186 0.006 2 301 31 31 ARG CA C 58.469 0.075 1 302 31 31 ARG CB C 29.373 0.002 1 303 31 31 ARG CG C 26.935 0.000 1 304 31 31 ARG CD C 42.730 0.000 1 305 31 31 ARG N N 120.484 0.041 1 306 32 32 ARG H H 7.291 0.003 1 307 32 32 ARG HA H 4.453 0.006 1 308 32 32 ARG HB2 H 2.190 0.006 2 309 32 32 ARG HB3 H 1.630 0.006 2 310 32 32 ARG HG2 H 1.807 0.000 2 311 32 32 ARG HG3 H 1.677 0.001 2 312 32 32 ARG HD2 H 3.138 0.000 2 313 32 32 ARG HD3 H 3.033 0.000 2 314 32 32 ARG CA C 53.662 0.009 1 315 32 32 ARG CB C 29.501 0.094 1 316 32 32 ARG CG C 26.349 0.000 1 317 32 32 ARG CD C 41.804 0.039 1 318 32 32 ARG N N 114.502 0.020 1 319 33 33 GLY H H 8.134 0.002 1 320 33 33 GLY HA2 H 4.053 0.016 2 321 33 33 GLY HA3 H 4.053 0.016 2 322 33 33 GLY CA C 45.591 0.017 1 323 33 33 GLY N N 108.310 0.021 1 324 34 34 LEU H H 8.121 0.001 1 325 34 34 LEU HA H 4.405 0.005 1 326 34 34 LEU HB2 H 1.515 0.006 2 327 34 34 LEU HB3 H 1.515 0.006 2 328 34 34 LEU HD1 H 0.811 0.000 2 329 34 34 LEU HD2 H 0.743 0.008 2 330 34 34 LEU CA C 53.328 0.047 1 331 34 34 LEU CB C 41.530 0.093 1 332 34 34 LEU CG C 26.204 0.000 1 333 34 34 LEU CD1 C 21.042 0.049 2 334 34 34 LEU CD2 C 21.042 0.049 2 335 34 34 LEU N N 117.715 0.015 1 336 35 35 LEU H H 7.219 0.002 1 337 35 35 LEU HA H 4.565 0.009 1 338 35 35 LEU HB2 H 1.268 0.006 2 339 35 35 LEU HB3 H 1.119 0.006 2 340 35 35 LEU HG H 1.659 0.011 1 341 35 35 LEU HD1 H 0.738 0.011 2 342 35 35 LEU HD2 H 0.738 0.011 2 343 35 35 LEU CA C 52.823 0.037 1 344 35 35 LEU CB C 46.726 0.030 1 345 35 35 LEU CD1 C 25.326 0.014 2 346 35 35 LEU CD2 C 26.249 0.045 2 347 35 35 LEU N N 119.920 0.018 1 348 36 36 THR H H 8.948 0.002 1 349 36 36 THR HA H 4.743 0.011 1 350 36 36 THR HB H 4.606 0.009 1 351 36 36 THR HG2 H 1.155 0.008 1 352 36 36 THR CA C 59.034 0.028 1 353 36 36 THR CB C 68.143 0.070 1 354 36 36 THR CG2 C 20.891 0.004 1 355 36 36 THR N N 115.405 0.031 1 356 37 37 PRO HA H 4.087 0.003 1 357 37 37 PRO HB2 H 2.385 0.006 2 358 37 37 PRO HB3 H 1.943 0.008 2 359 37 37 PRO HG2 H 2.197 0.001 2 360 37 37 PRO HG3 H 2.197 0.001 2 361 37 37 PRO HD2 H 3.896 0.001 2 362 37 37 PRO HD3 H 3.808 0.002 2 363 37 37 PRO CA C 65.107 0.029 1 364 37 37 PRO CB C 30.837 0.000 1 365 37 37 PRO CG C 27.302 0.057 1 366 37 37 PRO CD C 49.681 0.016 1 367 38 38 ALA H H 7.975 0.001 1 368 38 38 ALA HA H 4.100 0.004 1 369 38 38 ALA HB H 1.337 0.006 1 370 38 38 ALA CA C 54.287 0.061 1 371 38 38 ALA CB C 17.689 0.069 1 372 38 38 ALA N N 119.090 0.032 1 373 39 39 GLU H H 7.592 0.002 1 374 39 39 GLU HA H 3.785 0.006 1 375 39 39 GLU HB2 H 2.093 0.004 2 376 39 39 GLU HB3 H 1.213 0.000 2 377 39 39 GLU CA C 58.284 0.089 1 378 39 39 GLU CB C 29.256 0.012 1 379 39 39 GLU N N 120.475 0.042 1 380 40 40 LEU H H 7.878 0.009 1 381 40 