data_11588 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Human Pin1 PPIase C113S mutant ; _BMRB_accession_number 11588 _BMRB_flat_file_name bmr11588.str _Entry_type original _Submission_date 2015-01-20 _Accession_date 2015-02-12 _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 Jing Wang . . 2 Tochio Naoya . . 3 Tate Shin-ichi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 697 "13C chemical shifts" 511 "15N chemical shifts" 126 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-01-04 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 11587 'Solution structure of human Pin1 PPIase mutant C113A' stop_ _Original_release_date 2016-01-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Allosteric Breakage of the Hydrogen Bond within the Dual-Histidine Motif in the Active Site of Human Pin1 PPIase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26226559 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Jing . . 2 Tochio Naoya . . 3 Kawasaki Ryosuke . . 4 Tamari Yu . . 5 Xu Ning . . 6 Uewaki Jun-ichi . . 7 Utsunomiya-Tate Naoko . . 8 Tate Shin-ichi . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 54 _Journal_issue 33 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5242 _Page_last 5253 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Human Pin1 PPIase C113S mutant' _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 13105.775 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 117 _Mol_residue_sequence ; GSHMEPARVRCSHLLVKHSQ SRRPSSWRQEKITRTKEEAL ELINGYIQKIKSGEEDFESL ASQFSDSSSAKARGDLGAFS RGQMQKPFEDASFALRTGEM SGPVFTDSGIHIILRTE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 HIS 4 4 MET 5 5 GLU 6 6 PRO 7 7 ALA 8 8 ARG 9 9 VAL 10 10 ARG 11 11 CYS 12 12 SER 13 13 HIS 14 14 LEU 15 15 LEU 16 16 VAL 17 17 LYS 18 18 HIS 19 19 SER 20 20 GLN 21 21 SER 22 22 ARG 23 23 ARG 24 24 PRO 25 25 SER 26 26 SER 27 27 TRP 28 28 ARG 29 29 GLN 30 30 GLU 31 31 LYS 32 32 ILE 33 33 THR 34 34 ARG 35 35 THR 36 36 LYS 37 37 GLU 38 38 GLU 39 39 ALA 40 40 LEU 41 41 GLU 42 42 LEU 43 43 ILE 44 44 ASN 45 45 GLY 46 46 TYR 47 47 ILE 48 48 GLN 49 49 LYS 50 50 ILE 51 51 LYS 52 52 SER 53 53 GLY 54 54 GLU 55 55 GLU 56 56 ASP 57 57 PHE 58 58 GLU 59 59 SER 60 60 LEU 61 61 ALA 62 62 SER 63 63 GLN 64 64 PHE 65 65 SER 66 66 ASP 67 67 SER 68 68 SER 69 69 SER 70 70 ALA 71 71 LYS 72 72 ALA 73 73 ARG 74 74 GLY 75 75 ASP 76 76 LEU 77 77 GLY 78 78 ALA 79 79 PHE 80 80 SER 81 81 ARG 82 82 GLY 83 83 GLN 84 84 MET 85 85 GLN 86 86 LYS 87 87 PRO 88 88 PHE 89 89 GLU 90 90 ASP 91 91 ALA 92 92 SER 93 93 PHE 94 94 ALA 95 95 LEU 96 96 ARG 97 97 THR 98 98 GLY 99 99 GLU 100 100 MET 101 101 SER 102 102 GLY 103 103 PRO 104 104 VAL 105 105 PHE 106 106 THR 107 107 ASP 108 108 SER 109 109 GLY 110 110 ILE 111 111 HIS 112 112 ILE 113 113 ILE 114 114 LEU 115 115 ARG 116 116 THR 117 117 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity Human 9606 Eukaryota Metazoa Homo sapiens 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 . pET28a 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 'sodium sulfate' 100 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' D2O 6 % [U-2H] H2O 94 % 'natural abundance' EDTA 5 mM 'natural abundance' DTT 1 mM 'natural abundance' NaN3 0.03 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_MAGRO _Saveframe_category software _Name MAGRO _Version . loop_ _Vendor _Address _Electronic_address 'Kobayashi N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-13C_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N 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 'ionic strength' 150 . mM pH 6.6 . pH pressure 1 . atm temperature 299 . 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 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 external direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 external 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 1H-13C NOESY' '3D 1H-15N NOESY' 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 3 3 HIS HA H 4.675 0.030 1 2 3 3 HIS HB2 H 3.129 0.030 2 3 3 3 HIS HB3 H 3.196 0.030 2 4 3 3 HIS HD2 H 7.131 0.030 1 5 3 3 HIS HE1 H 8.170 0.030 1 6 3 3 HIS C C 174.724 0.300 1 7 3 3 HIS CA C 56.071 0.300 1 8 3 3 HIS CB C 30.032 0.300 1 9 3 3 HIS CD2 C 119.966 0.300 1 10 3 3 HIS CE1 C 137.630 0.300 1 11 4 4 MET H H 8.366 0.030 1 12 4 4 MET HA H 4.462 0.030 1 13 4 4 MET HB2 H 1.933 0.030 2 14 4 4 MET HB3 H 2.029 0.030 2 15 4 4 MET HG2 H 2.459 0.030 2 16 4 4 MET HG3 H 2.527 0.030 2 17 4 4 MET HE H 2.087 0.030 1 18 4 4 MET C C 175.512 0.300 1 19 4 4 MET CA C 55.083 0.300 1 20 4 4 MET CB C 33.047 0.300 1 21 4 4 MET CG C 31.844 0.300 1 22 4 4 MET CE C 16.919 0.300 1 23 4 4 MET N N 122.474 0.300 1 24 5 5 GLU H H 8.410 0.030 1 25 5 5 GLU HA H 4.640 0.030 1 26 5 5 GLU HB2 H 2.039 0.030 1 27 5 5 GLU HB3 H 2.039 0.030 1 28 5 5 GLU HG2 H 2.393 0.030 1 29 5 5 GLU HG3 H 2.393 0.030 1 30 5 5 GLU C C 174.071 0.300 1 31 5 5 GLU CA C 54.425 0.300 1 32 5 5 GLU CB C 30.032 0.300 1 33 5 5 GLU CG C 36.000 0.300 1 34 5 5 GLU N N 124.355 0.300 1 35 6 6 PRO HA H 4.539 0.030 1 36 6 6 PRO HB2 H 2.017 0.030 2 37 6 6 PRO HB3 H 2.320 0.030 2 38 6 6 PRO HG2 H 1.961 0.030 1 39 6 6 PRO HG3 H 1.961 0.030 1 40 6 6 PRO HD2 H 3.847 0.030 1 41 6 6 PRO HD3 H 3.847 0.030 1 42 6 6 PRO C C 176.189 0.300 1 43 6 6 PRO CA C 62.569 0.300 1 44 6 6 PRO CB C 32.299 0.300 1 45 6 6 PRO CG C 27.556 0.300 1 46 6 6 PRO CD C 50.745 0.300 1 47 7 7 ALA H H 8.599 0.030 1 48 7 7 ALA HA H 4.239 0.030 1 49 7 7 ALA HB H 1.492 0.030 1 50 7 7 ALA C C 178.099 0.300 1 51 7 7 ALA CA C 53.811 0.300 1 52 7 7 ALA CB C 19.207 0.300 1 53 7 7 ALA N N 122.679 0.300 1 54 8 8 ARG H H 7.725 0.030 1 55 8 8 ARG HA H 5.008 0.030 1 56 8 8 ARG HB2 H 1.511 0.030 1 57 8 8 ARG HB3 H 1.511 0.030 1 58 8 8 ARG HG2 H 1.425 0.030 1 59 8 8 ARG HG3 H 1.425 0.030 1 60 8 8 ARG HD2 H 2.993 0.030 1 61 8 8 ARG HD3 H 2.993 0.030 1 62 8 8 ARG HE H 7.174 0.030 1 63 8 8 ARG C C 174.532 0.300 1 64 8 8 ARG CA C 54.509 0.300 1 65 8 8 ARG CB C 34.200 0.300 1 66 8 8 ARG CG C 26.682 0.300 1 67 8 8 ARG CD C 43.768 0.300 1 68 8 8 ARG N N 115.422 0.300 1 69 8 8 ARG NE N 84.145 0.300 1 70 9 9 VAL H H 7.875 0.030 1 71 9 9 VAL HA H 4.329 0.030 1 72 9 9 VAL HB H 1.358 0.030 1 73 9 9 VAL HG1 H 0.117 0.030 2 74 9 9 VAL HG2 H -0.625 0.030 2 75 9 9 VAL C C 172.166 0.300 1 76 9 9 VAL CA C 58.880 0.300 1 77 9 9 VAL CB C 35.185 0.300 1 78 9 9 VAL CG1 C 21.229 0.300 2 79 9 9 VAL CG2 C 17.900 0.300 2 80 9 9 VAL N N 113.749 0.300 1 81 10 10 ARG H H 8.228 0.030 1 82 10 10 ARG HA H 4.859 0.030 1 83 10 10 ARG HB2 H 1.280 0.030 2 84 10 10 ARG HB3 H 1.724 0.030 2 85 10 10 ARG HG2 H 1.406 0.030 2 86 10 10 ARG HG3 H 1.221 0.030 2 87 10 10 ARG HD2 H 2.889 0.030 2 88 10 10 ARG HD3 H 2.946 0.030 2 89 10 10 ARG HE H 7.586 0.030 1 90 10 10 ARG C C 175.858 0.300 1 91 10 10 ARG CA C 55.051 0.300 1 92 10 10 ARG CB C 34.280 0.300 1 93 10 10 ARG CG C 26.715 0.300 1 94 10 10 ARG CD C 44.204 0.300 1 95 10 10 ARG N N 120.850 0.300 1 96 10 10 ARG NE N 83.859 0.300 1 97 11 11 CYS H H 7.132 0.030 1 98 11 11 CYS HA H 5.778 0.030 1 99 11 11 CYS HB2 H 2.872 0.030 2 100 11 11 CYS HB3 H 3.123 0.030 2 101 11 11 CYS C C 173.099 0.300 1 102 11 11 CYS CA C 55.801 0.300 1 103 11 11 CYS CB C 33.722 0.300 1 104 11 11 CYS N N 117.538 0.300 1 105 12 12 SER H H 9.364 0.030 1 106 12 12 SER HA H 5.896 0.030 1 107 12 12 SER HB2 H 3.456 0.030 2 108 12 12 SER HB3 H 3.962 0.030 2 109 12 12 SER C C 173.165 0.300 1 110 12 12 SER CA C 56.280 0.300 1 111 12 12 SER CB C 66.057 0.300 1 112 12 12 SER N N 116.244 0.300 1 113 13 13 HIS H H 9.675 0.030 1 114 13 13 HIS HA H 6.324 0.030 1 115 13 13 HIS HB2 H 3.362 0.030 2 116 13 13 HIS HB3 H 3.588 0.030 2 117 13 13 HIS HD2 H 7.262 0.030 1 118 13 13 HIS HE1 H 7.859 0.030 1 119 13 13 HIS C C 171.832 0.300 1 120 13 13 HIS CA C 54.320 0.300 1 121 13 13 HIS CB C 36.824 0.300 1 122 13 13 HIS CD2 C 118.310 0.300 1 123 13 13 HIS CE1 C 136.755 0.300 1 124 13 13 HIS N N 119.400 0.300 1 125 14 14 LEU H H 8.949 0.030 1 126 14 14 LEU HA H 3.950 0.030 1 127 14 14 LEU HB2 H 1.041 0.030 2 128 14 14 LEU HB3 H 1.514 0.030 2 129 14 14 LEU HG H 1.205 0.030 1 130 14 14 LEU HD1 H 0.158 0.030 2 131 14 14 LEU HD2 H 0.589 0.030 2 132 14 14 LEU C C 173.411 0.300 1 133 14 14 LEU CA C 55.934 0.300 1 134 14 14 LEU CB C 45.459 0.300 1 135 14 14 LEU CG C 30.490 0.300 1 136 14 14 LEU CD1 C 26.551 0.300 2 137 14 14 LEU CD2 C 24.218 0.300 2 138 14 14 LEU N N 125.330 0.300 1 139 15 15 LEU H H 8.143 0.030 1 140 15 15 LEU HA H 4.807 0.030 1 141 15 15 LEU HB2 H 0.905 0.030 2 142 15 15 LEU HB3 H 1.402 0.030 2 143 15 15 LEU HG H 0.958 0.030 1 144 15 15 LEU HD1 H -0.272 0.030 2 145 15 15 LEU HD2 H 0.704 0.030 2 146 15 15 LEU C C 174.034 0.300 1 147 15 15 LEU CA C 52.758 0.300 1 148 15 15 LEU CB C 45.534 0.300 1 149 15 15 LEU CG C 27.348 0.300 1 150 15 15 LEU CD1 C 19.933 0.300 2 151 15 15 LEU CD2 C 27.238 0.300 2 152 15 15 LEU N N 127.308 0.300 1 153 16 16 VAL H H 9.600 0.030 1 154 16 16 VAL HA H 4.635 0.030 1 155 16 16 VAL HB H 1.845 0.030 1 156 16 16 VAL HG1 H 1.195 0.030 2 157 16 16 VAL HG2 H 0.974 0.030 2 158 16 16 VAL C C 176.279 0.300 1 159 16 16 VAL CA C 61.947 0.300 1 160 16 16 VAL CB C 33.353 0.300 1 161 16 16 VAL CG1 C 22.540 0.300 2 162 16 16 VAL CG2 C 21.648 0.300 2 163 16 16 VAL N N 128.344 0.300 1 164 17 17 LYS H H 9.098 0.030 1 165 17 17 LYS HA H 4.163 0.030 1 166 17 17 LYS HB2 H 1.657 0.030 1 167 17 17 LYS HB3 H 1.657 0.030 1 168 17 17 LYS HG2 H 1.306 0.030 1 169 17 17 LYS HG3 H 1.306 0.030 1 170 17 17 LYS HD2 H 1.490 0.030 2 171 17 17 LYS HD3 H 1.951 0.030 2 172 17 17 LYS HE2 H 3.083 0.030 1 173 17 17 LYS HE3 H 3.083 0.030 1 174 17 17 LYS C C 174.095 0.300 1 175 17 17 LYS CA C 56.867 0.300 1 176 17 17 LYS CB C 36.689 0.300 1 177 17 17 LYS CG C 27.768 0.300 1 178 17 17 LYS CD C 31.296 0.300 1 179 17 17 LYS CE C 42.862 0.300 1 180 17 17 LYS N N 125.556 0.300 1 181 18 18 HIS H H 8.288 0.030 1 182 18 18 HIS HA H 4.688 0.030 1 183 18 18 HIS HB2 H 3.152 0.030 2 184 18 18 HIS HB3 H 2.729 0.030 2 185 18 18 HIS HD2 H 6.509 0.030 1 186 18 18 HIS HE1 H 7.543 0.030 1 187 18 18 HIS C C 176.572 0.300 1 188 18 18 HIS CA C 54.771 0.300 1 189 18 18 HIS CB C 33.780 0.300 1 190 18 18 HIS CD2 C 116.203 0.300 1 191 18 18 HIS CE1 C 139.873 0.300 1 192 18 18 HIS N N 114.028 0.300 1 193 19 19 SER H H 9.507 0.030 1 194 19 19 SER HA H 4.113 0.030 1 195 19 19 SER HB2 H 4.146 0.030 2 196 19 19 SER HB3 H 3.697 0.030 2 197 19 19 SER C C 175.589 0.300 1 198 19 19 SER CA C 60.848 0.300 1 199 19 19 SER CB C 63.241 0.300 1 200 19 19 SER N N 113.851 0.300 1 201 20 20 GLN H H 9.160 0.030 1 202 20 20 GLN HA H 4.692 0.030 1 203 20 20 GLN HB2 H 2.643 0.030 2 204 20 20 GLN HB3 H 2.080 0.030 2 205 20 20 GLN HG2 H 2.468 0.030 1 206 20 20 GLN HG3 H 2.468 0.030 1 207 20 20 GLN HE21 H 6.949 0.030 2 208 20 20 GLN HE22 H 7.631 0.030 2 209 20 20 GLN C C 176.316 0.300 1 210 20 20 GLN CA C 55.190 0.300 1 211 20 20 GLN CB C 29.389 0.300 1 212 20 20 GLN CG C 35.063 0.300 1 213 20 20 GLN N N 120.397 0.300 1 214 20 20 GLN NE2 N 112.532 0.300 1 215 21 21 SER H H 7.861 0.030 1 216 21 21 SER HA H 3.843 0.030 1 217 21 21 SER HB2 H 3.589 0.030 1 218 21 21 SER HB3 H 3.589 0.030 1 219 21 21 SER C C 173.031 0.300 1 220 21 21 SER CA C 61.731 0.300 1 221 21 21 SER CB C 63.646 0.300 1 222 21 21 SER N N 121.277 0.300 1 223 22 22 ARG H H 8.283 0.030 1 224 22 22 ARG HA H 4.099 0.030 1 225 22 22 ARG HB2 H 1.914 0.030 1 226 22 22 ARG HB3 H 1.914 0.030 1 227 22 22 ARG HG2 H 1.676 0.030 1 228 22 22 ARG HG3 H 1.676 0.030 1 229 22 22 ARG HD2 H 3.083 0.030 2 230 22 22 ARG HD3 H 3.201 0.030 2 231 22 22 ARG HE H 7.835 0.030 1 232 22 22 ARG C C 176.617 0.300 1 233 22 22 ARG CA C 58.964 0.300 1 234 22 22 ARG CB C 29.529 0.300 1 235 22 22 ARG CG C 26.426 0.300 1 236 22 22 ARG CD C 43.623 0.300 1 237 22 22 ARG N N 121.897 0.300 1 238 22 22 ARG NE N 75.455 0.300 1 239 23 23 ARG H H 8.389 0.030 1 240 23 23 ARG HA H 4.797 0.030 1 241 23 23 ARG HB2 H 1.694 0.030 2 242 23 23 ARG HB3 H 1.942 0.030 2 243 23 23 ARG HG2 H 1.532 0.030 1 244 23 23 ARG HG3 H 1.532 0.030 1 245 23 23 ARG HD2 H 3.283 0.030 1 246 23 23 ARG HD3 H 3.283 0.030 1 247 23 23 ARG HE H 7.966 0.030 1 248 23 23 ARG C C 174.183 0.300 1 249 23 23 ARG CA C 52.922 0.300 1 250 23 23 ARG CB C 32.128 0.300 1 251 23 23 ARG CG C 27.500 0.300 1 252 23 23 ARG CD C 43.476 0.300 1 253 23 23 ARG N N 118.465 0.300 1 254 23 23 ARG NE N 85.007 0.300 1 255 24 24 PRO HA H 4.428 0.030 1 256 24 24 PRO HB2 H 2.595 0.030 2 257 24 24 PRO HB3 H 1.878 0.030 2 258 24 24 PRO HG2 H 2.019 