data_10260 ####################### # 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 10260 _BMRB_flat_file_name bmr10260.str _Entry_type new _Submission_date 2008-11-21 _Accession_date 2008-11-21 _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 Inoue M. . . 4 Kigawa T. . . 5 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" 528 "13C chemical shifts" 411 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-11-24 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 Inoue M. . . 4 Kigawa T. . . 5 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 106 _Mol_residue_sequence ; GSSGSSGPKPPIDLVVTETT ATSVTLTWDSGNSEPVTYYG IQYRAAGTEGPFQEVDGVAT TRYSIGGLSPFSEYAFRVLA VNSIGRGPPSEAVRARTGEQ SGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 PRO 9 LYS 10 PRO 11 PRO 12 ILE 13 ASP 14 LEU 15 VAL 16 VAL 17 THR 18 GLU 19 THR 20 THR 21 ALA 22 THR 23 SER 24 VAL 25 THR 26 LEU 27 THR 28 TRP 29 ASP 30 SER 31 GLY 32 ASN 33 SER 34 GLU 35 PRO 36 VAL 37 THR 38 TYR 39 TYR 40 GLY 41 ILE 42 GLN 43 TYR 44 ARG 45 ALA 46 ALA 47 GLY 48 THR 49 GLU 50 GLY 51 PRO 52 PHE 53 GLN 54 GLU 55 VAL 56 ASP 57 GLY 58 VAL 59 ALA 60 THR 61 THR 62 ARG 63 TYR 64 SER 65 ILE 66 GLY 67 GLY 68 LEU 69 SER 70 PRO 71 PHE 72 SER 73 GLU 74 TYR 75 ALA 76 PHE 77 ARG 78 VAL 79 LEU 80 ALA 81 VAL 82 ASN 83 SER 84 ILE 85 GLY 86 ARG 87 GLY 88 PRO 89 PRO 90 SER 91 GLU 92 ALA 93 VAL 94 ARG 95 ALA 96 ARG 97 THR 98 GLY 99 GLU 100 GLN 101 SER 102 GLY 103 PRO 104 SER 105 SER 106 GLY 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 2DJU "Solution Structures Of The Fn3 Domain Of Human Receptor- Type Tyrosine-Protein Phosphatase F" 100.00 106 100.00 100.00 2.87e-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 P050919-20 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 5.0.4 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 4.492 0.030 1 2 6 6 SER HB2 H 3.759 0.030 1 3 6 6 SER HB3 H 3.759 0.030 1 4 6 6 SER CA C 55.621 0.300 1 5 6 6 SER CB C 62.104 0.300 1 6 7 7 GLY H H 8.244 0.030 1 7 7 7 GLY HA2 H 3.873 0.030 2 8 7 7 GLY HA3 H 3.737 0.030 2 9 7 7 GLY CA C 41.743 0.300 1 10 7 7 GLY N N 109.193 0.300 1 11 8 8 PRO HA H 4.286 0.030 1 12 8 8 PRO HB2 H 1.982 0.030 2 13 8 8 PRO HB3 H 1.683 0.030 2 14 8 8 PRO HD2 H 3.418 0.030 2 15 8 8 PRO HD3 H 2.945 0.030 2 16 8 8 PRO HG2 H 1.721 0.030 2 17 8 8 PRO HG3 H 1.503 0.030 2 18 8 8 PRO C C 173.841 0.300 1 19 8 8 PRO CA C 60.528 0.300 1 20 8 8 PRO CB C 30.299 0.300 1 21 8 8 PRO CD C 47.238 0.300 1 22 8 8 PRO CG C 24.787 0.300 1 23 9 9 LYS H H 8.877 0.030 1 24 9 9 LYS HA H 4.360 0.030 1 25 9 9 LYS HB2 H 1.947 0.030 2 26 9 9 LYS HB3 H 1.411 0.030 2 27 9 9 LYS HD2 H 1.667 0.030 1 28 9 9 LYS HD3 H 1.667 0.030 1 29 9 9 LYS HE2 H 2.966 0.030 1 30 9 9 LYS HE3 H 2.966 0.030 1 31 9 9 LYS HG2 H 1.557 0.030 2 32 9 9 LYS HG3 H 1.425 0.030 2 33 9 9 LYS C C 173.492 0.300 1 34 9 9 LYS CA C 52.135 0.300 1 35 9 9 LYS CB C 28.798 0.300 1 36 9 9 LYS CD C 26.699 0.300 1 37 9 9 LYS CE C 39.972 0.300 1 38 9 9 LYS CG C 23.368 0.300 1 39 9 9 LYS N N 120.404 0.300 1 40 10 10 PRO HA H 4.284 0.030 1 41 10 10 PRO HB2 H 1.966 0.030 2 42 10 10 PRO HB3 H 1.691 0.030 2 43 10 10 PRO HD2 H 3.642 0.030 2 44 10 10 PRO HD3 H 3.542 0.030 2 45 10 10 PRO HG2 H 2.006 0.030 2 46 10 10 PRO HG3 H 1.751 0.030 2 47 10 10 PRO CA C 59.326 0.300 1 48 10 10 PRO CB C 28.825 0.300 1 49 10 10 PRO CD C 48.083 0.300 1 50 10 10 PRO CG C 25.349 0.300 1 51 11 11 PRO HA H 4.468 0.030 1 52 11 11 PRO HB2 H 2.551 0.030 2 53 11 11 PRO HB3 H 1.275 0.030 2 54 11 11 PRO HD2 H 4.131 0.030 2 55 11 11 PRO HD3 H 3.526 0.030 2 56 11 11 PRO HG2 H 1.741 0.030 2 57 11 11 PRO HG3 H 1.402 0.030 2 58 11 11 PRO C C 171.993 0.300 1 59 11 11 PRO CA C 60.422 0.300 1 60 11 11 PRO CB C 30.418 0.300 1 61 11 11 PRO CD C 48.305 0.300 1 62 11 11 PRO CG C 25.931 0.300 1 63 12 12 ILE H H 7.554 0.030 1 64 12 12 ILE HA H 4.676 0.030 1 65 12 12 ILE HB H 1.835 0.030 1 66 12 12 ILE HD1 H 0.773 0.030 1 67 12 12 ILE HG12 H 1.158 0.030 2 68 12 12 ILE HG13 H 0.762 0.030 2 69 12 12 ILE HG2 H 0.845 0.030 1 70 12 12 ILE C C 171.721 0.300 1 71 12 12 ILE CA C 56.843 0.300 1 72 12 12 ILE CB C 40.560 0.300 1 73 12 12 ILE CD1 C 11.454 0.300 1 74 12 12 ILE CG1 C 23.588 0.300 1 75 12 12 ILE CG2 C 15.146 0.300 1 76 12 12 ILE N N 109.695 0.300 1 77 13 13 ASP H H 8.435 0.030 1 78 13 13 ASP HA H 4.094 0.030 1 79 13 13 ASP HB2 H 2.748 0.030 2 80 13 13 ASP HB3 H 2.521 0.030 2 81 13 13 ASP C C 171.803 0.300 1 82 13 13 ASP CA C 52.610 0.300 1 83 13 13 ASP CB C 36.357 0.300 1 84 13 13 ASP N N 116.219 0.300 1 85 14 14 LEU H H 7.483 0.030 1 86 14 14 LEU HA H 4.990 0.030 1 87 14 14 LEU HB2 H 1.757 0.030 2 88 14 