data_15232 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; proline-free mutant of SNase V8 ; _BMRB_accession_number 15232 _BMRB_flat_file_name bmr15232.str _Entry_type original _Submission_date 2007-05-02 _Accession_date 2007-05-02 _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 Shan Lu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 564 "13C chemical shifts" 371 "15N chemical shifts" 127 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-26 update BMRB 'update entity name' 2007-10-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Restricted backbone conformational and motional flexibilities of loops containing peptidyl-proline bonds dominate the enzyme activity of staphylococcal nuclease(,).' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17887731 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shan Lu . . 2 Tong Yufeng . . 3 Xie Tao . . 4 Wang Min . . 5 Wang Jinfeng . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 46 _Journal_issue 41 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11504 _Page_last 11513 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name v8pf _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label v8pf $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 v8pf _Molecular_mass 16678.268 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 149 _Mol_residue_sequence ; ATSTKKLHKEAATLIKAIDG DTVKLMYKGQAMTFRLLLVD TAETKHTKKGVEKYGAEASA FTKKMVENAKKIEVEFDKGQ RTDKYGRGLAYIYADGKMVN EALVRQGLAKVAYVYKGNNT HEQLLRKSEAQAKKEKLNIW SEDNADSGQ ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 THR 3 SER 4 THR 5 LYS 6 LYS 7 LEU 8 HIS 9 LYS 10 GLU 11 ALA 12 ALA 13 THR 14 LEU 15 ILE 16 LYS 17 ALA 18 ILE 19 ASP 20 GLY 21 ASP 22 THR 23 VAL 24 LYS 25 LEU 26 MET 27 TYR 28 LYS 29 GLY 30 GLN 31 ALA 32 MET 33 THR 34 PHE 35 ARG 36 LEU 37 LEU 38 LEU 39 VAL 40 ASP 41 THR 42 ALA 43 GLU 44 THR 45 LYS 46 HIS 47 THR 48 LYS 49 LYS 50 GLY 51 VAL 52 GLU 53 LYS 54 TYR 55 GLY 56 ALA 57 GLU 58 ALA 59 SER 60 ALA 61 PHE 62 THR 63 LYS 64 LYS 65 MET 66 VAL 67 GLU 68 ASN 69 ALA 70 LYS 71 LYS 72 ILE 73 GLU 74 VAL 75 GLU 76 PHE 77 ASP 78 LYS 79 GLY 80 GLN 81 ARG 82 THR 83 ASP 84 LYS 85 TYR 86 GLY 87 ARG 88 GLY 89 LEU 90 ALA 91 TYR 92 ILE 93 TYR 94 ALA 95 ASP 96 GLY 97 LYS 98 MET 99 VAL 100 ASN 101 GLU 102 ALA 103 LEU 104 VAL 105 ARG 106 GLN 107 GLY 108 LEU 109 ALA 110 LYS 111 VAL 112 ALA 113 TYR 114 VAL 115 TYR 116 LYS 117 GLY 118 ASN 119 ASN 120 THR 121 HIS 122 GLU 123 GLN 124 LEU 125 LEU 126 ARG 127 LYS 128 SER 129 GLU 130 ALA 131 GLN 132 ALA 133 LYS 134 LYS 135 GLU 136 LYS 137 LEU 138 ASN 139 ILE 140 TRP 141 SER 142 GLU 143 ASP 144 ASN 145 ALA 146 ASP 147 SER 148 GLY 149 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 2PQE "Solution Structure Of Proline-Free Mutant Of Staphylococcal Nuclease" 100.00 149 100.00 100.00 1.74e-101 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 'Staphylococcus aureus' 1280 Bacteria . Staphylococcus aureus 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 BL21DE3 PET3D stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM proteins, 100 mM KCl and 50 mM deuterated acetate buffer, pH 5.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-100% 13C; U-100% 15N]' KCL 100 mM . D2O 10 % . H2O 90 % 'natural abundance' acetate 59 mM . stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name FELIX _Version 98 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'data analysis' 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_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _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 '1 mM proteins, 100 mM KCl and 50 mM deuterated acetate buffer, pH 5.0' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 5.0 . pH pressure 1 . atm temperature 300 . 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 '3D HNCACB' '3D HNCO' '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 v8pf _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 3 3 SER H H 8.559 0.020 1 2 3 3 SER HA H 4.592 0.020 1 3 3 3 SER HB2 H 3.926 0.020 1 4 3 3 SER CA C 58.094 0.300 1 5 3 3 SER CB C 63.978 0.300 1 6 3 3 SER N N 119.090 0.200 1 7 4 4 THR H H 8.348 0.020 1 8 4 4 THR HA H 4.382 0.020 1 9 4 4 THR HB H 4.262 0.020 1 10 4 4 THR HG2 H 1.242 0.020 1 11 4 4 THR CA C 61.983 0.300 1 12 4 4 THR CB C 69.725 0.300 1 13 4 4 THR N N 116.912 0.200 1 14 5 5 LYS H H 8.372 0.020 1 15 5 5 LYS HA H 4.382 0.020 1 16 5 5 LYS HB3 H 1.798 0.020 1 17 5 5 LYS HG2 H 1.493 0.020 1 18 5 5 LYS CA C 56.343 0.300 1 19 5 5 LYS CB C 33.051 0.300 1 20 5 5 LYS CD C 29.006 0.300 1 21 5 5 LYS CG C 24.869 0.300 1 22 5 5 LYS N N 124.167 0.200 1 23 6 6 LYS H H 8.281 0.020 1 24 6 6 LYS HA H 4.381 0.020 1 25 6 6 LYS HB3 H 1.750 0.020 1 26 6 6 LYS HG2 H 1.496 0.020 1 27 6 6 LYS CA C 55.989 0.300 1 28 6 6 LYS CB C 33.546 0.300 1 29 6 6 LYS CD C 29.188 0.300 1 30 6 6 LYS CG C 24.728 0.300 1 31 6 6 LYS N N 122.691 0.200 1 32 7 7 LEU H H 8.435 0.020 1 33 7 7 LEU HA H 4.537 0.020 1 34 7 7 LEU HB2 H 1.765 0.020 1 35 7 7 LEU CA C 54.649 0.300 1 36 7 7 LEU CB C 41.299 