data_10266 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structures of the fn3 domain of human receptor-type tyrosine-protein phosphatase F ; _BMRB_accession_number 10266 _BMRB_flat_file_name bmr10266.str _Entry_type new _Submission_date 2008-12-15 _Accession_date 2008-12-15 _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 Sato M. . . 2 Koshiba S. . . 3 Watanabe S. . . 4 Harada T. . . 5 Kigawa T. . . 6 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 570 "13C chemical shifts" 422 "15N chemical shifts" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-12-14 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structures of the fn3 domain of human receptor-type tyrosine-protein phosphatase F ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sato M. . . 2 Koshiba S. . . 3 Watanabe S. . . 4 Harada T. . . 5 Kigawa T. . . 6 Yokoyama S. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Receptor-type tyrosine-protein phosphatase F' _Enzyme_commission_number E.C.3.1.3.48 loop_ _Mol_system_component_name _Mol_label 'Fibronectin type III domain' $entity_1 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_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Fibronectin type III domain' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 103 _Mol_residue_sequence ; GSSGSSGPSGFPQNLHVTGL TTSTTELAWDPPVLAERNGR IISYTVVFRDINSQQELQNI TTDTRFTLTGLKPDTTYDIK VRAWTSKGSGPLSPSIQSRT MPV ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 PRO 9 SER 10 GLY 11 PHE 12 PRO 13 GLN 14 ASN 15 LEU 16 HIS 17 VAL 18 THR 19 GLY 20 LEU 21 THR 22 THR 23 SER 24 THR 25 THR 26 GLU 27 LEU 28 ALA 29 TRP 30 ASP 31 PRO 32 PRO 33 VAL 34 LEU 35 ALA 36 GLU 37 ARG 38 ASN 39 GLY 40 ARG 41 ILE 42 ILE 43 SER 44 TYR 45 THR 46 VAL 47 VAL 48 PHE 49 ARG 50 ASP 51 ILE 52 ASN 53 SER 54 GLN 55 GLN 56 GLU 57 LEU 58 GLN 59 ASN 60 ILE 61 THR 62 THR 63 ASP 64 THR 65 ARG 66 PHE 67 THR 68 LEU 69 THR 70 GLY 71 LEU 72 LYS 73 PRO 74 ASP 75 THR 76 THR 77 TYR 78 ASP 79 ILE 80 LYS 81 VAL 82 ARG 83 ALA 84 TRP 85 THR 86 SER 87 LYS 88 GLY 89 SER 90 GLY 91 PRO 92 LEU 93 SER 94 PRO 95 SER 96 ILE 97 GLN 98 SER 99 ARG 100 THR 101 MET 102 PRO 103 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-23 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2EDY "Solution Structures Of The Fn3 Domain Of Human Receptor- Type Tyrosine-Protein Phosphatase F" 100.00 103 100.00 100.00 1.59e-66 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 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_type _Vector_name $entity_1 'cell free synthesis' . . . . plasmid P060123-21 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-13C; U-15N]' 'd-Tris HCl' 20 mM . NaCl 100 mM . d-DTT 1 mM . NaN3 0.02 % . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name XWINNMR _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 20031121 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRView _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Johnson, B.A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name Kujira _Version 0.932 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task 'structure solution' refinement 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_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 13C-separated NOESY' '3D 15N-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'Fibronectin type III domain' _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 6 6 SER HA H 4.535 0.030 1 2 6 6 SER HB2 H 3.830 0.030 1 3 6 6 SER HB3 H 3.830 0.030 1 4 6 6 SER CA C 58.104 0.300 1 5 6 6 SER CB C 64.201 0.300 1 6 7 7 GLY H H 7.998 0.030 1 7 7 7 GLY HA2 H 3.978 0.030 2 8 7 7 GLY HA3 H 3.515 0.030 2 9 7 7 GLY CA C 44.050 0.300 1 10 7 7 GLY N N 108.741 0.300 1 11 8 8 PRO HA H 4.324 0.030 1 12 8 8 PRO HB2 H 2.506 0.030 2 13 8 8 PRO HB3 H 1.888 0.030 2 14 8 8 PRO HD2 H 3.704 0.030 2 15 8 8 PRO HD3 H 3.235 0.030 2 16 8 8 PRO HG2 H 2.117 0.030 2 17 8 8 PRO HG3 H 1.667 0.030 2 18 8 8 PRO CA C 63.624 0.300 1 19 8 8 PRO CB C 32.235 0.300 1 20 8 8 PRO CD C 49.864 0.300 1 21 8 8 PRO CG C 26.962 0.300 1 22 9 9 SER H H 8.323 0.030 1 23 9 9 SER HA H 4.512 0.030 1 24 9 9 SER HB2 H 3.954 0.030 2 25 9 9 SER HB3 H 3.729 0.030 2 26 9 9 SER C C 174.410 0.300 1 27 9 9 SER CA C 57.701 0.300 1 28 9 9 SER CB C 63.909 0.300 1 29 9 9 SER N N 115.299 0.300 1 30 10 10 GLY H H 7.439 0.030 1 31 10 10 GLY HA2 H 4.383 0.030 2 32 10 10 GLY HA3 H 3.951 0.030 2 33 10 10 GLY C C 172.743 0.300 1 34 10 10 GLY CA C 43.924 0.300 1 35 10 10 GLY N N 107.797 0.300 1 36 11 11 PHE H H 7.534 0.030 1 37 11 11 PHE HA H 5.519 0.030 1 38 11 11 PHE HB2 H 3.052 0.030 2 39 11 11 PHE HB3 H 2.790 0.030 2 40 11 11 PHE HD1 H 7.215 0.030 1 41 11 11 PHE HD2 H 7.215 0.030 1 42 11 11 PHE HE1 H 7.435 0.030 1 43 11 11 PHE HE2 H 7.435 0.030 1 44 11 11 PHE C C 173.822 0.300 1 45 11 11 PHE CA C 52.513 0.300 1 46 11 11 PHE CB C 38.744 0.300 1 47 11 11 PHE CD1 C 133.940 0.300 1 48 11 11 PHE CD2 C 133.940 0.300 1 49 11 11 PHE CE1 C 131.967 0.300 1 50 11 11 PHE CE2 C 131.967 0.300 1 51 11 11 PHE N N 115.246 0.300 1 52 12 12 PRO HA H 4.285 0.030 1 53 12 12 PRO HB2 H 2.792 0.030 