data_11587 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Human Pin1 PPIase mutant C113A ; _BMRB_accession_number 11587 _BMRB_flat_file_name bmr11587.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" 505 "15N chemical shifts" 125 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-01-04 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 11588 'Solution structure of Human Pin1 PPIase C113S mutant' 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 Pin PPIase C113A 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 13089.776 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 117 _Mol_residue_sequence ; GSHMEPARVRCSHLLVKHSQ SRRPSSWRQEKITRTKEEAL ELINGYIQKIKSGEEDFESL ASQFSDASSAKARGDLGAFS 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 ALA 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' EDTA 5 mM 'natural abundance' D2O 6 % [U-2H] H2O 94 % '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 4.691 0.030 1 2 3 3 HIS HB2 H 3.136 0.030 2 3 3 3 HIS HB3 H 3.206 0.030 2 4 3 3 HIS HD2 H 7.149 0.030 1 5 3 3 HIS HE1 H 8.220 0.030 1 6 3 3 HIS C C 174.665 0.300 1 7 3 3 HIS CA C 56.116 0.300 1 8 3 3 HIS CB C 29.929 0.300 1 9 3 3 HIS CD2 C 120.075 0.300 1 10 3 3 HIS CE1 C 137.490 0.300 1 11 4 4 MET H H 8.376 0.030 1 12 4 4 MET HA H 4.464 0.030 1 13 4 4 MET HB2 H 1.934 0.030 2 14 4 4 MET HB3 H 2.030 0.030 2 15 4 4 MET HG2 H 2.464 0.030 2 16 4 4 MET HG3 H 2.531 0.030 2 17 4 4 MET HE H 2.083 0.030 1 18 4 4 MET C C 175.532 0.300 1 19 4 4 MET CA C 55.142 0.300 1 20 4 4 MET CB C 33.046 0.300 1 21 4 4 MET CG C 31.837 0.300 1 22 4 4 MET CE C 16.924 0.300 1 23 4 4 MET N N 122.483 0.300 1 24 5 5 GLU H H 8.413 0.030 1 25 5 5 GLU HA H 4.656 0.030 1 26 5 5 GLU HB2 H 2.048 0.030 1 27 5 5 GLU HB3 H 2.048 0.030 1 28 5 5 GLU HG2 H 2.391 0.030 1 29 5 5 GLU HG3 H 2.391 0.030 1 30 5 5 GLU C C 174.026 0.300 1 31 5 5 GLU CA C 54.176 0.300 1 32 5 5 GLU CB C 30.142 0.300 1 33 5 5 GLU CG C 35.954 0.300 1 34 5 5 GLU N N 124.341 0.300 1 35 6 6 PRO HA H 4.535 0.030 1 36 6 6 PRO HB2 H 2.309 0.030 2 37 6 6 PRO HB3 H 2.014 0.030 2 38 6 6 PRO HG2 H 1.976 0.030 1 39 6 6 PRO HG3 H 1.976 0.030 1 40 6 6 PRO HD2 H 3.840 0.030 1 41 6 6 PRO HD3 H 3.840 0.030 1 42 6 6 PRO C C 176.183 0.300 1 43 6 6 PRO CA C 62.570 0.300 1 44 6 6 PRO CB C 32.269 0.300 1 45 6 6 PRO CG C 27.548 0.300 1 46 6 6 PRO CD C 50.695 0.300 1 47 7 7 ALA H H 8.596 0.030 1 48 7 7 ALA HA H 4.241 0.030 1 49 7 7 ALA HB H 1.484 0.030 1 50 7 7 ALA C C 178.115 0.300 1 51 7 7 ALA CA C 53.801 0.300 1 52 7 7 ALA CB C 19.319 0.300 1 53 7 7 ALA N N 122.662 0.300 1 54 8 8 ARG H H 7.724 0.030 1 55 8 8 ARG HA H 5.006 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 1.417 0.030 1 59 8 8 ARG HG3 H 1.417 0.030 1 60 8 8 ARG HD2 H 2.989 0.030 1 61 8 8 ARG HD3 H 2.989 0.030 1 62 8 8 ARG HE H 7.179 0.030 1 63 8 8 ARG C C 174.550 0.300 1 64 8 8 ARG CA C 54.481 0.300 1 65 8 8 ARG CB C 34.209 0.300 1 66 8 8 ARG CG C 26.678 0.300 1 67 8 8 ARG CD C 43.800 0.300 1 68 8 8 ARG N N 115.437 0.300 1 69 8 8 ARG NE N 84.144 0.300 1 70 9 9 VAL H H 7.867 0.030 1 71 9 9 VAL HA H 4.344 0.030 1 72 9 9 VAL HB H 1.357 0.030 1 73 9 9 VAL HG1 H 0.102 0.030 2 74 9 9 VAL HG2 H -0.628 0.030 2 75 9 9 VAL C C 172.173 0.300 1 76 9 9 VAL CA C 58.894 0.300 1 77 9 9 VAL CB C 35.180 0.300 1 78 9 9 VAL CG1 C 21.178 0.300 2 79 9 9 VAL CG2 C 17.866 0.300 2 80 9 9 VAL N N 113.748 0.300 1 81 10 10 ARG H H 8.222 0.030 1 82 10 10 ARG HA H 4.845 0.030 1 83 10 10 ARG HB2 H 1.277 0.030 2 84 10 10 ARG HB3 H 1.698 0.030 2 85 10 10 ARG HG2 H 1.410 0.030 2 86 10 10 ARG HG3 H 1.203 0.030 2 87 10 10 ARG HD2 H 2.910 0.030 2 88 10 10 ARG HD3 H 2.952 0.030 2 89 10 10 ARG HE H 7.567 0.030 1 90 10 10 ARG C C 175.884 0.300 1 91 10 10 ARG CA C 55.008 0.300 1 92 10 10 ARG CB C 34.550 0.300 1 93 10 10 ARG CG C 26.699 0.300 1 94 10 10 ARG CD C 44.197 0.300 1 95 10 10 ARG N N 120.839 0.300 1 96 10 10 ARG NE N 83.823 0.300 1 97 11 11 CYS H H 7.125 0.030 1 98 11 11 CYS HA H 5.768 0.030 1 99 11 11 CYS HB2 H 2.868 0.030 2 100 11 11 CYS HB3 H 3.118 0.030 2 101 11 11 CYS C C 173.206 0.300 1 102 11 11 CYS CA C 55.832 0.300 1 103 11 11 CYS CB C 33.700 0.300 1 104 11 11 CYS N N 117.503 0.300 1 105 12 12 SER H H 9.370 0.030 1 106 12 12 SER HA H 5.911 0.030 1 107 12 12 SER HB2 H 3.440 0.030 2 108 12 12 SER HB3 H 3.940 0.030 2 109 12 12 SER C C 173.127 0.300 1 110 12 12 SER CA C 56.368 0.300 1 111 12 12 SER CB C 65.919 0.300 1 112 12 12 SER N N 116.292 0.300 1 113 13 13 HIS H H 9.721 0.030 1 114 13 13 HIS HA H 6.286 0.030 1 115 13 13 HIS HB2 H 3.363 0.030 2 116 13 13 HIS HB3 H 3.565 0.030 2 117 13 13 HIS HD2 H 7.322 0.030 1 118 13 13 HIS HE1 H 7.814 0.030 1 119 13 13 HIS C C 171.565 0.300 1 120 13 13 HIS CA C 54.477 0.300 1 121 13 13 HIS CB C 35.067 0.300 1 122 13 13 HIS CE1 C 137.023 0.300 1 123 13 13 HIS N N 119.490 0.300 1 124 14 14 LEU H H 8.902 0.030 1 125 14 14 LEU HA H 3.975 0.030 1 126 14 14 LEU HB2 H 1.035 0.030 2 127 14 14 LEU HB3 H 1.515 0.030 2 128 14 14 LEU HG H 1.226 0.030 1 129 14 14 LEU HD1 H 0.149 0.030 2 130 14 14 LEU HD2 H 0.599 0.030 2 131 14 14 LEU C C 173.468 0.300 1 132 14 14 LEU CA C 55.834 0.300 1 133 14 14 LEU CB C 45.547 0.300 1 134 14 14 LEU CG C 30.454 0.300 1 135 14 14 LEU CD1 C 26.560 0.300 2 136 14 14 LEU CD2 C 24.262 0.300 2 137 14 14 LEU N N 125.256 0.300 1 138 15 15 LEU H H 8.206 0.030 1 139 15 15 LEU HA H 4.832 0.030 1 140 15 15 LEU HB2 H 0.972 0.030 2 141 15 15 LEU HB3 H 1.539 0.030 2 142 15 15 LEU HG H 0.999 0.030 1 143 15 15 LEU HD1 H -0.288 0.030 2 144 15 15 LEU HD2 H 0.702 0.030 2 145 15 15 LEU C C 174.108 0.300 1 146 15 15 LEU CA C 52.701 0.300 1 147 15 15 LEU CB C 45.461 0.300 1 148 15 15 LEU CG C 27.180 0.300 1 149 15 15 LEU CD1 C 19.892 0.300 2 150 15 15 LEU CD2 C 27.078 0.300 2 151 15 15 LEU N N 127.165 0.300 1 152 16 16 VAL H H 9.574 0.030 1 153 16 16 VAL HA H 4.662 