0.300 1 37 7 7 LEU CD1 C 21.536 0.300 1 38 7 7 LEU CD2 C 24.708 0.300 1 39 7 7 LEU CG C 27.534 0.300 1 40 7 7 LEU N N 122.669 0.200 1 41 8 8 HIS H H 8.931 0.020 1 42 8 8 HIS HA H 4.994 0.020 1 43 8 8 HIS HB2 H 3.267 0.020 1 44 8 8 HIS CA C 54.855 0.300 1 45 8 8 HIS CB C 31.009 0.300 1 46 8 8 HIS N N 117.958 0.200 1 47 9 9 LYS H H 8.617 0.020 1 48 9 9 LYS HA H 4.756 0.020 1 49 9 9 LYS HB2 H 1.530 0.020 1 50 9 9 LYS HB3 H 1.436 0.020 1 51 9 9 LYS HG3 H 1.326 0.020 1 52 9 9 LYS CA C 56.131 0.300 1 53 9 9 LYS CB C 34.676 0.300 1 54 9 9 LYS CD C 29.171 0.300 1 55 9 9 LYS CE C 41.852 0.300 1 56 9 9 LYS N N 124.238 0.200 1 57 10 10 GLU H H 9.351 0.020 1 58 10 10 GLU HA H 4.786 0.020 1 59 10 10 GLU HB3 H 2.192 0.020 1 60 10 10 GLU HG2 H 2.406 0.020 1 61 10 10 GLU CA C 54.904 0.300 1 62 10 10 GLU CB C 34.351 0.300 1 63 10 10 GLU CG C 37.231 0.300 1 64 10 10 GLU N N 122.364 0.200 1 65 11 11 ALA H H 8.718 0.020 1 66 11 11 ALA HA H 4.652 0.020 1 67 11 11 ALA HB H 1.548 0.020 1 68 11 11 ALA CA C 53.200 0.300 1 69 11 11 ALA CB C 20.067 0.300 1 70 11 11 ALA N N 125.357 0.200 1 71 12 12 ALA H H 8.181 0.020 1 72 12 12 ALA HA H 5.043 0.020 1 73 12 12 ALA HB H 1.352 0.020 1 74 12 12 ALA CA C 51.478 0.300 1 75 12 12 ALA CB C 24.681 0.300 1 76 12 12 ALA N N 120.598 0.200 1 77 13 13 THR H H 8.204 0.020 1 78 13 13 THR HA H 4.703 0.020 1 79 13 13 THR HB H 4.113 0.020 1 80 13 13 THR HG2 H 1.289 0.020 1 81 13 13 THR CA C 60.598 0.300 1 82 13 13 THR CB C 71.532 0.300 1 83 13 13 THR CG2 C 22.032 0.300 1 84 13 13 THR N N 109.092 0.200 1 85 14 14 LEU H H 9.200 0.020 1 86 14 14 LEU HA H 4.130 0.020 1 87 14 14 LEU HB2 H 1.829 0.020 1 88 14 14 LEU HB3 H 1.152 0.020 1 89 14 14 LEU HD1 H 0.737 0.020 1 90 14 14 LEU HD2 H 0.904 0.020 1 91 14 14 LEU CA C 56.716 0.300 1 92 14 14 LEU CB C 42.945 0.300 1 93 14 14 LEU CD1 C 23.108 0.300 1 94 14 14 LEU CG C 26.970 0.300 1 95 14 14 LEU N N 125.088 0.200 1 96 15 15 ILE H H 8.509 0.020 1 97 15 15 ILE HA H 4.248 0.020 1 98 15 15 ILE HB H 1.340 0.020 1 99 15 15 ILE HG12 H 1.620 0.020 1 100 15 15 ILE HG13 H 1.032 0.020 1 101 15 15 ILE CA C 64.017 0.300 1 102 15 15 ILE CB C 38.868 0.300 1 103 15 15 ILE CD1 C 14.468 0.300 1 104 15 15 ILE CG1 C 27.643 0.300 1 105 15 15 ILE CG2 C 16.761 0.300 1 106 15 15 ILE N N 125.366 0.200 1 107 16 16 LYS H H 8.079 0.020 1 108 16 16 LYS HA H 4.433 0.020 1 109 16 16 LYS HB2 H 1.839 0.020 1 110 16 16 LYS HD3 H 1.698 0.020 1 111 16 16 LYS HG3 H 1.340 0.020 1 112 16 16 LYS CA C 56.514 0.300 1 113 16 16 LYS CB C 35.756 0.300 1 114 16 16 LYS CD C 29.189 0.300 1 115 16 16 LYS CE C 41.827 0.300 1 116 16 16 LYS CG C 24.179 0.300 1 117 16 16 LYS N N 114.676 0.200 1 118 17 17 ALA H H 9.549 0.020 1 119 17 17 ALA HA H 4.459 0.020 1 120 17 17 ALA HB H 1.432 0.020 1 121 17 17 ALA CA C 52.380 0.300 1 122 17 17 ALA CB C 18.366 0.300 1 123 17 17 ALA N N 129.818 0.200 1 124 18 18 ILE H H 8.109 0.020 1 125 18 18 ILE HA H 4.124 0.020 1 126 18 18 ILE HB H 1.599 0.020 1 127 18 18 ILE HG13 H 1.503 0.020 1 128 18 18 ILE HG2 H 0.862 0.020 1 129 18 18 ILE N N 123.863 0.200 1 130 20 20 GLY H H 8.750 0.020 1 131 20 20 GLY CA C 47.367 0.300 1 132 20 20 GLY N N 104.559 0.200 1 133 21 21 ASP H H 7.894 0.020 1 134 21 21 ASP HA H 4.918 0.020 1 135 21 21 ASP HB2 H 3.164 0.020 1 136 21 21 ASP HB3 H 2.356 0.020 1 137 21 21 ASP CA C 51.782 0.300 1 138 21 21 ASP CB C 40.724 0.300 1 139 21 21 ASP N N 111.113 0.200 1 140 22 22 THR H H 7.572 0.020 1 141 22 22 THR HA H 5.649 0.020 1 142 22 22 THR HB H 3.727 0.020 1 143 22 22 THR HG2 H 1.087 0.020 1 144 22 22 THR CA C 61.745 0.300 1 145 22 22 THR CB C 70.589 0.300 1 146 22 22 THR CG2 C 21.910 0.300 1 147 22 22 THR N N 115.545 0.200 1 148 23 23 VAL H H 9.057 0.020 1 149 23 23 VAL HA H 4.637 0.020 1 150 23 23 VAL HB H 1.903 0.020 1 151 23 23 VAL HG1 H 0.788 0.020 1 152 23 23 VAL HG2 H 0.859 0.020 1 153 23 23 VAL CA C 60.083 0.300 1 154 23 23 VAL CB C 36.252 0.300 1 155 23 23 VAL CG1 C 22.354 0.300 1 156 23 23 VAL CG2 C 20.166 0.300 1 157 23 23 VAL N N 119.700 0.200 1 158 24 24 LYS H H 9.452 0.020 1 159 24 24 LYS HA H 5.448 0.020 1 160 24 24 LYS HB2 H 1.997 0.020 1 161 24 24 LYS HB3 H 1.700 0.020 1 162 24 24 LYS HD3 H 1.622 0.020 1 163 24 24 LYS HG3 H 1.386 0.020 1 164 24 24 LYS CA C 55.898 0.300 1 165 24 24 LYS CB C 34.649 0.300 1 166 24 24 LYS CD C 29.643 0.300 1 167 24 24 LYS CE C 41.609 0.300 1 168 24 24 LYS N N 127.354 0.200 1 169 25 25 LEU H H 9.452 0.020 1 170 25 25 LEU HA H 5.227 0.020 1 171 25 25 LEU HB2 H 1.774 0.020 1 172 25 25 LEU HB3 H 1.392 0.020 1 173 25 25 LEU CA C 57.201 0.300 1 174 25 25 LEU CB C 42.517 0.300 1 175 25 25 LEU N N 127.148 0.200 1 176 26 26 MET H H 9.540 0.020 1 177 26 26 MET HA H 5.055 0.020 1 178 26 26 MET HB2 H 2.308 0.020 1 179 26 26 MET HB3 H 1.799 0.020 1 180 26 26 MET HG3 H 2.517 0.020 1 181 26 26 MET CA C 54.374 0.300 1 182 26 26 MET CB C 31.191 0.300 1 183 26 26 MET N N 122.084 0.200 1 184 27 27 TYR H H 9.295 0.020 1 185 27 27 TYR HA H 5.067 0.020 1 186 27 27 TYR HB2 H 3.115 0.020 1 187 27 27 TYR HB3 H 3.005 0.020 1 188 27 27 TYR HD2 H 7.378 