2 54 12 12 PRO HB3 H 1.541 0.030 2 55 12 12 PRO HD2 H 4.454 0.030 2 56 12 12 PRO HD3 H 3.733 0.030 2 57 12 12 PRO HG2 H 1.806 0.030 2 58 12 12 PRO HG3 H 1.709 0.030 2 59 12 12 PRO C C 175.173 0.300 1 60 12 12 PRO CA C 63.707 0.300 1 61 12 12 PRO CB C 32.344 0.300 1 62 12 12 PRO CD C 51.060 0.300 1 63 12 12 PRO CG C 29.352 0.300 1 64 13 13 GLN H H 7.469 0.030 1 65 13 13 GLN HA H 4.511 0.030 1 66 13 13 GLN HB2 H 2.258 0.030 2 67 13 13 GLN HB3 H 1.754 0.030 2 68 13 13 GLN HE21 H 7.437 0.030 2 69 13 13 GLN HE22 H 6.710 0.030 2 70 13 13 GLN HG2 H 2.441 0.030 1 71 13 13 GLN HG3 H 2.441 0.030 1 72 13 13 GLN C C 175.349 0.300 1 73 13 13 GLN CA C 54.572 0.300 1 74 13 13 GLN CB C 32.848 0.300 1 75 13 13 GLN CG C 34.130 0.300 1 76 13 13 GLN N N 120.555 0.300 1 77 13 13 GLN NE2 N 115.277 0.300 1 78 14 14 ASN H H 8.978 0.030 1 79 14 14 ASN HA H 4.424 0.030 1 80 14 14 ASN HB2 H 3.074 0.030 2 81 14 14 ASN HB3 H 2.780 0.030 2 82 14 14 ASN HD21 H 8.070 0.030 2 83 14 14 ASN HD22 H 6.768 0.030 2 84 14 14 ASN C C 174.770 0.300 1 85 14 14 ASN CA C 54.079 0.300 1 86 14 14 ASN CB C 37.343 0.300 1 87 14 14 ASN N N 114.024 0.300 1 88 14 14 ASN ND2 N 114.771 0.300 1 89 15 15 LEU H H 8.437 0.030 1 90 15 15 LEU HA H 5.062 0.030 1 91 15 15 LEU HB2 H 2.057 0.030 2 92 15 15 LEU HB3 H 1.233 0.030 2 93 15 15 LEU HD1 H 0.928 0.030 1 94 15 15 LEU HD2 H 0.797 0.030 1 95 15 15 LEU HG H 1.467 0.030 1 96 15 15 LEU C C 177.001 0.300 1 97 15 15 LEU CA C 56.667 0.300 1 98 15 15 LEU CB C 41.720 0.300 1 99 15 15 LEU CD1 C 24.286 0.300 2 100 15 15 LEU CD2 C 27.209 0.300 2 101 15 15 LEU CG C 27.262 0.300 1 102 15 15 LEU N N 121.843 0.300 1 103 16 16 HIS H H 9.492 0.030 1 104 16 16 HIS HA H 4.987 0.030 1 105 16 16 HIS HB2 H 3.253 0.030 2 106 16 16 HIS HB3 H 3.207 0.030 2 107 16 16 HIS HD2 H 6.878 0.030 1 108 16 16 HIS HE1 H 8.378 0.030 1 109 16 16 HIS C C 171.333 0.300 1 110 16 16 HIS CA C 55.153 0.300 1 111 16 16 HIS CB C 30.515 0.300 1 112 16 16 HIS CD2 C 122.426 0.300 1 113 16 16 HIS CE1 C 137.401 0.300 1 114 16 16 HIS N N 121.636 0.300 1 115 17 17 VAL H H 8.606 0.030 1 116 17 17 VAL HA H 4.663 0.030 1 117 17 17 VAL HB H 1.958 0.030 1 118 17 17 VAL HG1 H 1.065 0.030 1 119 17 17 VAL HG2 H 0.918 0.030 1 120 17 17 VAL C C 177.740 0.300 1 121 17 17 VAL CA C 61.771 0.300 1 122 17 17 VAL CB C 33.476 0.300 1 123 17 17 VAL CG1 C 22.067 0.300 2 124 17 17 VAL CG2 C 21.837 0.300 2 125 17 17 VAL N N 120.868 0.300 1 126 18 18 THR H H 9.022 0.030 1 127 18 18 THR HA H 4.516 0.030 1 128 18 18 THR HB H 4.310 0.030 1 129 18 18 THR HG2 H 0.900 0.030 1 130 18 18 THR C C 174.913 0.300 1 131 18 18 THR CA C 61.472 0.300 1 132 18 18 THR CB C 68.725 0.300 1 133 18 18 THR CG2 C 23.019 0.300 1 134 18 18 THR N N 117.096 0.300 1 135 19 19 GLY H H 7.443 0.030 1 136 19 19 GLY HA2 H 4.177 0.030 2 137 19 19 GLY HA3 H 3.909 0.030 2 138 19 19 GLY C C 170.720 0.300 1 139 19 19 GLY CA C 45.877 0.300 1 140 19 19 GLY N N 111.594 0.300 1 141 20 20 LEU H H 8.400 0.030 1 142 20 20 LEU HA H 4.803 0.030 1 143 20 20 LEU HB2 H 1.871 0.030 2 144 20 20 LEU HB3 H 1.665 0.030 2 145 20 20 LEU HD1 H 0.981 0.030 1 146 20 20 LEU HD2 H 1.000 0.030 1 147 20 20 LEU HG H 1.597 0.030 1 148 20 20 LEU C C 175.350 0.300 1 149 20 20 LEU CA C 55.557 0.300 1 150 20 20 LEU CB C 46.554 0.300 1 151 20 20 LEU CD1 C 26.221 0.300 2 152 20 20 LEU CD2 C 25.813 0.300 2 153 20 20 LEU CG C 26.357 0.300 1 154 20 20 LEU N N 121.661 0.300 1 155 21 21 THR H H 7.720 0.030 1 156 21 21 THR HA H 4.900 0.030 1 157 21 21 THR HB H 4.706 0.030 1 158 21 21 THR HG2 H 1.104 0.030 1 159 21 21 THR C C 174.986 0.300 1 160 21 21 THR CA C 61.049 0.300 1 161 21 21 THR CB C 71.081 0.300 1 162 21 21 THR CG2 C 21.034 0.300 1 163 21 21 THR N N 112.043 0.300 1 164 22 22 THR H H 7.782 0.030 1 165 22 22 THR HA H 4.657 0.030 1 166 22 22 THR HB H 4.105 0.030 1 167 22 22 THR HG2 H 1.156 0.030 1 168 22 22 THR C C 174.110 0.300 1 169 22 22 THR CA C 63.654 0.300 1 170 22 22 THR CB C 69.834 0.300 1 171 22 22 THR CG2 C 22.580 0.300 1 172 22 22 THR N N 110.558 0.300 1 173 23 23 SER H H 7.289 0.030 1 174 23 23 SER HA H 4.717 0.030 1 175 23 23 SER HB2 H 4.105 0.030 2 176 23 23 SER HB3 H 3.537 0.030 2 177 23 23 SER C C 173.680 0.300 1 178 23 23 SER CA C 57.212 0.300 1 179 23 23 SER CB C 66.012 0.300 1 180 23 23 SER N N 107.116 0.300 1 181 24 24 THR H H 7.174 0.030 1 182 24 24 THR HA H 5.377 0.030 1 183 24 24 THR HB H 3.946 0.030 1 184 24 24 THR HG2 H 1.007 0.030 1 185 24 24 THR C C 176.427 0.300 1 186 24 24 THR CA C 58.656 0.300 1 187 24 24 THR CB C 73.018 0.300 1 188 24 24 THR CG2 C 21.845 0.300 1 189 24 24 THR N N 111.053 0.300 1 190 25 25 THR H H 8.180 0.030 1 191 25 25 THR HA H 4.608 0.030 1 192 25 25 THR HB H 3.605 0.030 1 193 25 25 THR HG2 H 1.065 0.030 1 194 25 25 THR C C 170.451 0.300 1 195 25 25 THR CA C 63.619 0.300 1 196 25 25 THR CB C 75.464 0.300 1 197 25 25 THR CG2 C 21.861 0.300 1 198 25 25 THR N N 117.664 0.300 1 199 26 26 GLU H H 9.197 0.030 1 200 26 26 GLU HA H 4.706 0.030 1 201 26 26 GLU HB2 H 1.813 0.030 2 202 26 26 GLU HB3 H 1.728 0.030 2 203 26 26 GLU HG2 H 2.102 0.030 2 204 26 26 GLU HG3 H 1.979 0.030 2 