40 LEU HA H 3.827 0.010 1 382 40 40 LEU HB2 H 1.974 0.012 2 383 40 40 LEU HB3 H 1.368 0.008 2 384 40 40 LEU HG H 1.529 0.009 1 385 40 40 LEU HD1 H 0.841 0.009 2 386 40 40 LEU HD2 H 0.841 0.009 2 387 40 40 LEU CA C 58.019 0.020 1 388 40 40 LEU CB C 40.944 0.065 1 389 40 40 LEU CD1 C 25.157 0.095 2 390 40 40 LEU CD2 C 25.157 0.095 2 391 40 40 LEU N N 118.126 0.032 1 392 41 41 GLN H H 7.957 0.005 1 393 41 41 GLN HA H 3.711 0.010 1 394 41 41 GLN HB2 H 2.084 0.009 2 395 41 41 GLN HB3 H 2.084 0.009 2 396 41 41 GLN HG2 H 2.398 0.005 2 397 41 41 GLN HG3 H 2.341 0.005 2 398 41 41 GLN HE21 H 7.790 0.001 2 399 41 41 GLN HE22 H 6.812 0.001 2 400 41 41 GLN CA C 57.560 0.064 1 401 41 41 GLN CB C 27.534 0.029 1 402 41 41 GLN CG C 32.790 0.000 1 403 41 41 GLN N N 116.956 0.024 1 404 41 41 GLN NE2 N 115.384 0.017 1 405 42 42 GLU H H 7.676 0.002 1 406 42 42 GLU HA H 4.035 0.009 1 407 42 42 GLU HB2 H 2.343 0.011 2 408 42 42 GLU HB3 H 2.203 0.008 2 409 42 42 GLU HG2 H 2.578 0.012 2 410 42 42 GLU HG3 H 2.578 0.012 2 411 42 42 GLU CA C 58.865 0.036 1 412 42 42 GLU CB C 29.099 0.044 1 413 42 42 GLU CG C 36.210 0.048 1 414 42 42 GLU N N 117.014 0.023 1 415 43 43 VAL H H 7.566 0.001 1 416 43 43 VAL HA H 3.668 0.009 1 417 43 43 VAL HB H 2.213 0.007 1 418 43 43 VAL HG1 H 1.009 0.011 2 419 43 43 VAL HG2 H 0.884 0.010 2 420 43 43 VAL CA C 65.594 0.027 1 421 43 43 VAL CB C 30.619 0.123 1 422 43 43 VAL CG1 C 22.380 0.062 2 423 43 43 VAL CG2 C 22.380 0.062 2 424 43 43 VAL N N 116.546 0.029 1 425 44 44 LEU H H 8.199 0.006 1 426 44 44 LEU HA H 3.945 0.007 1 427 44 44 LEU HB2 H 1.774 0.016 2 428 44 44 LEU HB3 H 1.439 0.010 2 429 44 44 LEU HD1 H 0.797 0.007 2 430 44 44 LEU HD2 H 0.742 0.004 2 431 44 44 LEU CA C 56.364 0.039 1 432 44 44 LEU CB C 40.548 0.100 1 433 44 44 LEU CG C 24.890 0.000 1 434 44 44 LEU CD1 C 21.553 0.001 2 435 44 44 LEU CD2 C 21.553 0.001 2 436 44 44 LEU N N 118.168 0.045 1 437 45 45 ASP H H 7.776 0.001 1 438 45 45 ASP HA H 4.478 0.009 1 439 45 45 ASP HB2 H 2.654 0.005 2 440 45 45 ASP HB3 H 2.654 0.005 2 441 45 45 ASP CA C 54.734 0.055 1 442 45 45 ASP CB C 40.556 0.036 1 443 45 45 ASP N N 116.834 0.045 1 444 46 46 LEU H H 7.548 0.003 1 445 46 46 LEU HA H 4.442 0.005 1 446 46 46 LEU HB2 H 2.069 0.011 2 447 46 46 LEU HB3 H 1.332 0.008 2 448 46 46 LEU HG H 2.039 0.006 1 449 46 46 LEU HD1 H 0.893 0.007 2 450 46 46 LEU HD2 H 0.847 0.008 2 451 46 46 LEU CA C 54.059 0.063 1 452 46 46 LEU CB C 41.147 0.073 1 453 46 46 LEU CG C 25.654 0.037 1 454 46 46 LEU CD1 C 21.927 0.069 2 455 46 46 LEU CD2 C 26.674 0.051 2 456 46 46 LEU N N 121.360 0.034 1 457 47 47 LYS H H 8.586 0.001 1 458 47 47 LYS HA H 4.177 0.006 1 459 47 47 LYS HB2 H 1.979 0.006 2 460 47 47 LYS HB3 H 1.979 0.006 2 461 47 47 LYS HG2 H 