0.020 1 189 27 27 TYR HE1 H 6.912 0.020 1 190 27 27 TYR CA C 56.689 0.300 1 191 27 27 TYR CB C 41.813 0.300 1 192 27 27 TYR N N 130.105 0.200 1 193 28 28 LYS H H 9.389 0.020 1 194 28 28 LYS HA H 3.623 0.020 1 195 28 28 LYS HB2 H 1.347 0.020 1 196 28 28 LYS HB3 H 1.746 0.020 1 197 28 28 LYS HD2 H 1.503 0.020 1 198 28 28 LYS HG2 H 0.531 0.020 1 199 28 28 LYS HG3 H 0.834 0.020 1 200 28 28 LYS CA C 57.206 0.300 1 201 28 28 LYS CB C 29.844 0.300 1 202 28 28 LYS CD C 24.918 0.300 1 203 28 28 LYS CE C 42.051 0.300 1 204 28 28 LYS CG C 20.718 0.300 1 205 28 28 LYS N N 127.433 0.200 1 206 29 29 GLY H H 8.495 0.020 1 207 29 29 GLY HA2 H 4.127 0.020 1 208 29 29 GLY HA3 H 3.611 0.020 1 209 29 29 GLY CA C 45.556 0.300 1 210 29 29 GLY N N 102.811 0.200 1 211 30 30 GLN H H 7.889 0.020 1 212 30 30 GLN HA H 4.682 0.020 1 213 30 30 GLN HB2 H 2.122 0.020 1 214 30 30 GLN HG3 H 2.371 0.020 1 215 30 30 GLN CA C 53.790 0.300 1 216 30 30 GLN CB C 32.321 0.300 1 217 30 30 GLN CG C 33.769 0.300 1 218 30 30 GLN N N 119.701 0.200 1 219 31 31 ALA H H 8.706 0.020 1 220 31 31 ALA HA H 4.752 0.020 1 221 31 31 ALA HB H 1.281 0.020 1 222 31 31 ALA CA C 52.216 0.300 1 223 31 31 ALA CB C 18.896 0.300 1 224 31 31 ALA N N 126.856 0.200 1 225 32 32 MET H H 9.499 0.020 1 226 32 32 MET HA H 4.705 0.020 1 227 32 32 MET HB2 H 2.051 0.020 1 228 32 32 MET HG3 H 2.435 0.020 1 229 32 32 MET CA C 55.503 0.300 1 230 32 32 MET CB C 37.240 0.300 1 231 32 32 MET CG C 32.045 0.300 1 232 32 32 MET N N 125.954 0.200 1 233 33 33 THR H H 9.003 0.020 1 234 33 33 THR HA H 4.561 0.020 1 235 33 33 THR HB H 3.960 0.020 1 236 33 33 THR HG2 H 1.016 0.020 1 237 33 33 THR CA C 63.888 0.300 1 238 33 33 THR CB C 68.590 0.300 1 239 33 33 THR CG2 C 22.761 0.300 1 240 33 33 THR N N 123.289 0.200 1 241 34 34 PHE H H 9.599 0.020 1 242 34 34 PHE HA H 5.077 0.020 1 243 34 34 PHE HD1 H 6.906 0.020 1 244 34 34 PHE HE1 H 6.926 0.020 1 245 34 34 PHE CA C 57.201 0.300 1 246 34 34 PHE CB C 42.517 0.300 1 247 34 34 PHE N N 125.938 0.200 1 248 35 35 ARG H H 9.542 0.020 1 249 35 35 ARG HA H 5.303 0.020 9 250 35 35 ARG HB2 H 1.799 0.020 1 251 35 35 ARG HB3 H 1.461 0.020 1 252 35 35 ARG HD3 H 4.294 0.020 1 253 35 35 ARG HG3 H 1.642 0.020 1 254 35 35 ARG CA C 52.432 0.300 1 255 35 35 ARG CB C 32.210 0.300 1 256 35 35 ARG CD C 43.443 0.300 1 257 35 35 ARG N N 122.090 0.200 1 258 36 36 LEU H H 8.350 0.020 1 259 36 36 LEU HA H 4.432 0.020 1 260 36 36 LEU HB3 H 1.595 0.020 1 261 36 36 LEU HD1 H 0.736 0.020 1 262 36 36 LEU HD2 H 0.800 0.020 1 263 36 36 LEU CA C 55.375 0.300 1 264 36 36 LEU CB C 41.776 0.300 1 265 36 36 LEU CD1 C 24.694 0.300 1 266 36 36 LEU CD2 C 26.332 0.300 1 267 36 36 LEU CG C 28.642 0.300 1 268 36 36 LEU N N 122.675 0.200 1 269 37 37 LEU H H 7.773 0.020 1 270 37 37 LEU HA H 3.980 0.020 1 271 37 37 LEU HB2 H 0.920 0.020 1 272 37 37 LEU HB3 H 0.757 0.020 1 273 37 37 LEU HD2 H 0.495 0.020 1 274 37 37 LEU HG H 1.041 0.020 1 275 37 37 LEU CA C 55.771 0.300 1 276 37 37 LEU CB C 44.665 0.300 1 277 37 37 LEU CD1 C 25.238 0.300 1 278 37 37 LEU CG C 25.238 0.300 1 279 37 37 LEU N N 125.071 0.200 1 280 38 38 LEU H H 8.545 0.020 1 281 38 38 LEU HA H 4.262 0.020 1 282 38 38 LEU HB2 H 2.256 0.020 1 283 38 38 LEU HB3 H 1.928 0.020 1 284 38 38 LEU HD1 H 1.091 0.020 1 285 38 38 LEU HG H 1.867 0.020 1 286 38 38 LEU CA C 56.856 0.300 1 287 38 38 LEU CB C 40.336 0.300 1 288 38 38 LEU CD1 C 24.027 0.300 1 289 38 38 LEU CG C 27.781 0.300 1 290 38 38 LEU N N 111.993 0.200 1 291 39 39 VAL H H 7.051 0.020 1 292 39 39 VAL HA H 5.160 0.020 1 293 39 39 VAL HB H 1.876 0.020 1 294 39 39 VAL HG1 H 0.842 0.020 1 295 39 39 VAL CA C 59.359 0.300 1 296 39 39 VAL CB C 35.184 0.300 1 297 39 39 VAL CG1 C 19.883 0.300 1 298 39 39 VAL CG2 C 22.766 0.300 1 299 39 39 VAL N N 109.564 0.200 1 300 40 40 ASP H H 8.851 0.020 1 301 40 40 ASP HA H 5.037 0.020 1 302 40 40 ASP HB2 H 2.359 0.020 1 303 40 40 ASP HB3 H 2.609 0.020 1 304 40 40 ASP CA C 53.372 0.300 1 305 40 40 ASP CB C 43.247 0.300 1 306 40 40 ASP N N 122.678 0.200 1 307 41 41 THR H H 8.481 0.020 1 308 41 41 THR HA H 4.325 0.020 1 309 41 41 THR HB H 4.432 0.020 1 310 41 41 THR HG2 H 1.089 0.020 1 311 41 41 THR CA C 61.170 0.300 1 312 41 41 THR CB C 69.085 0.300 1 313 41 41 THR CG2 C 21.465 0.300 1 314 41 41 THR N N 116.437 0.200 1 315 42 42 ALA H H 8.430 0.020 1 316 42 42 ALA HA H 4.284 0.020 1 317 42 42 ALA HB H 1.388 0.020 1 318 42 42 ALA CA C 52.869 0.300 1 319 42 42 ALA CB C 19.352 0.300 1 320 42 42 ALA N N 125.632 0.200 1 321 43 43 GLU H H 8.407 0.020 1 322 43 43 GLU HA H 4.285 0.020 1 323 43 43 GLU HB3 H 1.952 0.020 1 324 43 43 GLU HG3 H 2.289 0.020 1 325 43 43 GLU CA C 56.424 0.300 1 326 43 43 GLU CB C 30.349 0.300 1 327 43 43 GLU CG C 36.087 0.300 1 328 43 43 GLU N N 120.506 0.200 1 329 44 44 THR H H 8.223 0.020 1 330 44 44 THR HA H 4.283 0.020 1 331 44 44 THR HB H 4.180 0.020 1 332 44 44 THR HG2 H 1.125 0.020 1 333 44 44 THR CA C 62.126 0.300 1 334 44 44 THR CB C 69.668 0.300 1 335 44 44 THR CG2 C 21.636 0.300 1 336 44 44 THR N N 114.396 0.200 1 337 45 45 LYS H H 8.182 