205 26 26 GLU C C 174.626 0.300 1 206 26 26 GLU CA C 55.751 0.300 1 207 26 26 GLU CB C 30.917 0.300 1 208 26 26 GLU CG C 36.123 0.300 1 209 26 26 GLU N N 130.706 0.300 1 210 27 27 LEU H H 9.001 0.030 1 211 27 27 LEU HA H 5.273 0.030 1 212 27 27 LEU HB2 H 2.111 0.030 2 213 27 27 LEU HB3 H 1.523 0.030 2 214 27 27 LEU HD1 H 0.860 0.030 1 215 27 27 LEU HD2 H 0.816 0.030 1 216 27 27 LEU HG H 1.700 0.030 1 217 27 27 LEU C C 176.770 0.300 1 218 27 27 LEU CA C 53.165 0.300 1 219 27 27 LEU CB C 47.693 0.300 1 220 27 27 LEU CD1 C 27.229 0.300 2 221 27 27 LEU CD2 C 24.532 0.300 2 222 27 27 LEU CG C 26.957 0.300 1 223 27 27 LEU N N 124.564 0.300 1 224 28 28 ALA H H 8.640 0.030 1 225 28 28 ALA HA H 4.577 0.030 1 226 28 28 ALA HB H 0.906 0.030 1 227 28 28 ALA C C 174.523 0.300 1 228 28 28 ALA CA C 51.404 0.300 1 229 28 28 ALA CB C 23.304 0.300 1 230 28 28 ALA N N 122.531 0.300 1 231 29 29 TRP H H 7.581 0.030 1 232 29 29 TRP HA H 4.868 0.030 1 233 29 29 TRP HB2 H 3.324 0.030 2 234 29 29 TRP HB3 H 3.074 0.030 2 235 29 29 TRP HD1 H 6.460 0.030 1 236 29 29 TRP HE1 H 5.502 0.030 1 237 29 29 TRP HE3 H 6.768 0.030 1 238 29 29 TRP HH2 H 6.391 0.030 1 239 29 29 TRP HZ2 H 6.908 0.030 1 240 29 29 TRP HZ3 H 6.439 0.030 1 241 29 29 TRP C C 172.280 0.300 1 242 29 29 TRP CA C 56.948 0.300 1 243 29 29 TRP CB C 29.667 0.300 1 244 29 29 TRP CD1 C 125.062 0.300 1 245 29 29 TRP CE3 C 119.532 0.300 1 246 29 29 TRP CH2 C 123.345 0.300 1 247 29 29 TRP CZ2 C 114.967 0.300 1 248 29 29 TRP CZ3 C 120.045 0.300 1 249 29 29 TRP N N 115.551 0.300 1 250 29 29 TRP NE1 N 123.477 0.300 1 251 30 30 ASP H H 9.276 0.030 1 252 30 30 ASP HA H 5.443 0.030 1 253 30 30 ASP HB2 H 2.822 0.030 2 254 30 30 ASP HB3 H 2.288 0.030 2 255 30 30 ASP C C 173.846 0.300 1 256 30 30 ASP CA C 51.562 0.300 1 257 30 30 ASP CB C 42.533 0.300 1 258 30 30 ASP N N 117.265 0.300 1 259 31 31 PRO HA H 5.105 0.030 1 260 31 31 PRO HB2 H 2.566 0.030 2 261 31 31 PRO HB3 H 1.898 0.030 2 262 31 31 PRO HD2 H 3.927 0.030 2 263 31 31 PRO HD3 H 3.636 0.030 2 264 31 31 PRO HG2 H 2.104 0.030 1 265 31 31 PRO HG3 H 2.104 0.030 1 266 31 31 PRO CA C 61.905 0.300 1 267 31 31 PRO CB C 29.864 0.300 1 268 31 31 PRO CD C 50.266 0.300 1 269 31 31 PRO CG C 28.043 0.300 1 270 32 32 PRO HA H 4.580 0.030 1 271 32 32 PRO HB2 H 1.928 0.030 2 272 32 32 PRO HB3 H 1.468 0.030 2 273 32 32 PRO HD2 H 3.844 0.030 2 274 32 32 PRO HD3 H 3.518 0.030 2 275 32 32 PRO HG2 H 1.729 0.030 2 276 32 32 PRO HG3 H 1.516 0.030 2 277 32 32 PRO CA C 62.036 0.300 1 278 32 32 PRO CB C 30.840 0.300 1 279 32 32 PRO CD C 50.345 0.300 1 280 32 32 PRO CG C 28.307 0.300 1 281 33 33 VAL H H 8.755 0.030 1 282 33 33 VAL HA H 3.994 0.030 1 283 33 33 VAL HB H 2.113 0.030 1 284 33 33 VAL HG1 H 0.954 0.030 1 285 33 33 VAL HG2 H 0.826 0.030 1 286 33 33 VAL CA C 62.553 0.300 1 287 33 33 VAL CB C 31.763 0.300 1 288 33 33 VAL CG1 C 21.519 0.300 2 289 33 33 VAL CG2 C 19.837 0.300 2 290 33 33 VAL N N 120.113 0.300 1 291 34 34 LEU H H 8.469 0.030 1 292 34 34 LEU HA H 3.768 0.030 1 293 34 34 LEU HB2 H 1.682 0.030 2 294 34 34 LEU HB3 H 1.598 0.030 2 295 34 34 LEU HD1 H 0.909 0.030 1 296 34 34 LEU HD2 H 0.871 0.030 1 297 34 34 LEU HG H 1.566 0.030 1 298 34 34 LEU CA C 58.809 0.300 1 299 34 34 LEU CB C 42.426 0.300 1 300 34 34 LEU CD1 C 24.425 0.300 2 301 34 34 LEU CD2 C 24.790 0.300 2 302 34 34 LEU CG C 27.053 0.300 1 303 34 34 LEU N N 125.095 0.300 1 304 35 35 ALA H H 8.586 0.030 1 305 35 35 ALA HA H 4.171 0.030 1 306 35 35 ALA HB H 1.388 0.030 1 307 35 35 ALA CA C 53.957 0.300 1 308 35 35 ALA CB C 19.056 0.300 1 309 35 35 ALA N N 119.010 0.300 1 310 36 36 GLU H H 8.070 0.030 1 311 36 36 GLU HA H 4.305 0.030 1 312 36 36 GLU HB2 H 1.644 0.030 1 313 36 36 GLU HB3 H 1.644 0.030 1 314 36 36 GLU HG2 H 1.983 0.030 2 315 36 36 GLU HG3 H 1.929 0.030 2 316 36 36 GLU CA C 55.527 0.300 1 317 36 36 GLU CB C 29.845 0.300 1 318 36 36 GLU CG C 36.102 0.300 1 319 36 36 GLU N N 115.604 0.300 1 320 37 37 ARG HA H 3.758 0.030 1 321 37 37 ARG HB2 H 2.217 0.030 2 322 37 37 ARG HB3 H 1.874 0.030 2 323 37 37 ARG HD2 H 3.384 0.030 2 324 37 37 ARG HD3 H 3.165 0.030 2 325 37 37 ARG HG2 H 1.972 0.030 2 326 37 37 ARG HG3 H 1.252 0.030 2 327 37 37 ARG CA C 60.050 0.300 1 328 37 37 ARG CB C 30.804 0.300 1 329 37 37 ARG CD C 44.261 0.300 1 330 37 37 ARG CG C 28.646 0.300 1 331 37 37 ARG N N 122.198 0.300 1 332 38 38 ASN H H 8.093 0.030 1 333 38 38 ASN HA H 4.291 0.030 1 334 38 38 ASN HB2 H 2.899 0.030 2 335 38 38 ASN HB3 H 2.581 0.030 2 336 38 38 ASN HD21 H 7.295 0.030 2 337 38 38 ASN HD22 H 6.746 0.030 2 338 38 38 ASN C C 174.619 0.300 1 339 38 38 ASN CA C 53.287 0.300 1 340 38 38 ASN CB C 37.482 0.300 1 341 38 38 ASN N N 109.319 0.300 1 342 38 38 ASN ND2 N 112.228 0.300 1 343 39 39 GLY H H 7.575 0.030 1 344 39 39 GLY HA2 H 4.320 0.030 2 345 39 39 GLY HA3 H 3.697 0.030 2 346 39 39 GLY C C 172.138 0.300 1 347 39 39 GLY CA C 43.766 0.300 1 348 39 39 GLY N N 105.607 0.300 1 349 40 40 ARG H H 8.180 0.030 1 350 40 40 ARG HA H 4.333 0.030 1 351 40 40 ARG HB2 H 1.720 0.030 1 352 40 40 ARG HB3 H 1.720 0.030 1 353 40 40 ARG HD2 H 3.216 0.030 2 354 40 40 ARG HD3 