0.030 2 259 24 24 PRO HG3 H 2.118 0.030 2 260 24 24 PRO HD2 H 3.496 0.030 2 261 24 24 PRO HD3 H 3.686 0.030 2 262 24 24 PRO C C 173.862 0.300 1 263 24 24 PRO CA C 62.702 0.300 1 264 24 24 PRO CB C 27.427 0.300 1 265 24 24 PRO CG C 27.051 0.300 1 266 24 24 PRO CD C 50.109 0.300 1 267 25 25 SER H H 9.153 0.030 1 268 25 25 SER HA H 4.444 0.030 1 269 25 25 SER HB2 H 3.515 0.030 2 270 25 25 SER HB3 H 3.745 0.030 2 271 25 25 SER C C 172.295 0.300 1 272 25 25 SER CA C 58.013 0.300 1 273 25 25 SER CB C 65.758 0.300 1 274 25 25 SER N N 121.375 0.300 1 275 26 26 SER H H 8.944 0.030 1 276 26 26 SER HA H 5.019 0.030 1 277 26 26 SER HB2 H 3.833 0.030 2 278 26 26 SER HB3 H 4.510 0.030 2 279 26 26 SER C C 174.585 0.300 1 280 26 26 SER CA C 56.936 0.300 1 281 26 26 SER CB C 69.157 0.300 1 282 26 26 SER N N 119.022 0.300 1 283 27 27 TRP H H 8.710 0.030 1 284 27 27 TRP HA H 4.364 0.030 1 285 27 27 TRP HB2 H 3.172 0.030 2 286 27 27 TRP HB3 H 3.564 0.030 2 287 27 27 TRP HD1 H 7.369 0.030 1 288 27 27 TRP HE1 H 10.051 0.030 1 289 27 27 TRP HE3 H 7.401 0.030 1 290 27 27 TRP HZ2 H 7.268 0.030 1 291 27 27 TRP HZ3 H 7.090 0.030 1 292 27 27 TRP HH2 H 7.172 0.030 1 293 27 27 TRP C C 176.310 0.300 1 294 27 27 TRP CA C 58.115 0.300 1 295 27 27 TRP CB C 27.105 0.300 1 296 27 27 TRP CD1 C 126.154 0.300 1 297 27 27 TRP CE3 C 120.473 0.300 1 298 27 27 TRP CZ2 C 115.769 0.300 1 299 27 27 TRP CZ3 C 122.065 0.300 1 300 27 27 TRP CH2 C 125.141 0.300 1 301 27 27 TRP N N 119.024 0.300 1 302 27 27 TRP NE1 N 132.623 0.300 1 303 28 28 ARG H H 6.986 0.030 1 304 28 28 ARG HA H 3.550 0.030 1 305 28 28 ARG HB2 H 0.647 0.030 2 306 28 28 ARG HB3 H 0.956 0.030 2 307 28 28 ARG HG2 H -0.574 0.030 2 308 28 28 ARG HG3 H 0.015 0.030 2 309 28 28 ARG HD2 H 2.430 0.030 2 310 28 28 ARG HD3 H 2.641 0.030 2 311 28 28 ARG HE H 6.453 0.030 1 312 28 28 ARG C C 176.464 0.300 1 313 28 28 ARG CA C 56.961 0.300 1 314 28 28 ARG CB C 30.032 0.300 1 315 28 28 ARG CG C 25.902 0.300 1 316 28 28 ARG CD C 42.524 0.300 1 317 28 28 ARG N N 117.735 0.300 1 318 28 28 ARG NE N 84.177 0.300 1 319 29 29 GLN H H 6.915 0.030 1 320 29 29 GLN HA H 4.249 0.030 1 321 29 29 GLN HB2 H 1.727 0.030 1 322 29 29 GLN HB3 H 1.727 0.030 1 323 29 29 GLN HG2 H 2.078 0.030 1 324 29 29 GLN HG3 H 2.078 0.030 1 325 29 29 GLN HE21 H 6.553 0.030 2 326 29 29 GLN HE22 H 7.421 0.030 2 327 29 29 GLN C C 173.199 0.300 1 328 29 29 GLN CA C 55.785 0.300 1 329 29 29 GLN CB C 32.380 0.300 1 330 29 29 GLN CG C 34.000 0.300 1 331 29 29 GLN N N 118.794 0.300 1 332 29 29 GLN NE2 N 111.122 0.300 1 333 30 30 GLU H H 8.678 0.030 1 334 30 30 GLU HA H 4.037 0.030 1 335 30 30 GLU HB2 H 1.971 0.030 2 336 30 30 GLU HB3 H 2.046 0.030 2 337 30 30 GLU HG2 H 2.250 0.030 1 338 30 30 GLU HG3 H 2.250 0.030 1 339 30 30 GLU C C 176.656 0.300 1 340 30 30 GLU CA C 59.614 0.300 1 341 30 30 GLU CB C 29.780 0.300 1 342 30 30 GLU CG C 36.800 0.300 1 343 31 31 LYS H H 8.038 0.030 1 344 31 31 LYS HA H 4.667 0.030 1 345 31 31 LYS HB2 H 1.663 0.030 1 346 31 31 LYS HB3 H 1.663 0.030 1 347 31 31 LYS HG2 H 1.204 0.030 2 348 31 31 LYS HG3 H 1.347 0.030 2 349 31 31 LYS HD2 H 1.676 0.030 1 350 31 31 LYS HD3 H 1.676 0.030 1 351 31 31 LYS HE2 H 2.965 0.030 1 352 31 31 LYS HE3 H 2.965 0.030 1 353 31 31 LYS C C 174.442 0.300 1 354 31 31 LYS CA C 55.106 0.300 1 355 31 31 LYS CB C 34.071 0.300 1 356 31 31 LYS CG C 24.748 0.300 1 357 31 31 LYS CD C 29.109 0.300 1 358 31 31 LYS CE C 42.191 0.300 1 359 31 31 LYS N N 117.925 0.300 1 360 32 32 ILE H H 7.831 0.030 1 361 32 32 ILE HA H 3.846 0.030 1 362 32 32 ILE HB H 1.241 0.030 1 363 32 32 ILE HG12 H 1.106 0.030 2 364 32 32 ILE HG13 H 1.219 0.030 2 365 32 32 ILE HG2 H 0.538 0.030 1 366 32 32 ILE HD1 H 0.658 0.030 1 367 32 32 ILE C C 175.605 0.300 1 368 32 32 ILE CA C 60.892 0.300 1 369 32 32 ILE CB C 37.432 0.300 1 370 32 32 ILE CG1 C 27.068 0.300 1 371 32 32 ILE CG2 C 16.474 0.300 1 372 32 32 ILE CD1 C 12.840 0.300 1 373 32 32 ILE N N 126.177 0.300 1 374 33 33 THR H H 8.172 0.030 1 375 33 33 THR HA H 4.351 0.030 1 376 33 33 THR HB H 4.428 0.030 1 377 33 33 THR HG2 H 1.058 0.030 1 378 33 33 THR C C 175.301 0.300 1 379 33 33 THR CA C 60.761 0.300 1 380 33 33 THR CB C 69.977 0.300 1 381 33 33 THR CG2 C 21.299 0.300 1 382 33 33 THR N N 116.435 0.300 1 383 34 34 ARG H H 7.575 0.030 1 384 34 34 ARG HA H 4.603 0.030 1 385 34 34 ARG HB2 H 2.014 0.030 2 386 34 34 ARG HB3 H 2.050 0.030 2 387 34 34 ARG HG2 H 1.503 0.030 2 388 34 34 ARG HG3 H 1.625 0.030 2 389 34 34 ARG HD2 H 3.731 0.030 2 390 34 34 ARG HD3 H 2.534 0.030 2 391 34 34 ARG HE H 7.548 0.030 1 392 34 34 ARG C C 174.580 0.300 1 393 34 34 ARG CA C 55.590 0.300 1 394 34 34 ARG CB C 30.870 0.300 1 395 34 34 ARG CG C 28.019 0.300 1 396 34 34 ARG CD C 43.653 0.300 1 397 34 34 ARG N N 123.806 0.300 1 398 34 34 ARG NE N 81.071 0.300 1 399 35 35 THR H H 9.001 0.030 1 400 35 35 THR HA H 4.600 0.030 1 401 35 35 THR HB H 4.889 0.030 1 402 35 35 THR HG2 H 1.418 0.030 1 403 35 35 THR C C 176.487 0.300 1 404 35 35 THR CA C 60.892 0.300 1 405 35 35 THR CB C 71.700 0.300 1 406 35 35 THR CG2 C 22.091 0.300 1 407 35 35 THR N N 113.458 0.300 1 408 36 36 LYS H H 8.845 0.030 1 409 36 36 LYS HA H 3.442 0.030 1 410 36 36 LYS HB2 H 1.380 0.030 2 411 36 36 LYS HB3 H 1.118 0.030 2 412 36 36 LYS HG2 H 0.791 0.030 2 413 36 36 LYS HG3 H 1.017 0.030 2 414 36 36 LYS HD2 H 1.488 0.030 1 415 36 36 LYS HD3 H 1.488 0.030 1 416 36 36 LYS HE2 H 2.797 0.030 1 417 36 36 LYS HE3 H 2.797 0.030 1 418 36 36 LYS C C 177.808 0.300 1 419 36 36 LYS CA C 60.492 0.300 1 420 36 36 LYS CB C 32.044 0.300 1 421 36 36 LYS CG C 24.526 0.300 1 422 36 36 LYS CD C 30.032 0.300 1 423 36 36 LYS CE C 41.738 0.300 1 424 36 36 LYS N N 122.412 0.300 1 425 37 37 GLU H H 8.537 0.030 1 426 37 37 GLU HA H 3.901 0.030 1 427 37 37 GLU HB2 H 1.914 0.030 2 428 37 37 GLU HB3 H 2.062 0.030 2 429 37 37 GLU HG2 H 2.225 0.030 2 430 37 37 GLU HG3 H 2.433 0.030 2 431 37 37 GLU C C 179.794 0.300 1 432 37 37 GLU CA C 60.641 0.300 1 433 37 37 GLU CB C 28.690 0.300 1 434 37 37 GLU CG C 37.411 0.300 1 435 37 37 GLU N N 118.293 0.300 1 436 38 38 GLU H H 7.937 0.030 1 437 38 38 GLU HA H 3.965 0.030 1 438 38 38 GLU HB2 H 2.422 0.030 2 439 38 38 GLU HB3 H 1.924 0.030 2 440 38 38 GLU HG2 H 2.266 0.030 2 441 38 38 GLU HG3 H 2.388 