0.020 1 338 45 45 LYS HA H 4.339 0.020 1 339 45 45 LYS HB3 H 1.760 0.020 1 340 45 45 LYS HD3 H 1.353 0.020 1 341 45 45 LYS HG3 H 0.930 0.020 1 342 45 45 LYS CA C 56.130 0.300 1 343 45 45 LYS CB C 33.259 0.300 1 344 45 45 LYS CD C 28.940 0.300 1 345 45 45 LYS CE C 41.900 0.300 1 346 45 45 LYS CG C 24.658 0.300 1 347 45 45 LYS N N 122.099 0.200 1 348 46 46 HIS H H 8.645 0.020 1 349 46 46 HIS HA H 4.790 0.020 1 350 46 46 HIS HB2 H 3.200 0.020 1 351 46 46 HIS HB3 H 3.319 0.020 1 352 46 46 HIS CA C 55.499 0.300 1 353 46 46 HIS CB C 28.650 0.300 1 354 46 46 HIS N N 119.422 0.200 1 355 47 47 THR H H 8.170 0.020 1 356 47 47 THR HA H 4.477 0.020 1 357 47 47 THR HB H 4.348 0.020 1 358 47 47 THR HG2 H 1.191 0.020 1 359 47 47 THR CA C 61.443 0.300 1 360 47 47 THR CB C 70.343 0.300 1 361 47 47 THR CG2 C 21.606 0.300 1 362 47 47 THR N N 114.363 0.200 1 363 48 48 LYS H H 8.534 0.020 1 364 48 48 LYS HA H 4.282 0.020 1 365 48 48 LYS HB2 H 1.848 0.020 1 366 48 48 LYS HD3 H 1.712 0.020 1 367 48 48 LYS HE2 H 3.011 0.020 1 368 48 48 LYS HG2 H 1.452 0.020 1 369 48 48 LYS CA C 57.226 0.300 1 370 48 48 LYS CB C 32.832 0.300 1 371 48 48 LYS CD C 29.209 0.300 1 372 48 48 LYS CE C 41.905 0.300 1 373 48 48 LYS CG C 24.910 0.300 1 374 48 48 LYS N N 122.654 0.200 1 375 49 49 LYS H H 8.357 0.020 1 376 49 49 LYS HA H 4.283 0.020 1 377 49 49 LYS HB2 H 1.801 0.020 1 378 49 49 LYS HD2 H 1.446 0.020 1 379 49 49 LYS HE2 H 3.004 0.020 1 380 49 49 LYS HG3 H 1.091 0.020 1 381 49 49 LYS CA C 56.941 0.300 1 382 49 49 LYS CB C 32.694 0.300 1 383 49 49 LYS CD C 29.035 0.300 1 384 49 49 LYS CE C 42.113 0.300 1 385 49 49 LYS CG C 24.986 0.300 1 386 49 49 LYS N N 120.587 0.200 1 387 50 50 GLY H H 8.333 0.020 1 388 50 50 GLY HA2 H 4.085 0.020 1 389 50 50 GLY HA3 H 3.877 0.020 1 390 50 50 GLY CA C 45.556 0.300 1 391 50 50 GLY N N 109.923 0.200 1 392 51 51 VAL H H 7.933 0.020 1 393 51 51 VAL HA H 4.128 0.020 1 394 51 51 VAL HB H 2.102 0.020 1 395 51 51 VAL HG2 H 0.890 0.020 1 396 51 51 VAL CA C 62.595 0.300 1 397 51 51 VAL CB C 32.596 0.300 1 398 51 51 VAL CG1 C 20.822 0.300 1 399 51 51 VAL N N 119.102 0.200 1 400 52 52 GLU H H 8.688 0.020 1 401 52 52 GLU HA H 4.276 0.020 1 402 52 52 GLU HB3 H 1.999 0.020 1 403 52 52 GLU HG3 H 2.263 0.020 1 404 52 52 GLU CA C 56.685 0.300 1 405 52 52 GLU CB C 29.629 0.300 1 406 52 52 GLU CG C 36.031 0.300 1 407 52 52 GLU N N 124.490 0.200 1 408 53 53 LYS H H 8.306 0.020 1 409 53 53 LYS HA H 4.199 0.020 1 410 53 53 LYS HB2 H 1.925 0.020 1 411 53 53 LYS HB3 H 2.159 0.020 1 412 53 53 LYS HD3 H 1.595 0.020 1 413 53 53 LYS HG3 H 1.376 0.020 1 414 53 53 LYS CA C 57.723 0.300 1 415 53 53 LYS CB C 32.920 0.300 1 416 53 53 LYS CD C 29.027 0.300 1 417 53 53 LYS CE C 41.918 0.300 1 418 53 53 LYS CG C 24.130 0.300 1 419 53 53 LYS N N 122.387 0.200 1 420 54 54 TYR H H 8.186 0.020 1 421 54 54 TYR HA H 4.378 0.020 1 422 54 54 TYR HB2 H 3.116 0.020 1 423 54 54 TYR HB3 H 2.775 0.020 1 424 54 54 TYR HD1 H 7.006 0.020 1 425 54 54 TYR HE1 H 6.765 0.020 1 426 54 54 TYR CA C 60.997 0.300 1 427 54 54 TYR CB C 37.369 0.300 1 428 54 54 TYR N N 118.543 0.200 1 429 55 55 GLY H H 8.641 0.020 1 430 55 55 GLY HA2 H 4.037 0.020 1 431 55 55 GLY HA3 H 3.925 0.020 1 432 55 55 GLY CA C 47.670 0.300 1 433 55 55 GLY N N 111.088 0.200 1 434 56 56 ALA H H 8.186 0.020 1 435 56 56 ALA HA H 4.284 0.020 1 436 56 56 ALA HB H 1.496 0.020 1 437 56 56 ALA N N 125.653 0.200 1 438 57 57 GLU H H 8.271 0.020 1 439 57 57 GLU HA H 4.216 0.020 1 440 57 57 GLU HB2 H 2.210 0.020 1 441 57 57 GLU HG2 H 2.473 0.020 1 442 57 57 GLU CA C 59.335 0.300 1 443 57 57 GLU CB C 29.034 0.300 1 444 57 57 GLU CG C 35.504 0.300 1 445 57 57 GLU N N 120.330 0.200 1 446 58 58 ALA H H 8.936 0.020 1 447 58 58 ALA HA H 4.131 0.020 1 448 58 58 ALA HB H 1.703 0.020 1 449 58 58 ALA CA C 55.637 0.300 1 450 58 58 ALA CB C 18.122 0.300 1 451 58 58 ALA N N 123.853 0.200 1 452 59 59 SER H H 8.137 0.020 1 453 59 59 SER HA H 4.379 0.020 1 454 59 59 SER HB3 H 3.725 0.020 1 455 59 59 SER CA C 62.653 0.300 1 456 59 59 SER N N 112.563 0.200 1 457 60 60 ALA H H 7.957 0.020 1 458 60 60 ALA HA H 4.080 0.020 1 459 60 60 ALA HB H 1.532 0.020 1 460 60 60 ALA CA C 55.156 0.300 1 461 60 60 ALA CB C 18.162 0.300 1 462 60 60 ALA N N 122.970 0.200 1 463 61 61 PHE H H 8.343 0.020 1 464 61 61 PHE HA H 4.060 0.020 1 465 61 61 PHE HB2 H 3.330 0.020 1 466 61 61 PHE HB3 H 3.141 0.020 1 467 61 61 PHE HD1 H 7.166 0.020 1 468 61 61 PHE HE1 H 7.258 0.020 1 469 61 61 PHE CA C 61.725 0.300 1 470 61 61 PHE CB C 40.011 0.300 1 471 61 61 PHE N N 122.084 0.200 1 472 62 62 THR H H 8.926 0.020 1 473 62 62 THR HA H 3.573 0.020 1 474 62 62 THR HB H 4.127 0.020 1 475 62 62 THR CA C 67.702 0.300 1 476 62 62 THR CB C 68.337 0.300 1 477 62 62 THR CG2 C 21.982 0.300 1 478 62 62 THR N N 120.616 0.200 1 479 63 63 LYS HB2 H 1.797 0.020 1 480 63 63 LYS HD3 H 1.261 0.020 1 481 63 63 LYS HG3 H 1.089 0.020 1 482 63 63 LYS CA C 60.275 0.300 1 483 63 63 LYS CB C 33.218 0.300 1 484 63 63 LYS CD C 29.922 0.300 1 485 63 63 LYS CE C 41.802 0.300 1 486 63 63 LYS CG C 24.200 0.300 