H 3.187 0.030 2 355 40 40 ARG HG2 H 1.640 0.030 2 356 40 40 ARG HG3 H 1.442 0.030 2 357 40 40 ARG C C 176.395 0.300 1 358 40 40 ARG CA C 55.453 0.300 1 359 40 40 ARG CB C 30.999 0.300 1 360 40 40 ARG CD C 43.453 0.300 1 361 40 40 ARG CG C 27.335 0.300 1 362 40 40 ARG N N 119.566 0.300 1 363 41 41 ILE H H 8.991 0.030 1 364 41 41 ILE HA H 4.256 0.030 1 365 41 41 ILE HB H 2.102 0.030 1 366 41 41 ILE HD1 H 0.688 0.030 1 367 41 41 ILE HG12 H 1.703 0.030 2 368 41 41 ILE HG13 H 1.320 0.030 2 369 41 41 ILE HG2 H 0.767 0.030 1 370 41 41 ILE CA C 59.279 0.300 1 371 41 41 ILE CB C 35.329 0.300 1 372 41 41 ILE CD1 C 10.511 0.300 1 373 41 41 ILE CG1 C 27.310 0.300 1 374 41 41 ILE CG2 C 18.171 0.300 1 375 41 41 ILE N N 127.226 0.300 1 376 42 42 ILE H H 8.721 0.030 1 377 42 42 ILE HA H 4.475 0.030 1 378 42 42 ILE HB H 1.886 0.030 1 379 42 42 ILE HD1 H 0.676 0.030 1 380 42 42 ILE HG12 H 1.278 0.030 2 381 42 42 ILE HG13 H 0.792 0.030 2 382 42 42 ILE HG2 H 0.876 0.030 1 383 42 42 ILE C C 175.959 0.300 1 384 42 42 ILE CA C 61.208 0.300 1 385 42 42 ILE CB C 39.771 0.300 1 386 42 42 ILE CD1 C 13.432 0.300 1 387 42 42 ILE CG1 C 26.137 0.300 1 388 42 42 ILE CG2 C 18.013 0.300 1 389 42 42 ILE N N 122.018 0.300 1 390 43 43 SER H H 7.425 0.030 1 391 43 43 SER HA H 4.555 0.030 1 392 43 43 SER HB2 H 3.600 0.030 1 393 43 43 SER HB3 H 3.600 0.030 1 394 43 43 SER C C 170.232 0.300 1 395 43 43 SER CA C 58.234 0.300 1 396 43 43 SER CB C 64.287 0.300 1 397 43 43 SER N N 113.043 0.300 1 398 44 44 TYR H H 9.297 0.030 1 399 44 44 TYR HA H 5.741 0.030 1 400 44 44 TYR HB2 H 2.909 0.030 2 401 44 44 TYR HB3 H 2.750 0.030 2 402 44 44 TYR HD1 H 6.857 0.030 3 403 44 44 TYR HD2 H 7.368 0.030 3 404 44 44 TYR HE1 H 6.569 0.030 3 405 44 44 TYR HE2 H 6.648 0.030 3 406 44 44 TYR C C 175.735 0.300 1 407 44 44 TYR CA C 57.137 0.300 1 408 44 44 TYR CB C 42.410 0.300 1 409 44 44 TYR CD1 C 132.701 0.300 3 410 44 44 TYR CD2 C 136.873 0.300 3 411 44 44 TYR CE1 C 116.370 0.300 3 412 44 44 TYR CE2 C 118.542 0.300 3 413 44 44 TYR N N 116.157 0.300 1 414 45 45 THR H H 8.778 0.030 1 415 45 45 THR HA H 5.094 0.030 1 416 45 45 THR HB H 3.886 0.030 1 417 45 45 THR HG2 H 1.179 0.030 1 418 45 45 THR C C 173.026 0.300 1 419 45 45 THR CA C 61.853 0.300 1 420 45 45 THR CB C 71.072 0.300 1 421 45 45 THR CG2 C 22.808 0.300 1 422 45 45 THR N N 114.801 0.300 1 423 46 46 VAL H H 9.145 0.030 1 424 46 46 VAL HA H 4.244 0.030 1 425 46 46 VAL HB H 1.588 0.030 1 426 46 46 VAL HG1 H 0.685 0.030 1 427 46 46 VAL HG2 H 0.427 0.030 1 428 46 46 VAL C C 174.278 0.300 1 429 46 46 VAL CA C 61.137 0.300 1 430 46 46 VAL CB C 32.999 0.300 1 431 46 46 VAL CG1 C 21.696 0.300 2 432 46 46 VAL CG2 C 21.127 0.300 2 433 46 46 VAL N N 127.180 0.300 1 434 47 47 VAL H H 9.041 0.030 1 435 47 47 VAL HA H 5.004 0.030 1 436 47 47 VAL HB H 1.722 0.030 1 437 47 47 VAL HG1 H 0.792 0.030 1 438 47 47 VAL HG2 H 0.787 0.030 1 439 47 47 VAL C C 175.023 0.300 1 440 47 47 VAL CA C 60.996 0.300 1 441 47 47 VAL CB C 33.488 0.300 1 442 47 47 VAL CG1 C 21.303 0.300 2 443 47 47 VAL CG2 C 21.539 0.300 2 444 47 47 VAL N N 128.169 0.300 1 445 48 48 PHE H H 9.169 0.030 1 446 48 48 PHE HA H 6.209 0.030 1 447 48 48 PHE HB2 H 2.898 0.030 2 448 48 48 PHE HB3 H 2.671 0.030 2 449 48 48 PHE HD1 H 6.842 0.030 1 450 48 48 PHE HD2 H 6.842 0.030 1 451 48 48 PHE HE1 H 7.100 0.030 1 452 48 48 PHE HE2 H 7.100 0.030 1 453 48 48 PHE HZ H 7.302 0.030 1 454 48 48 PHE C C 173.210 0.300 1 455 48 48 PHE CA C 54.702 0.300 1 456 48 48 PHE CB C 43.316 0.300 1 457 48 48 PHE CD1 C 131.974 0.300 1 458 48 48 PHE CD2 C 131.974 0.300 1 459 48 48 PHE CE1 C 132.062 0.300 1 460 48 48 PHE CE2 C 132.062 0.300 1 461 48 48 PHE CZ C 130.937 0.300 1 462 48 48 PHE N N 123.753 0.300 1 463 49 49 ARG H H 8.693 0.030 1 464 49 49 ARG HA H 4.817 0.030 1 465 49 49 ARG HB2 H 1.856 0.030 2 466 49 49 ARG HB3 H 1.567 0.030 2 467 49 49 ARG HD2 H 3.228 0.030 2 468 49 49 ARG HD3 H 2.749 0.030 2 469 49 49 ARG HE H 7.490 0.030 1 470 49 49 ARG HG2 H 1.520 0.030 2 471 49 49 ARG HG3 H 1.250 0.030 2 472 49 49 ARG C C 175.280 0.300 1 473 49 49 ARG CA C 54.801 0.300 1 474 49 49 ARG CB C 35.242 0.300 1 475 49 49 ARG CD C 43.159 0.300 1 476 49 49 ARG CG C 26.157 0.300 1 477 49 49 ARG N N 118.793 0.300 1 478 49 49 ARG NE N 84.060 0.300 1 479 50 50 ASP H H 8.820 0.030 1 480 50 50 ASP HA H 4.029 0.030 1 481 50 50 ASP HB2 H 2.666 0.030 2 482 50 50 ASP HB3 H 2.430 0.030 2 483 50 50 ASP C C 178.592 0.300 1 484 50 50 ASP CA C 53.498 0.300 1 485 50 50 ASP CB C 40.543 0.300 1 486 50 50 ASP N N 128.720 0.300 1 487 51 51 ILE H H 8.315 0.030 1 488 51 51 ILE HA H 3.892 0.030 1 489 51 51 ILE HB H 1.821 0.030 1 490 51 51 ILE HD1 H 0.798 0.030 1 491 51 51 ILE HG12 H 1.289 0.030 2 492 51 51 ILE HG13 H 1.226 0.030 2 493 51 51 ILE HG2 H 0.873 0.030 1 494 51 51 ILE C C 176.905 0.300 1 495 51 51 ILE CA C 64.569 0.300 1 496 51 51 ILE CB C 38.126 0.300 1 497 51 51 ILE CD1 C 14.314 0.300 1 498 51 51 ILE CG1 C 26.669 0.300 1 499 51 51 ILE CG2 C 18.641 0.300 1 500 51 51 ILE N N 124.642 0.300 1 501 52 52 ASN H H 8.677 0.030 1 502 52 52 ASN HA H 4.760 0.030 1 503 52 52 ASN HB2 H 