0.030 1 154 16 16 VAL HB H 1.873 0.030 1 155 16 16 VAL HG1 H 1.193 0.030 2 156 16 16 VAL HG2 H 0.982 0.030 2 157 16 16 VAL C C 176.341 0.300 1 158 16 16 VAL CA C 61.865 0.300 1 159 16 16 VAL CB C 33.196 0.300 1 160 16 16 VAL CG1 C 22.607 0.300 2 161 16 16 VAL CG2 C 21.685 0.300 2 162 16 16 VAL N N 128.195 0.300 1 163 17 17 LYS H H 9.148 0.030 1 164 17 17 LYS HA H 4.151 0.030 1 165 17 17 LYS HB2 H 1.655 0.030 1 166 17 17 LYS HB3 H 1.655 0.030 1 167 17 17 LYS HG2 H 1.319 0.030 1 168 17 17 LYS HG3 H 1.319 0.030 1 169 17 17 LYS HD2 H 1.487 0.030 2 170 17 17 LYS HD3 H 1.942 0.030 2 171 17 17 LYS HE2 H 3.121 0.030 2 172 17 17 LYS HE3 H 3.014 0.030 2 173 17 17 LYS C C 174.137 0.300 1 174 17 17 LYS CA C 57.234 0.300 1 175 17 17 LYS CB C 36.544 0.300 1 176 17 17 LYS CG C 27.569 0.300 1 177 17 17 LYS CD C 31.218 0.300 1 178 17 17 LYS CE C 42.904 0.300 1 179 17 17 LYS N N 125.607 0.300 1 180 18 18 HIS H H 8.223 0.030 1 181 18 18 HIS HA H 4.704 0.030 1 182 18 18 HIS HB2 H 2.726 0.030 2 183 18 18 HIS HB3 H 3.146 0.030 2 184 18 18 HIS HD2 H 6.525 0.030 1 185 18 18 HIS HE1 H 7.551 0.030 1 186 18 18 HIS C C 176.572 0.300 1 187 18 18 HIS CA C 54.773 0.300 1 188 18 18 HIS CB C 33.785 0.300 1 189 18 18 HIS CD2 C 116.232 0.300 1 190 18 18 HIS CE1 C 139.908 0.300 1 191 18 18 HIS N N 113.939 0.300 1 192 19 19 SER H H 9.515 0.030 1 193 19 19 SER HA H 4.115 0.030 1 194 19 19 SER HB2 H 3.698 0.030 2 195 19 19 SER HB3 H 4.140 0.030 2 196 19 19 SER C C 175.564 0.300 1 197 19 19 SER CA C 61.016 0.300 1 198 19 19 SER CB C 63.246 0.300 1 199 19 19 SER N N 113.923 0.300 1 200 20 20 GLN H H 9.129 0.030 1 201 20 20 GLN HA H 4.691 0.030 1 202 20 20 GLN HB2 H 2.077 0.030 2 203 20 20 GLN HB3 H 2.636 0.030 2 204 20 20 GLN HG2 H 2.470 0.030 1 205 20 20 GLN HG3 H 2.470 0.030 1 206 20 20 GLN HE21 H 6.945 0.030 2 207 20 20 GLN HE22 H 7.623 0.030 2 208 20 20 GLN C C 176.333 0.300 1 209 20 20 GLN CA C 55.308 0.300 1 210 20 20 GLN CB C 29.402 0.300 1 211 20 20 GLN CG C 35.069 0.300 1 212 20 20 GLN N N 120.396 0.300 1 213 20 20 GLN NE2 N 112.546 0.300 1 214 21 21 SER H H 7.864 0.030 1 215 21 21 SER HA H 3.849 0.030 1 216 21 21 SER HB2 H 3.578 0.030 1 217 21 21 SER HB3 H 3.578 0.030 1 218 21 21 SER C C 173.108 0.300 1 219 21 21 SER CA C 61.644 0.300 1 220 21 21 SER CB C 63.650 0.300 1 221 21 21 SER N N 121.030 0.300 1 222 22 22 ARG H H 8.174 0.030 1 223 22 22 ARG HA H 4.071 0.030 1 224 22 22 ARG HB2 H 1.833 0.030 1 225 22 22 ARG HB3 H 1.833 0.030 1 226 22 22 ARG HG2 H 1.668 0.030 1 227 22 22 ARG HG3 H 1.668 0.030 1 228 22 22 ARG HD2 H 3.128 0.030 2 229 22 22 ARG HD3 H 3.210 0.030 2 230 22 22 ARG HE H 7.696 0.030 1 231 22 22 ARG C C 176.620 0.300 1 232 22 22 ARG CA C 59.169 0.300 1 233 22 22 ARG CB C 29.599 0.300 1 234 22 22 ARG CG C 26.527 0.300 1 235 22 22 ARG CD C 43.569 0.300 1 236 22 22 ARG N N 122.334 0.300 1 237 22 22 ARG NE N 84.432 0.300 1 238 23 23 ARG H H 8.349 0.030 1 239 23 23 ARG HA H 4.829 0.030 1 240 23 23 ARG HB2 H 1.713 0.030 2 241 23 23 ARG HB3 H 1.894 0.030 2 242 23 23 ARG HG2 H 1.530 0.030 1 243 23 23 ARG HG3 H 1.530 0.030 1 244 23 23 ARG HD2 H 3.248 0.030 1 245 23 23 ARG HD3 H 3.248 0.030 1 246 23 23 ARG HE H 7.597 0.030 1 247 23 23 ARG C C 174.259 0.300 1 248 23 23 ARG CA C 53.339 0.300 1 249 23 23 ARG CB C 31.715 0.300 1 250 23 23 ARG CG C 27.607 0.300 1 251 23 23 ARG CD C 43.636 0.300 1 252 23 23 ARG N N 117.800 0.300 1 253 23 23 ARG NE N 84.828 0.300 1 254 24 24 PRO HA H 4.421 0.030 1 255 24 24 PRO HB2 H 2.576 0.030 2 256 24 24 PRO HB3 H 1.871 0.030 2 257 24 24 PRO HG2 H 2.006 0.030 2 258 24 24 PRO HG3 H 2.119 0.030 2 259 24 24 PRO HD2 H 3.518 0.030 2 260 24 24 PRO HD3 H 3.682 0.030 2 261 24 24 PRO C C 173.933 0.300 1 262 24 24 PRO CA C 62.658 0.300 1 263 24 24 PRO CB C 27.484 0.300 1 264 24 24 PRO CG C 27.127 0.300 1 265 24 24 PRO CD C 50.118 0.300 1 266 25 25 SER H H 9.107 0.030 1 267 25 25 SER HA H 4.413 0.030 1 268 25 25 SER HB2 H 3.539 0.030 2 269 25 25 SER HB3 H 3.741 0.030 2 270 25 25 SER C C 172.361 0.300 1 271 25 25 SER CA C 58.160 0.300 1 272 25 25 SER CB C 65.729 0.300 1 273 25 25 SER N N 121.007 0.300 1 274 26 26 SER H H 8.966 0.030 1 275 26 26 SER HA H 5.034 0.030 1 276 26 26 SER HB2 H 4.619 0.030 2 277 26 26 SER HB3 H 3.805 0.030 2 278 26 26 SER C C 174.572 0.300 1 279 26 26 SER CA C 56.907 0.300 1 280 26 26 SER CB C 68.932 0.300 1 281 26 26 SER N N 119.032 0.300 1 282 27 27 TRP H H 8.513 0.030 1 283 27 27 TRP HA H 4.369 0.030 1 284 27 27 TRP HB2 H 3.175 0.030 2 285 27 27 TRP HB3 H 3.568 0.030 2 286 27 27 TRP HD1 H 7.317 0.030 1 287 27 27 TRP HE1 H 10.126 0.030 1 288 27 27 TRP HE3 H 7.404 0.030 1 289 27 27 TRP HZ2 H 7.303 0.030 1 290 27 27 TRP HZ3 H 7.094 0.030 1 291 27 27 TRP HH2 H 7.173 0.030 1 292 27 27 TRP C C 176.338 0.300 1 293 27 27 TRP CA C 58.227 0.300 1 294 27 27 TRP CB C 27.135 0.300 1 295 27 27 TRP CD1 C 126.270 0.300 1 296 27 27 TRP CE3 C 120.513 0.300 1 297 27 27 TRP CZ2 C 115.803 0.300 1 298 27 27 TRP CZ3 C 122.083 0.300 1 299 27 27 TRP CH2 C 125.066 0.300 1 300 27 27 TRP N N 118.954 0.300 1 301 27 27 TRP NE1 N 132.588 0.300 1 302 28 28 ARG H H 7.009 0.030 1 303 28 28 ARG HA H 3.571 0.030 1 304 28 28 ARG HB2 H 0.653 0.030 2 305 28 28 ARG HB3 H 0.969 0.030 2 306 28 28 ARG HG2 H -0.522 0.030 2 307 28 28 ARG HG3 H 0.041 0.030 2 308 28 28 ARG HD2 H 2.462 0.030 2 309 28 28 ARG HD3 H 2.667 0.030 2 310 28 28 ARG HE H 6.480 0.030 1 311 28 28 ARG CA C 56.888 0.300 1 312 28 28 ARG CB C 30.073 0.300 1 313 28 28 ARG CG C 25.938 0.300 1 314 28 28 ARG CD C 42.513 0.300 1 315 28 28 ARG N N 117.807 0.300 1 316 28 28 ARG NE N 84.275 0.300 1 317 29 29 GLN H H 6.948 0.030 1 318 29 29 GLN HA H 4.263 0.030 1 319 29 29 GLN HB2 H 1.734 0.030 1 320 29 29 GLN HB3 H 1.734 0.030 1 321 29 29 GLN HG2 H 2.080 0.030 1 322 29 29 GLN HG3 H 2.080 0.030 1 323 29 29 GLN HE21 H 6.561 0.030 2 324 29 29 GLN