1 487 64 64 LYS H H 7.801 0.020 1 488 64 64 LYS HA H 3.967 0.020 1 489 64 64 LYS HB2 H 2.131 0.020 1 490 64 64 LYS HB3 H 1.749 0.020 1 491 64 64 LYS HD2 H 2.476 0.020 1 492 64 64 LYS HG3 H 1.393 0.020 1 493 64 64 LYS CA C 59.233 0.300 1 494 64 64 LYS CB C 32.084 0.300 1 495 64 64 LYS CD C 28.660 0.300 1 496 64 64 LYS CG C 24.623 0.300 1 497 64 64 LYS N N 117.331 0.200 1 498 65 65 MET H H 7.729 0.020 1 499 65 65 MET HA H 3.900 0.020 1 500 65 65 MET HB2 H 2.130 0.020 1 501 65 65 MET HB3 H 1.807 0.020 1 502 65 65 MET HG3 H 2.459 0.020 1 503 65 65 MET CA C 59.732 0.300 1 504 65 65 MET CB C 32.442 0.300 1 505 65 65 MET N N 116.220 0.200 1 506 66 66 VAL H H 8.292 0.020 1 507 66 66 VAL HA H 4.163 0.020 1 508 66 66 VAL HB H 2.189 0.020 1 509 66 66 VAL HG1 H 0.918 0.020 1 510 66 66 VAL HG2 H 1.175 0.020 1 511 66 66 VAL CA C 64.320 0.300 1 512 66 66 VAL CB C 31.293 0.300 1 513 66 66 VAL CG1 C 19.962 0.300 1 514 66 66 VAL CG2 C 21.698 0.300 1 515 66 66 VAL N N 108.125 0.200 1 516 67 67 GLU H H 8.708 0.020 1 517 67 67 GLU HA H 3.974 0.020 1 518 67 67 GLU HB2 H 2.065 0.020 1 519 67 67 GLU HB3 H 1.850 0.020 1 520 67 67 GLU HG2 H 2.561 0.020 1 521 67 67 GLU HG3 H 2.203 0.020 1 522 67 67 GLU CA C 59.244 0.300 1 523 67 67 GLU CB C 29.175 0.300 1 524 67 67 GLU CG C 37.695 0.300 1 525 67 67 GLU N N 121.073 0.200 1 526 68 68 ASN H H 7.380 0.020 1 527 68 68 ASN HA H 4.683 0.020 1 528 68 68 ASN HB3 H 2.811 0.020 1 529 68 68 ASN CA C 53.400 0.300 1 530 68 68 ASN CB C 38.981 0.300 1 531 68 68 ASN N N 113.480 0.200 1 532 69 69 ALA H H 6.715 0.020 1 533 69 69 ALA HA H 4.523 0.020 1 534 69 69 ALA HB H 1.341 0.020 1 535 69 69 ALA CA C 51.400 0.300 1 536 69 69 ALA CB C 19.430 0.300 1 537 69 69 ALA N N 121.210 0.200 1 538 70 70 LYS H H 10.153 0.020 1 539 70 70 LYS HA H 4.366 0.020 1 540 70 70 LYS HB2 H 2.062 0.020 1 541 70 70 LYS HB3 H 1.930 0.020 1 542 70 70 LYS CA C 57.795 0.300 1 543 70 70 LYS CB C 32.217 0.300 1 544 70 70 LYS CD C 28.919 0.300 1 545 70 70 LYS CG C 25.166 0.300 1 546 70 70 LYS N N 125.679 0.200 1 547 71 71 LYS H H 8.960 0.020 1 548 71 71 LYS HA H 4.678 0.020 1 549 71 71 LYS HB2 H 1.868 0.020 1 550 71 71 LYS HB3 H 1.692 0.020 1 551 71 71 LYS HD2 H 1.474 0.020 1 552 71 71 LYS HG3 H 1.240 0.020 1 553 71 71 LYS CA C 55.446 0.300 1 554 71 71 LYS CB C 35.494 0.300 1 555 71 71 LYS CD C 29.344 0.300 1 556 71 71 LYS CE C 41.624 0.300 1 557 71 71 LYS CG C 25.039 0.300 1 558 71 71 LYS N N 121.784 0.200 1 559 72 72 ILE H H 9.030 0.020 1 560 72 72 ILE HA H 5.275 0.020 1 561 72 72 ILE HB H 1.889 0.020 1 562 72 72 ILE HG12 H 1.470 0.020 1 563 72 72 ILE HG13 H 1.176 0.020 1 564 72 72 ILE HG2 H 0.665 0.020 1 565 72 72 ILE CA C 58.354 0.300 1 566 72 72 ILE CB C 38.091 0.300 1 567 72 72 ILE CD1 C 12.452 0.300 1 568 72 72 ILE CG1 C 28.106 0.300 1 569 72 72 ILE CG2 C 17.724 0.300 1 570 72 72 ILE N N 129.209 0.200 1 571 73 73 GLU H H 8.808 0.020 1 572 73 73 GLU HA H 5.247 0.020 1 573 73 73 GLU HB3 H 1.798 0.020 1 574 73 73 GLU HG3 H 1.970 0.020 1 575 73 73 GLU CA C 53.758 0.300 1 576 73 73 GLU CB C 36.308 0.300 1 577 73 73 GLU CG C 37.733 0.300 1 578 73 73 GLU N N 122.981 0.200 1 579 74 74 VAL H H 9.479 0.020 1 580 74 74 VAL HA H 4.686 0.020 1 581 74 74 VAL HB H 1.294 0.020 1 582 74 74 VAL HG1 H 0.261 0.020 1 583 74 74 VAL CA C 59.504 0.300 1 584 74 74 VAL CB C 34.556 0.300 1 585 74 74 VAL N N 117.328 0.200 1 586 75 75 GLU H H 8.889 0.020 1 587 75 75 GLU HA H 5.143 0.020 1 588 75 75 GLU HB3 H 1.849 0.020 1 589 75 75 GLU HG2 H 2.904 0.020 1 590 75 75 GLU HG3 H 2.255 0.020 1 591 75 75 GLU CA C 54.569 0.300 1 592 75 75 GLU CB C 35.887 0.300 1 593 75 75 GLU CG C 37.143 0.300 1 594 75 75 GLU N N 126.817 0.200 1 595 76 76 PHE H H 8.907 0.020 1 596 76 76 PHE HA H 4.745 0.020 1 597 76 76 PHE HB2 H 3.519 0.020 1 598 76 76 PHE HB3 H 2.911 0.020 1 599 76 76 PHE HD1 H 7.677 0.020 1 600 76 76 PHE HE1 H 7.236 0.020 1 601 76 76 PHE CA C 59.616 0.300 1 602 76 76 PHE CB C 39.957 0.300 1 603 76 76 PHE N N 126.561 0.200 1 604 77 77 ASP H H 9.461 0.020 1 605 77 77 ASP HA H 5.294 0.020 1 606 77 77 ASP HB2 H 3.875 0.020 1 607 77 77 ASP HB3 H 2.457 0.020 1 608 77 77 ASP CA C 51.596 0.300 1 609 77 77 ASP CB C 43.498 0.300 1 610 77 77 ASP N N 123.556 0.200 1 611 78 78 LYS H H 10.573 0.020 1 612 78 78 LYS HA H 4.380 0.020 1 613 78 78 LYS HB2 H 2.066 0.020 1 614 78 78 LYS HB3 H 1.951 0.020 1 615 78 78 LYS HD2 H 1.776 0.020 1 616 78 78 LYS CA C 57.183 0.300 1 617 78 78 LYS CB C 33.477 0.300 1 618 78 78 LYS CD C 29.482 0.300 1 619 78 78 LYS CG C 24.660 0.300 1 620 78 78 LYS N N 119.101 0.200 1 621 79 79 GLY H H 8.200 0.020 1 622 79 79 GLY HA2 H 4.360 0.020 1 623 79 79 GLY HA3 H 3.524 0.020 1 624 79 79 GLY CA C 44.699 0.300 1 625 79 79 GLY N N 112.008 0.200 1 626 81 81 ARG H H 8.750 0.020 1 627 81 81 ARG HA H 4.589 0.020 1 628 81 81 ARG HB2 H 1.769 0.020 1 629 81 81 ARG HB3 H 1.667 0.020 1 630 81 81 ARG HD3 H 2.910 0.020 1 631 81 81 ARG HG3 H 1.445 0.020 1 632 81 81 ARG CA C 58.393 0.300 1 633 81 81 ARG CB C 32.321 0.300 1 634 81 81 ARG CD C 43.513 0.300 1 635 81 81 ARG CG C 28.637 