2.883 0.030 2 504 52 52 ASN HB3 H 2.654 0.030 2 505 52 52 ASN HD21 H 8.088 0.030 2 506 52 52 ASN HD22 H 6.942 0.030 2 507 52 52 ASN C C 174.645 0.300 1 508 52 52 ASN CA C 53.851 0.300 1 509 52 52 ASN CB C 39.032 0.300 1 510 52 52 ASN N N 119.201 0.300 1 511 52 52 ASN ND2 N 115.405 0.300 1 512 53 53 SER H H 8.409 0.030 1 513 53 53 SER HA H 4.663 0.030 1 514 53 53 SER HB2 H 3.902 0.030 2 515 53 53 SER HB3 H 3.838 0.030 2 516 53 53 SER C C 173.861 0.300 1 517 53 53 SER CA C 56.702 0.300 1 518 53 53 SER CB C 65.730 0.300 1 519 53 53 SER N N 116.494 0.300 1 520 54 54 GLN H H 8.489 0.030 1 521 54 54 GLN HA H 4.329 0.030 1 522 54 54 GLN HB2 H 2.251 0.030 2 523 54 54 GLN HB3 H 1.909 0.030 2 524 54 54 GLN HE21 H 7.511 0.030 2 525 54 54 GLN HE22 H 6.780 0.030 2 526 54 54 GLN HG2 H 2.325 0.030 1 527 54 54 GLN HG3 H 2.325 0.030 1 528 54 54 GLN C C 175.789 0.300 1 529 54 54 GLN CA C 55.857 0.300 1 530 54 54 GLN CB C 28.847 0.300 1 531 54 54 GLN CG C 33.977 0.300 1 532 54 54 GLN N N 119.700 0.300 1 533 54 54 GLN NE2 N 113.054 0.300 1 534 55 55 GLN H H 8.108 0.030 1 535 55 55 GLN HA H 4.269 0.030 1 536 55 55 GLN HB2 H 1.975 0.030 2 537 55 55 GLN HB3 H 1.885 0.030 2 538 55 55 GLN HE21 H 7.403 0.030 2 539 55 55 GLN HE22 H 6.714 0.030 2 540 55 55 GLN HG2 H 2.190 0.030 1 541 55 55 GLN HG3 H 2.190 0.030 1 542 55 55 GLN C C 174.076 0.300 1 543 55 55 GLN CA C 55.689 0.300 1 544 55 55 GLN CB C 29.352 0.300 1 545 55 55 GLN CG C 33.670 0.300 1 546 55 55 GLN N N 120.355 0.300 1 547 55 55 GLN NE2 N 110.869 0.300 1 548 56 56 GLU H H 8.603 0.030 1 549 56 56 GLU HA H 4.372 0.030 1 550 56 56 GLU HB2 H 1.769 0.030 1 551 56 56 GLU HB3 H 1.769 0.030 1 552 56 56 GLU HG2 H 2.058 0.030 2 553 56 56 GLU HG3 H 1.924 0.030 2 554 56 56 GLU C C 175.058 0.300 1 555 56 56 GLU CA C 55.594 0.300 1 556 56 56 GLU CB C 31.640 0.300 1 557 56 56 GLU CG C 37.373 0.300 1 558 56 56 GLU N N 126.250 0.300 1 559 57 57 LEU H H 8.520 0.030 1 560 57 57 LEU HA H 4.458 0.030 1 561 57 57 LEU HB2 H 1.006 0.030 2 562 57 57 LEU HB3 H 0.268 0.030 2 563 57 57 LEU HD1 H 0.786 0.030 1 564 57 57 LEU HD2 H 0.811 0.030 1 565 57 57 LEU HG H 1.361 0.030 1 566 57 57 LEU C C 174.850 0.300 1 567 57 57 LEU CA C 53.780 0.300 1 568 57 57 LEU CB C 43.903 0.300 1 569 57 57 LEU CD1 C 25.407 0.300 2 570 57 57 LEU CD2 C 23.667 0.300 2 571 57 57 LEU CG C 27.932 0.300 1 572 57 57 LEU N N 127.205 0.300 1 573 58 58 GLN H H 7.992 0.030 1 574 58 58 GLN HA H 5.865 0.030 1 575 58 58 GLN HB2 H 1.924 0.030 2 576 58 58 GLN HB3 H 1.787 0.030 2 577 58 58 GLN HE21 H 7.570 0.030 2 578 58 58 GLN HE22 H 6.913 0.030 2 579 58 58 GLN HG2 H 2.192 0.030 1 580 58 58 GLN HG3 H 2.192 0.030 1 581 58 58 GLN C C 175.948 0.300 1 582 58 58 GLN CA C 53.944 0.300 1 583 58 58 GLN CB C 32.786 0.300 1 584 58 58 GLN CG C 33.553 0.300 1 585 58 58 GLN N N 113.562 0.300 1 586 58 58 GLN NE2 N 112.841 0.300 1 587 59 59 ASN H H 9.073 0.030 1 588 59 59 ASN HA H 5.068 0.030 1 589 59 59 ASN HB2 H 2.445 0.030 2 590 59 59 ASN HB3 H 1.846 0.030 2 591 59 59 ASN HD21 H 7.426 0.030 2 592 59 59 ASN HD22 H 7.099 0.030 2 593 59 59 ASN C C 172.790 0.300 1 594 59 59 ASN CA C 53.023 0.300 1 595 59 59 ASN CB C 45.541 0.300 1 596 59 59 ASN N N 119.984 0.300 1 597 59 59 ASN ND2 N 109.455 0.300 1 598 60 60 ILE H H 8.491 0.030 1 599 60 60 ILE HA H 5.147 0.030 1 600 60 60 ILE HB H 1.632 0.030 1 601 60 60 ILE HD1 H 0.643 0.030 1 602 60 60 ILE HG12 H 1.428 0.030 2 603 60 60 ILE HG13 H 1.030 0.030 2 604 60 60 ILE HG2 H 0.782 0.030 1 605 60 60 ILE C C 175.088 0.300 1 606 60 60 ILE CA C 59.853 0.300 1 607 60 60 ILE CB C 40.891 0.300 1 608 60 60 ILE CD1 C 13.698 0.300 1 609 60 60 ILE CG1 C 27.446 0.300 1 610 60 60 ILE CG2 C 17.464 0.300 1 611 60 60 ILE N N 119.480 0.300 1 612 61 61 THR H H 8.755 0.030 1 613 61 61 THR HA H 4.976 0.030 1 614 61 61 THR HB H 4.348 0.030 1 615 61 61 THR HG2 H 1.395 0.030 1 616 61 61 THR C C 172.097 0.300 1 617 61 61 THR CA C 59.905 0.300 1 618 61 61 THR CB C 69.505 0.300 1 619 61 61 THR CG2 C 18.806 0.300 1 620 61 61 THR N N 118.083 0.300 1 621 62 62 THR H H 8.325 0.030 1 622 62 62 THR HA H 4.641 0.030 1 623 62 62 THR HB H 4.578 0.030 1 624 62 62 THR HG2 H 1.361 0.030 1 625 62 62 THR C C 174.386 0.300 1 626 62 62 THR CA C 62.440 0.300 1 627 62 62 THR CB C 69.355 0.300 1 628 62 62 THR CG2 C 21.689 0.300 1 629 62 62 THR N N 115.077 0.300 1 630 63 63 ASP H H 8.611 0.030 1 631 63 63 ASP HA H 4.962 0.030 1 632 63 63 ASP HB2 H 2.971 0.030 2 633 63 63 ASP HB3 H 2.780 0.030 2 634 63 63 ASP C C 172.906 0.300 1 635 63 63 ASP CA C 52.981 0.300 1 636 63 63 ASP CB C 43.465 0.300 1 637 63 63 ASP N N 125.713 0.300 1 638 64 64 THR H H 7.925 0.030 1 639 64 64 THR HA H 3.088 0.030 1 640 64 64 THR HB H 4.136 0.030 1 641 64 64 THR HG2 H 0.874 0.030 1 642 64 64 THR C C 172.176 0.300 1 643 64 64 THR CA C 59.078 0.300 1 644 64 64 THR CB C 66.137 0.300 1 645 64 64 THR CG2 C 21.462 0.300 1 646 64 64 THR N N 104.287 0.300 1 647 65 65 ARG H H 6.387 0.030 1 648 65 65 ARG HA H 4.221 0.030 1 649 65 65 ARG HB2 H 1.571 0.030 2 650 65 65 ARG HB3 H 1.443 0.030 2 651 65 65 ARG HD2 H 2.949 0.030 1 652 65 65 ARG HD3 H 2.949 0.030 1 