HE22 H 7.421 0.030 2 325 29 29 GLN CA C 55.604 0.300 1 326 29 29 GLN CG C 34.168 0.300 1 327 29 29 GLN N N 118.541 0.300 1 328 29 29 GLN NE2 N 111.180 0.300 1 329 30 30 GLU H H 8.626 0.030 1 330 30 30 GLU HA H 4.044 0.030 1 331 30 30 GLU HB2 H 1.977 0.030 2 332 30 30 GLU HB3 H 2.030 0.030 2 333 30 30 GLU HG2 H 2.255 0.030 1 334 30 30 GLU HG3 H 2.255 0.030 1 335 30 30 GLU C C 176.677 0.300 1 336 30 30 GLU CA C 59.344 0.300 1 337 30 30 GLU CB C 29.860 0.300 1 338 30 30 GLU CG C 36.886 0.300 1 339 31 31 LYS H H 8.031 0.030 1 340 31 31 LYS HA H 4.652 0.030 1 341 31 31 LYS HB2 H 1.667 0.030 1 342 31 31 LYS HB3 H 1.667 0.030 1 343 31 31 LYS HG2 H 1.211 0.030 2 344 31 31 LYS HG3 H 1.355 0.030 2 345 31 31 LYS HD2 H 1.656 0.030 1 346 31 31 LYS HD3 H 1.656 0.030 1 347 31 31 LYS HE2 H 2.942 0.030 1 348 31 31 LYS HE3 H 2.942 0.030 1 349 31 31 LYS C C 174.553 0.300 1 350 31 31 LYS CA C 55.335 0.300 1 351 31 31 LYS CB C 34.066 0.300 1 352 31 31 LYS CG C 24.719 0.300 1 353 31 31 LYS CD C 29.261 0.300 1 354 31 31 LYS CE C 42.287 0.300 1 355 31 31 LYS N N 118.036 0.300 1 356 32 32 ILE H H 7.838 0.030 1 357 32 32 ILE HA H 3.868 0.030 1 358 32 32 ILE HB H 1.265 0.030 1 359 32 32 ILE HG12 H 1.115 0.030 2 360 32 32 ILE HG13 H 1.198 0.030 2 361 32 32 ILE HG2 H 0.543 0.030 1 362 32 32 ILE HD1 H 0.655 0.030 1 363 32 32 ILE C C 175.601 0.300 1 364 32 32 ILE CA C 60.832 0.300 1 365 32 32 ILE CB C 37.384 0.300 1 366 32 32 ILE CG1 C 26.946 0.300 1 367 32 32 ILE CG2 C 16.503 0.300 1 368 32 32 ILE CD1 C 12.640 0.300 1 369 32 32 ILE N N 126.089 0.300 1 370 33 33 THR H H 8.202 0.030 1 371 33 33 THR HA H 4.357 0.030 1 372 33 33 THR HB H 4.424 0.030 1 373 33 33 THR HG2 H 1.060 0.030 1 374 33 33 THR C C 175.329 0.300 1 375 33 33 THR CA C 60.794 0.300 1 376 33 33 THR CB C 69.919 0.300 1 377 33 33 THR CG2 C 21.323 0.300 1 378 33 33 THR N N 116.492 0.300 1 379 34 34 ARG H H 7.551 0.030 1 380 34 34 ARG HA H 4.613 0.030 1 381 34 34 ARG HB2 H 1.984 0.030 2 382 34 34 ARG HB3 H 2.027 0.030 2 383 34 34 ARG HG2 H 1.517 0.030 2 384 34 34 ARG HG3 H 1.640 0.030 2 385 34 34 ARG HD2 H 3.741 0.030 2 386 34 34 ARG HD3 H 2.545 0.030 2 387 34 34 ARG HE H 7.548 0.030 1 388 34 34 ARG C C 174.595 0.300 1 389 34 34 ARG CA C 55.741 0.300 1 390 34 34 ARG CB C 31.038 0.300 1 391 34 34 ARG CG C 28.041 0.300 1 392 34 34 ARG CD C 43.656 0.300 1 393 34 34 ARG N N 123.830 0.300 1 394 34 34 ARG NE N 81.071 0.300 1 395 35 35 THR H H 9.005 0.030 1 396 35 35 THR HA H 4.603 0.030 1 397 35 35 THR HB H 4.828 0.030 1 398 35 35 THR HG2 H 1.415 0.030 1 399 35 35 THR C C 176.481 0.300 1 400 35 35 THR CA C 61.035 0.300 1 401 35 35 THR CB C 71.512 0.300 1 402 35 35 THR CG2 C 22.109 0.300 1 403 35 35 THR N N 113.607 0.300 1 404 36 36 LYS H H 8.855 0.030 1 405 36 36 LYS HA H 3.445 0.030 1 406 36 36 LYS HB2 H 1.118 0.030 2 407 36 36 LYS HB3 H 1.354 0.030 2 408 36 36 LYS HG2 H 0.814 0.030 2 409 36 36 LYS HG3 H 1.008 0.030 2 410 36 36 LYS HD2 H 1.492 0.030 1 411 36 36 LYS HD3 H 1.492 0.030 1 412 36 36 LYS HE2 H 2.806 0.030 1 413 36 36 LYS HE3 H 2.806 0.030 1 414 36 36 LYS C C 177.803 0.300 1 415 36 36 LYS CA C 60.492 0.300 1 416 36 36 LYS CB C 31.968 0.300 1 417 36 36 LYS CG C 24.445 0.300 1 418 36 36 LYS CD C 29.747 0.300 1 419 36 36 LYS CE C 41.763 0.300 1 420 36 36 LYS N N 122.327 0.300 1 421 37 37 GLU H H 8.540 0.030 1 422 37 37 GLU HA H 3.906 0.030 1 423 37 37 GLU HB2 H 1.914 0.030 2 424 37 37 GLU HB3 H 2.063 0.030 2 425 37 37 GLU HG2 H 2.228 0.030 2 426 37 37 GLU HG3 H 2.447 0.030 2 427 37 37 GLU C C 179.811 0.300 1 428 37 37 GLU CA C 60.794 0.300 1 429 37 37 GLU CB C 28.735 0.300 1 430 37 37 GLU CG C 37.401 0.300 1 431 37 37 GLU N N 118.399 0.300 1 432 38 38 GLU H H 7.931 0.030 1 433 38 38 GLU HA H 3.958 0.030 1 434 38 38 GLU HB2 H 1.930 0.030 2 435 38 38 GLU HB3 H 2.408 0.030 2 436 38 38 GLU HG2 H 2.255 0.030 2 437 38 38 GLU HG3 H 2.381 0.030 2 438 38 38 GLU C C 179.928 0.300 1 439 38 38 GLU CA C 59.067 0.300 1 440 38 38 GLU CB C 30.192 0.300 1 441 38 38 GLU CG C 37.600 0.300 1 442 38 38 GLU N N 121.700 0.300 1 443 39 39 ALA H H 8.668 0.030 1 444 39 39 ALA HA H 4.004 0.030 1 445 39 39 ALA HB H 1.437 0.030 1 446 39 39 ALA C C 178.060 0.300 1 447 39 39 ALA CA C 55.048 0.300 1 448 39 39 ALA CB C 18.831 0.300 1 449 39 39 ALA N N 122.111 0.300 1 450 40 40 LEU H H 8.188 0.030 1 451 40 40 LEU HA H 3.897 0.030 1 452 40 40 LEU HB2 H 1.463 0.030 2 453 40 40 LEU HB3 H 2.020 0.030 2 454 40 40 LEU HG H 1.675 0.030 1 455 40 40 LEU HD1 H 1.016 0.030 2 456 40 40 LEU HD2 H 1.089 0.030 2 457 40 40 LEU C C 177.830 0.300 1 458 40 40 LEU CA C 57.513 0.300 1 459 40 40 LEU CB C 41.539 0.300 1 460 40 40 LEU CG C 26.920 0.300 1 461 40 40 LEU CD1 C 22.965 0.300 2 462 40 40 LEU CD2 C 25.820 0.300 2 463 40 40 LEU N N 120.053 0.300 1 464 41 41 GLU H H 7.714 0.030 1 465 41 41 GLU HA H 4.048 0.030 1 466 41 41 GLU HB2 H 2.066 0.030 1 467 41 41 GLU HB3 H 2.066 0.030 1 468 41 41 GLU HG2 H 2.199 0.030 2 469 41 41 GLU HG3 H 2.317 0.030 2 470 41 41 GLU C C 180.329 0.300 1 471 41 41 GLU CA C 59.576 0.300 1 472 41 41 GLU CB C 29.473 0.300 1 473 41 41 GLU CG C 36.108 0.300 1 474 41 41 GLU N N 119.365 0.300 1 475 42 42 LEU H H 7.770 0.030 1 476 42 42 LEU HA H 3.652 0.030 1 477 42 42 LEU HB2 H 1.024 0.030 2 478 42 42 LEU HB3 H 1.938 0.030 2 479 42 42 LEU HG H 1.539 0.030 1 480 42 42 LEU HD1 H 0.818 0.030 2 481 42 42 LEU HD2 H 0.666 0.030 2 482 42 42 LEU C C 178.662 0.300 1 483 42 42 LEU CA C 57.765 0.300 1 484 42 42 LEU CB C 41.674 0.300 1 485 42 42 LEU CG C 26.966 0.300 1 486 42 42 LEU CD1 C 25.367 0.300 2 487 42 42 LEU CD2 C 22.840 0.300 2 488 42 42 LEU N N 121.258 0.300 1 489 43 43 ILE H H 8.085 0.030 1 490 43 43 ILE HA H 3.659 0.030 1 491 43 43 ILE HB H 2.303 0.030 1 492 43 43 ILE HG12 H 1.210 0.030 2 493 43 43 ILE HG13 H 1.532 0.030 2 494 43 43 ILE HG2 H 0.797 0.030 1 495 43 43 ILE HD1 H 