14 LEU HB3 H 1.156 0.030 2 89 14 14 LEU HD1 H 0.882 0.030 1 90 14 14 LEU HD2 H 0.841 0.030 1 91 14 14 LEU HG H 1.418 0.030 1 92 14 14 LEU C C 174.702 0.300 1 93 14 14 LEU CA C 53.811 0.300 1 94 14 14 LEU CB C 40.148 0.300 1 95 14 14 LEU CD1 C 22.552 0.300 2 96 14 14 LEU CD2 C 25.354 0.300 2 97 14 14 LEU CG C 26.462 0.300 1 98 14 14 LEU N N 118.463 0.300 1 99 15 15 VAL H H 9.209 0.030 1 100 15 15 VAL HA H 4.250 0.030 1 101 15 15 VAL HB H 1.795 0.030 1 102 15 15 VAL HG1 H 0.722 0.030 1 103 15 15 VAL HG2 H 0.682 0.030 1 104 15 15 VAL C C 172.080 0.300 1 105 15 15 VAL CA C 58.570 0.300 1 106 15 15 VAL CB C 34.146 0.300 1 107 15 15 VAL CG1 C 18.775 0.300 2 108 15 15 VAL CG2 C 18.964 0.300 2 109 15 15 VAL N N 124.833 0.300 1 110 16 16 VAL H H 8.390 0.030 1 111 16 16 VAL HA H 4.343 0.030 1 112 16 16 VAL HB H 1.912 0.030 1 113 16 16 VAL HG1 H 0.683 0.030 1 114 16 16 VAL HG2 H 0.644 0.030 1 115 16 16 VAL C C 174.672 0.300 1 116 16 16 VAL CA C 59.188 0.300 1 117 16 16 VAL CB C 29.187 0.300 1 118 16 16 VAL CG1 C 19.226 0.300 2 119 16 16 VAL CG2 C 18.708 0.300 2 120 16 16 VAL N N 124.654 0.300 1 121 17 17 THR H H 8.638 0.030 1 122 17 17 THR HA H 4.195 0.030 1 123 17 17 THR HB H 3.942 0.030 1 124 17 17 THR HG2 H 0.948 0.030 1 125 17 17 THR C C 172.661 0.300 1 126 17 17 THR CA C 60.318 0.300 1 127 17 17 THR CB C 66.420 0.300 1 128 17 17 THR CG2 C 21.043 0.300 1 129 17 17 THR N N 120.942 0.300 1 130 18 18 GLU H H 7.361 0.030 1 131 18 18 GLU HA H 4.497 0.030 1 132 18 18 GLU HB2 H 1.812 0.030 1 133 18 18 GLU HB3 H 1.812 0.030 1 134 18 18 GLU HG2 H 2.025 0.030 1 135 18 18 GLU HG3 H 2.025 0.030 1 136 18 18 GLU C C 171.691 0.300 1 137 18 18 GLU CA C 53.687 0.300 1 138 18 18 GLU CB C 30.802 0.300 1 139 18 18 GLU CG C 33.855 0.300 1 140 18 18 GLU N N 119.088 0.300 1 141 19 19 THR H H 8.164 0.030 1 142 19 19 THR HA H 4.912 0.030 1 143 19 19 THR HB H 4.332 0.030 1 144 19 19 THR HG2 H 1.173 0.030 1 145 19 19 THR C C 171.606 0.300 1 146 19 19 THR CA C 58.473 0.300 1 147 19 19 THR CB C 70.103 0.300 1 148 19 19 THR CG2 C 20.094 0.300 1 149 19 19 THR N N 112.424 0.300 1 150 20 20 THR H H 8.750 0.030 1 151 20 20 THR HA H 4.710 0.030 1 152 20 20 THR HB H 4.520 0.030 1 153 20 20 THR HG2 H 0.971 0.030 1 154 20 20 THR C C 172.785 0.300 1 155 20 20 THR CA C 58.059 0.300 1 156 20 20 THR CB C 68.782 0.300 1 157 20 20 THR CG2 C 18.514 0.300 1 158 20 20 THR N N 113.438 0.300 1 159 21 21 ALA H H 8.453 0.030 1 160 21 21 ALA HA H 4.079 0.030 1 161 21 21 ALA HB H 1.276 0.030 1 162 21 21 ALA C C 174.130 0.300 1 163 21 21 ALA CA C 52.680 0.300 1 164 21 21 ALA CB C 16.893 0.300 1 165 21 21 ALA N N 120.078 0.300 1 166 22 22 THR H H 7.132 0.030 1 167 22 22 THR HA H 4.433 0.030 1 168 22 22 THR HB H 4.522 0.030 1 169 22 22 THR HG2 H 0.966 0.030 1 170 22 22 THR C C 171.434 0.300 1 171 22 22 THR CA C 56.836 0.300 1 172 22 22 THR CB C 68.772 0.300 1 173 22 22 THR CG2 C 18.679 0.300 1 174 22 22 THR N N 95.772 0.300 1 175 23 23 SER H H 7.326 0.030 1 176 23 23 SER HA H 5.562 0.030 1 177 23 23 SER HB2 H 3.469 0.030 2 178 23 23 SER HB3 H 3.402 0.030 2 179 23 23 SER C C 169.267 0.300 1 180 23 23 SER CA C 54.445 0.300 1 181 23 23 SER CB C 65.905 0.300 1 182 23 23 SER N N 115.757 0.300 1 183 24 24 VAL H H 7.983 0.030 1 184 24 24 VAL HA H 4.334 0.030 1 185 24 24 VAL HB H 1.305 0.030 1 186 24 24 VAL HG1 H 0.515 0.030 1 187 24 24 VAL HG2 H 0.310 0.030 1 188 24 24 VAL C C 171.917 0.300 1 189 24 24 VAL CA C 58.642 0.300 1 190 24 24 VAL CB C 34.254 0.300 1 191 24 24 VAL CG1 C 18.891 0.300 2 192 24 24 VAL CG2 C 18.976 0.300 2 193 24 24 VAL N N 116.595 0.300 1 194 25 25 THR H H 8.636 0.030 1 195 25 25 THR HA H 4.833 0.030 1 196 25 25 THR HB H 3.725 0.030 1 197 25 25 THR HG2 H 0.800 0.030 1 198 25 25 THR C C 169.721 0.300 1 199 25 25 THR CA C 59.699 0.300 1 200 25 25 THR CB C 67.303 0.300 1 201 25 25 THR CG2 C 18.754 0.300 1 202 25 25 THR N N 121.690 0.300 1 203 26 26 LEU H H 8.629 0.030 1 204 26 26 LEU HA H 5.315 0.030 1 205 26 26 LEU HB2 H 1.587 0.030 1 206 26 26 LEU HB3 H 1.587 0.030 1 207 26 26 LEU HD1 H 0.272 0.030 1 208 26 26 LEU HD2 H 0.424 0.030 1 209 26 26 LEU HG H 1.268 0.030 1 210 26 26 LEU C C 173.182 0.300 1 211 26 26 LEU CA C 50.643 0.300 1 212 26 26 LEU CB C 43.976 0.300 1 213 26 26 LEU CD1 C 22.109 0.300 2 214 26 26 LEU CD2 C 23.468 0.300 2 215 26 26 LEU CG C 24.578 0.300 1 216 26 26 LEU N N 126.843 0.300 1 217 27 27 THR H H 8.704 0.030 1 218 27 27 THR HA H 4.822 0.030 1 219 27 27 THR HB H 3.901 0.030 1 220 27 27 THR HG2 H 0.952 0.030 1 221 27 27 THR C C 169.840 0.300 1 222 27 27 THR CA C 58.077 0.300 1 223 27 27 THR CB C 69.666 0.300 1 224 27 27 