653 65 65 ARG HG2 H 1.272 0.030 1 654 65 65 ARG HG3 H 1.272 0.030 1 655 65 65 ARG C C 174.862 0.300 1 656 65 65 ARG CA C 54.132 0.300 1 657 65 65 ARG CB C 32.928 0.300 1 658 65 65 ARG CD C 43.388 0.300 1 659 65 65 ARG CG C 26.043 0.300 1 660 65 65 ARG N N 115.062 0.300 1 661 66 66 PHE H H 8.177 0.030 1 662 66 66 PHE HA H 4.373 0.030 1 663 66 66 PHE HB2 H 3.498 0.030 2 664 66 66 PHE HB3 H 2.519 0.030 2 665 66 66 PHE HD1 H 7.093 0.030 1 666 66 66 PHE HD2 H 7.093 0.030 1 667 66 66 PHE HE1 H 7.337 0.030 1 668 66 66 PHE HE2 H 7.337 0.030 1 669 66 66 PHE HZ H 7.317 0.030 1 670 66 66 PHE C C 172.804 0.300 1 671 66 66 PHE CA C 59.536 0.300 1 672 66 66 PHE CB C 44.469 0.300 1 673 66 66 PHE CD1 C 130.975 0.300 1 674 66 66 PHE CD2 C 130.975 0.300 1 675 66 66 PHE CE1 C 131.766 0.300 1 676 66 66 PHE CE2 C 131.766 0.300 1 677 66 66 PHE CZ C 130.198 0.300 1 678 66 66 PHE N N 119.991 0.300 1 679 67 67 THR H H 7.332 0.030 1 680 67 67 THR HA H 4.628 0.030 1 681 67 67 THR HB H 3.548 0.030 1 682 67 67 THR HG2 H 0.792 0.030 1 683 67 67 THR C C 172.910 0.300 1 684 67 67 THR CA C 61.261 0.300 1 685 67 67 THR CB C 69.260 0.300 1 686 67 67 THR CG2 C 21.229 0.300 1 687 67 67 THR N N 123.294 0.300 1 688 68 68 LEU H H 8.776 0.030 1 689 68 68 LEU HA H 4.192 0.030 1 690 68 68 LEU HB2 H 1.504 0.030 2 691 68 68 LEU HB3 H 0.740 0.030 2 692 68 68 LEU HD1 H 0.116 0.030 1 693 68 68 LEU HD2 H 0.172 0.030 1 694 68 68 LEU HG H 1.398 0.030 1 695 68 68 LEU C C 176.337 0.300 1 696 68 68 LEU CA C 54.394 0.300 1 697 68 68 LEU CB C 42.394 0.300 1 698 68 68 LEU CD1 C 22.349 0.300 2 699 68 68 LEU CD2 C 24.756 0.300 2 700 68 68 LEU CG C 26.076 0.300 1 701 68 68 LEU N N 126.969 0.300 1 702 69 69 THR H H 7.921 0.030 1 703 69 69 THR HA H 4.814 0.030 1 704 69 69 THR HB H 4.155 0.030 1 705 69 69 THR HG2 H 0.943 0.030 1 706 69 69 THR C C 173.856 0.300 1 707 69 69 THR CA C 59.694 0.300 1 708 69 69 THR CB C 71.829 0.300 1 709 69 69 THR CG2 C 21.278 0.300 1 710 69 69 THR N N 111.246 0.300 1 711 70 70 GLY H H 8.894 0.030 1 712 70 70 GLY HA2 H 3.930 0.030 2 713 70 70 GLY HA3 H 3.809 0.030 2 714 70 70 GLY C C 175.589 0.300 1 715 70 70 GLY CA C 46.178 0.300 1 716 70 70 GLY N N 107.415 0.300 1 717 71 71 LEU H H 8.341 0.030 1 718 71 71 LEU HA H 4.195 0.030 1 719 71 71 LEU HB2 H 1.386 0.030 2 720 71 71 LEU HB3 H 0.969 0.030 2 721 71 71 LEU HD1 H -0.025 0.030 1 722 71 71 LEU HD2 H 0.010 0.030 1 723 71 71 LEU HG H 0.866 0.030 1 724 71 71 LEU C C 175.422 0.300 1 725 71 71 LEU CA C 53.429 0.300 1 726 71 71 LEU CB C 40.650 0.300 1 727 71 71 LEU CD1 C 25.128 0.300 2 728 71 71 LEU CD2 C 19.681 0.300 2 729 71 71 LEU CG C 25.974 0.300 1 730 71 71 LEU N N 118.621 0.300 1 731 72 72 LYS H H 8.298 0.030 1 732 72 72 LYS HA H 4.631 0.030 1 733 72 72 LYS HB2 H 1.819 0.030 1 734 72 72 LYS HB3 H 1.819 0.030 1 735 72 72 LYS HD2 H 1.721 0.030 1 736 72 72 LYS HD3 H 1.721 0.030 1 737 72 72 LYS HE2 H 3.013 0.030 1 738 72 72 LYS HE3 H 3.013 0.030 1 739 72 72 LYS HG2 H 1.642 0.030 2 740 72 72 LYS HG3 H 1.529 0.030 2 741 72 72 LYS C C 174.599 0.300 1 742 72 72 LYS CA C 53.851 0.300 1 743 72 72 LYS CB C 33.619 0.300 1 744 72 72 LYS CD C 29.474 0.300 1 745 72 72 LYS CE C 42.083 0.300 1 746 72 72 LYS CG C 24.944 0.300 1 747 72 72 LYS N N 121.340 0.300 1 748 73 73 PRO HA H 5.086 0.030 1 749 73 73 PRO HB2 H 2.493 0.030 2 750 73 73 PRO HB3 H 1.931 0.030 2 751 73 73 PRO HD2 H 3.938 0.030 2 752 73 73 PRO HD3 H 3.558 0.030 2 753 73 73 PRO HG2 H 2.007 0.030 2 754 73 73 PRO HG3 H 1.924 0.030 2 755 73 73 PRO C C 178.198 0.300 1 756 73 73 PRO CA C 62.897 0.300 1 757 73 73 PRO CB C 33.198 0.300 1 758 73 73 PRO CD C 50.885 0.300 1 759 73 73 PRO CG C 27.457 0.300 1 760 74 74 ASP H H 7.537 0.030 1 761 74 74 ASP HA H 4.290 0.030 1 762 74 74 ASP HB2 H 3.079 0.030 2 763 74 74 ASP HB3 H 1.986 0.030 2 764 74 74 ASP C C 174.390 0.300 1 765 74 74 ASP CA C 54.343 0.300 1 766 74 74 ASP CB C 41.393 0.300 1 767 74 74 ASP N N 126.834 0.300 1 768 75 75 THR H H 8.197 0.030 1 769 75 75 THR HA H 4.316 0.030 1 770 75 75 THR HB H 3.918 0.030 1 771 75 75 THR HG2 H 0.669 0.030 1 772 75 75 THR C C 172.076 0.300 1 773 75 75 THR CA C 63.087 0.300 1 774 75 75 THR CB C 71.822 0.300 1 775 75 75 THR CG2 C 19.728 0.300 1 776 75 75 THR N N 113.905 0.300 1 777 76 76 THR H H 8.606 0.030 1 778 76 76 THR HA H 4.641 0.030 1 779 76 76 THR HB H 3.889 0.030 1 780 76 76 THR HG2 H 1.053 0.030 1 781 76 76 THR C C 172.308 0.300 1 782 76 76 THR CA C 63.197 0.300 1 783 76 76 THR CB C 68.333 0.300 1 784 76 76 THR CG2 C 22.183 0.300 1 785 76 76 THR N N 124.170 0.300 1 786 77 77 TYR H H 9.230 0.030 1 787 77 77 TYR HA H 5.084 0.030 1 788 77 77 TYR HB2 H 2.743 0.030 2 789 77 77 TYR HB3 H 2.641 0.030 2 790 77 77 TYR HD1 H 7.038 0.030 1 791 77 77 TYR HD2 H 7.038 0.030 1 792 77 77 TYR HE1 H 6.898 0.030 1 793 77 77 TYR HE2 H 6.898 0.030 1 794 77 77 TYR C C 174.065 0.300 1 795 77 77 TYR CA C 57.443 0.300 1 796 77 77 TYR CB C 41.115 0.300 1 797 77 77 TYR CD1 C 132.990 0.300 1 798 77 77 TYR CD2 C 132.990 0.300 1 799 77 77 TYR CE1 C 118.543 0.300 1 800 77 77 TYR CE2 C 118.543 0.300 1 801 77 77 TYR N N 125.729 0.300 1 802 78 78 ASP