0.030 2 442 38 38 GLU C C 179.911 0.300 1 443 38 38 GLU CA C 58.980 0.300 1 444 38 38 GLU CB C 30.196 0.300 1 445 38 38 GLU CG C 37.663 0.300 1 446 38 38 GLU N N 121.716 0.300 1 447 39 39 ALA H H 8.665 0.030 1 448 39 39 ALA HA H 4.002 0.030 1 449 39 39 ALA HB H 1.433 0.030 1 450 39 39 ALA C C 178.024 0.300 1 451 39 39 ALA CA C 55.022 0.300 1 452 39 39 ALA CB C 18.812 0.300 1 453 39 39 ALA N N 122.144 0.300 1 454 40 40 LEU H H 8.214 0.030 1 455 40 40 LEU HA H 3.895 0.030 1 456 40 40 LEU HB2 H 2.023 0.030 2 457 40 40 LEU HB3 H 1.459 0.030 2 458 40 40 LEU HG H 1.678 0.030 1 459 40 40 LEU HD1 H 1.039 0.030 2 460 40 40 LEU HD2 H 1.089 0.030 2 461 40 40 LEU C C 177.851 0.300 1 462 40 40 LEU CA C 57.511 0.300 1 463 40 40 LEU CB C 41.479 0.300 1 464 40 40 LEU CG C 26.806 0.300 1 465 40 40 LEU CD1 C 23.071 0.300 2 466 40 40 LEU CD2 C 25.873 0.300 2 467 40 40 LEU N N 120.235 0.300 1 468 41 41 GLU H H 7.710 0.030 1 469 41 41 GLU HA H 4.044 0.030 1 470 41 41 GLU HB2 H 2.065 0.030 1 471 41 41 GLU HB3 H 2.065 0.030 1 472 41 41 GLU HG2 H 2.198 0.030 2 473 41 41 GLU HG3 H 2.324 0.030 2 474 41 41 GLU C C 180.337 0.300 1 475 41 41 GLU CA C 59.383 0.300 1 476 41 41 GLU CB C 29.361 0.300 1 477 41 41 GLU CG C 36.070 0.300 1 478 41 41 GLU N N 119.370 0.300 1 479 42 42 LEU H H 7.751 0.030 1 480 42 42 LEU HA H 3.648 0.030 1 481 42 42 LEU HB2 H 1.942 0.030 2 482 42 42 LEU HB3 H 1.020 0.030 2 483 42 42 LEU HG H 1.554 0.030 1 484 42 42 LEU HD1 H 0.822 0.030 2 485 42 42 LEU HD2 H 0.669 0.030 2 486 42 42 LEU C C 178.661 0.300 1 487 42 42 LEU CA C 57.622 0.300 1 488 42 42 LEU CB C 41.699 0.300 1 489 42 42 LEU CG C 26.999 0.300 1 490 42 42 LEU CD1 C 25.318 0.300 2 491 42 42 LEU CD2 C 22.800 0.300 2 492 42 42 LEU N N 121.246 0.300 1 493 43 43 ILE H H 8.094 0.030 1 494 43 43 ILE HA H 3.668 0.030 1 495 43 43 ILE HB H 2.314 0.030 1 496 43 43 ILE HG12 H 1.212 0.030 2 497 43 43 ILE HG13 H 1.537 0.030 2 498 43 43 ILE HG2 H 0.799 0.030 1 499 43 43 ILE HD1 H 0.735 0.030 1 500 43 43 ILE C C 177.459 0.300 1 501 43 43 ILE CA C 62.532 0.300 1 502 43 43 ILE CB C 35.399 0.300 1 503 43 43 ILE CG1 C 27.443 0.300 1 504 43 43 ILE CG2 C 16.574 0.300 1 505 43 43 ILE CD1 C 10.716 0.300 1 506 43 43 ILE N N 120.295 0.300 1 507 44 44 ASN H H 8.721 0.030 1 508 44 44 ASN HA H 4.533 0.030 1 509 44 44 ASN HB2 H 2.664 0.030 2 510 44 44 ASN HB3 H 2.791 0.030 2 511 44 44 ASN HD21 H 6.607 0.030 2 512 44 44 ASN HD22 H 7.291 0.030 2 513 44 44 ASN C C 179.113 0.300 1 514 44 44 ASN CA C 55.981 0.300 1 515 44 44 ASN CB C 37.663 0.300 1 516 44 44 ASN N N 119.027 0.300 1 517 44 44 ASN ND2 N 109.974 0.300 1 518 45 45 GLY H H 7.966 0.030 1 519 45 45 GLY HA2 H 3.855 0.030 1 520 45 45 GLY HA3 H 3.855 0.030 1 521 45 45 GLY C C 176.789 0.300 1 522 45 45 GLY CA C 47.014 0.300 1 523 45 45 GLY N N 110.136 0.300 1 524 46 46 TYR H H 8.098 0.030 1 525 46 46 TYR HA H 4.411 0.030 1 526 46 46 TYR HB2 H 3.148 0.030 2 527 46 46 TYR HB3 H 2.843 0.030 2 528 46 46 TYR HD1 H 6.637 0.030 1 529 46 46 TYR HD2 H 6.637 0.030 1 530 46 46 TYR HE1 H 6.180 0.030 1 531 46 46 TYR HE2 H 6.180 0.030 1 532 46 46 TYR C C 178.169 0.300 1 533 46 46 TYR CA C 58.783 0.300 1 534 46 46 TYR CB C 35.986 0.300 1 535 46 46 TYR CD1 C 131.328 0.300 1 536 46 46 TYR CD2 C 131.328 0.300 1 537 46 46 TYR CE1 C 117.216 0.300 1 538 46 46 TYR CE2 C 117.216 0.300 1 539 46 46 TYR N N 123.073 0.300 1 540 47 47 ILE H H 8.655 0.030 1 541 47 47 ILE HA H 3.519 0.030 1 542 47 47 ILE HB H 2.074 0.030 1 543 47 47 ILE HG12 H 1.020 0.030 2 544 47 47 ILE HG13 H 2.110 0.030 2 545 47 47 ILE HG2 H 0.989 0.030 1 546 47 47 ILE HD1 H 0.995 0.030 1 547 47 47 ILE C C 177.918 0.300 1 548 47 47 ILE CA C 67.128 0.300 1 549 47 47 ILE CB C 38.291 0.300 1 550 47 47 ILE CG1 C 30.772 0.300 1 551 47 47 ILE CG2 C 17.347 0.300 1 552 47 47 ILE CD1 C 14.145 0.300 1 553 47 47 ILE N N 118.975 0.300 1 554 48 48 GLN H H 7.776 0.030 1 555 48 48 GLN HA H 4.042 0.030 1 556 48 48 GLN HB2 H 2.260 0.030 1 557 48 48 GLN HB3 H 2.260 0.030 1 558 48 48 GLN HG2 H 2.510 0.030 1 559 48 48 GLN HG3 H 2.510 0.030 1 560 48 48 GLN HE21 H 6.908 0.030 2 561 48 48 GLN HE22 H 7.471 0.030 2 562 48 48 GLN C C 179.271 0.300 1 563 48 48 GLN CA C 58.964 0.300 1 564 48 48 GLN CB C 28.127 0.300 1 565 48 48 GLN CG C 33.589 0.300 1 566 48 48 GLN N N 117.443 0.300 1 567 48 48 GLN NE2 N 112.115 0.300 1 568 49 49 LYS H H 8.059 0.030 1 569 49 49 LYS HA H 4.105 0.030 1 570 49 49 LYS HB2 H 2.117 0.030 2 571 49 49 LYS HB3 H 1.659 0.030 2 572 49 49 LYS HG2 H 1.566 0.030 2 573 49 49 LYS HG3 H 1.735 0.030 2 574 49 49 LYS HD2 H 1.583 0.030 2 575 49 49 LYS HD3 H 1.726 0.030 2 576 49 49 LYS HE2 H 2.973 0.030 1 577 49 49 LYS HE3 H 2.973 0.030 1 578 49 49 LYS C C 178.334 0.300 1 579 49 49 LYS CA C 59.467 0.300 1 580 49 49 LYS CB C 33.590 0.300 1 581 49 49 LYS CG C 25.881 0.300 1 582 49 49 LYS CD C 30.032 0.300 1 583 49 49 LYS CE C 42.108 0.300 1 584 49 49 LYS N N 120.159 0.300 1 585 50 50 ILE H H 8.164 0.030 1 586 50 50 ILE HA H 4.307 0.030 1 587 50 50 ILE HB H 1.823 0.030 1 588 50 50 ILE HG12 H 1.812 0.030 2 589 50 50 ILE HG13 H 0.652 0.030 2 590 50 50 ILE HG2 H 1.136 0.030 1 591 50 50 ILE HD1 H 0.808 0.030 1 592 50 50 ILE C C 181.240 0.300 1 593 50 50 ILE CA C 63.901 0.300 1 594 50 50 ILE CB C 38.921 0.300 1 595 50 50 ILE CG1 C 29.527 0.300 1 596 50 50 ILE CG2 C 18.284 0.300 1 597 50 50 ILE CD1 C 14.868 0.300 1 598 50 50 ILE N N 119.965 0.300 1 599 51 51 LYS H H 9.045 0.030 1 600 51 51 LYS HA H 4.111 0.030 1 601 51 51 LYS HB2 H 1.915 0.030 2 602 51 51 LYS HB3 H 1.945 0.030 2 603 51 51 LYS HG2 H 1.505 0.030 2 604 51 51 LYS HG3 H 1.714 0.030 2 605 51 51 LYS HD2 H 1.680 0.030 1 606 51 51 LYS HD3 H 1.680 0.030 1 607 51 51 LYS HE2 H 2.964 0.030 1 608 51 51 LYS HE3 H 2.964 0.030 1 609 51 51 LYS C C 179.008 0.300 1 610 51 51 LYS CA C 59.726 0.300 1 611 51 51 LYS CB C 32.548 0.300 1 612 51 51 LYS CG C 26.069 0.300 1 613 51 51 LYS CD C 29.295 0.300 1 614 51 51 LYS CE C 42.024 0.300 1 615 51 51 LYS N N 121.147 0.300 1 616 52 52 SER H H 8.146 0.030 1 617 52 52 SER HA H 4.431 0.030 1 618 52 52 SER HB2 H 4.076 0.030 2 619 52 52 SER HB3 H 4.134 0.030 2 620 52 52 SER C C 175.693 0.300 1 621 52 52 SER CA C 59.305 0.300 1 622 52 52 SER CB C 64.121 0.300 1 623 52 52 SER N N 111.513 0.300 1 624 53 53 GLY H