THR CG2 C 18.536 0.300 1 225 27 27 THR N N 111.513 0.300 1 226 28 28 TRP H H 7.339 0.030 1 227 28 28 TRP HA H 4.963 0.030 1 228 28 28 TRP HB2 H 3.315 0.030 2 229 28 28 TRP HB3 H 2.928 0.030 2 230 28 28 TRP HD1 H 6.310 0.030 1 231 28 28 TRP HE1 H 5.521 0.030 1 232 28 28 TRP HE3 H 6.661 0.030 1 233 28 28 TRP HH2 H 6.548 0.030 1 234 28 28 TRP HZ2 H 6.841 0.030 1 235 28 28 TRP HZ3 H 6.479 0.030 1 236 28 28 TRP C C 170.637 0.300 1 237 28 28 TRP CA C 54.438 0.300 1 238 28 28 TRP CB C 27.497 0.300 1 239 28 28 TRP CD1 C 122.484 0.300 1 240 28 28 TRP CE3 C 117.877 0.300 1 241 28 28 TRP CH2 C 121.144 0.300 1 242 28 28 TRP CZ2 C 112.936 0.300 1 243 28 28 TRP CZ3 C 118.602 0.300 1 244 28 28 TRP N N 117.895 0.300 1 245 28 28 TRP NE1 N 123.245 0.300 1 246 29 29 ASP H H 8.696 0.030 1 247 29 29 ASP HA H 4.971 0.030 1 248 29 29 ASP HB2 H 2.624 0.030 2 249 29 29 ASP HB3 H 2.475 0.030 2 250 29 29 ASP C C 174.901 0.300 1 251 29 29 ASP CA C 50.178 0.300 1 252 29 29 ASP CB C 42.291 0.300 1 253 29 29 ASP N N 117.477 0.300 1 254 30 30 SER H H 8.800 0.030 1 255 30 30 SER HA H 4.389 0.030 1 256 30 30 SER HB2 H 4.159 0.030 2 257 30 30 SER HB3 H 3.994 0.030 2 258 30 30 SER C C 174.032 0.300 1 259 30 30 SER CA C 58.694 0.300 1 260 30 30 SER CB C 62.428 0.300 1 261 30 30 SER N N 118.275 0.300 1 262 31 31 GLY H H 8.759 0.030 1 263 31 31 GLY HA2 H 4.239 0.030 2 264 31 31 GLY HA3 H 3.555 0.030 2 265 31 31 GLY C C 171.325 0.300 1 266 31 31 GLY CA C 43.637 0.300 1 267 31 31 GLY N N 107.961 0.300 1 268 32 32 ASN H H 8.173 0.030 1 269 32 32 ASN HA H 4.749 0.030 1 270 32 32 ASN HB2 H 2.731 0.030 2 271 32 32 ASN HB3 H 2.262 0.030 2 272 32 32 ASN HD21 H 7.925 0.030 2 273 32 32 ASN HD22 H 7.390 0.030 2 274 32 32 ASN C C 171.355 0.300 1 275 32 32 ASN CA C 50.795 0.300 1 276 32 32 ASN CB C 41.508 0.300 1 277 32 32 ASN N N 117.781 0.300 1 278 32 32 ASN ND2 N 115.785 0.300 1 279 33 33 SER HA H 4.291 0.030 1 280 33 33 SER HB2 H 3.862 0.030 2 281 33 33 SER HB3 H 3.728 0.030 2 282 33 33 SER C C 172.449 0.300 1 283 33 33 SER CA C 56.733 0.300 1 284 33 33 SER CB C 60.884 0.300 1 285 34 34 GLU H H 7.731 0.030 1 286 34 34 GLU HA H 4.556 0.030 1 287 34 34 GLU HB2 H 1.981 0.030 2 288 34 34 GLU HB3 H 1.767 0.030 2 289 34 34 GLU HG2 H 2.163 0.030 1 290 34 34 GLU HG3 H 2.163 0.030 1 291 34 34 GLU C C 171.792 0.300 1 292 34 34 GLU CA C 51.818 0.300 1 293 34 34 GLU CB C 26.891 0.300 1 294 34 34 GLU CG C 33.963 0.300 1 295 34 34 GLU N N 122.319 0.300 1 296 35 35 PRO HA H 4.165 0.030 1 297 35 35 PRO HB2 H 2.215 0.030 2 298 35 35 PRO HB3 H 1.681 0.030 2 299 35 35 PRO HD2 H 3.735 0.030 2 300 35 35 PRO HD3 H 3.525 0.030 2 301 35 35 PRO HG2 H 1.988 0.030 2 302 35 35 PRO HG3 H 1.883 0.030 2 303 35 35 PRO C C 174.288 0.300 1 304 35 35 PRO CA C 61.374 0.300 1 305 35 35 PRO CB C 29.887 0.300 1 306 35 35 PRO CD C 48.262 0.300 1 307 35 35 PRO CG C 25.354 0.300 1 308 36 36 VAL H H 8.348 0.030 1 309 36 36 VAL HA H 3.899 0.030 1 310 36 36 VAL HB H 1.788 0.030 1 311 36 36 VAL HG1 H 0.656 0.030 1 312 36 36 VAL HG2 H 0.323 0.030 1 313 36 36 VAL C C 173.344 0.300 1 314 36 36 VAL CA C 59.014 0.300 1 315 36 36 VAL CB C 31.865 0.300 1 316 36 36 VAL CG1 C 18.319 0.300 2 317 36 36 VAL CG2 C 19.421 0.300 2 318 36 36 VAL N N 122.051 0.300 1 319 37 37 THR H H 8.780 0.030 1 320 37 37 THR HA H 3.923 0.030 1 321 37 37 THR HB H 3.490 0.030 1 322 37 37 THR HG2 H 1.111 0.030 1 323 37 37 THR C C 172.171 0.300 1 324 37 37 THR CA C 63.155 0.300 1 325 37 37 THR CB C 65.941 0.300 1 326 37 37 THR CG2 C 20.688 0.300 1 327 37 37 THR N N 122.351 0.300 1 328 38 38 TYR H H 7.304 0.030 1 329 38 38 TYR HA H 4.439 0.030 1 330 38 38 TYR HB2 H 3.103 0.030 2 331 38 38 TYR HB3 H 2.622 0.030 2 332 38 38 TYR HD1 H 6.736 0.030 1 333 38 38 TYR HD2 H 6.736 0.030 1 334 38 38 TYR HE1 H 6.668 0.030 1 335 38 38 TYR HE2 H 6.668 0.030 1 336 38 38 TYR C C 168.385 0.300 1 337 38 38 TYR CA C 54.101 0.300 1 338 38 38 TYR CB C 35.874 0.300 1 339 38 38 TYR CD1 C 130.923 0.300 1 340 38 38 TYR CD2 C 130.923 0.300 1 341 38 38 TYR CE1 C 115.923 0.300 1 342 38 38 TYR CE2 C 115.923 0.300 1 343 38 38 TYR N N 113.984 0.300 1 344 39 39 TYR H H 9.445 0.030 1 345 39 39 TYR HA H 5.293 0.030 1 346 39 39 TYR HB2 H 2.920 0.030 2 347 39 39 TYR HB3 H 2.660 0.030 2 348 39 39 TYR HD1 H 6.597 0.030 1 349 39 39 TYR HD2 H 6.597 0.030 1 350 39 39 TYR HE1 H 6.616 0.030 1 351 39 39 TYR HE2 H 6.616 0.030 1 352 39 39 TYR C C 172.781 0.300 1 353 39 39 TYR CA C 54.322 0.300 1 354 39 39 TYR CB C 39.035 0.300 1 355 39 39 TYR CE1 C 115.058 0.300 1 356 39 39 TYR CE2 C 115.058 0.300 1 357 39 39 TYR N N 115.092 0.300 1 358 40 40 GLY H H 8.870 0.030 1 359 40 