H H 9.222 0.030 1 803 78 78 ASP HA H 5.288 0.030 1 804 78 78 ASP HB2 H 2.721 0.030 2 805 78 78 ASP HB3 H 2.361 0.030 2 806 78 78 ASP C C 176.268 0.300 1 807 78 78 ASP CA C 53.565 0.300 1 808 78 78 ASP CB C 44.874 0.300 1 809 78 78 ASP N N 124.016 0.300 1 810 79 79 ILE H H 9.210 0.030 1 811 79 79 ILE HA H 5.027 0.030 1 812 79 79 ILE HB H 1.448 0.030 1 813 79 79 ILE HD1 H 0.699 0.030 1 814 79 79 ILE HG12 H 1.611 0.030 2 815 79 79 ILE HG13 H 0.779 0.030 2 816 79 79 ILE HG2 H 0.776 0.030 1 817 79 79 ILE C C 172.968 0.300 1 818 79 79 ILE CA C 61.102 0.300 1 819 79 79 ILE CB C 41.830 0.300 1 820 79 79 ILE CD1 C 15.132 0.300 1 821 79 79 ILE CG1 C 27.975 0.300 1 822 79 79 ILE CG2 C 18.867 0.300 1 823 79 79 ILE N N 127.527 0.300 1 824 80 80 LYS H H 8.930 0.030 1 825 80 80 LYS HA H 4.282 0.030 1 826 80 80 LYS HB2 H 1.706 0.030 2 827 80 80 LYS HB3 H 1.532 0.030 2 828 80 80 LYS HD2 H 1.585 0.030 2 829 80 80 LYS HD3 H 1.509 0.030 2 830 80 80 LYS HE2 H 2.860 0.030 1 831 80 80 LYS HE3 H 2.860 0.030 1 832 80 80 LYS HG2 H 1.356 0.030 2 833 80 80 LYS HG3 H 1.152 0.030 2 834 80 80 LYS C C 173.716 0.300 1 835 80 80 LYS CA C 54.749 0.300 1 836 80 80 LYS CB C 37.864 0.300 1 837 80 80 LYS CD C 30.611 0.300 1 838 80 80 LYS CE C 42.196 0.300 1 839 80 80 LYS CG C 24.493 0.300 1 840 80 80 LYS N N 122.620 0.300 1 841 81 81 VAL H H 8.070 0.030 1 842 81 81 VAL HA H 5.365 0.030 1 843 81 81 VAL HB H 1.082 0.030 1 844 81 81 VAL HG1 H 0.051 0.030 1 845 81 81 VAL HG2 H -0.065 0.030 1 846 81 81 VAL C C 174.099 0.300 1 847 81 81 VAL CA C 59.228 0.300 1 848 81 81 VAL CB C 36.108 0.300 1 849 81 81 VAL CG1 C 20.424 0.300 2 850 81 81 VAL CG2 C 20.814 0.300 2 851 81 81 VAL N N 115.045 0.300 1 852 82 82 ARG H H 8.733 0.030 1 853 82 82 ARG HA H 4.984 0.030 1 854 82 82 ARG HB2 H 1.760 0.030 2 855 82 82 ARG HB3 H 1.417 0.030 2 856 82 82 ARG HD2 H 2.977 0.030 2 857 82 82 ARG HD3 H 2.944 0.030 2 858 82 82 ARG HE H 7.082 0.030 1 859 82 82 ARG HG2 H 1.627 0.030 2 860 82 82 ARG HG3 H 1.287 0.030 2 861 82 82 ARG C C 172.874 0.300 1 862 82 82 ARG CA C 53.552 0.300 1 863 82 82 ARG CB C 34.521 0.300 1 864 82 82 ARG CD C 43.915 0.300 1 865 82 82 ARG CG C 24.790 0.300 1 866 82 82 ARG N N 122.032 0.300 1 867 82 82 ARG NE N 80.300 0.300 1 868 83 83 ALA H H 9.221 0.030 1 869 83 83 ALA HA H 5.132 0.030 1 870 83 83 ALA HB H 1.417 0.030 1 871 83 83 ALA C C 174.998 0.300 1 872 83 83 ALA CA C 50.383 0.300 1 873 83 83 ALA CB C 23.472 0.300 1 874 83 83 ALA N N 124.044 0.300 1 875 84 84 TRP H H 8.387 0.030 1 876 84 84 TRP HA H 5.020 0.030 1 877 84 84 TRP HB2 H 3.182 0.030 2 878 84 84 TRP HB3 H 2.795 0.030 2 879 84 84 TRP HD1 H 6.732 0.030 1 880 84 84 TRP HE1 H 10.442 0.030 1 881 84 84 TRP HE3 H 7.468 0.030 1 882 84 84 TRP HH2 H 7.140 0.030 1 883 84 84 TRP HZ2 H 7.353 0.030 1 884 84 84 TRP HZ3 H 7.093 0.030 1 885 84 84 TRP C C 177.430 0.300 1 886 84 84 TRP CA C 56.807 0.300 1 887 84 84 TRP CB C 31.235 0.300 1 888 84 84 TRP CD1 C 126.818 0.300 1 889 84 84 TRP CE3 C 120.431 0.300 1 890 84 84 TRP CH2 C 124.470 0.300 1 891 84 84 TRP CZ2 C 114.145 0.300 1 892 84 84 TRP CZ3 C 121.973 0.300 1 893 84 84 TRP N N 117.779 0.300 1 894 84 84 TRP NE1 N 130.135 0.300 1 895 85 85 THR H H 8.698 0.030 1 896 85 85 THR HA H 5.190 0.030 1 897 85 85 THR HB H 4.717 0.030 1 898 85 85 THR HG2 H 1.016 0.030 1 899 85 85 THR C C 176.429 0.300 1 900 85 85 THR CA C 59.958 0.300 1 901 85 85 THR CB C 72.646 0.300 1 902 85 85 THR CG2 C 21.690 0.300 1 903 85 85 THR N N 111.404 0.300 1 904 86 86 SER H H 9.765 0.030 1 905 86 86 SER HA H 4.242 0.030 1 906 86 86 SER HB2 H 4.076 0.030 2 907 86 86 SER HB3 H 3.951 0.030 2 908 86 86 SER C C 174.834 0.300 1 909 86 86 SER CA C 61.014 0.300 1 910 86 86 SER CB C 62.807 0.300 1 911 86 86 SER N N 115.745 0.300 1 912 87 87 LYS H H 7.947 0.030 1 913 87 87 LYS HA H 4.426 0.030 1 914 87 87 LYS HB2 H 1.840 0.030 2 915 87 87 LYS HB3 H 1.472 0.030 2 916 87 87 LYS HD2 H 1.647 0.030 1 917 87 87 LYS HD3 H 1.647 0.030 1 918 87 87 LYS HE2 H 2.979 0.030 1 919 87 87 LYS HE3 H 2.979 0.030 1 920 87 87 LYS HG2 H 1.474 0.030 2 921 87 87 LYS HG3 H 1.353 0.030 2 922 87 87 LYS C C 176.373 0.300 1 923 87 87 LYS CA C 55.857 0.300 1 924 87 87 LYS CB C 33.386 0.300 1 925 87 87 LYS CD C 28.549 0.300 1 926 87 87 LYS CE C 42.280 0.300 1 927 87 87 LYS CG C 25.218 0.300 1 928 87 87 LYS N N 118.254 0.300 1 929 88 88 GLY H H 7.400 0.030 1 930 88 88 GLY HA2 H 4.446 0.030 2 931 88 88 GLY HA3 H 3.990 0.030 2 932 88 88 GLY C C 171.366 0.300 1 933 88 88 GLY CA C 45.006 0.300 1 934 88 88 GLY N N 106.086 0.300 1 935 89 89 SER H H 8.048 0.030 1 936 89 89 SER HA H 3.899 0.030 1 937 89 89 SER HB2 H 2.618 0.030 2 938 89 89 SER HB3 H 1.340 0.030 2 939 89 89 SER CA C 56.522 0.300 1 940 89 89 SER CB C 63.965 0.300 1 941 89 89 SER N N 113.549 0.300 1 942 90 90 GLY H H 8.282 0.030 1 943 90 90 GLY HA2 H 4.637 0.030 2 944 90 90 GLY HA3 H 3.696 0.030 2 945 90 90 GLY CA C 44.399 0.300 1 946 90 90 GLY N N 109.030 0.300 1 947 91 91 PRO HA H 4.448 0.030 1 948 91 91 PRO HB2 H 2.296 0.030 2 949 91 91 PRO HB3 H 1.953 0.030 2 950 91 91 PRO HD2 H 3.415 0.030 2 951 91 91 PRO HD3 H 3.244 0.030 2 