H 7.828 0.030 1 625 53 53 GLY HA2 H 3.929 0.030 2 626 53 53 GLY HA3 H 4.260 0.030 2 627 53 53 GLY C C 174.519 0.300 1 628 53 53 GLY CA C 45.605 0.300 1 629 53 53 GLY N N 110.297 0.300 1 630 54 54 GLU H H 8.256 0.030 1 631 54 54 GLU HA H 4.041 0.030 1 632 54 54 GLU HB2 H 2.057 0.030 1 633 54 54 GLU HB3 H 2.057 0.030 1 634 54 54 GLU HG2 H 2.249 0.030 2 635 54 54 GLU HG3 H 2.367 0.030 2 636 54 54 GLU C C 176.674 0.300 1 637 54 54 GLU CA C 58.796 0.300 1 638 54 54 GLU CB C 31.038 0.300 1 639 54 54 GLU CG C 36.900 0.300 1 640 54 54 GLU N N 121.807 0.300 1 641 55 55 GLU H H 7.381 0.030 1 642 55 55 GLU HA H 4.658 0.030 1 643 55 55 GLU HB2 H 1.332 0.030 2 644 55 55 GLU HB3 H 1.979 0.030 2 645 55 55 GLU HG2 H 2.222 0.030 1 646 55 55 GLU HG3 H 2.222 0.030 1 647 55 55 GLU C C 174.261 0.300 1 648 55 55 GLU CA C 54.183 0.300 1 649 55 55 GLU CB C 34.277 0.300 1 650 55 55 GLU CG C 36.124 0.300 1 651 55 55 GLU N N 114.199 0.300 1 652 56 56 ASP H H 8.401 0.030 1 653 56 56 ASP HA H 4.899 0.030 1 654 56 56 ASP HB2 H 2.716 0.030 2 655 56 56 ASP HB3 H 2.935 0.030 2 656 56 56 ASP C C 175.940 0.300 1 657 56 56 ASP CA C 52.422 0.300 1 658 56 56 ASP CB C 43.120 0.300 1 659 56 56 ASP N N 118.749 0.300 1 660 57 57 PHE H H 9.102 0.030 1 661 57 57 PHE HA H 3.621 0.030 1 662 57 57 PHE HB2 H 3.049 0.030 2 663 57 57 PHE HB3 H 3.155 0.030 2 664 57 57 PHE HD1 H 7.055 0.030 1 665 57 57 PHE HD2 H 7.055 0.030 1 666 57 57 PHE HE1 H 6.900 0.030 1 667 57 57 PHE HE2 H 6.900 0.030 1 668 57 57 PHE HZ H 6.910 0.030 1 669 57 57 PHE C C 176.695 0.300 1 670 57 57 PHE CA C 62.781 0.300 1 671 57 57 PHE CB C 40.396 0.300 1 672 57 57 PHE CD1 C 132.108 0.300 1 673 57 57 PHE CD2 C 132.108 0.300 1 674 57 57 PHE CE1 C 130.148 0.300 1 675 57 57 PHE CE2 C 130.148 0.300 1 676 57 57 PHE CZ C 129.623 0.300 1 677 57 57 PHE N N 122.499 0.300 1 678 58 58 GLU H H 8.995 0.030 1 679 58 58 GLU HA H 3.863 0.030 1 680 58 58 GLU HB2 H 2.049 0.030 2 681 58 58 GLU HB3 H 2.243 0.030 2 682 58 58 GLU HG2 H 2.619 0.030 1 683 58 58 GLU HG3 H 2.619 0.030 1 684 58 58 GLU C C 179.125 0.300 1 685 58 58 GLU CA C 60.389 0.300 1 686 58 58 GLU CB C 29.739 0.300 1 687 58 58 GLU CG C 37.998 0.300 1 688 58 58 GLU N N 116.523 0.300 1 689 59 59 SER H H 8.047 0.030 1 690 59 59 SER HA H 4.162 0.030 1 691 59 59 SER HB2 H 4.022 0.030 2 692 59 59 SER HB3 H 3.951 0.030 2 693 59 59 SER C C 178.031 0.300 1 694 59 59 SER CA C 61.228 0.300 1 695 59 59 SER CB C 62.690 0.300 1 696 59 59 SER N N 115.940 0.300 1 697 60 60 LEU H H 7.704 0.030 1 698 60 60 LEU HA H 4.003 0.030 1 699 60 60 LEU HB2 H 1.479 0.030 2 700 60 60 LEU HB3 H 0.739 0.030 2 701 60 60 LEU HG H 1.600 0.030 1 702 60 60 LEU HD1 H 0.649 0.030 2 703 60 60 LEU HD2 H 0.710 0.030 2 704 60 60 LEU C C 178.940 0.300 1 705 60 60 LEU CA C 57.286 0.300 1 706 60 60 LEU CB C 41.688 0.300 1 707 60 60 LEU CG C 26.594 0.300 1 708 60 60 LEU CD1 C 26.598 0.300 2 709 60 60 LEU CD2 C 23.095 0.300 2 710 60 60 LEU N N 120.826 0.300 1 711 61 61 ALA H H 8.803 0.030 1 712 61 61 ALA HA H 3.636 0.030 1 713 61 61 ALA HB H 1.020 0.030 1 714 61 61 ALA C C 178.807 0.300 1 715 61 61 ALA CA C 55.403 0.300 1 716 61 61 ALA CB C 16.949 0.300 1 717 61 61 ALA N N 122.276 0.300 1 718 62 62 SER H H 7.692 0.030 1 719 62 62 SER HA H 4.498 0.030 1 720 62 62 SER HB2 H 3.865 0.030 2 721 62 62 SER HB3 H 3.953 0.030 2 722 62 62 SER C C 174.748 0.300 1 723 62 62 SER CA C 60.863 0.300 1 724 62 62 SER CB C 63.779 0.300 1 725 62 62 SER N N 108.650 0.300 1 726 63 63 GLN H H 6.898 0.030 1 727 63 63 GLN HA H 4.204 0.030 1 728 63 63 GLN HB2 H 0.854 0.030 2 729 63 63 GLN HB3 H 1.149 0.030 2 730 63 63 GLN HG2 H 1.660 0.030 2 731 63 63 GLN HG3 H 2.127 0.030 2 732 63 63 GLN HE21 H 6.774 0.030 2 733 63 63 GLN HE22 H 6.958 0.030 2 734 63 63 GLN C C 177.555 0.300 1 735 63 63 GLN CA C 57.454 0.300 1 736 63 63 GLN CB C 31.417 0.300 1 737 63 63 GLN CG C 34.685 0.300 1 738 63 63 GLN N N 115.113 0.300 1 739 63 63 GLN NE2 N 111.159 0.300 1 740 64 64 PHE H H 8.175 0.030 1 741 64 64 PHE HA H 4.722 0.030 1 742 64 64 PHE HB2 H 2.152 0.030 2 743 64 64 PHE HB3 H 3.379 0.030 2 744 64 64 PHE HD1 H 6.982 0.030 1 745 64 64 PHE HD2 H 6.982 0.030 1 746 64 64 PHE HE1 H 7.211 0.030 1 747 64 64 PHE HE2 H 7.211 0.030 1 748 64 64 PHE HZ H 7.180 0.030 1 749 64 64 PHE C C 174.942 0.300 1 750 64 64 PHE CA C 57.484 0.300 1 751 64 64 PHE CB C 41.101 0.300 1 752 64 64 PHE CD1 C 131.998 0.300 1 753 64 64 PHE CD2 C 131.998 0.300 1 754 64 64 PHE CE1 C 130.618 0.300 1 755 64 64 PHE CE2 C 130.618 0.300 1 756 64 64 PHE CZ C 128.924 0.300 1 757 64 64 PHE N N 112.809 0.300 1 758 65 65 SER H H 7.723 0.030 1 759 65 65 SER HA H 4.779 0.030 1 760 65 65 SER HB2 H 3.903 0.030 2 761 65 65 SER HB3 H 4.507 0.030 2 762 65 65 SER C C 175.812 0.300 1 763 65 65 SER CA C 56.867 0.300 1 764 65 65 SER CB C 65.982 0.300 1 765 65 65 SER N N 110.920 0.300 1 766 66 66 ASP H H 9.931 0.030 1 767 66 66 ASP HA H 4.590 0.030 1 768 66 66 ASP HB2 H 2.218 0.030 2 769 66 66 ASP HB3 H 2.719 0.030 2 770 66 66 ASP C C 175.786 0.300 1 771 66 66 ASP CA C 56.112 0.300 1 772 66 66 ASP CB C 43.564 0.300 1 773 66 66 ASP N N 125.011 0.300 1 774 67 67 SER H H 7.955 0.030 1 775 67 67 SER HA H 4.964 0.030 1 776 67 67 SER HB2 H 3.390 0.030 1 777 67 67 SER HB3 H 3.390 0.030 1 778 67 67 SER C C 176.419 0.300 1 779 67 67 SER CA C 56.465 0.300 1 780 67 67 SER CB C 63.155 0.300 1 781 67 67 SER N N 113.169 0.300 1 782 68 68 SER HA H 4.188 0.030 1 783 68 68 SER C C 176.123 0.300 1 784 68 68 SER CA C 61.902 0.300 1 785 69 69 SER H H 8.366 0.030 1 786 69 69 SER HA H 4.395 0.030 1 787 69 69 SER HB2 H 3.964 0.030 1 788 69 69 SER HB3 H 3.964 0.030 1 789 69 69 SER C C 176.831 0.300 1 790 69 69 SER CA C 60.449 0.300 1 791 69 69 SER CB C 63.811 0.300 1 792 69 69 SER N N 116.589 0.300 1 793 70 70 ALA H H 8.426 0.030 1 794 70 70 ALA HA H 3.842 0.030 1 795 70 70 ALA HB H 1.734 0.030 1 796 70 70 ALA C C 180.067 0.300 1 797 70 70 ALA CA C 56.557 0.300 1 798 70 70 ALA CB C 19.903 0.300 1 799 70 70 ALA N N 131.591 0.300 1 800 71 71 LYS H H 7.107 0.030 1 801 71 71 LYS HA H 3.979 0.030 1 802 71 71 LYS HB2 H 1.721 0.030 1 803 71 71 LYS HB3 H 1.721 0.030 1 804 71 71 LYS HG2 H 1.223 0.030 2 805 71 71 LYS HG3 H 1.284 0.030 2 806 71 71 LYS HD2 H 1.477 0.030 1 807 71 71 LYS HD3 H 1.477 0.030 