0.742 0.030 1 496 43 43 ILE C C 177.459 0.300 1 497 43 43 ILE CA C 62.678 0.300 1 498 43 43 ILE CB C 35.551 0.300 1 499 43 43 ILE CG1 C 27.329 0.300 1 500 43 43 ILE CG2 C 16.624 0.300 1 501 43 43 ILE CD1 C 10.798 0.300 1 502 43 43 ILE N N 120.256 0.300 1 503 44 44 ASN H H 8.714 0.030 1 504 44 44 ASN HA H 4.528 0.030 1 505 44 44 ASN HB2 H 2.663 0.030 2 506 44 44 ASN HB3 H 2.794 0.030 2 507 44 44 ASN HD21 H 6.592 0.030 2 508 44 44 ASN HD22 H 7.283 0.030 2 509 44 44 ASN C C 179.124 0.300 1 510 44 44 ASN CA C 55.970 0.300 1 511 44 44 ASN CB C 37.723 0.300 1 512 44 44 ASN N N 119.010 0.300 1 513 44 44 ASN ND2 N 109.954 0.300 1 514 45 45 GLY H H 7.959 0.030 1 515 45 45 GLY HA2 H 3.857 0.030 1 516 45 45 GLY HA3 H 3.857 0.030 1 517 45 45 GLY C C 176.795 0.300 1 518 45 45 GLY CA C 47.067 0.300 1 519 45 45 GLY N N 110.136 0.300 1 520 46 46 TYR H H 8.102 0.030 1 521 46 46 TYR HA H 4.417 0.030 1 522 46 46 TYR HB2 H 2.840 0.030 2 523 46 46 TYR HB3 H 3.150 0.030 2 524 46 46 TYR HD1 H 6.633 0.030 1 525 46 46 TYR HD2 H 6.633 0.030 1 526 46 46 TYR HE1 H 6.172 0.030 1 527 46 46 TYR HE2 H 6.172 0.030 1 528 46 46 TYR C C 178.145 0.300 1 529 46 46 TYR CA C 58.781 0.300 1 530 46 46 TYR CB C 35.978 0.300 1 531 46 46 TYR CD1 C 131.346 0.300 1 532 46 46 TYR CD2 C 131.346 0.300 1 533 46 46 TYR CE1 C 117.216 0.300 1 534 46 46 TYR CE2 C 117.216 0.300 1 535 46 46 TYR N N 123.096 0.300 1 536 47 47 ILE H H 8.649 0.030 1 537 47 47 ILE HA H 3.520 0.030 1 538 47 47 ILE HB H 2.074 0.030 1 539 47 47 ILE HG12 H 1.026 0.030 2 540 47 47 ILE HG13 H 2.100 0.030 2 541 47 47 ILE HG2 H 0.984 0.030 1 542 47 47 ILE HD1 H 0.996 0.030 1 543 47 47 ILE C C 177.914 0.300 1 544 47 47 ILE CA C 67.052 0.300 1 545 47 47 ILE CB C 38.304 0.300 1 546 47 47 ILE CG1 C 30.747 0.300 1 547 47 47 ILE CG2 C 17.260 0.300 1 548 47 47 ILE CD1 C 14.119 0.300 1 549 47 47 ILE N N 118.940 0.300 1 550 48 48 GLN H H 7.771 0.030 1 551 48 48 GLN HA H 4.040 0.030 1 552 48 48 GLN HB2 H 2.229 0.030 2 553 48 48 GLN HB3 H 2.260 0.030 2 554 48 48 GLN HG2 H 2.506 0.030 1 555 48 48 GLN HG3 H 2.506 0.030 1 556 48 48 GLN HE21 H 6.900 0.030 2 557 48 48 GLN HE22 H 7.464 0.030 2 558 48 48 GLN C C 179.275 0.300 1 559 48 48 GLN CA C 59.303 0.300 1 560 48 48 GLN CB C 28.119 0.300 1 561 48 48 GLN CG C 33.611 0.300 1 562 48 48 GLN N N 117.449 0.300 1 563 48 48 GLN NE2 N 112.095 0.300 1 564 49 49 LYS H H 8.063 0.030 1 565 49 49 LYS HA H 4.098 0.030 1 566 49 49 LYS HB2 H 1.658 0.030 2 567 49 49 LYS HB3 H 2.111 0.030 2 568 49 49 LYS HG2 H 1.565 0.030 2 569 49 49 LYS HG3 H 1.722 0.030 2 570 49 49 LYS HD2 H 1.574 0.030 2 571 49 49 LYS HD3 H 1.717 0.030 2 572 49 49 LYS HE2 H 2.951 0.030 1 573 49 49 LYS HE3 H 2.951 0.030 1 574 49 49 LYS C C 178.332 0.300 1 575 49 49 LYS CA C 59.636 0.300 1 576 49 49 LYS CB C 33.636 0.300 1 577 49 49 LYS CG C 25.899 0.300 1 578 49 49 LYS CD C 29.857 0.300 1 579 49 49 LYS CE C 42.234 0.300 1 580 49 49 LYS N N 120.158 0.300 1 581 50 50 ILE H H 8.172 0.030 1 582 50 50 ILE HA H 4.306 0.030 1 583 50 50 ILE HB H 1.823 0.030 1 584 50 50 ILE HG12 H 1.794 0.030 2 585 50 50 ILE HG13 H 0.652 0.030 2 586 50 50 ILE HG2 H 1.142 0.030 1 587 50 50 ILE HD1 H 0.792 0.030 1 588 50 50 ILE C C 181.252 0.300 1 589 50 50 ILE CA C 63.971 0.300 1 590 50 50 ILE CB C 38.957 0.300 1 591 50 50 ILE CG1 C 29.522 0.300 1 592 50 50 ILE CG2 C 18.275 0.300 1 593 50 50 ILE CD1 C 14.854 0.300 1 594 50 50 ILE N N 120.002 0.300 1 595 51 51 LYS H H 9.041 0.030 1 596 51 51 LYS HA H 4.103 0.030 1 597 51 51 LYS HB2 H 1.909 0.030 2 598 51 51 LYS HB3 H 1.941 0.030 2 599 51 51 LYS HG2 H 1.501 0.030 2 600 51 51 LYS HG3 H 1.718 0.030 2 601 51 51 LYS HD2 H 1.681 0.030 1 602 51 51 LYS HD3 H 1.681 0.030 1 603 51 51 LYS HE2 H 2.969 0.030 1 604 51 51 LYS HE3 H 2.969 0.030 1 605 51 51 LYS C C 178.962 0.300 1 606 51 51 LYS CA C 59.792 0.300 1 607 51 51 LYS CB C 32.645 0.300 1 608 51 51 LYS CG C 26.045 0.300 1 609 51 51 LYS CD C 29.511 0.300 1 610 51 51 LYS CE C 41.998 0.300 1 611 51 51 LYS N N 121.152 0.300 1 612 52 52 SER H H 8.138 0.030 1 613 52 52 SER HA H 4.434 0.030 1 614 52 52 SER HB2 H 4.067 0.030 2 615 52 52 SER HB3 H 4.119 0.030 2 616 52 52 SER C C 175.674 0.300 1 617 52 52 SER CA C 59.447 0.300 1 618 52 52 SER CB C 64.114 0.300 1 619 52 52 SER N N 111.462 0.300 1 620 53 53 GLY H H 7.827 0.030 1 621 53 53 GLY HA2 H 3.945 0.030 2 622 53 53 GLY HA3 H 4.255 0.030 2 623 53 53 GLY C C 174.476 0.300 1 624 53 53 GLY CA C 45.403 0.300 1 625 53 53 GLY N N 110.247 0.300 1 626 54 54 GLU H H 8.256 0.030 1 627 54 54 GLU HA H 4.043 0.030 1 628 54 54 GLU HB2 H 2.054 0.030 1 629 54 54 GLU HB3 H 2.054 0.030 1 630 54 54 GLU HG2 H 2.238 0.030 2 631 54 54 GLU HG3 H 2.364 0.030 2 632 54 54 GLU C C 176.721 0.300 1 633 54 54 GLU CA C 58.947 0.300 1 634 54 54 GLU CB C 31.038 0.300 1 635 54 54 GLU CG C 36.860 0.300 1 636 54 54 GLU N N 121.699 0.300 1 637 55 55 GLU H H 7.375 0.030 1 638 55 55 GLU HA H 4.650 0.030 1 639 55 55 GLU HB2 H 1.325 0.030 2 640 55 55 GLU HB3 H 1.978 0.030 2 641 55 55 GLU HG2 H 2.226 0.030 1 642 55 55 GLU HG3 H 2.226 0.030 1 643 55 55 GLU C C 174.298 0.300 1 644 55 55 GLU CA C 54.207 0.300 1 645 55 55 GLU CB C 34.290 0.300 1 646 55 55 GLU CG C 35.942 0.300 1 647 55 55 GLU N N 114.183 0.300 1 648 56 56 ASP H H 8.397 0.030 1 649 56 56 ASP HA H 4.890 0.030 1 650 56 56 ASP HB2 H 2.716 0.030 2 651 56 56 ASP HB3 H 2.935 0.030 2 652 56 56 ASP C C 175.654 0.300 1 653 56 56 ASP CA C 52.537 0.300 1 654 56 56 ASP CB C 43.139 0.300 1 655 56 56 ASP N N 118.789 0.300 1 656 57 57 PHE H H 9.088 0.030 1 657 57 57 PHE HA H 3.616 0.030 1 658 57 57 PHE HB2 H 3.042 0.030 2 659 57 57 PHE HB3 H 3.156 0.030 2 660 57 57 PHE HD1 H 7.051 0.030 1 661 57 57 PHE HD2 H 7.051 0.030 1 662 57 57 PHE HE1 H 6.888 0.030 1 663 57 57 PHE HE2 H 6.888 0.030 1 664 57 57 PHE HZ H 6.937 0.030 1 665 57 57 PHE C C 176.759 0.300 1 666 