952 91 91 PRO HG2 H 1.982 0.030 2 953 91 91 PRO HG3 H 1.690 0.030 2 954 91 91 PRO C C 177.760 0.300 1 955 91 91 PRO CA C 62.229 0.300 1 956 91 91 PRO CB C 32.367 0.300 1 957 91 91 PRO CD C 49.612 0.300 1 958 91 91 PRO CG C 27.127 0.300 1 959 92 92 LEU H H 8.373 0.030 1 960 92 92 LEU HA H 4.110 0.030 1 961 92 92 LEU HB2 H 1.563 0.030 2 962 92 92 LEU HB3 H 1.370 0.030 2 963 92 92 LEU HD1 H 0.834 0.030 1 964 92 92 LEU HD2 H 0.673 0.030 1 965 92 92 LEU HG H 1.416 0.030 1 966 92 92 LEU C C 176.841 0.300 1 967 92 92 LEU CA C 55.163 0.300 1 968 92 92 LEU CB C 43.188 0.300 1 969 92 92 LEU CD1 C 25.867 0.300 2 970 92 92 LEU CD2 C 24.820 0.300 2 971 92 92 LEU CG C 27.294 0.300 1 972 92 92 LEU N N 121.096 0.300 1 973 93 93 SER H H 8.629 0.030 1 974 93 93 SER HA H 3.683 0.030 1 975 93 93 SER HB2 H 4.141 0.030 2 976 93 93 SER HB3 H 3.870 0.030 2 977 93 93 SER C C 171.637 0.300 1 978 93 93 SER CA C 56.900 0.300 1 979 93 93 SER CB C 62.923 0.300 1 980 93 93 SER N N 116.072 0.300 1 981 94 94 PRO HA H 4.330 0.030 1 982 94 94 PRO HB2 H 2.286 0.030 2 983 94 94 PRO HB3 H 1.669 0.030 2 984 94 94 PRO HD2 H 2.855 0.030 2 985 94 94 PRO HD3 H 1.912 0.030 2 986 94 94 PRO HG2 H 1.898 0.030 2 987 94 94 PRO HG3 H 1.641 0.030 2 988 94 94 PRO C C 178.093 0.300 1 989 94 94 PRO CA C 63.309 0.300 1 990 94 94 PRO CB C 31.463 0.300 1 991 94 94 PRO CD C 49.383 0.300 1 992 94 94 PRO CG C 27.720 0.300 1 993 95 95 SER H H 8.722 0.030 1 994 95 95 SER HA H 4.923 0.030 1 995 95 95 SER HB2 H 3.695 0.030 2 996 95 95 SER HB3 H 3.644 0.030 2 997 95 95 SER C C 176.215 0.300 1 998 95 95 SER CA C 58.955 0.300 1 999 95 95 SER CB C 64.884 0.300 1 1000 95 95 SER N N 122.184 0.300 1 1001 96 96 ILE H H 8.915 0.030 1 1002 96 96 ILE HA H 4.609 0.030 1 1003 96 96 ILE HB H 1.878 0.030 1 1004 96 96 ILE HD1 H 0.732 0.030 1 1005 96 96 ILE HG12 H 1.184 0.030 2 1006 96 96 ILE HG13 H 0.917 0.030 2 1007 96 96 ILE HG2 H 0.916 0.030 1 1008 96 96 ILE C C 174.546 0.300 1 1009 96 96 ILE CA C 59.782 0.300 1 1010 96 96 ILE CB C 40.995 0.300 1 1011 96 96 ILE CD1 C 15.043 0.300 1 1012 96 96 ILE CG1 C 26.191 0.300 1 1013 96 96 ILE CG2 C 17.701 0.300 1 1014 96 96 ILE N N 115.463 0.300 1 1015 97 97 GLN H H 8.292 0.030 1 1016 97 97 GLN HA H 5.849 0.030 1 1017 97 97 GLN HB2 H 1.940 0.030 2 1018 97 97 GLN HB3 H 1.672 0.030 2 1019 97 97 GLN HE21 H 7.738 0.030 2 1020 97 97 GLN HE22 H 6.623 0.030 2 1021 97 97 GLN HG2 H 2.341 0.030 2 1022 97 97 GLN HG3 H 2.282 0.030 2 1023 97 97 GLN C C 176.173 0.300 1 1024 97 97 GLN CA C 54.361 0.300 1 1025 97 97 GLN CB C 31.102 0.300 1 1026 97 97 GLN CG C 34.604 0.300 1 1027 97 97 GLN N N 117.686 0.300 1 1028 97 97 GLN NE2 N 111.887 0.300 1 1029 98 98 SER H H 8.751 0.030 1 1030 98 98 SER HA H 4.618 0.030 1 1031 98 98 SER HB2 H 3.506 0.030 2 1032 98 98 SER HB3 H 3.414 0.030 2 1033 98 98 SER C C 172.310 0.300 1 1034 98 98 SER CA C 57.019 0.300 1 1035 98 98 SER CB C 64.588 0.300 1 1036 98 98 SER N N 115.969 0.300 1 1037 99 99 ARG H H 8.519 0.030 1 1038 99 99 ARG HA H 5.627 0.030 1 1039 99 99 ARG HB2 H 1.748 0.030 2 1040 99 99 ARG HB3 H 1.535 0.030 2 1041 99 99 ARG HD2 H 2.991 0.030 2 1042 99 99 ARG HD3 H 2.968 0.030 2 1043 99 99 ARG HE H 6.750 0.030 1 1044 99 99 ARG HG2 H 1.831 0.030 2 1045 99 99 ARG HG3 H 1.226 0.030 2 1046 99 99 ARG C C 176.394 0.300 1 1047 99 99 ARG CA C 53.705 0.300 1 1048 99 99 ARG CB C 32.853 0.300 1 1049 99 99 ARG CD C 44.024 0.300 1 1050 99 99 ARG CG C 27.158 0.300 1 1051 99 99 ARG N N 132.343 0.300 1 1052 99 99 ARG NE N 85.875 0.300 1 1053 100 100 THR H H 8.808 0.030 1 1054 100 100 THR HA H 4.182 0.030 1 1055 100 100 THR HB H 4.745 0.030 1 1056 100 100 THR HG2 H 1.115 0.030 1 1057 100 100 THR C C 175.465 0.300 1 1058 100 100 THR CA C 61.701 0.300 1 1059 100 100 THR CB C 69.515 0.300 1 1060 100 100 THR CG2 C 25.083 0.300 1 1061 100 100 THR N N 116.147 0.300 1 1062 101 101 MET H H 7.254 0.030 1 1063 101 101 MET HA H 4.504 0.030 1 1064 101 101 MET HB2 H 2.547 0.030 2 1065 101 101 MET HB3 H 2.455 0.030 2 1066 101 101 MET HE H 2.126 0.030 1 1067 101 101 MET HG2 H 2.261 0.030 2 1068 101 101 MET HG3 H 1.379 0.030 2 1069 101 101 MET C C 174.574 0.300 1 1070 101 101 MET CA C 54.324 0.300 1 1071 101 101 MET CB C 32.235 0.300 1 1072 101 101 MET CE C 17.187 0.300 1 1073 101 101 MET CG C 32.330 0.300 1 1074 101 101 MET N N 117.475 0.300 1 1075 102 102 PRO HA H 4.647 0.030 1 1076 102 102 PRO HB2 H 2.078 0.030 2 1077 102 102 PRO HB3 H 2.004 0.030 2 1078 102 102 PRO HD2 H 3.921 0.030 2 1079 102 102 PRO HD3 H 3.631 0.030 2 1080 102 102 PRO HG2 H 1.997 0.030 1 1081 102 102 PRO HG3 H 1.997 0.030 1 1082 102 102 PRO CA C 62.553 0.300 1 1083 102 102 PRO CB C 32.011 0.300 1 1084 102 102 PRO CD C 49.821 0.300 1 1085 102 102 PRO CG C 26.937 0.300 1 1086 103 103 VAL H H 7.823 0.030 1 1087 103 103 VAL HA H 3.898 0.030 1 1088 103 103 VAL HB H 2.030 0.030 1 1089 103 103 VAL HG1 H 0.935 0.030 1 1090 103 103 VAL HG2 H 0.928 0.030 1 1091 103 103 VAL CA C 64.201 0.300 1 1092 103 103 VAL CB C 32.565 0.300 1 1093 103 103 VAL CG1 C 21.577 0.300 2 1094 103 103 VAL CG2 C 20.863 0.300 2 1095 103 103 VAL N N 121.205 0.300 1 stop_ save_