1 808 71 71 LYS HE2 H 2.594 0.030 2 809 71 71 LYS HE3 H 2.727 0.030 2 810 71 71 LYS C C 176.656 0.300 1 811 71 71 LYS CA C 57.829 0.300 1 812 71 71 LYS CB C 31.625 0.300 1 813 71 71 LYS CG C 24.425 0.300 1 814 71 71 LYS CD C 28.774 0.300 1 815 71 71 LYS CE C 41.894 0.300 1 816 71 71 LYS N N 114.390 0.300 1 817 72 72 ALA H H 7.531 0.030 1 818 72 72 ALA HA H 4.720 0.030 1 819 72 72 ALA HB H 1.488 0.030 1 820 72 72 ALA C C 177.413 0.300 1 821 72 72 ALA CA C 50.800 0.300 1 822 72 72 ALA CB C 18.421 0.300 1 823 72 72 ALA N N 123.801 0.300 1 824 73 73 ARG H H 8.133 0.030 1 825 73 73 ARG HA H 3.692 0.030 1 826 73 73 ARG HB2 H 2.051 0.030 2 827 73 73 ARG HB3 H 2.182 0.030 2 828 73 73 ARG HG2 H 1.532 0.030 1 829 73 73 ARG HG3 H 1.532 0.030 1 830 73 73 ARG HD2 H 3.201 0.030 1 831 73 73 ARG HD3 H 3.201 0.030 1 832 73 73 ARG HE H 7.292 0.030 1 833 73 73 ARG C C 174.924 0.300 1 834 73 73 ARG CA C 57.789 0.300 1 835 73 73 ARG CB C 26.935 0.300 1 836 73 73 ARG CG C 27.541 0.300 1 837 73 73 ARG CD C 43.869 0.300 1 838 73 73 ARG N N 115.823 0.300 1 839 73 73 ARG NE N 84.216 0.300 1 840 74 74 GLY H H 8.246 0.030 1 841 74 74 GLY HA2 H 4.467 0.030 2 842 74 74 GLY HA3 H 3.710 0.030 2 843 74 74 GLY C C 174.224 0.300 1 844 74 74 GLY CA C 45.207 0.300 1 845 74 74 GLY N N 102.880 0.300 1 846 75 75 ASP H H 7.249 0.030 1 847 75 75 ASP HA H 4.807 0.030 1 848 75 75 ASP HB2 H 2.856 0.030 1 849 75 75 ASP HB3 H 2.856 0.030 1 850 75 75 ASP C C 175.939 0.300 1 851 75 75 ASP CA C 56.028 0.300 1 852 75 75 ASP CB C 42.094 0.300 1 853 75 75 ASP N N 119.583 0.300 1 854 76 76 LEU H H 8.799 0.030 1 855 76 76 LEU HA H 4.498 0.030 1 856 76 76 LEU HB2 H 2.038 0.030 2 857 76 76 LEU HB3 H 1.511 0.030 2 858 76 76 LEU HG H 1.770 0.030 1 859 76 76 LEU HD1 H 0.378 0.030 2 860 76 76 LEU HD2 H 0.648 0.030 2 861 76 76 LEU C C 178.936 0.300 1 862 76 76 LEU CA C 54.573 0.300 1 863 76 76 LEU CB C 43.994 0.300 1 864 76 76 LEU CG C 26.611 0.300 1 865 76 76 LEU CD1 C 26.590 0.300 2 866 76 76 LEU CD2 C 23.492 0.300 2 867 76 76 LEU N N 125.484 0.300 1 868 77 77 GLY H H 8.309 0.030 1 869 77 77 GLY HA2 H 4.277 0.030 2 870 77 77 GLY HA3 H 3.607 0.030 2 871 77 77 GLY C C 171.071 0.300 1 872 77 77 GLY CA C 44.731 0.300 1 873 77 77 GLY N N 108.705 0.300 1 874 78 78 ALA H H 8.136 0.030 1 875 78 78 ALA HA H 5.246 0.030 1 876 78 78 ALA HB H 1.147 0.030 1 877 78 78 ALA C C 178.965 0.300 1 878 78 78 ALA CA C 50.543 0.300 1 879 78 78 ALA CB C 20.123 0.300 1 880 78 78 ALA N N 119.344 0.300 1 881 79 79 PHE H H 8.988 0.030 1 882 79 79 PHE HA H 5.096 0.030 1 883 79 79 PHE HB2 H 3.168 0.030 1 884 79 79 PHE HB3 H 3.168 0.030 1 885 79 79 PHE HD1 H 7.278 0.030 1 886 79 79 PHE HD2 H 7.278 0.030 1 887 79 79 PHE HE1 H 7.359 0.030 1 888 79 79 PHE HE2 H 7.359 0.030 1 889 79 79 PHE HZ H 7.127 0.030 1 890 79 79 PHE C C 172.817 0.300 1 891 79 79 PHE CA C 56.028 0.300 1 892 79 79 PHE CB C 41.110 0.300 1 893 79 79 PHE CD1 C 134.150 0.300 1 894 79 79 PHE CD2 C 134.150 0.300 1 895 79 79 PHE CE1 C 129.780 0.300 1 896 79 79 PHE CE2 C 129.780 0.300 1 897 79 79 PHE CZ C 129.694 0.300 1 898 79 79 PHE N N 118.201 0.300 1 899 80 80 SER H H 8.459 0.030 1 900 80 80 SER HA H 5.372 0.030 1 901 80 80 SER HB2 H 3.988 0.030 2 902 80 80 SER HB3 H 4.088 0.030 2 903 80 80 SER C C 175.108 0.300 1 904 80 80 SER CA C 56.721 0.300 1 905 80 80 SER CB C 66.563 0.300 1 906 80 80 SER N N 113.874 0.300 1 907 81 81 ARG H H 8.891 0.030 1 908 81 81 ARG HA H 3.958 0.030 1 909 81 81 ARG HB2 H 1.721 0.030 2 910 81 81 ARG HB3 H 1.573 0.030 2 911 81 81 ARG HG2 H 0.608 0.030 2 912 81 81 ARG HG3 H 1.039 0.030 2 913 81 81 ARG HD2 H 2.734 0.030 1 914 81 81 ARG HD3 H 2.734 0.030 1 915 81 81 ARG HE H 7.553 0.030 1 916 81 81 ARG C C 177.873 0.300 1 917 81 81 ARG CA C 58.545 0.300 1 918 81 81 ARG CB C 29.862 0.300 1 919 81 81 ARG CG C 29.003 0.300 1 920 81 81 ARG CD C 43.449 0.300 1 921 81 81 ARG N N 121.374 0.300 1 922 81 81 ARG NE N 85.396 0.300 1 923 82 82 GLY H H 10.340 0.030 1 924 82 82 GLY HA2 H 4.360 0.030 2 925 82 82 GLY HA3 H 3.807 0.030 2 926 82 82 GLY C C 174.572 0.300 1 927 82 82 GLY CA C 45.291 0.300 1 928 82 82 GLY N N 112.666 0.300 1 929 83 83 GLN H H 7.913 0.030 1 930 83 83 GLN HA H 4.441 0.030 1 931 83 83 GLN HB2 H 2.133 0.030 2 932 83 83 GLN HB3 H 2.286 0.030 2 933 83 83 GLN HG2 H 2.333 0.030 2 934 83 83 GLN HG3 H 2.400 0.030 2 935 83 83 GLN HE21 H 7.025 0.030 2 936 83 83 GLN HE22 H 7.586 0.030 2 937 83 83 GLN C C 176.197 0.300 1 938 83 83 GLN CA C 57.957 0.300 1 939 83 83 GLN CB C 31.844 0.300 1 940 83 83 GLN CG C 34.980 0.300 1 941 83 83 GLN N N 119.070 0.300 1 942 83 83 GLN NE2 N 112.203 0.300 1 943 84 84 MET H H 9.095 0.030 1 944 84 84 MET HA H 4.611 0.030 1 945 84 84 MET HB2 H 1.717 0.030 2 946 84 84 MET HB3 H 1.827 0.030 2 947 84 84 MET HG2 H 1.347 0.030 1 948 84 84 MET HG3 H 1.347 0.030 1 949 84 84 MET HE H 1.212 0.030 1 950 84 84 MET C C 175.648 0.300 1 951 84 84 MET CA C 52.323 0.300 1 952 84 84 MET CB C 33.205 0.300 1 953 84 84 MET CG C 32.971 0.300 1 954 84 84 MET CE C 17.700 0.300 1 955 84 84 MET N N 118.302 0.300 1 956 85 85 GLN H H 8.455 0.030 1 957 85 85 GLN HA H 4.220 0.030 1 958 85 85 GLN HB2 H 2.278 0.030 2 959 85 85 GLN HB3 H 1.961 0.030 2 960 85 85 GLN HG2 H 2.562 0.030 1 961 85 85 GLN HG3 H 2.562 0.030 1 962 85 85 GLN HE21 H 7.023 0.030 2 963 85 85 GLN HE22 H 7.618 0.030 2 964 85 85 GLN C C 178.675 0.300 1 965 85 85 GLN CA C 57.035 0.300 1 966 85 85 GLN CB C 30.151 0.300 1 967 85 85 GLN CG C 34.980 0.300 1 968 85 85 GLN N N 118.444 0.300 1 969 85 85 GLN NE2 N 112.059 0.300 1 970 86 86 LYS H H 9.189 0.030 1 971 86 86 LYS HA H 4.221 0.030 1 972 86 86 LYS HB2 H 1.972 0.030 2 973 86 86 LYS HB3 H 2.083 0.030 2 974 86 86 LYS HG2 H 1.480 0.030 2 975 86 86 LYS HG3 H 1.539 0.030 2 976 86 86 LYS HD2 H 1.649 0.030 2 977 86 86 LYS HD3 H 1.771 0.030 2 978 86 86 LYS HE2 H 3.069 0.030 1 979 86 86 LYS HE3 H 3.069 0.030 1 980 86 86 LYS C C 174.071 0.300 1 981 86 86 LYS CA C 61.260 0.300 1 982 86 86 LYS CB C 30.100 0.300 1 983 86 86 LYS CG C 24.701 0.300 1 984 86 86 LYS CD C 28.565 0.300 1 985 86 86 LYS CE C 42.289 0.300 1 986 86 86 LYS N N 126.146 0.300 1 987 87 87 PRO HA H 4.564 0.030 1 988 87 87 PRO HB2 H 2.573 0.030 2 989 87 87 PRO HB3 H 1.818 0.030 2 990 87 87 PRO HG2 H 2.255 0.030 1 991 