0.300 1 636 81 81 ARG N N 123.292 0.200 1 637 82 82 THR H H 7.305 0.020 1 638 82 82 THR HA H 5.555 0.020 1 639 82 82 THR HB H 3.879 0.020 1 640 82 82 THR HG2 H 0.946 0.020 1 641 82 82 THR CA C 58.061 0.300 1 642 82 82 THR CB C 72.611 0.300 1 643 82 82 THR N N 106.026 0.200 1 644 83 83 ASP H H 8.643 0.020 1 645 83 83 ASP HA H 4.586 0.020 1 646 83 83 ASP HB2 H 3.570 0.020 1 647 83 83 ASP HB3 H 2.561 0.020 1 648 83 83 ASP CA C 51.908 0.300 1 649 83 83 ASP CB C 41.732 0.300 1 650 83 83 ASP N N 120.898 0.200 1 651 84 84 LYS H H 8.333 0.020 1 652 84 84 LYS HA H 4.081 0.020 1 653 84 84 LYS HB2 H 1.545 0.020 1 654 84 84 LYS HB3 H 1.724 0.020 1 655 84 84 LYS HD3 H 1.087 0.020 1 656 84 84 LYS HG3 H 0.540 0.020 1 657 84 84 LYS CA C 58.250 0.300 1 658 84 84 LYS CB C 31.559 0.300 1 659 84 84 LYS CD C 29.146 0.300 1 660 84 84 LYS CE C 41.633 0.300 1 661 84 84 LYS CG C 23.736 0.300 1 662 84 84 LYS N N 116.919 0.200 1 663 85 85 TYR H H 7.995 0.020 1 664 85 85 TYR HA H 4.636 0.020 1 665 85 85 TYR HB2 H 3.406 0.020 1 666 85 85 TYR HB3 H 2.809 0.020 1 667 85 85 TYR HD1 H 7.095 0.020 1 668 85 85 TYR HE1 H 6.865 0.020 1 669 85 85 TYR CA C 57.090 0.300 1 670 85 85 TYR CB C 38.068 0.300 1 671 85 85 TYR N N 119.114 0.200 1 672 86 86 GLY H H 8.129 0.020 1 673 86 86 GLY HA2 H 4.231 0.020 1 674 86 86 GLY HA3 H 3.623 0.020 1 675 86 86 GLY CA C 45.452 0.300 1 676 86 86 GLY N N 108.423 0.200 1 677 87 87 ARG H H 8.560 0.020 1 678 87 87 ARG HA H 4.433 0.020 1 679 87 87 ARG HB2 H 1.965 0.020 1 680 87 87 ARG HB3 H 2.185 0.020 1 681 87 87 ARG HG3 H 2.403 0.020 1 682 87 87 ARG CA C 55.789 0.300 1 683 87 87 ARG CB C 29.794 0.300 1 684 87 87 ARG CD C 43.664 0.300 1 685 87 87 ARG CG C 27.810 0.300 1 686 87 87 ARG N N 121.795 0.200 1 687 88 88 GLY H H 8.729 0.020 1 688 88 88 GLY HA2 H 4.344 0.020 1 689 88 88 GLY HA3 H 2.763 0.020 1 690 88 88 GLY CA C 45.143 0.300 1 691 88 88 GLY N N 108.450 0.200 1 692 89 89 LEU H H 8.312 0.020 1 693 89 89 LEU HA H 5.045 0.020 1 694 89 89 LEU HB2 H 1.748 0.020 1 695 89 89 LEU HB3 H 0.964 0.020 1 696 89 89 LEU HD1 H 0.177 0.020 1 697 89 89 LEU HD2 H 0.686 0.020 1 698 89 89 LEU HG H 1.398 0.020 1 699 89 89 LEU CA C 52.873 0.300 1 700 89 89 LEU CB C 42.220 0.300 1 701 89 89 LEU CD1 C 22.912 0.300 1 702 89 89 LEU CG C 25.217 0.300 1 703 89 89 LEU N N 125.357 0.200 1 704 90 90 ALA H H 7.711 0.020 1 705 90 90 ALA HA H 4.835 0.020 1 706 90 90 ALA HB H 0.752 0.020 1 707 90 90 ALA CA C 50.693 0.300 1 708 90 90 ALA CB C 24.043 0.300 1 709 90 90 ALA N N 120.608 0.200 1 710 91 91 TYR H H 9.022 0.020 1 711 91 91 TYR HA H 4.599 0.020 1 712 91 91 TYR HB2 H 3.395 0.020 1 713 91 91 TYR HB3 H 2.815 0.020 1 714 91 91 TYR HD1 H 7.188 0.020 1 715 91 91 TYR HE1 H 6.606 0.020 1 716 91 91 TYR CA C 57.216 0.300 1 717 91 91 TYR CB C 37.731 0.300 1 718 91 91 TYR N N 122.672 0.200 1 719 92 92 ILE H H 8.007 0.020 1 720 92 92 ILE HA H 4.954 0.020 1 721 92 92 ILE HB H 1.495 0.020 1 722 92 92 ILE HG12 H 0.989 0.020 1 723 92 92 ILE HG13 H 1.171 0.020 1 724 92 92 ILE HG2 H 0.671 0.020 1 725 92 92 ILE CA C 58.580 0.300 1 726 92 92 ILE CB C 38.930 0.300 1 727 92 92 ILE CD1 C 12.398 0.300 1 728 92 92 ILE CG1 C 27.834 0.300 1 729 92 92 ILE CG2 C 16.745 0.300 1 730 92 92 ILE N N 122.682 0.200 1 731 94 94 ALA H H 9.306 0.020 1 732 94 94 ALA HA H 4.989 0.020 1 733 94 94 ALA HB H 1.138 0.020 1 734 94 94 ALA CA C 49.759 0.300 1 735 94 94 ALA CB C 20.999 0.300 1 736 94 94 ALA N N 125.954 0.200 1 737 95 95 ASP H H 9.772 0.020 1 738 95 95 ASP HA H 4.436 0.020 1 739 95 95 ASP HB2 H 2.913 0.020 1 740 95 95 ASP HB3 H 2.734 0.020 1 741 95 95 ASP CA C 56.419 0.300 1 742 95 95 ASP CB C 39.525 0.300 1 743 95 95 ASP N N 127.739 0.200 1 744 96 96 GLY H H 9.408 0.020 1 745 96 96 GLY HA2 H 4.232 0.020 1 746 96 96 GLY HA3 H 3.722 0.020 1 747 96 96 GLY CA C 45.303 0.300 1 748 96 96 GLY N N 103.109 0.200 1 749 97 97 LYS H H 7.887 0.020 1 750 97 97 LYS HA H 4.685 0.020 1 751 97 97 LYS HB2 H 1.867 0.020 1 752 97 97 LYS HB3 H 1.745 0.020 1 753 97 97 LYS HD3 H 2.052 0.020 1 754 97 97 LYS HE2 H 3.010 0.020 1 755 97 97 LYS HG2 H 1.468 0.020 1 756 97 97 LYS CA C 54.303 0.300 1 757 97 97 LYS CB C 33.188 0.300 1 758 97 97 LYS CD C 28.390 0.300 1 759 97 97 LYS CG C 24.589 0.300 1 760 97 97 LYS N N 121.488 0.200 1 761 98 98 MET H H 9.361 0.020 1 762 98 98 MET HA H 3.831 0.020 1 763 98 98 MET HB2 H 2.107 0.020 1 764 98 98 MET HB3 H 1.952 0.020 1 765 98 98 MET HE H 0.679 0.020 1 766 98 98 MET CA C 56.201 0.300 1 767 98 98 MET CB C 34.616 0.300 1 768 98 98 MET CG C 28.461 0.300 1 769 98 98 MET N N 127.130 0.200 1 770 101 101 GLU H H 6.152 0.020 1 771 101 101 GLU HA H 3.676 0.020 1 772 101 101 GLU HB2 H 2.251 0.020 1 773 101 101 GLU HG2 H 2.320 0.020 1 774 101 101 GLU HG3 H 2.130 0.020 1 775 101 101 GLU CA C 59.711 0.300 1 776 101 101 GLU CB C 30.415 0.300 1 777 101 101 GLU CG C 35.560 0.300 1 778 101 101 GLU N N 112.878 0.200 1 779 102 102 ALA H H 7.775 0.020 1 780 102 102 ALA HA H 4.081 0.020 1 781 102 102 ALA HB H 1.721 0.020 1 782 102 102 ALA CA C 55.369 0.300 1 783 102 102 ALA CB C 18.174 0.300 