40 GLY HA2 H 5.137 0.030 2 360 40 40 GLY HA3 H 3.285 0.030 2 361 40 40 GLY C C 169.688 0.300 1 362 40 40 GLY CA C 41.415 0.300 1 363 40 40 GLY N N 106.573 0.300 1 364 41 41 ILE H H 8.917 0.030 1 365 41 41 ILE HA H 4.527 0.030 1 366 41 41 ILE HB H 1.586 0.030 1 367 41 41 ILE HD1 H 0.576 0.030 1 368 41 41 ILE HG12 H 1.116 0.030 2 369 41 41 ILE HG13 H 0.681 0.030 2 370 41 41 ILE HG2 H 0.845 0.030 1 371 41 41 ILE C C 172.692 0.300 1 372 41 41 ILE CA C 57.597 0.300 1 373 41 41 ILE CB C 37.840 0.300 1 374 41 41 ILE CD1 C 12.820 0.300 1 375 41 41 ILE CG1 C 25.395 0.300 1 376 41 41 ILE CG2 C 15.655 0.300 1 377 41 41 ILE N N 121.746 0.300 1 378 42 42 GLN H H 9.063 0.030 1 379 42 42 GLN HA H 5.655 0.030 1 380 42 42 GLN HB2 H 1.375 0.030 1 381 42 42 GLN HB3 H 1.375 0.030 1 382 42 42 GLN HE21 H 7.554 0.030 2 383 42 42 GLN HE22 H 6.525 0.030 2 384 42 42 GLN HG2 H 1.956 0.030 2 385 42 42 GLN HG3 H 1.855 0.030 2 386 42 42 GLN C C 172.841 0.300 1 387 42 42 GLN CA C 50.789 0.300 1 388 42 42 GLN CB C 28.898 0.300 1 389 42 42 GLN CG C 31.111 0.300 1 390 42 42 GLN N N 125.141 0.300 1 391 42 42 GLN NE2 N 110.838 0.300 1 392 43 43 TYR H H 9.066 0.030 1 393 43 43 TYR HA H 5.922 0.030 1 394 43 43 TYR HB2 H 2.863 0.030 2 395 43 43 TYR HB3 H 2.130 0.030 2 396 43 43 TYR HD1 H 6.519 0.030 1 397 43 43 TYR HD2 H 6.519 0.030 1 398 43 43 TYR HE1 H 6.420 0.030 1 399 43 43 TYR HE2 H 6.420 0.030 1 400 43 43 TYR C C 171.219 0.300 1 401 43 43 TYR CA C 53.349 0.300 1 402 43 43 TYR CB C 41.074 0.300 1 403 43 43 TYR CD1 C 130.417 0.300 1 404 43 43 TYR CD2 C 130.417 0.300 1 405 43 43 TYR CE1 C 115.967 0.300 1 406 43 43 TYR CE2 C 115.967 0.300 1 407 43 43 TYR N N 118.018 0.300 1 408 44 44 ARG H H 8.400 0.030 1 409 44 44 ARG HA H 4.542 0.030 1 410 44 44 ARG HB2 H 1.333 0.030 2 411 44 44 ARG HB3 H 1.143 0.030 2 412 44 44 ARG HD2 H 2.266 0.030 2 413 44 44 ARG HD3 H 1.441 0.030 2 414 44 44 ARG HG2 H 1.021 0.030 2 415 44 44 ARG HG3 H 0.898 0.030 2 416 44 44 ARG C C 171.974 0.300 1 417 44 44 ARG CA C 52.453 0.300 1 418 44 44 ARG CB C 31.125 0.300 1 419 44 44 ARG CD C 41.057 0.300 1 420 44 44 ARG CG C 22.136 0.300 1 421 44 44 ARG N N 115.214 0.300 1 422 45 45 ALA H H 8.846 0.030 1 423 45 45 ALA HA H 3.894 0.030 1 424 45 45 ALA HB H 1.133 0.030 1 425 45 45 ALA C C 175.721 0.300 1 426 45 45 ALA CA C 50.372 0.300 1 427 45 45 ALA CB C 15.732 0.300 1 428 45 45 ALA N N 126.463 0.300 1 429 46 46 ALA H H 8.282 0.030 1 430 46 46 ALA HA H 3.922 0.030 1 431 46 46 ALA HB H 1.010 0.030 1 432 46 46 ALA C C 176.236 0.300 1 433 46 46 ALA CA C 50.773 0.300 1 434 46 46 ALA CB C 16.244 0.300 1 435 46 46 ALA N N 126.301 0.300 1 436 47 47 GLY HA2 H 3.882 0.030 2 437 47 47 GLY HA3 H 3.695 0.030 2 438 47 47 GLY C C 171.795 0.300 1 439 47 47 GLY CA C 43.327 0.300 1 440 48 48 THR H H 7.145 0.030 1 441 48 48 THR HA H 4.417 0.030 1 442 48 48 THR HB H 4.037 0.030 1 443 48 48 THR HG2 H 0.978 0.030 1 444 48 48 THR C C 171.325 0.300 1 445 48 48 THR CA C 58.271 0.300 1 446 48 48 THR CB C 68.846 0.300 1 447 48 48 THR CG2 C 18.917 0.300 1 448 48 48 THR N N 110.190 0.300 1 449 49 49 GLU H H 8.346 0.030 1 450 49 49 GLU HA H 4.277 0.030 1 451 49 49 GLU HB2 H 2.016 0.030 2 452 49 49 GLU HB3 H 1.661 0.030 2 453 49 49 GLU HG2 H 2.079 0.030 2 454 49 49 GLU HG3 H 2.014 0.030 2 455 49 49 GLU C C 174.109 0.300 1 456 49 49 GLU CA C 52.909 0.300 1 457 49 49 GLU CB C 27.845 0.300 1 458 49 49 GLU CG C 33.791 0.300 1 459 49 49 GLU N N 119.985 0.300 1 460 50 50 GLY H H 7.617 0.030 1 461 50 50 GLY HA2 H 3.935 0.030 1 462 50 50 GLY HA3 H 3.935 0.030 1 463 50 50 GLY C C 168.223 0.300 1 464 50 50 GLY CA C 42.121 0.300 1 465 50 50 GLY N N 108.670 0.300 1 466 51 51 PRO HA H 4.298 0.030 1 467 51 51 PRO HB2 H 2.158 0.030 2 468 51 51 PRO HB3 H 1.708 0.030 2 469 51 51 PRO HD2 H 3.425 0.030 1 470 51 51 PRO HD3 H 3.425 0.030 1 471 51 51 PRO HG2 H 1.859 0.030 2 472 51 51 PRO HG3 H 1.814 0.030 2 473 51 51 PRO C C 175.067 0.300 1 474 51 51 PRO CA C 60.175 0.300 1 475 51 51 PRO CB C 30.052 0.300 1 476 51 51 PRO CD C 47.112 0.300 1 477 51 51 PRO CG C 24.695 0.300 1 478 52 52 PHE H H 8.442 0.030 1 479 52 52 PHE HA H 3.981 0.030 1 480 52 52 PHE HB2 H 2.725 0.030 2 481 52 52 PHE HB3 H 2.598 0.030 2 482 52 52 PHE HD1 H 6.892 0.030 1 483 52 52 PHE HD2 H 6.892 0.030 1 484 52 52 PHE HE1 H 6.944 0.030 1 485 52 52 PHE HE2 H 6.944 0.030 1 486 52 52 PHE HZ H 6.998 0.030 1 487 52 52 PHE C C 175.141 0.300 1 488 52 52 PHE CA C 56.808 0.300 1 489 52 52 PHE CB C 36.830 0.300 1 490 52 52 PHE CD1 C 129.273 0.300 1 491 52 52 PHE CD2 C 129.273 0.300 1 492 52 52 PHE CE1 C 128.616 0.300 1 493 52 52 PHE CE2 C 128.616 0.300 1 494 52 