87 87 PRO HG3 H 2.255 0.030 1 992 87 87 PRO HD2 H 3.699 0.030 2 993 87 87 PRO HD3 H 3.926 0.030 2 994 87 87 PRO C C 180.105 0.300 1 995 87 87 PRO CA C 65.790 0.300 1 996 87 87 PRO CB C 31.259 0.300 1 997 87 87 PRO CG C 29.205 0.300 1 998 87 87 PRO CD C 49.884 0.300 1 999 88 88 PHE H H 7.016 0.030 1 1000 88 88 PHE HA H 3.666 0.030 1 1001 88 88 PHE HB2 H 2.421 0.030 2 1002 88 88 PHE HB3 H 3.374 0.030 2 1003 88 88 PHE HD1 H 6.084 0.030 1 1004 88 88 PHE HD2 H 6.084 0.030 1 1005 88 88 PHE HE1 H 6.898 0.030 1 1006 88 88 PHE HE2 H 6.898 0.030 1 1007 88 88 PHE HZ H 6.591 0.030 1 1008 88 88 PHE C C 178.311 0.300 1 1009 88 88 PHE CA C 60.685 0.300 1 1010 88 88 PHE CB C 40.514 0.300 1 1011 88 88 PHE CD1 C 130.351 0.300 1 1012 88 88 PHE CD2 C 130.351 0.300 1 1013 88 88 PHE CE1 C 131.509 0.300 1 1014 88 88 PHE CE2 C 131.509 0.300 1 1015 88 88 PHE CZ C 129.338 0.300 1 1016 88 88 PHE N N 116.504 0.300 1 1017 89 89 GLU H H 8.733 0.030 1 1018 89 89 GLU HA H 4.093 0.030 1 1019 89 89 GLU HB2 H 2.351 0.030 1 1020 89 89 GLU HB3 H 2.351 0.030 1 1021 89 89 GLU HG2 H 2.268 0.030 2 1022 89 89 GLU HG3 H 2.470 0.030 2 1023 89 89 GLU C C 177.548 0.300 1 1024 89 89 GLU CA C 60.305 0.300 1 1025 89 89 GLU CB C 30.684 0.300 1 1026 89 89 GLU CG C 37.372 0.300 1 1027 89 89 GLU N N 122.923 0.300 1 1028 90 90 ASP H H 9.198 0.030 1 1029 90 90 ASP HA H 4.452 0.030 1 1030 90 90 ASP HB2 H 2.622 0.030 2 1031 90 90 ASP HB3 H 2.682 0.030 2 1032 90 90 ASP C C 179.312 0.300 1 1033 90 90 ASP CA C 57.370 0.300 1 1034 90 90 ASP CB C 39.653 0.300 1 1035 90 90 ASP N N 118.984 0.300 1 1036 91 91 ALA H H 7.130 0.030 1 1037 91 91 ALA HA H 4.165 0.030 1 1038 91 91 ALA HB H 1.345 0.030 1 1039 91 91 ALA C C 179.606 0.300 1 1040 91 91 ALA CA C 54.519 0.300 1 1041 91 91 ALA CB C 20.109 0.300 1 1042 91 91 ALA N N 118.978 0.300 1 1043 92 92 SER H H 7.875 0.030 1 1044 92 92 SER HA H 4.076 0.030 1 1045 92 92 SER HB2 H 3.576 0.030 2 1046 92 92 SER HB3 H 3.864 0.030 2 1047 92 92 SER C C 174.889 0.300 1 1048 92 92 SER CA C 63.555 0.300 1 1049 92 92 SER CB C 63.490 0.300 1 1050 92 92 SER N N 113.825 0.300 1 1051 93 93 PHE H H 8.251 0.030 1 1052 93 93 PHE HA H 3.863 0.030 1 1053 93 93 PHE HB2 H 2.908 0.030 2 1054 93 93 PHE HB3 H 3.033 0.030 2 1055 93 93 PHE HD1 H 7.454 0.030 1 1056 93 93 PHE HD2 H 7.454 0.030 1 1057 93 93 PHE HE1 H 7.077 0.030 1 1058 93 93 PHE HE2 H 7.077 0.030 1 1059 93 93 PHE HZ H 7.177 0.030 1 1060 93 93 PHE C C 175.838 0.300 1 1061 93 93 PHE CA C 61.278 0.300 1 1062 93 93 PHE CB C 39.005 0.300 1 1063 93 93 PHE CD1 C 131.595 0.300 1 1064 93 93 PHE CD2 C 131.595 0.300 1 1065 93 93 PHE CE1 C 131.025 0.300 1 1066 93 93 PHE CE2 C 131.025 0.300 1 1067 93 93 PHE CZ C 129.737 0.300 1 1068 93 93 PHE N N 115.079 0.300 1 1069 94 94 ALA H H 6.978 0.030 1 1070 94 94 ALA HA H 4.435 0.030 1 1071 94 94 ALA HB H 1.485 0.030 1 1072 94 94 ALA C C 177.947 0.300 1 1073 94 94 ALA CA C 52.141 0.300 1 1074 94 94 ALA CB C 19.807 0.300 1 1075 94 94 ALA N N 119.056 0.300 1 1076 95 95 LEU H H 6.934 0.030 1 1077 95 95 LEU HA H 4.253 0.030 1 1078 95 95 LEU HB2 H 1.503 0.030 2 1079 95 95 LEU HB3 H 1.760 0.030 2 1080 95 95 LEU HG H 2.107 0.030 1 1081 95 95 LEU HD1 H 0.799 0.030 2 1082 95 95 LEU HD2 H 0.545 0.030 2 1083 95 95 LEU C C 177.918 0.300 1 1084 95 95 LEU CA C 54.650 0.300 1 1085 95 95 LEU CB C 43.048 0.300 1 1086 95 95 LEU CG C 25.589 0.300 1 1087 95 95 LEU CD1 C 26.285 0.300 2 1088 95 95 LEU CD2 C 22.166 0.300 2 1089 95 95 LEU N N 119.924 0.300 1 1090 96 96 ARG H H 8.851 0.030 1 1091 96 96 ARG HA H 4.370 0.030 1 1092 96 96 ARG HB2 H 1.892 0.030 2 1093 96 96 ARG HB3 H 1.569 0.030 2 1094 96 96 ARG HG2 H 1.718 0.030 1 1095 96 96 ARG HG3 H 1.718 0.030 1 1096 96 96 ARG HD2 H 3.187 0.030 1 1097 96 96 ARG HD3 H 3.187 0.030 1 1098 96 96 ARG HE H 7.249 0.030 1 1099 96 96 ARG C C 177.019 0.300 1 1100 96 96 ARG CA C 55.106 0.300 1 1101 96 96 ARG CB C 30.870 0.300 1 1102 96 96 ARG CG C 27.859 0.300 1 1103 96 96 ARG CD C 43.282 0.300 1 1104 96 96 ARG N N 122.152 0.300 1 1105 96 96 ARG NE N 84.883 0.300 1 1106 97 97 THR H H 8.550 0.030 1 1107 97 97 THR HA H 3.210 0.030 1 1108 97 97 THR HB H 3.881 0.030 1 1109 97 97 THR HG2 H 0.998 0.030 1 1110 97 97 THR C C 175.797 0.300 1 1111 97 97 THR CA C 66.535 0.300 1 1112 97 97 THR CB C 67.518 0.300 1 1113 97 97 THR CG2 C 22.729 0.300 1 1114 97 97 THR N N 117.292 0.300 1 1115 98 98 GLY H H 8.894 0.030 1 1116 98 98 GLY HA2 H 4.239 0.030 2 1117 98 98 GLY HA3 H 3.672 0.030 2 1118 98 98 GLY C C 173.242 0.300 1 1119 98 98 GLY CA C 45.176 0.300 1 1120 98 98 GLY N N 115.773 0.300 1 1121 99 99 GLU H H 8.173 0.030 1 1122 99 99 GLU HA H 4.335 0.030 1 1123 99 99 GLU HB2 H 2.210 0.030 2 1124 99 99 GLU HB3 H 1.946 0.030 2 1125 99 99 GLU HG2 H 2.220 0.030 2 1126 99 99 GLU HG3 H 2.282 0.030 2 1127 99 99 GLU C C 173.066 0.300 1 1128 99 99 GLU CA C 55.651 0.300 1 1129 99 99 GLU CB C 32.333 0.300 1 1130 99 99 GLU CG C 36.987 0.300 1 1131 99 99 GLU N N 122.058 0.300 1 1132 100 100 MET H H 8.228 0.030 1 1133 100 100 MET HA H 5.661 0.030 1 1134 100 100 MET HB2 H 2.180 0.030 2 1135 100 100 MET HB3 H 1.815 0.030 2 1136 100 100 MET HG2 H 3.066 0.030 2 1137 100 100 MET HG3 H 2.356 0.030 2 1138 100 100 MET HE H 2.238 0.030 1 1139 100 100 MET C C 176.387 0.300 1 1140 100 100 MET CA C 52.993 0.300 1 1141 100 100 MET CB C 37.588 0.300 1 1142 100 100 MET CG C 31.466 0.300 1 1143 100 100 MET CE C 17.089 0.300 1 1144 100 100 MET N N 122.884 0.300 1 1145 101 101 SER H H 9.707 0.030 1 1146 101 101 SER HA H 4.418 0.030 1 1147 101 101 SER HB2 H 4.383 0.030 2 1148 101 101 SER HB3 H 3.709 0.030 2 1149 101 101 SER C C 174.772 0.300 1 1150 101 101 SER CA C 59.131 0.300 1 1151 101 101 SER CB C 65.305 0.300 1 1152 101 101 SER N N 123.559 0.300 1 1153 102 102 GLY H H 7.792 0.030 1 1154 102 102 GLY HA2 H 3.904 0.030 2 1155 102 102 GLY HA3 H 4.493 0.030 2 1156 102 102 GLY C C 171.343 0.300 1 1157 102 102 GLY CA C 44.561 0.300 1 1158 102 102 GLY N N 103.178 0.300 1 1159 103 103 PRO HA H 4.322 0.030 1 1160 103 103 PRO HB2 H 1.744 0.030 2 1161 103 103 PRO HB3 H 1.681 0.030 2 1162 103 103 PRO HG2 H 1.783 0.030 2 1163 103 103 PRO HG3 H 2.265 0.030 2 1164 103 103 PRO HD2 H 3.551 0.030 2 1165 103 103 PRO HD3 H 3.613 0.030 2 1166 103 103 PRO C C 177.112 0.300 1 1167 103 103 