57 57 PHE CA C 62.786 0.300 1 667 57 57 PHE CB C 40.431 0.300 1 668 57 57 PHE CD1 C 132.122 0.300 1 669 57 57 PHE CD2 C 132.122 0.300 1 670 57 57 PHE CE1 C 130.109 0.300 1 671 57 57 PHE CE2 C 130.109 0.300 1 672 57 57 PHE CZ C 129.550 0.300 1 673 57 57 PHE N N 122.541 0.300 1 674 58 58 GLU H H 8.984 0.030 1 675 58 58 GLU HA H 3.894 0.030 1 676 58 58 GLU HB2 H 2.059 0.030 2 677 58 58 GLU HB3 H 2.232 0.030 2 678 58 58 GLU HG2 H 2.617 0.030 1 679 58 58 GLU HG3 H 2.617 0.030 1 680 58 58 GLU C C 179.101 0.300 1 681 58 58 GLU CA C 60.550 0.300 1 682 58 58 GLU CB C 29.778 0.300 1 683 58 58 GLU CG C 37.827 0.300 1 684 58 58 GLU N N 116.448 0.300 1 685 59 59 SER H H 8.036 0.030 1 686 59 59 SER HA H 4.163 0.030 1 687 59 59 SER HB2 H 3.951 0.030 2 688 59 59 SER HB3 H 4.024 0.030 2 689 59 59 SER C C 178.044 0.300 1 690 59 59 SER CA C 61.318 0.300 1 691 59 59 SER CB C 62.728 0.300 1 692 59 59 SER N N 115.887 0.300 1 693 60 60 LEU H H 7.699 0.030 1 694 60 60 LEU HA H 3.991 0.030 1 695 60 60 LEU HB2 H 0.745 0.030 2 696 60 60 LEU HB3 H 1.487 0.030 2 697 60 60 LEU HG H 1.589 0.030 1 698 60 60 LEU HD1 H 0.647 0.030 2 699 60 60 LEU HD2 H 0.713 0.030 2 700 60 60 LEU C C 178.891 0.300 1 701 60 60 LEU CA C 57.529 0.300 1 702 60 60 LEU CB C 41.601 0.300 1 703 60 60 LEU CG C 26.406 0.300 1 704 60 60 LEU CD1 C 26.565 0.300 2 705 60 60 LEU CD2 C 23.150 0.300 2 706 60 60 LEU N N 120.850 0.300 1 707 61 61 ALA H H 8.798 0.030 1 708 61 61 ALA HA H 3.640 0.030 1 709 61 61 ALA HB H 1.033 0.030 1 710 61 61 ALA C C 178.871 0.300 1 711 61 61 ALA CA C 55.475 0.300 1 712 61 61 ALA CB C 16.934 0.300 1 713 61 61 ALA N N 122.332 0.300 1 714 62 62 SER H H 7.690 0.030 1 715 62 62 SER HA H 4.520 0.030 1 716 62 62 SER HB2 H 3.870 0.030 2 717 62 62 SER HB3 H 3.962 0.030 2 718 62 62 SER C C 174.859 0.300 1 719 62 62 SER CA C 60.850 0.300 1 720 62 62 SER CB C 63.760 0.300 1 721 62 62 SER N N 108.719 0.300 1 722 63 63 GLN H H 6.904 0.030 1 723 63 63 GLN HA H 4.180 0.030 1 724 63 63 GLN HB2 H 0.842 0.030 2 725 63 63 GLN HB3 H 1.152 0.030 2 726 63 63 GLN HG2 H 1.660 0.030 2 727 63 63 GLN HG3 H 2.122 0.030 2 728 63 63 GLN HE21 H 6.762 0.030 2 729 63 63 GLN HE22 H 6.959 0.030 2 730 63 63 GLN C C 177.588 0.300 1 731 63 63 GLN CA C 57.603 0.300 1 732 63 63 GLN CB C 31.370 0.300 1 733 63 63 GLN CG C 34.681 0.300 1 734 63 63 GLN N N 115.237 0.300 1 735 63 63 GLN NE2 N 111.149 0.300 1 736 64 64 PHE H H 8.194 0.030 1 737 64 64 PHE HA H 4.750 0.030 1 738 64 64 PHE HB2 H 2.156 0.030 2 739 64 64 PHE HB3 H 3.372 0.030 2 740 64 64 PHE HD1 H 6.977 0.030 1 741 64 64 PHE HD2 H 6.977 0.030 1 742 64 64 PHE HE1 H 7.203 0.030 1 743 64 64 PHE HE2 H 7.203 0.030 1 744 64 64 PHE HZ H 7.192 0.030 1 745 64 64 PHE C C 175.010 0.300 1 746 64 64 PHE CA C 57.460 0.300 1 747 64 64 PHE CB C 41.123 0.300 1 748 64 64 PHE CD1 C 131.989 0.300 1 749 64 64 PHE CD2 C 131.989 0.300 1 750 64 64 PHE CE1 C 130.611 0.300 1 751 64 64 PHE CE2 C 130.611 0.300 1 752 64 64 PHE CZ C 129.155 0.300 1 753 64 64 PHE N N 112.943 0.300 1 754 65 65 SER H H 7.787 0.030 1 755 65 65 SER HA H 4.765 0.030 1 756 65 65 SER HB2 H 3.923 0.030 2 757 65 65 SER HB3 H 4.478 0.030 2 758 65 65 SER C C 175.816 0.300 1 759 65 65 SER CA C 57.070 0.300 1 760 65 65 SER CB C 65.795 0.300 1 761 65 65 SER N N 111.043 0.300 1 762 66 66 ASP H H 9.942 0.030 1 763 66 66 ASP HA H 4.586 0.030 1 764 66 66 ASP HB2 H 2.235 0.030 2 765 66 66 ASP HB3 H 2.716 0.030 2 766 66 66 ASP C C 175.634 0.300 1 767 66 66 ASP CA C 56.469 0.300 1 768 66 66 ASP CB C 43.895 0.300 1 769 66 66 ASP N N 124.734 0.300 1 770 67 67 ALA H H 8.089 0.030 1 771 67 67 ALA HA H 4.794 0.030 1 772 67 67 ALA HB H 1.557 0.030 1 773 67 67 ALA C C 178.760 0.300 1 774 67 67 ALA CA C 51.658 0.300 1 775 67 67 ALA CB C 21.521 0.300 1 776 67 67 ALA N N 122.003 0.300 1 777 68 68 SER H H 9.520 0.030 1 778 68 68 SER HA H 4.398 0.030 1 779 68 68 SER HB2 H 4.037 0.030 1 780 68 68 SER HB3 H 4.037 0.030 1 781 68 68 SER CA C 62.363 0.300 1 782 68 68 SER CB C 62.517 0.300 1 783 68 68 SER N N 118.905 0.300 1 784 69 69 SER HA H 4.369 0.030 1 785 69 69 SER HB2 H 4.009 0.030 1 786 69 69 SER HB3 H 4.009 0.030 1 787 69 69 SER C C 176.777 0.300 1 788 69 69 SER CA C 58.793 0.300 1 789 69 69 SER CB C 62.940 0.300 1 790 70 70 ALA H H 8.231 0.030 1 791 70 70 ALA HA H 3.822 0.030 1 792 70 70 ALA HB H 1.705 0.030 1 793 70 70 ALA C C 180.065 0.300 1 794 70 70 ALA CA C 56.659 0.300 1 795 70 70 ALA CB C 19.870 0.300 1 796 70 70 ALA N N 131.355 0.300 1 797 71 71 LYS H H 7.177 0.030 1 798 71 71 LYS HA H 3.983 0.030 1 799 71 71 LYS HB2 H 1.713 0.030 1 800 71 71 LYS HB3 H 1.713 0.030 1 801 71 71 LYS HG2 H 1.193 0.030 2 802 71 71 LYS HG3 H 1.265 0.030 2 803 71 71 LYS HD2 H 1.466 0.030 1 804 71 71 LYS HD3 H 1.466 0.030 1 805 71 71 LYS HE2 H 2.583 0.030 2 806 71 71 LYS HE3 H 2.716 0.030 2 807 71 71 LYS C C 176.620 0.300 1 808 71 71 LYS CA C 57.805 0.300 1 809 71 71 LYS CB C 31.630 0.300 1 810 71 71 LYS CG C 24.406 0.300 1 811 71 71 LYS CD C 28.717 0.300 1 812 71 71 LYS CE C 41.893 0.300 1 813 71 71 LYS N N 114.051 0.300 1 814 72 72 ALA H H 7.567 0.030 1 815 72 72 ALA HA H 4.713 0.030 1 816 72 72 ALA HB H 1.478 0.030 1 817 72 72 ALA C C 177.387 0.300 1 818 72 72 ALA CA C 50.764 0.300 1 819 72 72 ALA CB C 18.406 0.300 1 820 72 72 ALA N N 124.034 0.300 1 821 73 73 ARG H H 8.120 0.030 1 822 73 73 ARG HA H 3.695 0.030 1 823 73 73 ARG HB2 H 2.175 0.030 2 824 73 73 ARG HB3 H 2.052 0.030 2 825 73 73 ARG HG2 H 1.523 0.030 1 826 73 73 ARG HG3 H 1.523 0.030 1 827 73 73 ARG HD2 H 3.163 0.030 2 828 73 73 ARG HD3 H 3.221 0.030 2 829 73 73 ARG HE H 7.295 0.030 1 830 73 73 ARG C C 174.924 0.300 1 831 73 73 ARG CA C 57.609 0.300 1 832 73 73 ARG CB C 26.882 0.300 1 833 73 73 ARG CG C 27.540 0.300 1 834 73 73 ARG CD C 43.562 0.300 1 835 73 73 ARG N N 115.735 0.300 1 836 73 73 ARG NE N 84.178 0.300 1 837 74 