1.491 0.000 2 462 47 47 LYS HG3 H 1.491 0.000 2 463 47 47 LYS HD2 H 1.614 0.000 2 464 47 47 LYS HD3 H 1.614 0.000 2 465 47 47 LYS HE2 H 3.007 0.000 2 466 47 47 LYS HE3 H 3.007 0.000 2 467 47 47 LYS CA C 57.459 0.025 1 468 47 47 LYS CB C 32.785 0.028 1 469 47 47 LYS CG C 24.330 0.000 1 470 47 47 LYS CD C 27.665 0.000 1 471 47 47 LYS CE C 41.574 0.000 1 472 47 47 LYS N N 116.693 0.040 1 473 48 48 THR H H 7.459 0.003 1 474 48 48 THR HA H 5.013 0.006 1 475 48 48 THR HB H 4.597 0.007 1 476 48 48 THR HG2 H 1.246 0.011 1 477 48 48 THR CA C 57.421 0.053 1 478 48 48 THR CB C 69.457 0.043 1 479 48 48 THR CG2 C 21.118 0.152 1 480 48 48 THR N N 107.567 0.016 1 481 49 49 PRO HA H 4.336 0.006 1 482 49 49 PRO HB2 H 2.383 0.003 2 483 49 49 PRO HB3 H 1.914 0.006 2 484 49 49 PRO HG2 H 2.151 0.000 2 485 49 49 PRO HG3 H 2.151 0.000 2 486 49 49 PRO HD2 H 3.920 0.006 2 487 49 49 PRO HD3 H 3.920 0.006 2 488 49 49 PRO CA C 64.167 0.051 1 489 49 49 PRO CB C 31.248 0.101 1 490 49 49 PRO CG C 26.967 0.000 1 491 49 49 PRO CD C 50.345 0.000 1 492 50 50 GLU H H 9.036 0.002 1 493 50 50 GLU HA H 3.818 0.007 1 494 50 50 GLU HB2 H 2.091 0.000 2 495 50 50 GLU HB3 H 1.883 0.011 2 496 50 50 GLU HG2 H 2.318 0.002 2 497 50 50 GLU HG3 H 2.154 0.016 2 498 50 50 GLU CA C 60.106 0.034 1 499 50 50 GLU CB C 28.104 0.041 1 500 50 50 GLU CG C 36.181 0.055 1 501 50 50 GLU N N 117.217 0.032 1 502 51 51 GLU H H 7.561 0.001 1 503 51 51 GLU HA H 3.911 0.001 1 504 51 51 GLU HB2 H 2.140 0.012 2 505 51 51 GLU HB3 H 2.140 0.012 2 506 51 51 GLU HG2 H 2.253 0.003 2 507 51 51 GLU HG3 H 2.253 0.003 2 508 51 51 GLU CA C 58.607 0.000 1 509 51 51 GLU CB C 30.604 0.024 1 510 51 51 GLU CG C 36.748 0.000 1 511 51 51 GLU N N 117.482 0.036 1 512 52 52 GLN H H 8.125 0.003 1 513 52 52 GLN HA H 3.789 0.005 1 514 52 52 GLN HB2 H 2.250 0.013 2 515 52 52 GLN HB3 H 1.482 0.006 2 516 52 52 GLN HG2 H 2.603 0.007 2 517 52 52 GLN HG3 H 2.523 0.006 2 518 52 52 GLN HE21 H 6.890 0.002 2 519 52 52 GLN HE22 H 6.406 0.004 2 520 52 52 GLN CA C 58.970 0.033 1 521 52 52 GLN CB C 27.522 0.005 1 522 52 52 GLN CG C 32.929 0.000 1 523 52 52 GLN N N 118.967 0.032 1 524 52 52 GLN NE2 N 107.520 0.014 1 525 53 53 ALA H H 8.698 0.002 1 526 53 53 ALA HA H 3.747 0.012 1 527 53 53 ALA HB H 1.375 0.006 1 528 53 53 ALA CA C 54.759 0.011 1 529 53 53 ALA CB C 18.354 0.071 1 530 53 53 ALA N N 119.946 0.011 1 531 54 54 LYS H H 7.647 0.004 1 532 54 54 LYS HA H 3.692 0.018 1 533 54 54 LYS HB2 H 1.785 0.007 2 534 54 54 LYS HB3 H 1.785 0.007 2 535 54 54 LYS HG2 H 1.564 0.000 2 536 54 54 LYS HG3 H 1.321 0.006 2 537 54 54 LYS HD2 H 1.606 0.000 2 538 54 54 LYS HD3 H 1.567 0.000 2 539 54 54 LYS HE2 H 2.827 0.011 2 540 54 54 LYS HE3 H 2.827 0.011 2 541 54 54 LYS CA C 59.136 0.003 1 542 