52 PHE CZ C 126.923 0.300 1 495 52 52 PHE N N 118.707 0.300 1 496 53 53 GLN H H 8.778 0.030 1 497 53 53 GLN HA H 4.149 0.030 1 498 53 53 GLN HB2 H 1.442 0.030 2 499 53 53 GLN HB3 H 0.729 0.030 2 500 53 53 GLN HE21 H 7.206 0.030 2 501 53 53 GLN HE22 H 6.742 0.030 2 502 53 53 GLN HG2 H 2.086 0.030 2 503 53 53 GLN HG3 H 2.007 0.030 2 504 53 53 GLN C C 172.773 0.300 1 505 53 53 GLN CA C 52.999 0.300 1 506 53 53 GLN CB C 26.962 0.300 1 507 53 53 GLN CG C 32.266 0.300 1 508 53 53 GLN N N 122.164 0.300 1 509 53 53 GLN NE2 N 111.459 0.300 1 510 54 54 GLU H H 8.432 0.030 1 511 54 54 GLU HA H 5.533 0.030 1 512 54 54 GLU HB2 H 1.833 0.030 2 513 54 54 GLU HB3 H 1.755 0.030 2 514 54 54 GLU HG2 H 1.961 0.030 2 515 54 54 GLU HG3 H 1.848 0.030 2 516 54 54 GLU C C 173.930 0.300 1 517 54 54 GLU CA C 52.981 0.300 1 518 54 54 GLU CB C 31.712 0.300 1 519 54 54 GLU CG C 34.816 0.300 1 520 54 54 GLU N N 119.688 0.300 1 521 55 55 VAL H H 9.077 0.030 1 522 55 55 VAL HA H 4.180 0.030 1 523 55 55 VAL HB H 1.817 0.030 1 524 55 55 VAL HG1 H 1.033 0.030 1 525 55 55 VAL HG2 H 0.804 0.030 1 526 55 55 VAL C C 171.811 0.300 1 527 55 55 VAL CA C 59.664 0.300 1 528 55 55 VAL CB C 31.827 0.300 1 529 55 55 VAL CG1 C 18.600 0.300 2 530 55 55 VAL CG2 C 18.431 0.300 2 531 55 55 VAL N N 125.328 0.300 1 532 56 56 ASP H H 8.639 0.030 1 533 56 56 ASP HA H 5.250 0.030 1 534 56 56 ASP HB2 H 2.485 0.030 1 535 56 56 ASP HB3 H 2.485 0.030 1 536 56 56 ASP C C 174.252 0.300 1 537 56 56 ASP CA C 50.108 0.300 1 538 56 56 ASP CB C 41.407 0.300 1 539 56 56 ASP N N 125.773 0.300 1 540 57 57 GLY H H 7.222 0.030 1 541 57 57 GLY HA2 H 3.479 0.030 2 542 57 57 GLY HA3 H 2.719 0.030 2 543 57 57 GLY C C 172.281 0.300 1 544 57 57 GLY CA C 43.919 0.300 1 545 57 57 GLY N N 105.564 0.300 1 546 58 58 VAL H H 8.338 0.030 1 547 58 58 VAL HA H 3.860 0.030 1 548 58 58 VAL HB H 2.078 0.030 1 549 58 58 VAL HG1 H 1.156 0.030 1 550 58 58 VAL HG2 H 0.269 0.030 1 551 58 58 VAL C C 173.981 0.300 1 552 58 58 VAL CA C 61.233 0.300 1 553 58 58 VAL CB C 29.708 0.300 1 554 58 58 VAL CG1 C 19.308 0.300 2 555 58 58 VAL CG2 C 18.437 0.300 2 556 58 58 VAL N N 121.466 0.300 1 557 59 59 ALA H H 9.038 0.030 1 558 59 59 ALA HA H 4.676 0.030 1 559 59 59 ALA HB H 1.551 0.030 1 560 59 59 ALA C C 175.105 0.300 1 561 59 59 ALA CA C 50.866 0.300 1 562 59 59 ALA CB C 17.647 0.300 1 563 59 59 ALA N N 130.928 0.300 1 564 60 60 THR H H 7.445 0.030 1 565 60 60 THR HA H 4.642 0.030 1 566 60 60 THR HB H 4.363 0.030 1 567 60 60 THR HG2 H 1.212 0.030 1 568 60 60 THR C C 169.528 0.300 1 569 60 60 THR CA C 57.101 0.300 1 570 60 60 THR CB C 67.982 0.300 1 571 60 60 THR CG2 C 18.875 0.300 1 572 60 60 THR N N 109.256 0.300 1 573 61 61 THR H H 7.325 0.030 1 574 61 61 THR HA H 2.896 0.030 1 575 61 61 THR HB H 3.872 0.030 1 576 61 61 THR HG2 H 0.679 0.030 1 577 61 61 THR C C 169.678 0.300 1 578 61 61 THR CA C 57.246 0.300 1 579 61 61 THR CB C 63.794 0.300 1 580 61 61 THR CG2 C 18.891 0.300 1 581 61 61 THR N N 105.670 0.300 1 582 62 62 ARG H H 6.490 0.030 1 583 62 62 ARG HA H 4.698 0.030 1 584 62 62 ARG HB2 H 1.400 0.030 2 585 62 62 ARG HB3 H 1.301 0.030 2 586 62 62 ARG HD2 H 2.861 0.030 1 587 62 62 ARG HD3 H 2.861 0.030 1 588 62 62 ARG HG2 H 1.176 0.030 2 589 62 62 ARG HG3 H 1.109 0.030 2 590 62 62 ARG C C 172.881 0.300 1 591 62 62 ARG CA C 52.276 0.300 1 592 62 62 ARG CB C 30.774 0.300 1 593 62 62 ARG CD C 41.193 0.300 1 594 62 62 ARG CG C 24.236 0.300 1 595 62 62 ARG N N 117.485 0.300 1 596 63 63 TYR H H 8.891 0.030 1 597 63 63 TYR HA H 4.356 0.030 1 598 63 63 TYR HB2 H 3.212 0.030 2 599 63 63 TYR HB3 H 2.512 0.030 2 600 63 63 TYR HD1 H 6.907 0.030 1 601 63 63 TYR HD2 H 6.907 0.030 1 602 63 63 TYR HE1 H 6.753 0.030 1 603 63 63 TYR HE2 H 6.753 0.030 1 604 63 63 TYR C C 170.393 0.300 1 605 63 63 TYR CA C 57.284 0.300 1 606 63 63 TYR CB C 41.467 0.300 1 607 63 63 TYR CD1 C 131.221 0.300 1 608 63 63 TYR CD2 C 131.221 0.300 1 609 63 63 TYR CE1 C 116.169 0.300 1 610 63 63 TYR CE2 C 116.169 0.300 1 611 63 63 TYR N N 124.712 0.300 1 612 64 64 SER H H 7.244 0.030 1 613 64 64 SER HA H 5.077 0.030 1 614 64 64 SER HB2 H 3.254 0.030 2 615 64 64 SER HB3 H 3.217 0.030 2 616 64 64 SER C C 169.712 0.300 1 617 64 64 SER CA C 54.181 0.300 1 618 64 64 SER CB C 61.122 0.300 1 619 64 64 SER N N 120.593 0.300 1 620 65 65 ILE H H 8.686 0.030 1 621 65 65 ILE HA H 3.937 0.030 1 622 65 65 ILE HB H 1.529 0.030 1 623 65 65 ILE HD1 H 0.735 0.030 1 624 65 65 ILE HG12 H 1.330 0.030 2 625 65 65 ILE HG13 H 1.122 0.030 2 626 65 65 ILE HG2 H 0.308 0.030 1 627 65 65 ILE C C 172.217 0.300 1 628 65 65 ILE CA C 58.288 0.300 1 629 65 65 ILE CB C 