74 GLY H H 8.252 0.030 1 838 74 74 GLY HA2 H 3.728 0.030 2 839 74 74 GLY HA3 H 4.438 0.030 2 840 74 74 GLY C C 174.327 0.300 1 841 74 74 GLY CA C 45.038 0.300 1 842 74 74 GLY N N 102.869 0.300 1 843 75 75 ASP H H 7.258 0.030 1 844 75 75 ASP HA H 4.813 0.030 1 845 75 75 ASP HB2 H 2.871 0.030 1 846 75 75 ASP HB3 H 2.871 0.030 1 847 75 75 ASP C C 175.625 0.300 1 848 75 75 ASP CA C 55.832 0.300 1 849 75 75 ASP CB C 42.048 0.300 1 850 75 75 ASP N N 119.671 0.300 1 851 76 76 LEU H H 8.817 0.030 1 852 76 76 LEU HA H 4.482 0.030 1 853 76 76 LEU HB2 H 2.022 0.030 2 854 76 76 LEU HB3 H 1.523 0.030 2 855 76 76 LEU HG H 1.754 0.030 1 856 76 76 LEU HD1 H 0.368 0.030 2 857 76 76 LEU HD2 H 0.638 0.030 2 858 76 76 LEU C C 178.868 0.300 1 859 76 76 LEU CA C 54.657 0.300 1 860 76 76 LEU CB C 44.132 0.300 1 861 76 76 LEU CG C 26.563 0.300 1 862 76 76 LEU CD1 C 26.482 0.300 2 863 76 76 LEU CD2 C 23.753 0.300 2 864 76 76 LEU N N 125.808 0.300 1 865 77 77 GLY H H 8.301 0.030 1 866 77 77 GLY HA2 H 3.611 0.030 2 867 77 77 GLY HA3 H 4.277 0.030 2 868 77 77 GLY C C 171.095 0.300 1 869 77 77 GLY CA C 44.706 0.300 1 870 77 77 GLY N N 108.673 0.300 1 871 78 78 ALA H H 8.135 0.030 1 872 78 78 ALA HA H 5.249 0.030 1 873 78 78 ALA HB H 1.144 0.030 1 874 78 78 ALA C C 178.988 0.300 1 875 78 78 ALA CA C 50.520 0.300 1 876 78 78 ALA CB C 20.113 0.300 1 877 78 78 ALA N N 119.402 0.300 1 878 79 79 PHE H H 8.983 0.030 1 879 79 79 PHE HA H 5.092 0.030 1 880 79 79 PHE HB2 H 3.167 0.030 1 881 79 79 PHE HB3 H 3.167 0.030 1 882 79 79 PHE HD1 H 7.281 0.030 1 883 79 79 PHE HD2 H 7.281 0.030 1 884 79 79 PHE HE1 H 7.345 0.030 1 885 79 79 PHE HE2 H 7.345 0.030 1 886 79 79 PHE HZ H 7.130 0.030 1 887 79 79 PHE C C 172.787 0.300 1 888 79 79 PHE CA C 56.291 0.300 1 889 79 79 PHE CB C 41.104 0.300 1 890 79 79 PHE CD1 C 134.087 0.300 1 891 79 79 PHE CD2 C 134.087 0.300 1 892 79 79 PHE CE1 C 129.819 0.300 1 893 79 79 PHE CE2 C 129.819 0.300 1 894 79 79 PHE CZ C 129.711 0.300 1 895 79 79 PHE N N 118.188 0.300 1 896 80 80 SER H H 8.454 0.030 1 897 80 80 SER HA H 5.369 0.030 1 898 80 80 SER HB2 H 3.987 0.030 2 899 80 80 SER HB3 H 4.084 0.030 2 900 80 80 SER C C 175.111 0.300 1 901 80 80 SER CA C 56.722 0.300 1 902 80 80 SER CB C 66.556 0.300 1 903 80 80 SER N N 113.879 0.300 1 904 81 81 ARG H H 8.880 0.030 1 905 81 81 ARG HA H 3.959 0.030 1 906 81 81 ARG HB2 H 1.545 0.030 2 907 81 81 ARG HB3 H 1.602 0.030 2 908 81 81 ARG HG2 H 0.607 0.030 2 909 81 81 ARG HG3 H 1.038 0.030 2 910 81 81 ARG HD2 H 2.716 0.030 1 911 81 81 ARG HD3 H 2.716 0.030 1 912 81 81 ARG HE H 7.545 0.030 1 913 81 81 ARG C C 177.859 0.300 1 914 81 81 ARG CA C 58.724 0.300 1 915 81 81 ARG CB C 30.161 0.300 1 916 81 81 ARG CG C 28.999 0.300 1 917 81 81 ARG CD C 43.412 0.300 1 918 81 81 ARG N N 121.354 0.300 1 919 81 81 ARG NE N 85.391 0.300 1 920 82 82 GLY H H 10.334 0.030 1 921 82 82 GLY HA2 H 4.364 0.030 2 922 82 82 GLY HA3 H 3.807 0.030 2 923 82 82 GLY C C 174.551 0.300 1 924 82 82 GLY CA C 45.312 0.300 1 925 82 82 GLY N N 112.647 0.300 1 926 83 83 GLN H H 7.916 0.030 1 927 83 83 GLN HA H 4.435 0.030 1 928 83 83 GLN HB2 H 2.135 0.030 2 929 83 83 GLN HB3 H 2.283 0.030 2 930 83 83 GLN HG2 H 2.333 0.030 2 931 83 83 GLN HG3 H 2.397 0.030 2 932 83 83 GLN HE21 H 7.018 0.030 2 933 83 83 GLN HE22 H 7.577 0.030 2 934 83 83 GLN C C 176.191 0.300 1 935 83 83 GLN CA C 57.944 0.300 1 936 83 83 GLN CB C 31.811 0.300 1 937 83 83 GLN CG C 34.972 0.300 1 938 83 83 GLN N N 119.023 0.300 1 939 83 83 GLN NE2 N 112.186 0.300 1 940 84 84 MET H H 9.090 0.030 1 941 84 84 MET HA H 4.615 0.030 1 942 84 84 MET HB2 H 1.715 0.030 2 943 84 84 MET HB3 H 1.840 0.030 2 944 84 84 MET HG2 H 1.384 0.030 1 945 84 84 MET HG3 H 1.384 0.030 1 946 84 84 MET HE H 1.210 0.030 1 947 84 84 MET C C 175.569 0.300 1 948 84 84 MET CA C 52.365 0.300 1 949 84 84 MET CB C 33.221 0.300 1 950 84 84 MET CG C 33.017 0.300 1 951 84 84 MET CE C 17.700 0.300 1 952 84 84 MET N N 118.314 0.300 1 953 85 85 GLN H H 8.372 0.030 1 954 85 85 GLN HA H 4.207 0.030 1 955 85 85 GLN HB2 H 1.996 0.030 2 956 85 85 GLN HB3 H 2.247 0.030 2 957 85 85 GLN HG2 H 2.587 0.030 1 958 85 85 GLN HG3 H 2.587 0.030 1 959 85 85 GLN HE21 H 7.106 0.030 2 960 85 85 GLN HE22 H 7.651 0.030 2 961 85 85 GLN C C 178.652 0.300 1 962 85 85 GLN CA C 57.118 0.300 1 963 85 85 GLN CB C 29.769 0.300 1 964 85 85 GLN CG C 34.773 0.300 1 965 85 85 GLN N N 118.429 0.300 1 966 85 85 GLN NE2 N 112.459 0.300 1 967 86 86 LYS H H 9.161 0.030 1 968 86 86 LYS HA H 4.214 0.030 1 969 86 86 LYS HB2 H 1.970 0.030 2 970 86 86 LYS HB3 H 2.090 0.030 2 971 86 86 LYS HG2 H 1.467 0.030 2 972 86 86 LYS HG3 H 1.540 0.030 2 973 86 86 LYS HD2 H 1.657 0.030 2 974 86 86 LYS HD3 H 1.792 0.030 2 975 86 86 LYS HE2 H 3.040 0.030 2 976 86 86 LYS HE3 H 3.076 0.030 2 977 86 86 LYS C C 174.073 0.300 1 978 86 86 LYS CA C 61.299 0.300 1 979 86 86 LYS CB C 30.126 0.300 1 980 86 86 LYS CG C 24.658 0.300 1 981 86 86 LYS CD C 28.582 0.300 1 982 86 86 LYS CE C 42.293 0.300 1 983 86 86 LYS N N 126.024 0.300 1 984 87 87 PRO HA H 4.559 0.030 1 985 87 87 PRO HB2 H 2.578 0.030 2 986 87 87 PRO HB3 H 1.809 0.030 2 987 87 87 PRO HG2 H 2.252 0.030 2 988 87 87 PRO HG3 H 2.278 0.030 2 989 87 87 PRO HD2 H 3.692 0.030 2 990 87 87 PRO HD3 H 3.930 0.030 2 991 87 87 PRO C C 180.095 0.300 1 992 87 87 PRO CA C 65.859 0.300 1 993 87 87 PRO CB C 31.211 0.300 1 994 87 87 PRO CG C 29.191 0.300 1 995 87 87 PRO CD C 49.841 0.300 1 996 88 88 PHE H H 7.049 0.030 1 997 88 88 PHE HA H 3.674 0.030 1 998 88 88 PHE HB2 H 2.452 0.030 2 999 88 88 PHE HB3 H 3.362 0.030 2 1000 88 88 PHE HD1 H 6.085 0.030 1 1001 88 88 PHE HD2 H 6.085 0.030 1 1002 88 88 PHE HE1 H 6.834 0.030 1 1003 88 88 PHE HE2 H 6.834 0.030 1 1004 88 88 PHE HZ H 6.554 0.030 1 1005 88 88 PHE C C 178.226 0.300 1 1006 88 88 PHE CA C 60.717 0.300 1 1007 88 88 PHE CB C 40.573 0.300 