PRO CA C 63.576 0.300 1 1168 103 103 PRO CB C 31.709 0.300 1 1169 103 103 PRO CG C 28.261 0.300 1 1170 103 103 PRO CD C 49.152 0.300 1 1171 104 104 VAL H H 9.272 0.030 1 1172 104 104 VAL HA H 4.335 0.030 1 1173 104 104 VAL HB H 1.798 0.030 1 1174 104 104 VAL HG1 H 0.708 0.030 2 1175 104 104 VAL HG2 H 0.927 0.030 2 1176 104 104 VAL C C 175.001 0.300 1 1177 104 104 VAL CA C 61.663 0.300 1 1178 104 104 VAL CB C 35.144 0.300 1 1179 104 104 VAL CG1 C 20.558 0.300 2 1180 104 104 VAL CG2 C 20.895 0.300 2 1181 104 104 VAL N N 127.321 0.300 1 1182 105 105 PHE H H 9.128 0.030 1 1183 105 105 PHE HA H 5.037 0.030 1 1184 105 105 PHE HB2 H 3.114 0.030 1 1185 105 105 PHE HB3 H 3.114 0.030 1 1186 105 105 PHE HD1 H 7.443 0.030 1 1187 105 105 PHE HD2 H 7.443 0.030 1 1188 105 105 PHE HE1 H 7.247 0.030 1 1189 105 105 PHE HE2 H 7.247 0.030 1 1190 105 105 PHE HZ H 7.322 0.030 1 1191 105 105 PHE C C 175.972 0.300 1 1192 105 105 PHE CA C 58.144 0.300 1 1193 105 105 PHE CB C 39.659 0.300 1 1194 105 105 PHE CD1 C 132.496 0.300 1 1195 105 105 PHE CD2 C 132.496 0.300 1 1196 105 105 PHE CE1 C 131.014 0.300 1 1197 105 105 PHE CE2 C 131.014 0.300 1 1198 105 105 PHE CZ C 130.075 0.300 1 1199 105 105 PHE N N 128.089 0.300 1 1200 106 106 THR H H 9.023 0.030 1 1201 106 106 THR HA H 5.017 0.030 1 1202 106 106 THR HB H 4.889 0.030 1 1203 106 106 THR HG2 H 1.259 0.030 1 1204 106 106 THR C C 175.460 0.300 1 1205 106 106 THR CA C 60.250 0.300 1 1206 106 106 THR CB C 71.920 0.300 1 1207 106 106 THR CG2 C 21.576 0.300 1 1208 106 106 THR N N 112.752 0.300 1 1209 107 107 ASP H H 9.085 0.030 1 1210 107 107 ASP HA H 4.658 0.030 1 1211 107 107 ASP HB2 H 2.817 0.030 1 1212 107 107 ASP HB3 H 2.817 0.030 1 1213 107 107 ASP C C 178.481 0.300 1 1214 107 107 ASP CA C 56.448 0.300 1 1215 107 107 ASP CB C 40.499 0.300 1 1216 107 107 ASP N N 118.174 0.300 1 1217 108 108 SER H H 8.889 0.030 1 1218 108 108 SER HA H 4.666 0.030 1 1219 108 108 SER HB2 H 3.929 0.030 1 1220 108 108 SER HB3 H 3.929 0.030 1 1221 108 108 SER C C 175.869 0.300 1 1222 108 108 SER CA C 60.808 0.300 1 1223 108 108 SER CB C 63.669 0.300 1 1224 108 108 SER N N 114.342 0.300 1 1225 109 109 GLY H H 7.672 0.030 1 1226 109 109 GLY HA2 H 3.500 0.030 2 1227 109 109 GLY HA3 H 3.977 0.030 2 1228 109 109 GLY C C 169.069 0.300 1 1229 109 109 GLY CA C 45.346 0.300 1 1230 109 109 GLY N N 109.667 0.300 1 1231 110 110 ILE H H 8.305 0.030 1 1232 110 110 ILE HA H 5.023 0.030 1 1233 110 110 ILE HB H 1.526 0.030 1 1234 110 110 ILE HG12 H 0.850 0.030 2 1235 110 110 ILE HG13 H 1.651 0.030 2 1236 110 110 ILE HG2 H 0.444 0.030 1 1237 110 110 ILE HD1 H 0.770 0.030 1 1238 110 110 ILE C C 173.923 0.300 1 1239 110 110 ILE CA C 59.970 0.300 1 1240 110 110 ILE CB C 39.317 0.300 1 1241 110 110 ILE CG1 C 26.868 0.300 1 1242 110 110 ILE CG2 C 18.345 0.300 1 1243 110 110 ILE CD1 C 15.554 0.300 1 1244 110 110 ILE N N 123.083 0.300 1 1245 111 111 HIS H H 9.938 0.030 1 1246 111 111 HIS HA H 6.119 0.030 1 1247 111 111 HIS HB2 H 3.154 0.030 2 1248 111 111 HIS HB3 H 2.914 0.030 2 1249 111 111 HIS HD2 H 7.176 0.030 1 1250 111 111 HIS HE1 H 7.831 0.030 1 1251 111 111 HIS C C 177.037 0.300 1 1252 111 111 HIS CA C 53.864 0.300 1 1253 111 111 HIS CB C 32.548 0.300 1 1254 111 111 HIS CD2 C 129.586 0.300 1 1255 111 111 HIS CE1 C 137.103 0.300 1 1256 111 111 HIS N N 124.495 0.300 1 1257 112 112 ILE H H 8.602 0.030 1 1258 112 112 ILE HA H 4.212 0.030 1 1259 112 112 ILE HB H 1.772 0.030 1 1260 112 112 ILE HG12 H 0.990 0.030 2 1261 112 112 ILE HG13 H 1.861 0.030 2 1262 112 112 ILE HG2 H 1.057 0.030 1 1263 112 112 ILE HD1 H 0.993 0.030 1 1264 112 112 ILE C C 175.514 0.300 1 1265 112 112 ILE CA C 62.477 0.300 1 1266 112 112 ILE CB C 41.727 0.300 1 1267 112 112 ILE CG1 C 26.929 0.300 1 1268 112 112 ILE CG2 C 19.333 0.300 1 1269 112 112 ILE CD1 C 14.721 0.300 1 1270 112 112 ILE N N 115.344 0.300 1 1271 113 113 ILE H H 8.802 0.030 1 1272 113 113 ILE HA H 4.743 0.030 1 1273 113 113 ILE HB H 1.288 0.030 1 1274 113 113 ILE HG12 H 0.468 0.030 2 1275 113 113 ILE HG13 H 1.323 0.030 2 1276 113 113 ILE HG2 H 0.740 0.030 1 1277 113 113 ILE HD1 H -0.106 0.030 1 1278 113 113 ILE C C 172.706 0.300 1 1279 113 113 ILE CA C 60.808 0.300 1 1280 113 113 ILE CB C 41.862 0.300 1 1281 113 113 ILE CG1 C 27.684 0.300 1 1282 113 113 ILE CG2 C 18.130 0.300 1 1283 113 113 ILE CD1 C 14.742 0.300 1 1284 113 113 ILE N N 125.486 0.300 1 1285 114 114 LEU H H 8.790 0.030 1 1286 114 114 LEU HA H 4.876 0.030 1 1287 114 114 LEU HB2 H 0.013 0.030 2 1288 114 114 LEU HB3 H 0.752 0.030 2 1289 114 114 LEU HG H 0.841 0.030 1 1290 114 114 LEU HD1 H 0.484 0.030 2 1291 114 114 LEU HD2 H 0.344 0.030 2 1292 114 114 LEU C C 175.525 0.300 1 1293 114 114 LEU CA C 53.009 0.300 1 1294 114 114 LEU CB C 45.524 0.300 1 1295 114 114 LEU CG C 27.136 0.300 1 1296 114 114 LEU CD1 C 22.619 0.300 2 1297 114 114 LEU CD2 C 25.875 0.300 2 1298 114 114 LEU N N 128.723 0.300 1 1299 115 115 ARG H H 8.150 0.030 1 1300 115 115 ARG HA H 5.138 0.030 1 1301 115 115 ARG HB2 H 2.072 0.030 2 1302 115 115 ARG HB3 H 1.945 0.030 2 1303 115 115 ARG HG2 H 1.136 0.030 2 1304 115 115 ARG HG3 H 1.625 0.030 2 1305 115 115 ARG HD2 H 2.417 0.030 2 1306 115 115 ARG HD3 H 2.834 0.030 2 1307 115 115 ARG HE H 7.763 0.030 1 1308 115 115 ARG C C 176.226 0.300 1 1309 115 115 ARG CA C 56.428 0.300 1 1310 115 115 ARG CB C 29.820 0.300 1 1311 115 115 ARG CG C 29.813 0.300 1 1312 115 115 ARG CD C 43.568 0.300 1 1313 115 115 ARG N N 127.429 0.300 1 1314 115 115 ARG NE N 88.202 0.300 1 1315 116 116 THR H H 9.094 0.030 1 1316 116 116 THR HA H 4.393 0.030 1 1317 116 116 THR HB H 4.183 0.030 1 1318 116 116 THR HG2 H 1.026 0.030 1 1319 116 116 THR C C 175.454 0.300 1 1320 116 116 THR CA C 62.119 0.300 1 1321 116 116 THR CB C 69.526 0.300 1 1322 116 116 THR CG2 C 21.765 0.300 1 1323 116 116 THR N N 121.030 0.300 1 1324 117 117 GLU H H 7.994 0.030 1 1325 117 117 GLU HA H 4.100 0.030 1 1326 117 117 GLU HB2 H 1.760 0.030 2 1327 117 117 GLU HB3 H 1.959 0.030 2 1328 117 117 GLU HG2 H 2.162 0.030 2 1329 117 117 GLU HG3 H 2.377 0.030 2 1330 117 117 GLU C C 181.362 0.300 1 1331 117 117 GLU CA C 58.294 0.300 1 1332 117 117 GLU CB C 33.543 0.300 1 1333 117 117 GLU CG C 36.852 0.300 1 1334 117 117 GLU N N 126.301 0.300 1 stop_ save_