36.110 0.300 1 630 65 65 ILE CD1 C 12.197 0.300 1 631 65 65 ILE CG1 C 26.276 0.300 1 632 65 65 ILE CG2 C 16.151 0.300 1 633 65 65 ILE N N 127.792 0.300 1 634 66 66 GLY H H 7.883 0.030 1 635 66 66 GLY HA2 H 4.799 0.030 2 636 66 66 GLY HA3 H 3.468 0.030 2 637 66 66 GLY C C 171.983 0.300 1 638 66 66 GLY CA C 40.534 0.300 1 639 66 66 GLY N N 112.632 0.300 1 640 67 67 GLY H H 8.483 0.030 1 641 67 67 GLY HA2 H 3.836 0.030 2 642 67 67 GLY HA3 H 3.682 0.030 2 643 67 67 GLY C C 172.954 0.300 1 644 67 67 GLY CA C 43.568 0.300 1 645 67 67 GLY N N 104.625 0.300 1 646 68 68 LEU H H 8.236 0.030 1 647 68 68 LEU HA H 4.154 0.030 1 648 68 68 LEU HB2 H 1.156 0.030 2 649 68 68 LEU HB3 H 0.931 0.030 2 650 68 68 LEU HD1 H 0.108 0.030 1 651 68 68 LEU HD2 H -0.159 0.030 1 652 68 68 LEU HG H 1.023 0.030 1 653 68 68 LEU C C 173.838 0.300 1 654 68 68 LEU CA C 51.025 0.300 1 655 68 68 LEU CB C 38.837 0.300 1 656 68 68 LEU CD1 C 23.789 0.300 2 657 68 68 LEU CD2 C 17.550 0.300 2 658 68 68 LEU CG C 23.622 0.300 1 659 68 68 LEU N N 118.919 0.300 1 660 69 69 SER H H 8.284 0.030 1 661 69 69 SER HA H 4.765 0.030 1 662 69 69 SER HB2 H 3.859 0.030 2 663 69 69 SER HB3 H 3.759 0.030 2 664 69 69 SER C C 170.044 0.300 1 665 69 69 SER CA C 54.639 0.300 1 666 69 69 SER CB C 61.216 0.300 1 667 69 69 SER N N 116.361 0.300 1 668 70 70 PRO HA H 5.141 0.030 1 669 70 70 PRO HB2 H 2.153 0.030 2 670 70 70 PRO HB3 H 1.713 0.030 2 671 70 70 PRO HD2 H 3.813 0.030 2 672 70 70 PRO HD3 H 3.608 0.030 2 673 70 70 PRO HG2 H 1.912 0.030 2 674 70 70 PRO HG3 H 1.786 0.030 2 675 70 70 PRO C C 174.858 0.300 1 676 70 70 PRO CA C 60.810 0.300 1 677 70 70 PRO CB C 30.657 0.300 1 678 70 70 PRO CD C 48.921 0.300 1 679 70 70 PRO CG C 25.025 0.300 1 680 71 71 PHE H H 8.139 0.030 1 681 71 71 PHE HA H 4.202 0.030 1 682 71 71 PHE HB2 H 3.323 0.030 2 683 71 71 PHE HB3 H 2.749 0.030 2 684 71 71 PHE HD1 H 7.173 0.030 1 685 71 71 PHE HD2 H 7.173 0.030 1 686 71 71 PHE HE1 H 7.279 0.030 1 687 71 71 PHE HE2 H 7.279 0.030 1 688 71 71 PHE HZ H 7.182 0.030 1 689 71 71 PHE C C 172.870 0.300 1 690 71 71 PHE CA C 55.410 0.300 1 691 71 71 PHE CB C 36.027 0.300 1 692 71 71 PHE CD1 C 129.473 0.300 1 693 71 71 PHE CD2 C 129.473 0.300 1 694 71 71 PHE CE1 C 129.124 0.300 1 695 71 71 PHE CE2 C 129.124 0.300 1 696 71 71 PHE CZ C 127.008 0.300 1 697 71 71 PHE N N 125.409 0.300 1 698 72 72 SER H H 8.182 0.030 1 699 72 72 SER HA H 4.755 0.030 1 700 72 72 SER HB2 H 3.639 0.030 2 701 72 72 SER HB3 H 3.398 0.030 2 702 72 72 SER C C 168.850 0.300 1 703 72 72 SER CA C 55.926 0.300 1 704 72 72 SER CB C 64.208 0.300 1 705 72 72 SER N N 113.509 0.300 1 706 73 73 GLU H H 8.422 0.030 1 707 73 73 GLU HA H 4.966 0.030 1 708 73 73 GLU HB2 H 1.810 0.030 2 709 73 73 GLU HB3 H 1.622 0.030 2 710 73 73 GLU HG2 H 2.041 0.030 2 711 73 73 GLU HG3 H 1.873 0.030 2 712 73 73 GLU C C 173.192 0.300 1 713 73 73 GLU CA C 52.815 0.300 1 714 73 73 GLU CB C 29.416 0.300 1 715 73 73 GLU CG C 34.871 0.300 1 716 73 73 GLU N N 123.046 0.300 1 717 74 74 TYR H H 9.205 0.030 1 718 74 74 TYR HA H 4.799 0.030 1 719 74 74 TYR HB2 H 2.518 0.030 2 720 74 74 TYR HB3 H 2.146 0.030 2 721 74 74 TYR HD1 H 6.758 0.030 1 722 74 74 TYR HD2 H 6.758 0.030 1 723 74 74 TYR HE1 H 6.804 0.030 1 724 74 74 TYR HE2 H 6.804 0.030 1 725 74 74 TYR C C 170.775 0.300 1 726 74 74 TYR CA C 55.291 0.300 1 727 74 74 TYR CB C 42.943 0.300 1 728 74 74 TYR CD1 C 130.380 0.300 1 729 74 74 TYR CD2 C 130.380 0.300 1 730 74 74 TYR CE1 C 116.417 0.300 1 731 74 74 TYR CE2 C 116.417 0.300 1 732 74 74 TYR N N 125.351 0.300 1 733 75 75 ALA H H 8.639 0.030 1 734 75 75 ALA HA H 5.271 0.030 1 735 75 75 ALA HB H 1.200 0.030 1 736 75 75 ALA C C 173.698 0.300 1 737 75 75 ALA CA C 47.904 0.300 1 738 75 75 ALA CB C 19.634 0.300 1 739 75 75 ALA N N 121.555 0.300 1 740 76 76 PHE H H 9.066 0.030 1 741 76 76 PHE HA H 5.496 0.030 1 742 76 76 PHE HB2 H 2.662 0.030 1 743 76 76 PHE HB3 H 2.662 0.030 1 744 76 76 PHE HD1 H 6.930 0.030 1 745 76 76 PHE HD2 H 6.930 0.030 1 746 76 76 PHE HE1 H 6.743 0.030 1 747 76 76 PHE HE2 H 6.743 0.030 1 748 76 76 PHE HZ H 6.519 0.030 1 749 76 76 PHE C C 172.268 0.300 1 750 76 76 PHE CA C 54.216 0.300 1 751 76 76 PHE CB C 41.901 0.300 1 752 76 76 PHE CD1 C 130.168 0.300 1 753 76 76 PHE CD2 C 130.168 0.300 1 754 76 76 PHE CE1 C 128.268 0.300 1 755 76 76 PHE CE2 C 128.268 0.300 1 756 76 76 PHE CZ C 126.590 0.300 1 757 76 76 PHE N N 116.545 0.300 1 758 77 77 ARG H H 9.216 0.030 1 759 77 77 ARG HA H 4.357 0.030 1 760 77 77 ARG HB2 H 1.713 0.030 2 761 77 77 ARG HB3 H 1.310 0.030 2 762 77 77 ARG HD2 H 2.743 0.030 2 763 77 77 ARG HD3 H 2.558 0.030 2 764 77 77 ARG