1 1008 88 88 PHE CD1 C 130.358 0.300 1 1009 88 88 PHE CD2 C 130.358 0.300 1 1010 88 88 PHE CE1 C 131.580 0.300 1 1011 88 88 PHE CE2 C 131.580 0.300 1 1012 88 88 PHE CZ C 129.094 0.300 1 1013 88 88 PHE N N 116.473 0.300 1 1014 89 89 GLU H H 8.708 0.030 1 1015 89 89 GLU HA H 4.089 0.030 1 1016 89 89 GLU HB2 H 2.344 0.030 1 1017 89 89 GLU HB3 H 2.344 0.030 1 1018 89 89 GLU HG2 H 2.262 0.030 2 1019 89 89 GLU HG3 H 2.465 0.030 2 1020 89 89 GLU C C 177.541 0.300 1 1021 89 89 GLU CA C 60.480 0.300 1 1022 89 89 GLU CB C 30.703 0.300 1 1023 89 89 GLU CG C 37.600 0.300 1 1024 89 89 GLU N N 122.856 0.300 1 1025 90 90 ASP H H 9.218 0.030 1 1026 90 90 ASP HA H 4.447 0.030 1 1027 90 90 ASP HB2 H 2.606 0.030 2 1028 90 90 ASP HB3 H 2.676 0.030 2 1029 90 90 ASP C C 179.309 0.300 1 1030 90 90 ASP CA C 57.442 0.300 1 1031 90 90 ASP CB C 39.647 0.300 1 1032 90 90 ASP N N 119.009 0.300 1 1033 91 91 ALA H H 7.136 0.030 1 1034 91 91 ALA HA H 4.160 0.030 1 1035 91 91 ALA HB H 1.342 0.030 1 1036 91 91 ALA C C 179.584 0.300 1 1037 91 91 ALA CA C 54.570 0.300 1 1038 91 91 ALA CB C 20.070 0.300 1 1039 91 91 ALA N N 118.990 0.300 1 1040 92 92 SER H H 7.870 0.030 1 1041 92 92 SER HA H 4.063 0.030 1 1042 92 92 SER HB2 H 3.568 0.030 2 1043 92 92 SER HB3 H 3.858 0.030 2 1044 92 92 SER C C 174.753 0.300 1 1045 92 92 SER CA C 63.586 0.300 1 1046 92 92 SER CB C 63.521 0.300 1 1047 92 92 SER N N 113.786 0.300 1 1048 93 93 PHE H H 8.252 0.030 1 1049 93 93 PHE HA H 3.855 0.030 1 1050 93 93 PHE HB2 H 2.910 0.030 2 1051 93 93 PHE HB3 H 3.032 0.030 2 1052 93 93 PHE HD1 H 7.451 0.030 1 1053 93 93 PHE HD2 H 7.451 0.030 1 1054 93 93 PHE HE1 H 7.070 0.030 1 1055 93 93 PHE HE2 H 7.070 0.030 1 1056 93 93 PHE HZ H 7.187 0.030 1 1057 93 93 PHE C C 175.866 0.300 1 1058 93 93 PHE CA C 61.395 0.300 1 1059 93 93 PHE CB C 38.992 0.300 1 1060 93 93 PHE CD1 C 131.586 0.300 1 1061 93 93 PHE CD2 C 131.586 0.300 1 1062 93 93 PHE CE1 C 131.016 0.300 1 1063 93 93 PHE CE2 C 131.016 0.300 1 1064 93 93 PHE CZ C 129.726 0.300 1 1065 93 93 PHE N N 115.093 0.300 1 1066 94 94 ALA H H 6.981 0.030 1 1067 94 94 ALA HA H 4.429 0.030 1 1068 94 94 ALA HB H 1.482 0.030 1 1069 94 94 ALA C C 177.936 0.300 1 1070 94 94 ALA CA C 52.142 0.300 1 1071 94 94 ALA CB C 19.669 0.300 1 1072 94 94 ALA N N 119.051 0.300 1 1073 95 95 LEU H H 6.925 0.030 1 1074 95 95 LEU HA H 4.253 0.030 1 1075 95 95 LEU HB2 H 1.504 0.030 2 1076 95 95 LEU HB3 H 1.748 0.030 2 1077 95 95 LEU HG H 2.110 0.030 1 1078 95 95 LEU HD1 H 0.805 0.030 2 1079 95 95 LEU HD2 H 0.545 0.030 2 1080 95 95 LEU C C 177.910 0.300 1 1081 95 95 LEU CA C 54.658 0.300 1 1082 95 95 LEU CB C 43.037 0.300 1 1083 95 95 LEU CG C 25.612 0.300 1 1084 95 95 LEU CD1 C 26.315 0.300 2 1085 95 95 LEU CD2 C 22.163 0.300 2 1086 95 95 LEU N N 119.867 0.300 1 1087 96 96 ARG H H 8.844 0.030 1 1088 96 96 ARG HA H 4.372 0.030 1 1089 96 96 ARG HB2 H 1.570 0.030 2 1090 96 96 ARG HB3 H 1.889 0.030 2 1091 96 96 ARG HG2 H 1.716 0.030 1 1092 96 96 ARG HG3 H 1.716 0.030 1 1093 96 96 ARG HD2 H 3.186 0.030 1 1094 96 96 ARG HD3 H 3.186 0.030 1 1095 96 96 ARG HE H 7.241 0.030 1 1096 96 96 ARG C C 177.029 0.300 1 1097 96 96 ARG CA C 55.105 0.300 1 1098 96 96 ARG CB C 30.889 0.300 1 1099 96 96 ARG CG C 27.862 0.300 1 1100 96 96 ARG CD C 43.141 0.300 1 1101 96 96 ARG N N 122.114 0.300 1 1102 96 96 ARG NE N 84.870 0.300 1 1103 97 97 THR H H 8.546 0.030 1 1104 97 97 THR HA H 3.209 0.030 1 1105 97 97 THR HB H 3.878 0.030 1 1106 97 97 THR HG2 H 0.994 0.030 1 1107 97 97 THR C C 175.784 0.300 1 1108 97 97 THR CA C 66.503 0.300 1 1109 97 97 THR CB C 67.493 0.300 1 1110 97 97 THR CG2 C 22.757 0.300 1 1111 97 97 THR N N 117.289 0.300 1 1112 98 98 GLY H H 8.899 0.030 1 1113 98 98 GLY HA2 H 3.671 0.030 2 1114 98 98 GLY HA3 H 4.234 0.030 2 1115 98 98 GLY C C 173.212 0.300 1 1116 98 98 GLY CA C 45.122 0.300 1 1117 98 98 GLY N N 115.732 0.300 1 1118 99 99 GLU H H 8.168 0.030 1 1119 99 99 GLU HA H 4.333 0.030 1 1120 99 99 GLU HB2 H 1.932 0.030 2 1121 99 99 GLU HB3 H 2.211 0.030 2 1122 99 99 GLU HG2 H 2.240 0.030 2 1123 99 99 GLU HG3 H 2.271 0.030 2 1124 99 99 GLU C C 173.082 0.300 1 1125 99 99 GLU CA C 55.696 0.300 1 1126 99 99 GLU CB C 32.325 0.300 1 1127 99 99 GLU CG C 36.971 0.300 1 1128 99 99 GLU N N 122.021 0.300 1 1129 100 100 MET H H 8.240 0.030 1 1130 100 100 MET HA H 5.662 0.030 1 1131 100 100 MET HB2 H 1.822 0.030 2 1132 100 100 MET HB3 H 2.195 0.030 2 1133 100 100 MET HG2 H 2.367 0.030 2 1134 100 100 MET HG3 H 3.080 0.030 2 1135 100 100 MET HE H 2.243 0.030 1 1136 100 100 MET C C 176.378 0.300 1 1137 100 100 MET CA C 52.997 0.300 1 1138 100 100 MET CB C 37.569 0.300 1 1139 100 100 MET CG C 31.417 0.300 1 1140 100 100 MET CE C 17.084 0.300 1 1141 100 100 MET N N 122.894 0.300 1 1142 101 101 SER H H 9.702 0.030 1 1143 101 101 SER HA H 4.418 0.030 1 1144 101 101 SER HB2 H 3.714 0.030 2 1145 101 101 SER HB3 H 4.380 0.030 2 1146 101 101 SER C C 174.760 0.300 1 1147 101 101 SER CA C 59.242 0.300 1 1148 101 101 SER CB C 65.338 0.300 1 1149 101 101 SER N N 123.532 0.300 1 1150 102 102 GLY H H 7.794 0.030 1 1151 102 102 GLY HA2 H 3.900 0.030 2 1152 102 102 GLY HA3 H 4.497 0.030 2 1153 102 102 GLY C C 171.352 0.300 1 1154 102 102 GLY CA C 44.578 0.300 1 1155 102 102 GLY N N 103.154 0.300 1 1156 103 103 PRO HA H 4.326 0.030 1 1157 103 103 PRO HB2 H 1.794 0.030 2 1158 103 103 PRO HB3 H 1.689 0.030 2 1159 103 103 PRO HG2 H 1.784 0.030 2 1160 103 103 PRO HG3 H 2.263 0.030 2 1161 103 103 PRO HD2 H 3.540 0.030 2 1162 103 103 PRO HD3 H 3.612 0.030 2 1163 103 103 PRO C C 177.189 0.300 1 1164 103 103 PRO CA C 63.780 0.300 1 1165 103 103 PRO CB C 31.800 0.300 1 1166 103 103 PRO CG C 28.233 0.300 1 1167 103 103 PRO CD C 49.147 0.300 1 1168 104 104 VAL H H 9.309 0.030 1 1169 104 104 VAL HA H 4.345 0.030 1 1170 104 104 VAL HB H 1.833 0.030 1 1171 104 104 VAL HG1 H 