54 54 LYS CB C 31.793 0.036 1 543 54 54 LYS CG C 25.626 0.024 1 544 54 54 LYS CD C 28.699 0.116 1 545 54 54 LYS CE C 41.430 0.000 1 546 54 54 LYS N N 115.558 0.026 1 547 55 55 LYS H H 7.593 0.002 1 548 55 55 LYS HA H 3.852 0.003 1 549 55 55 LYS HB2 H 1.661 0.002 2 550 55 55 LYS HB3 H 1.597 0.005 2 551 55 55 LYS HG2 H 1.015 0.005 2 552 55 55 LYS HG3 H 1.015 0.005 2 553 55 55 LYS HD2 H 1.464 0.002 2 554 55 55 LYS HD3 H 1.464 0.002 2 555 55 55 LYS HE2 H 2.747 0.004 2 556 55 55 LYS HE3 H 2.613 0.004 2 557 55 55 LYS CA C 56.369 0.113 1 558 55 55 LYS CB C 30.101 0.033 1 559 55 55 LYS CD C 26.503 0.059 1 560 55 55 LYS CE C 40.841 0.066 1 561 55 55 LYS N N 119.514 0.036 1 562 56 56 LEU H H 8.035 0.003 1 563 56 56 LEU HA H 3.835 0.004 1 564 56 56 LEU HB2 H 1.878 0.008 2 565 56 56 LEU HB3 H 1.497 0.012 2 566 56 56 LEU HD1 H 0.822 0.003 2 567 56 56 LEU HD2 H 0.746 0.000 2 568 56 56 LEU CA C 57.881 0.104 1 569 56 56 LEU CB C 41.062 0.125 1 570 56 56 LEU CG C 26.431 0.000 1 571 56 56 LEU CD1 C 23.984 0.000 2 572 56 56 LEU CD2 C 23.984 0.000 2 573 56 56 LEU N N 118.162 0.058 1 574 57 57 ILE H H 7.769 0.004 1 575 57 57 ILE HA H 3.532 0.007 1 576 57 57 ILE HB H 1.954 0.006 1 577 57 57 ILE HG12 H 1.289 0.011 2 578 57 57 ILE HG13 H 1.230 0.002 2 579 57 57 ILE HG2 H 0.720 0.007 1 580 57 57 ILE HD1 H 0.552 0.008 1 581 57 57 ILE CA C 62.607 0.061 1 582 57 57 ILE CB C 35.192 0.110 1 583 57 57 ILE CG1 C 27.827 0.006 1 584 57 57 ILE CG2 C 17.615 0.027 1 585 57 57 ILE CD1 C 10.780 0.015 1 586 57 57 ILE N N 116.360 0.080 1 587 58 58 ASP H H 7.859 0.001 1 588 58 58 ASP HA H 4.236 0.007 1 589 58 58 ASP HB2 H 2.742 0.005 2 590 58 58 ASP HB3 H 2.513 0.010 2 591 58 58 ASP CA C 57.080 0.041 1 592 58 58 ASP CB C 39.997 0.035 1 593 58 58 ASP N N 121.683 0.022 1 594 59 59 PHE H H 7.968 0.004 1 595 59 59 PHE HA H 4.450 0.014 1 596 59 59 PHE HB2 H 3.248 0.023 2 597 59 59 PHE HB3 H 3.248 0.023 2 598 59 59 PHE HD1 H 6.998 0.006 3 599 59 59 PHE HD2 H 6.998 0.006 3 600 59 59 PHE HE1 H 7.301 0.006 3 601 59 59 PHE HE2 H 7.301 0.006 3 602 59 59 PHE CA C 57.353 0.020 1 603 59 59 PHE CB C 36.750 0.000 1 604 59 59 PHE N N 115.587 0.029 1 605 60 60 ILE H H 7.787 0.003 1 606 60 60 ILE HA H 3.784 0.009 1 607 60 60 ILE HB H 1.814 0.002 1 608 60 60 ILE HG2 H 0.807 0.001 1 609 60 60 ILE HD1 H 0.808 0.005 1 610 60 60 ILE CA C 63.825 0.019 1 611 60 60 ILE CB C 37.937 0.000 1 612 60 60 ILE CG1 C 27.837 0.000 1 613 60 60 ILE CG2 C 17.065 0.024 1 614 60 60 ILE CD1 C 11.532 0.000 1 615 60 60 ILE N N 117.997 0.034 1 616 61 61 LEU HA H 4.133 0.008 1 617 61 61 LEU CA C 55.461 0.065 1 618 61 61 LEU CB C 39.989 0.117 1 619 61 61 LEU CG C 24.342 0.000 1 620 61 61 LEU CD1 C 21.031 0.031 2 621 61 61 LEU CD2 C 24.531 0.012 2 stop_ save_