HE H 6.403 0.030 1 765 77 77 ARG HG2 H 1.333 0.030 2 766 77 77 ARG HG3 H 0.885 0.030 2 767 77 77 ARG C C 169.998 0.300 1 768 77 77 ARG CA C 52.414 0.300 1 769 77 77 ARG CB C 30.794 0.300 1 770 77 77 ARG CD C 41.245 0.300 1 771 77 77 ARG CG C 22.869 0.300 1 772 77 77 ARG N N 115.738 0.300 1 773 77 77 ARG NE N 82.307 0.300 1 774 78 78 VAL H H 8.135 0.030 1 775 78 78 VAL HA H 4.884 0.030 1 776 78 78 VAL HB H 0.837 0.030 1 777 78 78 VAL HG1 H -0.182 0.030 1 778 78 78 VAL HG2 H -0.292 0.030 1 779 78 78 VAL C C 171.098 0.300 1 780 78 78 VAL CA C 57.566 0.300 1 781 78 78 VAL CB C 33.146 0.300 1 782 78 78 VAL CG1 C 18.529 0.300 2 783 78 78 VAL CG2 C 18.080 0.300 2 784 78 78 VAL N N 117.942 0.300 1 785 79 79 LEU H H 9.167 0.030 1 786 79 79 LEU HA H 4.575 0.030 1 787 79 79 LEU HB2 H 1.481 0.030 2 788 79 79 LEU HB3 H 0.981 0.030 2 789 79 79 LEU HD1 H 0.556 0.030 1 790 79 79 LEU HD2 H 0.564 0.030 1 791 79 79 LEU HG H 1.396 0.030 1 792 79 79 LEU C C 171.447 0.300 1 793 79 79 LEU CA C 51.642 0.300 1 794 79 79 LEU CB C 42.776 0.300 1 795 79 79 LEU CD1 C 24.860 0.300 2 796 79 79 LEU CD2 C 22.786 0.300 2 797 79 79 LEU CG C 23.965 0.300 1 798 79 79 LEU N N 123.913 0.300 1 799 80 80 ALA H H 9.325 0.030 1 800 80 80 ALA HA H 4.654 0.030 1 801 80 80 ALA HB H 1.247 0.030 1 802 80 80 ALA C C 172.070 0.300 1 803 80 80 ALA CA C 48.169 0.300 1 804 80 80 ALA CB C 20.366 0.300 1 805 80 80 ALA N N 124.135 0.300 1 806 81 81 VAL H H 7.953 0.030 1 807 81 81 VAL HA H 4.293 0.030 1 808 81 81 VAL HB H 0.631 0.030 1 809 81 81 VAL HG1 H 0.454 0.030 1 810 81 81 VAL HG2 H 0.435 0.030 1 811 81 81 VAL C C 172.873 0.300 1 812 81 81 VAL CA C 58.959 0.300 1 813 81 81 VAL CB C 31.412 0.300 1 814 81 81 VAL CG1 C 18.658 0.300 2 815 81 81 VAL CG2 C 19.316 0.300 2 816 81 81 VAL N N 118.503 0.300 1 817 82 82 ASN H H 8.262 0.030 1 818 82 82 ASN HA H 4.945 0.030 1 819 82 82 ASN HB2 H 3.456 0.030 2 820 82 82 ASN HB3 H 2.671 0.030 2 821 82 82 ASN HD21 H 7.722 0.030 2 822 82 82 ASN HD22 H 6.906 0.030 2 823 82 82 ASN C C 173.273 0.300 1 824 82 82 ASN CA C 48.714 0.300 1 825 82 82 ASN CB C 36.796 0.300 1 826 82 82 ASN N N 125.425 0.300 1 827 82 82 ASN ND2 N 109.131 0.300 1 828 83 83 SER HA H 3.966 0.030 1 829 83 83 SER HB2 H 3.775 0.030 1 830 83 83 SER HB3 H 3.775 0.030 1 831 83 83 SER C C 172.812 0.300 1 832 83 83 SER CA C 59.047 0.300 1 833 83 83 SER CB C 60.406 0.300 1 834 84 84 ILE H H 7.803 0.030 1 835 84 84 ILE HA H 3.862 0.030 1 836 84 84 ILE HB H 1.934 0.030 1 837 84 84 ILE HD1 H 0.576 0.030 1 838 84 84 ILE HG12 H 1.126 0.030 1 839 84 84 ILE HG13 H 1.126 0.030 1 840 84 84 ILE HG2 H 0.670 0.030 1 841 84 84 ILE C C 174.481 0.300 1 842 84 84 ILE CA C 59.188 0.300 1 843 84 84 ILE CB C 34.677 0.300 1 844 84 84 ILE CD1 C 8.611 0.300 1 845 84 84 ILE CG1 C 25.602 0.300 1 846 84 84 ILE CG2 C 15.135 0.300 1 847 84 84 ILE N N 121.222 0.300 1 848 85 85 GLY H H 7.435 0.030 1 849 85 85 GLY HA2 H 4.149 0.030 2 850 85 85 GLY HA3 H 3.747 0.030 2 851 85 85 GLY C C 168.589 0.300 1 852 85 85 GLY CA C 42.931 0.300 1 853 85 85 GLY N N 106.320 0.300 1 854 86 86 ARG H H 8.190 0.030 1 855 86 86 ARG HA H 4.452 0.030 1 856 86 86 ARG HB2 H 1.699 0.030 2 857 86 86 ARG HB3 H 1.549 0.030 2 858 86 86 ARG HD2 H 3.174 0.030 2 859 86 86 ARG HD3 H 2.927 0.030 2 860 86 86 ARG HG2 H 1.529 0.030 2 861 86 86 ARG HG3 H 1.450 0.030 2 862 86 86 ARG C C 175.286 0.300 1 863 86 86 ARG CA C 53.223 0.300 1 864 86 86 ARG CB C 29.517 0.300 1 865 86 86 ARG CD C 41.362 0.300 1 866 86 86 ARG CG C 25.437 0.300 1 867 86 86 ARG N N 118.339 0.300 1 868 87 87 GLY H H 8.900 0.030 1 869 87 87 GLY HA2 H 4.211 0.030 2 870 87 87 GLY HA3 H 3.967 0.030 2 871 87 87 GLY C C 168.101 0.300 1 872 87 87 GLY CA C 42.281 0.300 1 873 87 87 GLY N N 113.482 0.300 1 874 88 88 PRO HA H 4.563 0.030 1 875 88 88 PRO HB2 H 2.208 0.030 2 876 88 88 PRO HB3 H 1.862 0.030 2 877 88 88 PRO HD2 H 3.519 0.030 2 878 88 88 PRO HD3 H 3.385 0.030 2 879 88 88 PRO HG2 H 1.966 0.030 2 880 88 88 PRO HG3 H 1.774 0.030 2 881 88 88 PRO CA C 60.994 0.300 1 882 88 88 PRO CB C 29.873 0.300 1 883 88 88 PRO CD C 47.183 0.300 1 884 88 88 PRO CG C 24.844 0.300 1 885 89 89 PRO HA H 4.490 0.030 1 886 89 89 PRO HB2 H 1.718 0.030 2 887 89 89 PRO HB3 H 1.565 0.030 2 888 89 89 PRO HD2 H 3.532 0.030 2 889 89 89 PRO HG2 H 1.768 0.030 2 890 89 89 PRO HG3 H 1.633 0.030 2 891 89 89 PRO C C 174.543 0.300 1 892 89 89 PRO CA C 59.435 0.300 1 893 89 89 PRO CB C 29.805 0.300 1 894 89 89 PRO CD C 47.442 0.300 1 895 89 89 PRO CG C 24.283 0.300 1 896 90 90 SER H H 8.808 0.030 1 897 90 90 SER HA H 4.202 0.030 1 898 90 90 SER HB2 H 4.181 0.030 2 899 90 90 SER HB3 H 3.672 