1 784 102 102 ALA N N 122.663 0.200 1 785 103 103 LEU H H 8.079 0.020 1 786 103 103 LEU HA H 3.318 0.020 1 787 103 103 LEU HB2 H 1.738 0.020 1 788 103 103 LEU HB3 H 1.138 0.020 1 789 103 103 LEU HD1 H 0.827 0.020 1 790 103 103 LEU HG H 1.561 0.020 1 791 103 103 LEU CA C 57.965 0.300 1 792 103 103 LEU CB C 44.916 0.300 1 793 103 103 LEU CG C 24.620 0.300 1 794 103 103 LEU N N 116.466 0.200 1 795 104 104 VAL H H 6.873 0.020 1 796 104 104 VAL HA H 3.893 0.020 1 797 104 104 VAL HB H 2.101 0.020 1 798 104 104 VAL HG2 H 1.035 0.020 1 799 104 104 VAL CA C 65.114 0.300 1 800 104 104 VAL CB C 32.119 0.300 1 801 104 104 VAL CG1 C 22.266 0.300 1 802 104 104 VAL CG2 C 23.653 0.300 1 803 104 104 VAL N N 117.025 0.200 1 804 105 105 ARG H H 9.219 0.020 1 805 105 105 ARG HA H 4.127 0.020 1 806 105 105 ARG HB2 H 2.051 0.020 1 807 105 105 ARG CA C 56.923 0.300 1 808 105 105 ARG CB C 28.364 0.300 1 809 105 105 ARG CG C 27.382 0.300 1 810 105 105 ARG N N 123.272 0.200 1 811 106 106 GLN H H 7.171 0.020 1 812 106 106 GLN HA H 4.333 0.020 1 813 106 106 GLN HB2 H 2.050 0.020 1 814 106 106 GLN HB3 H 1.494 0.020 1 815 106 106 GLN HG2 H 2.403 0.020 1 816 106 106 GLN CA C 53.885 0.300 1 817 106 106 GLN CB C 28.522 0.300 1 818 106 106 GLN CG C 33.745 0.300 1 819 106 106 GLN N N 112.010 0.200 1 820 107 107 GLY H H 8.176 0.020 1 821 107 107 GLY CA C 46.515 0.300 1 822 107 107 GLY N N 107.226 0.200 1 823 108 108 LEU H H 7.752 0.020 1 824 108 108 LEU HA H 4.372 0.020 1 825 108 108 LEU HB2 H 2.052 0.020 1 826 108 108 LEU HB3 H 1.343 0.020 1 827 108 108 LEU HD1 H 0.480 0.020 1 828 108 108 LEU HD2 H 0.836 0.020 1 829 108 108 LEU CA C 53.480 0.300 1 830 108 108 LEU CB C 43.440 0.300 1 831 108 108 LEU CD1 C 18.636 0.300 1 832 108 108 LEU CD2 C 24.659 0.300 1 833 108 108 LEU CG C 25.797 0.300 1 834 108 108 LEU N N 114.352 0.200 1 835 109 109 ALA H H 7.192 0.020 1 836 109 109 ALA HA H 4.398 0.020 1 837 109 109 ALA HB H 1.070 0.020 1 838 109 109 ALA CA C 50.348 0.300 1 839 109 109 ALA CB C 24.274 0.300 1 840 109 109 ALA N N 116.435 0.200 1 841 110 110 LYS H H 8.097 0.020 1 842 110 110 LYS HA H 5.091 0.020 1 843 110 110 LYS HB2 H 1.940 0.020 1 844 110 110 LYS HB3 H 1.844 0.020 1 845 110 110 LYS HD3 H 1.631 0.020 1 846 110 110 LYS HG3 H 1.238 0.020 1 847 110 110 LYS CA C 54.302 0.300 1 848 110 110 LYS CB C 35.367 0.300 1 849 110 110 LYS CD C 29.547 0.300 1 850 110 110 LYS N N 118.818 0.200 1 851 111 111 VAL H H 9.028 0.020 1 852 111 111 VAL HA H 4.628 0.020 1 853 111 111 VAL HB H 1.999 0.020 1 854 111 111 VAL HG2 H 0.969 0.020 1 855 111 111 VAL CA C 62.902 0.300 1 856 111 111 VAL CB C 31.350 0.300 1 857 111 111 VAL CG1 C 20.875 0.300 1 858 111 111 VAL CG2 C 24.819 0.300 1 859 111 111 VAL N N 122.090 0.200 1 860 114 114 VAL H H 7.843 0.020 1 861 114 114 VAL HA H 3.877 0.020 1 862 114 114 VAL HB H 1.702 0.020 1 863 114 114 VAL HG1 H 0.684 0.020 1 864 114 114 VAL N N 124.442 0.200 1 865 116 116 LYS H H 8.634 0.020 1 866 116 116 LYS HA H 3.928 0.020 1 867 116 116 LYS HB3 H 1.747 0.020 1 868 116 116 LYS HD3 H 1.577 0.020 1 869 116 116 LYS HG2 H 1.312 0.020 1 870 116 116 LYS HG3 H 1.231 0.020 1 871 116 116 LYS CA C 57.893 0.300 1 872 116 116 LYS CB C 32.035 0.300 1 873 116 116 LYS CD C 28.814 0.300 1 874 116 116 LYS CE C 41.837 0.300 1 875 116 116 LYS CG C 24.378 0.300 1 876 116 116 LYS N N 124.460 0.200 1 877 117 117 GLY H H 8.692 0.020 1 878 117 117 GLY HA2 H 4.228 0.020 1 879 117 117 GLY HA3 H 3.731 0.020 1 880 117 117 GLY CA C 45.379 0.300 1 881 117 117 GLY N N 111.371 0.200 1 882 118 118 ASN H H 8.092 0.020 1 883 118 118 ASN HA H 5.249 0.020 1 884 118 118 ASN HB2 H 3.040 0.020 1 885 118 118 ASN HB3 H 3.166 0.020 1 886 118 118 ASN CA C 51.293 0.300 1 887 118 118 ASN CB C 38.082 0.300 1 888 118 118 ASN N N 120.964 0.200 1 889 119 119 ASN H H 7.733 0.020 1 890 119 119 ASN HA H 4.924 0.020 1 891 119 119 ASN HB2 H 3.218 0.020 1 892 119 119 ASN HB3 H 2.285 0.020 1 893 119 119 ASN CA C 51.861 0.300 1 894 119 119 ASN CB C 39.100 0.300 1 895 119 119 ASN N N 116.635 0.200 1 896 122 122 GLU H H 7.545 0.020 1 897 122 122 GLU HA H 3.749 0.020 1 898 122 122 GLU HB2 H 1.909 0.020 1 899 122 122 GLU HB3 H 2.208 0.020 1 900 122 122 GLU HG3 H 2.129 0.020 1 901 122 122 GLU CA C 61.456 0.300 1 902 122 122 GLU CB C 30.047 0.300 1 903 122 122 GLU CG C 35.805 0.300 1 904 122 122 GLU N N 120.896 0.200 1 905 123 123 GLN H H 8.926 0.020 1 906 123 123 GLN HA H 3.980 0.020 1 907 123 123 GLN HB2 H 2.127 0.020 1 908 123 123 GLN CA C 59.684 0.300 1 909 123 123 GLN CB C 27.436 0.300 1 910 123 123 GLN CG C 34.019 0.300 1 911 123 123 GLN N N 117.946 0.200 1 912 124 124 LEU H H 7.964 0.020 1 913 124 124 LEU HA H 4.115 0.020 1 914 124 124 LEU HB2 H 1.799 0.020 1 915 124 124 LEU HD1 H 0.744 0.020 1 916 124 124 LEU HG H 1.500 0.020 1 917 124 124 LEU CA C 58.347 0.300 1 918 124 124 LEU CB C 42.103 0.300 1 919 124 124 LEU CD1 C 24.203 0.300 1 920 124 124 LEU N N 122.098 0.200 1 921 125 125 LEU H H 8.021 0.020 1 922 125 125 LEU HA H 4.040 0.020 1 923 125 125 LEU HB2 H 1.847 0.020 1 924 125 125 LEU HB3 H 