0.717 0.030 2 1172 104 104 VAL HG2 H 0.925 0.030 2 1173 104 104 VAL C C 175.224 0.300 1 1174 104 104 VAL CA C 61.736 0.300 1 1175 104 104 VAL CB C 34.930 0.300 1 1176 104 104 VAL CG1 C 20.559 0.300 2 1177 104 104 VAL CG2 C 20.771 0.300 2 1178 104 104 VAL N N 127.266 0.300 1 1179 105 105 PHE H H 9.131 0.030 1 1180 105 105 PHE HA H 4.896 0.030 1 1181 105 105 PHE HB2 H 3.109 0.030 1 1182 105 105 PHE HB3 H 3.109 0.030 1 1183 105 105 PHE HD1 H 7.436 0.030 1 1184 105 105 PHE HD2 H 7.436 0.030 1 1185 105 105 PHE HE1 H 7.255 0.030 1 1186 105 105 PHE HE2 H 7.255 0.030 1 1187 105 105 PHE HZ H 7.335 0.030 1 1188 105 105 PHE C C 175.945 0.300 1 1189 105 105 PHE CA C 58.467 0.300 1 1190 105 105 PHE CB C 39.447 0.300 1 1191 105 105 PHE CD1 C 132.435 0.300 1 1192 105 105 PHE CD2 C 132.435 0.300 1 1193 105 105 PHE CE1 C 131.020 0.300 1 1194 105 105 PHE CE2 C 131.020 0.300 1 1195 105 105 PHE CZ C 129.805 0.300 1 1196 105 105 PHE N N 128.190 0.300 1 1197 106 106 THR H H 8.796 0.030 1 1198 106 106 THR HA H 5.085 0.030 1 1199 106 106 THR HG2 H 1.284 0.030 1 1200 106 106 THR CA C 60.033 0.300 1 1201 106 106 THR CB C 69.002 0.300 1 1202 106 106 THR CG2 C 22.171 0.300 1 1203 106 106 THR N N 112.245 0.300 1 1204 107 107 ASP H H 9.259 0.030 1 1205 107 107 ASP HA H 4.636 0.030 1 1206 107 107 ASP HB2 H 2.823 0.030 1 1207 107 107 ASP HB3 H 2.823 0.030 1 1208 107 107 ASP CA C 56.361 0.300 1 1209 107 107 ASP CB C 40.343 0.300 1 1210 107 107 ASP N N 119.318 0.300 1 1211 108 108 SER H H 8.819 0.030 1 1212 108 108 SER HA H 4.721 0.030 1 1213 108 108 SER HB2 H 3.917 0.030 1 1214 108 108 SER HB3 H 3.917 0.030 1 1215 108 108 SER C C 175.455 0.300 1 1216 108 108 SER CA C 60.456 0.300 1 1217 108 108 SER CB C 64.034 0.300 1 1218 109 109 GLY H H 7.693 0.030 1 1219 109 109 GLY HA2 H 3.507 0.030 2 1220 109 109 GLY HA3 H 4.074 0.030 2 1221 109 109 GLY C C 169.712 0.300 1 1222 109 109 GLY CA C 45.059 0.300 1 1223 109 109 GLY N N 109.607 0.300 1 1224 110 110 ILE H H 8.302 0.030 1 1225 110 110 ILE HA H 4.974 0.030 1 1226 110 110 ILE HB H 1.539 0.030 1 1227 110 110 ILE HG12 H 0.820 0.030 2 1228 110 110 ILE HG13 H 1.656 0.030 2 1229 110 110 ILE HG2 H 0.444 0.030 1 1230 110 110 ILE HD1 H 0.762 0.030 1 1231 110 110 ILE C C 173.936 0.300 1 1232 110 110 ILE CA C 60.296 0.300 1 1233 110 110 ILE CB C 39.415 0.300 1 1234 110 110 ILE CG1 C 26.790 0.300 1 1235 110 110 ILE CG2 C 18.360 0.300 1 1236 110 110 ILE CD1 C 15.532 0.300 1 1237 110 110 ILE N N 122.837 0.300 1 1238 111 111 HIS H H 9.816 0.030 1 1239 111 111 HIS HA H 6.142 0.030 1 1240 111 111 HIS HB2 H 2.895 0.030 2 1241 111 111 HIS HB3 H 3.138 0.030 2 1242 111 111 HIS HD2 H 7.181 0.030 1 1243 111 111 HIS HE1 H 7.709 0.030 1 1244 111 111 HIS C C 177.433 0.300 1 1245 111 111 HIS CA C 54.265 0.300 1 1246 111 111 HIS CB C 34.232 0.300 1 1247 111 111 HIS CD2 C 130.469 0.300 1 1248 111 111 HIS CE1 C 136.896 0.300 1 1249 111 111 HIS N N 124.500 0.300 1 1250 112 112 ILE H H 8.566 0.030 1 1251 112 112 ILE HA H 4.219 0.030 1 1252 112 112 ILE HB H 1.770 0.030 1 1253 112 112 ILE HG12 H 0.998 0.030 2 1254 112 112 ILE HG13 H 1.854 0.030 2 1255 112 112 ILE HG2 H 1.050 0.030 1 1256 112 112 ILE HD1 H 0.980 0.030 1 1257 112 112 ILE C C 175.561 0.300 1 1258 112 112 ILE CA C 62.574 0.300 1 1259 112 112 ILE CB C 41.787 0.300 1 1260 112 112 ILE CG1 C 26.904 0.300 1 1261 112 112 ILE CG2 C 19.382 0.300 1 1262 112 112 ILE CD1 C 14.569 0.300 1 1263 112 112 ILE N N 114.675 0.300 1 1264 113 113 ILE H H 8.764 0.030 1 1265 113 113 ILE HA H 4.742 0.030 1 1266 113 113 ILE HB H 1.286 0.030 1 1267 113 113 ILE HG12 H 0.459 0.030 2 1268 113 113 ILE HG13 H 1.323 0.030 2 1269 113 113 ILE HG2 H 0.738 0.030 1 1270 113 113 ILE HD1 H -0.097 0.030 1 1271 113 113 ILE C C 172.690 0.300 1 1272 113 113 ILE CA C 61.035 0.300 1 1273 113 113 ILE CB C 41.939 0.300 1 1274 113 113 ILE CG1 C 27.644 0.300 1 1275 113 113 ILE CG2 C 18.164 0.300 1 1276 113 113 ILE CD1 C 14.747 0.300 1 1277 113 113 ILE N N 125.350 0.300 1 1278 114 114 LEU H H 8.778 0.030 1 1279 114 114 LEU HA H 4.826 0.030 1 1280 114 114 LEU HB2 H 0.012 0.030 2 1281 114 114 LEU HB3 H 0.726 0.030 2 1282 114 114 LEU HG H 0.857 0.030 1 1283 114 114 LEU HD1 H 0.475 0.030 2 1284 114 114 LEU HD2 H 0.355 0.030 2 1285 114 114 LEU C C 175.538 0.300 1 1286 114 114 LEU CA C 52.944 0.300 1 1287 114 114 LEU CB C 45.447 0.300 1 1288 114 114 LEU CG C 26.961 0.300 1 1289 114 114 LEU CD1 C 22.667 0.300 2 1290 114 114 LEU CD2 C 25.897 0.300 2 1291 114 114 LEU N N 128.712 0.300 1 1292 115 115 ARG H H 8.147 0.030 1 1293 115 115 ARG HA H 5.118 0.030 1 1294 115 115 ARG HB2 H 1.941 0.030 2 1295 115 115 ARG HB3 H 2.075 0.030 2 1296 115 115 ARG HG2 H 1.137 0.030 2 1297 115 115 ARG HG3 H 1.618 0.030 2 1298 115 115 ARG HD2 H 2.424 0.030 2 1299 115 115 ARG HD3 H 2.839 0.030 2 1300 115 115 ARG HE H 7.750 0.030 1 1301 115 115 ARG C C 176.200 0.300 1 1302 115 115 ARG CA C 56.565 0.300 1 1303 115 115 ARG CB C 30.065 0.300 1 1304 115 115 ARG CG C 29.891 0.300 1 1305 115 115 ARG CD C 43.588 0.300 1 1306 115 115 ARG N N 127.455 0.300 1 1307 115 115 ARG NE N 88.184 0.300 1 1308 116 116 THR H H 9.091 0.030 1 1309 116 116 THR HA H 4.389 0.030 1 1310 116 116 THR HB H 4.185 0.030 1 1311 116 116 THR HG2 H 1.024 0.030 1 1312 116 116 THR C C 175.433 0.300 1 1313 116 116 THR CA C 62.102 0.300 1 1314 116 116 THR CB C 69.512 0.300 1 1315 116 116 THR CG2 C 21.866 0.300 1 1316 116 116 THR N N 121.077 0.300 1 1317 117 117 GLU H H 7.991 0.030 1 1318 117 117 GLU HA H 4.101 0.030 1 1319 117 117 GLU HB2 H 1.758 0.030 2 1320 117 117 GLU HB3 H 1.960 0.030 2 1321 117 117 GLU HG2 H 2.161 0.030 2 1322 117 117 GLU HG3 H 2.375 0.030 2 1323 117 117 GLU C C 181.374 0.300 1 1324 117 117 GLU CA C 58.283 0.300 1 1325 117 117 GLU CB C 33.534 0.300 1 1326 117 117 GLU CG C 36.839 0.300 1 1327 117 117 GLU N N 126.300 0.300 1 stop_ save_