0.030 2 900 90 90 SER C C 171.870 0.300 1 901 90 90 SER CA C 55.868 0.300 1 902 90 90 SER CB C 64.504 0.300 1 903 90 90 SER N N 113.781 0.300 1 904 91 91 GLU H H 8.291 0.030 1 905 91 91 GLU HA H 4.131 0.030 1 906 91 91 GLU HB2 H 2.064 0.030 2 907 91 91 GLU HB3 H 1.907 0.030 2 908 91 91 GLU HG2 H 2.400 0.030 2 909 91 91 GLU HG3 H 2.319 0.030 2 910 91 91 GLU C C 174.882 0.300 1 911 91 91 GLU CA C 54.984 0.300 1 912 91 91 GLU CB C 27.643 0.300 1 913 91 91 GLU CG C 34.047 0.300 1 914 91 91 GLU N N 117.930 0.300 1 915 92 92 ALA H H 8.605 0.030 1 916 92 92 ALA HA H 5.068 0.030 1 917 92 92 ALA HB H 1.237 0.030 1 918 92 92 ALA C C 176.227 0.300 1 919 92 92 ALA CA C 48.997 0.300 1 920 92 92 ALA CB C 17.756 0.300 1 921 92 92 ALA N N 126.421 0.300 1 922 93 93 VAL H H 9.051 0.030 1 923 93 93 VAL HA H 4.642 0.030 1 924 93 93 VAL HB H 2.025 0.030 1 925 93 93 VAL HG1 H 0.878 0.030 1 926 93 93 VAL HG2 H 0.862 0.030 1 927 93 93 VAL C C 172.010 0.300 1 928 93 93 VAL CA C 57.495 0.300 1 929 93 93 VAL CB C 32.774 0.300 1 930 93 93 VAL CG1 C 19.335 0.300 2 931 93 93 VAL CG2 C 18.224 0.300 2 932 93 93 VAL N N 117.322 0.300 1 933 94 94 ARG H H 8.470 0.030 1 934 94 94 ARG HA H 5.692 0.030 1 935 94 94 ARG HB2 H 1.789 0.030 2 936 94 94 ARG HB3 H 1.640 0.030 2 937 94 94 ARG HD2 H 3.059 0.030 1 938 94 94 ARG HD3 H 3.059 0.030 1 939 94 94 ARG HG2 H 1.586 0.030 2 940 94 94 ARG HG3 H 1.416 0.030 2 941 94 94 ARG C C 173.635 0.300 1 942 94 94 ARG CA C 52.038 0.300 1 943 94 94 ARG CB C 30.966 0.300 1 944 94 94 ARG CD C 41.177 0.300 1 945 94 94 ARG CG C 25.398 0.300 1 946 94 94 ARG N N 122.258 0.300 1 947 95 95 ALA H H 9.051 0.030 1 948 95 95 ALA HA H 4.642 0.030 1 949 95 95 ALA HB H 1.425 0.030 1 950 95 95 ALA C C 172.285 0.300 1 951 95 95 ALA CA C 49.191 0.300 1 952 95 95 ALA CB C 22.562 0.300 1 953 95 95 ALA N N 121.931 0.300 1 954 96 96 ARG H H 8.550 0.030 1 955 96 96 ARG HA H 5.407 0.030 1 956 96 96 ARG HB2 H 1.661 0.030 2 957 96 96 ARG HB3 H 1.447 0.030 2 958 96 96 ARG HD2 H 2.725 0.030 1 959 96 96 ARG HD3 H 2.725 0.030 1 960 96 96 ARG HG2 H 1.577 0.030 2 961 96 96 ARG HG3 H 1.178 0.030 2 962 96 96 ARG C C 174.547 0.300 1 963 96 96 ARG CA C 51.439 0.300 1 964 96 96 ARG CB C 30.708 0.300 1 965 96 96 ARG CD C 40.953 0.300 1 966 96 96 ARG CG C 24.945 0.300 1 967 96 96 ARG N N 121.155 0.300 1 968 97 97 THR H H 8.797 0.030 1 969 97 97 THR HA H 4.116 0.030 1 970 97 97 THR HB H 4.115 0.030 1 971 97 97 THR HG2 H 1.018 0.030 1 972 97 97 THR C C 173.577 0.300 1 973 97 97 THR CA C 58.800 0.300 1 974 97 97 THR CB C 67.461 0.300 1 975 97 97 THR CG2 C 22.136 0.300 1 976 97 97 THR N N 114.657 0.300 1 977 98 98 GLY H H 7.505 0.030 1 978 98 98 GLY HA2 H 3.866 0.030 2 979 98 98 GLY HA3 H 3.743 0.030 2 980 98 98 GLY C C 170.637 0.300 1 981 98 98 GLY CA C 42.332 0.300 1 982 98 98 GLY N N 106.172 0.300 1 983 99 99 GLU H H 8.145 0.030 1 984 99 99 GLU HA H 4.210 0.030 1 985 99 99 GLU HB2 H 1.862 0.030 2 986 99 99 GLU HB3 H 1.727 0.030 2 987 99 99 GLU HG2 H 2.059 0.030 2 988 99 99 GLU HG3 H 1.991 0.030 2 989 99 99 GLU C C 174.134 0.300 1 990 99 99 GLU CA C 53.828 0.300 1 991 99 99 GLU CB C 28.774 0.300 1 992 99 99 GLU CG C 34.099 0.300 1 993 99 99 GLU N N 117.634 0.300 1 994 100 100 GLN H H 8.647 0.030 1 995 100 100 GLN HA H 4.247 0.030 1 996 100 100 GLN HB2 H 1.977 0.030 2 997 100 100 GLN HB3 H 1.862 0.030 2 998 100 100 GLN HE21 H 7.451 0.030 2 999 100 100 GLN HE22 H 6.751 0.030 2 1000 100 100 GLN HG2 H 2.238 0.030 1 1001 100 100 GLN HG3 H 2.238 0.030 1 1002 100 100 GLN C C 173.348 0.300 1 1003 100 100 GLN CA C 53.634 0.300 1 1004 100 100 GLN CB C 27.392 0.300 1 1005 100 100 GLN CG C 31.419 0.300 1 1006 100 100 GLN N N 121.960 0.300 1 1007 100 100 GLN NE2 N 111.870 0.300 1 1008 101 101 SER H H 8.416 0.030 1 1009 101 101 SER HA H 4.418 0.030 1 1010 101 101 SER HB2 H 3.768 0.030 2 1011 101 101 SER C C 172.148 0.300 1 1012 101 101 SER CA C 55.926 0.300 1 1013 101 101 SER CB C 61.617 0.300 1 1014 101 101 SER N N 118.609 0.300 1 1015 102 102 GLY H H 8.233 0.030 1 1016 102 102 GLY HA2 H 4.080 0.030 2 1017 102 102 GLY HA3 H 3.981 0.030 2 1018 102 102 GLY C C 169.461 0.300 1 1019 102 102 GLY CA C 42.332 0.300 1 1020 102 102 GLY N N 110.483 0.300 1 1021 103 103 PRO HA H 4.618 0.030 1 1022 103 103 PRO HB2 H 2.252 0.030 2 1023 103 103 PRO HB3 H 1.771 0.030 2 1024 103 103 PRO HD2 H 3.516 0.030 2 1025 103 103 PRO HD3 H 3.385 0.030 2 1026 103 103 PRO HG2 H 1.965 0.030 2 1027 103 103 PRO HG3 H 1.799 0.030 2 1028 103 103 PRO CA C 57.843 0.300 1 1029 103 103 PRO CB C 28.671 0.300 1 1030 103 103 PRO CD C 47.199 0.300 1 1031 103 103 PRO CG C 24.845 0.300 1 stop_ save_