1.642 0.020 1 925 125 125 LEU HD1 H 0.816 0.020 1 926 125 125 LEU HD2 H 0.938 0.020 1 927 125 125 LEU CA C 59.105 0.300 1 928 125 125 LEU CB C 40.994 0.300 1 929 125 125 LEU CD1 C 24.085 0.300 1 930 125 125 LEU CD2 C 25.692 0.300 1 931 125 125 LEU CG C 29.801 0.300 1 932 125 125 LEU N N 119.606 0.200 1 933 127 127 LYS H H 8.129 0.020 1 934 127 127 LYS HA H 4.179 0.020 1 935 127 127 LYS HB2 H 2.052 0.020 1 936 127 127 LYS HD2 H 1.698 0.020 1 937 127 127 LYS HG2 H 1.453 0.020 1 938 127 127 LYS CA C 59.930 0.300 1 939 127 127 LYS CB C 31.820 0.300 1 940 127 127 LYS CD C 29.094 0.300 1 941 127 127 LYS CE C 41.869 0.300 1 942 127 127 LYS CG C 25.181 0.300 1 943 127 127 LYS N N 122.693 0.200 1 944 128 128 SER H H 7.811 0.020 1 945 128 128 SER HA H 4.339 0.020 1 946 128 128 SER HB2 H 4.081 0.020 1 947 128 128 SER CA C 63.499 0.300 1 948 128 128 SER CB C 62.268 0.300 1 949 128 128 SER N N 118.234 0.200 1 950 131 131 GLN H H 7.562 0.020 1 951 131 131 GLN HA H 3.978 0.020 1 952 131 131 GLN HB2 H 2.209 0.020 1 953 131 131 GLN HB3 H 1.952 0.020 1 954 131 131 GLN HG2 H 2.410 0.020 1 955 131 131 GLN CA C 58.666 0.300 1 956 131 131 GLN CB C 28.122 0.300 1 957 131 131 GLN CG C 33.541 0.300 1 958 131 131 GLN N N 118.837 0.200 1 959 132 132 ALA H H 7.996 0.020 1 960 132 132 ALA HA H 3.978 0.020 1 961 132 132 ALA HB H 1.750 0.020 1 962 132 132 ALA CA C 55.704 0.300 1 963 132 132 ALA CB C 18.399 0.300 1 964 132 132 ALA N N 123.260 0.200 1 965 133 133 LYS H H 8.161 0.020 1 966 133 133 LYS HA H 3.422 0.020 1 967 133 133 LYS HB2 H 1.243 0.020 1 968 133 133 LYS HB3 H 0.658 0.020 1 969 133 133 LYS HD3 H 1.016 0.020 1 970 133 133 LYS HG2 H 0.245 0.020 1 971 133 133 LYS HG3 H 0.495 0.020 1 972 133 133 LYS CA C 59.456 0.300 1 973 133 133 LYS CB C 32.334 0.300 1 974 133 133 LYS CD C 29.487 0.300 1 975 133 133 LYS CE C 41.229 0.300 1 976 133 133 LYS CG C 24.280 0.300 1 977 133 133 LYS N N 117.616 0.200 1 978 134 134 LYS H H 7.871 0.020 1 979 134 134 LYS HA H 3.977 0.020 1 980 134 134 LYS HB2 H 1.951 0.020 1 981 134 134 LYS HD3 H 1.695 0.020 1 982 134 134 LYS HG2 H 1.494 0.020 1 983 134 134 LYS CA C 59.220 0.300 1 984 134 134 LYS CB C 32.245 0.300 1 985 134 134 LYS CD C 28.992 0.300 1 986 134 134 LYS CE C 41.941 0.300 1 987 134 134 LYS CG C 24.600 0.300 1 988 134 134 LYS N N 122.686 0.200 1 989 135 135 GLU H H 7.685 0.020 1 990 135 135 GLU HA H 4.034 0.020 1 991 135 135 GLU HB2 H 2.052 0.020 1 992 135 135 GLU HG2 H 2.543 0.020 1 993 135 135 GLU HG3 H 2.295 0.020 1 994 135 135 GLU CA C 56.594 0.300 1 995 135 135 GLU CB C 30.032 0.300 1 996 135 135 GLU CG C 36.892 0.300 1 997 135 135 GLU N N 116.471 0.200 1 998 136 136 LYS H H 7.876 0.020 1 999 136 136 LYS HA H 3.574 0.020 1 1000 136 136 LYS HB2 H 2.100 0.020 1 1001 136 136 LYS HB3 H 1.799 0.020 1 1002 136 136 LYS HD3 H 1.748 0.020 1 1003 136 136 LYS HG3 H 1.441 0.020 1 1004 136 136 LYS CA C 56.791 0.300 1 1005 136 136 LYS CB C 29.234 0.300 1 1006 136 136 LYS CG C 25.075 0.300 1 1007 136 136 LYS N N 117.040 0.200 1 1008 138 138 ASN H H 9.250 0.020 1 1009 138 138 ASN HA H 4.075 0.020 1 1010 138 138 ASN HB2 H 2.910 0.020 1 1011 138 138 ASN HB3 H 1.901 0.020 1 1012 138 138 ASN CA C 56.536 0.300 1 1013 138 138 ASN CB C 38.989 0.300 1 1014 138 138 ASN N N 119.703 0.200 1 1015 139 139 ILE H H 8.471 0.020 1 1016 139 139 ILE HA H 3.219 0.020 1 1017 139 139 ILE HB H 1.067 0.020 1 1018 139 139 ILE HG2 H 0.111 0.020 9 1019 139 139 ILE CA C 65.453 0.300 1 1020 139 139 ILE CB C 36.917 0.300 1 1021 139 139 ILE CD1 C 13.740 0.300 1 1022 139 139 ILE CG1 C 25.060 0.300 1 1023 139 139 ILE CG2 C 15.543 0.300 1 1024 139 139 ILE N N 124.460 0.200 1 1025 140 140 TRP H H 7.900 0.020 1 1026 140 140 TRP HA H 4.895 0.020 1 1027 140 140 TRP HB2 H 2.864 0.020 1 1028 140 140 TRP HB3 H 3.711 0.020 1 1029 140 140 TRP HD1 H 7.006 0.020 1 1030 140 140 TRP HE3 H 7.705 0.020 1 1031 140 140 TRP HH2 H 7.162 0.020 1 1032 140 140 TRP HZ2 H 7.543 0.020 1 1033 140 140 TRP HZ3 H 7.102 0.020 1 1034 140 140 TRP CA C 54.854 0.300 1 1035 140 140 TRP CB C 30.101 0.300 1 1036 140 140 TRP N N 120.320 0.200 1 1037 141 141 SER H H 7.982 0.020 1 1038 141 141 SER HA H 4.180 0.020 1 1039 141 141 SER CA C 59.716 0.300 1 1040 141 141 SER CB C 64.487 0.300 1 1041 141 141 SER N N 116.160 0.200 1 1042 142 142 GLU H H 8.205 0.020 1 1043 142 142 GLU HA H 4.432 0.020 1 1044 142 142 GLU HB3 H 1.949 0.020 1 1045 142 142 GLU HG2 H 2.392 0.020 1 1046 142 142 GLU HG3 H 2.161 0.020 1 1047 142 142 GLU CA C 56.279 0.300 1 1048 142 142 GLU CB C 30.392 0.300 1 1049 142 142 GLU CG C 36.023 0.300 1 1050 142 142 GLU N N 121.504 0.200 1 1051 144 144 ASN H H 8.425 0.020 1 1052 144 144 ASN HA H 4.768 0.020 1 1053 144 144 ASN HB2 H 2.810 0.020 1 1054 144 144 ASN CA C 53.183 0.300 1 1055 144 144 ASN CB C 39.172 0.300 1 1056 144 144 ASN N N 119.428 0.200 1 1057 146 146 ASP H H 8.385 0.020 1 1058 146 146 ASP HA H 4.689 0.020 1 1059 146 146 ASP HB3 H 2.713 0.020 1 1060 146 146 ASP CA C 54.336 0.300 1 1061 146 146 ASP CB C 41.167 0.300 1 1062 146 146 ASP N N 119.224 0.200 1 stop_ save_