data_10259 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structures of the PDZ domain of human unnamed protein product ; _BMRB_accession_number 10259 _BMRB_flat_file_name bmr10259.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" 409 "15N chemical shifts" 98 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 PDZ domain of human unnamed protein product' _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 'human unnamed protein product' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PDZ 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 'PDZ domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; GSSGSSGQASGHFSVELVRG YAGFGLTLGGGRDVAGDTPL AVRGLLKDGPAQRCGRLEVG DLVLHINGESTQGLTHAQAV ERIRAGGPQLHLVIRRPLSG PSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 GLN 9 ALA 10 SER 11 GLY 12 HIS 13 PHE 14 SER 15 VAL 16 GLU 17 LEU 18 VAL 19 ARG 20 GLY 21 TYR 22 ALA 23 GLY 24 PHE 25 GLY 26 LEU 27 THR 28 LEU 29 GLY 30 GLY 31 GLY 32 ARG 33 ASP 34 VAL 35 ALA 36 GLY 37 ASP 38 THR 39 PRO 40 LEU 41 ALA 42 VAL 43 ARG 44 GLY 45 LEU 46 LEU 47 LYS 48 ASP 49 GLY 50 PRO 51 ALA 52 GLN 53 ARG 54 CYS 55 GLY 56 ARG 57 LEU 58 GLU 59 VAL 60 GLY 61 ASP 62 LEU 63 VAL 64 LEU 65 HIS 66 ILE 67 ASN 68 GLY 69 GLU 70 SER 71 THR 72 GLN 73 GLY 74 LEU 75 THR 76 HIS 77 ALA 78 GLN 79 ALA 80 VAL 81 GLU 82 ARG 83 ILE 84 ARG 85 ALA 86 GLY 87 GLY 88 PRO 89 GLN 90 LEU 91 HIS 92 LEU 93 VAL 94 ILE 95 ARG 96 ARG 97 PRO 98 LEU 99 SER 100 GLY 101 PRO 102 SER 103 SER 104 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 2DJT "Solution Structures Of The Pdz Domain Of Human Unnamed Protein Product" 100.00 104 100.00 100.00 7.00e-64 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 P050829-16 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 'Guentert, 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 296 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 'PDZ 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 2 2 SER HA H 4.493 0.030 1 2 2 2 SER HB2 H 3.892 0.030 1 3 2 2 SER HB3 H 3.892 0.030 1 4 2 2 SER C C 174.671 0.300 1 5 2 2 SER CA C 58.438 0.300 1 6 2 2 SER CB C 63.558 0.300 1 7 3 3 SER H H 8.324 0.030 1 8 3 3 SER HA H 4.493 0.030 1 9 3 3 SER HB2 H 3.892 0.030 1 10 3 3 SER HB3 H 3.892 0.030 1 11 3 3 SER C C 173.918 0.300 1 12 3 3 SER CA C 58.455 0.300 1 13 3 3 SER CB C 63.929 0.300 1 14 3 3 SER N N 117.862 0.300 1 15 4 4 GLY H H 8.045 0.030 1 16 4 4 GLY C C 179.001 0.300 1 17 4 4 GLY CA C 46.201 0.300 1 18 4 4 GLY N N 116.862 0.300 1 19 6 6 SER HA H 4.461 0.030 1 20 6 6 SER HB2 H 3.902 0.030 1 21 6 6 SER HB3 H 3.902 0.030 1 22 6 6 SER C C 175.170 0.300 1 23 6 6 SER CA C 58.755 0.300 1 24 6 6 SER CB C 63.862 0.300 1 25 7 7 GLY H H 8.432 0.030 1 26 7 7 GLY HA2 H 3.966 0.030 2 27 7 7 GLY C C 174.309 0.300 1 28 7 7 GLY CA C 45.408 0.300 1 29 7 7 GLY N N 110.678 0.300 1 30 8 8 GLN H H 8.210 0.030 1 31 8 8 GLN HA H 4.324 0.030 1 32 8 8 GLN HB2 H 2.107 0.030 2 33 8 8 GLN HB3 H 1.958 0.030 2 34 8 8 GLN HE21 H 7.538 0.030 2 35 8 8 GLN HE22 H 6.847 0.030 2 36 8 8 GLN HG2 H 2.345 0.030 1 37 8 8 GLN HG3 H 2.345 0.030 1 38 8 8 GLN C C 176.037 0.300 1 39 8 8 GLN CA C 55.970 0.300 1 40 8 8 GLN CB C 29.562 0.300 1 41 8 8 GLN CG C 33.806 0.300 1 42 8 8 GLN N N 119.977 0.300 1 43 8 8 GLN NE2 N 112.395 0.300 1 44 9 9 ALA H H 8.394 0.030 1 45 9 9 ALA HA H 4.319 0.030 1 46 9 9 ALA HB H 1.327 0.030 1 47 9 9 ALA C C 177.635 0.300 1 48 9 9 ALA CA C 52.531 0.300 1 49 9 9 ALA CB C 19.136 0.300 1 50 9 9 ALA N N 125.301 0.300 1 51 10 10 SER H H 8.259 0.030 1 52 10 10 SER HA H 4.440 0.030 1 53 10 10 SER HB2 H 3.860 0.030 1 54 10 10 SER HB3 H 3.860 0.030 1 55 10 10 SER C C 175.138 0.300 1 56 10 10 SER CA C 58.649 0.300 1 57 10 10 SER CB C 63.888 0.300 1 58 10 10 SER N N 114.874 0.300 1 59 11 11 GLY H H 8.493 0.030 1 60 11 11 GLY HA2 H 4.039 0.030 1 61 11 11 GLY HA3 H 4.039 0.030 1 62 11 11 GLY C C 173.678 0.300 1 63 11 11 GLY CA C 45.531 0.300 1 64 11 11 GLY N N 110.301 0.300 1 65 12 12 HIS H H 7.970 0.030 1 66 12 12 HIS HA H 5.442 0.030 1 67 12 12 HIS HB2 H 2.979 0.030 2 68 12 12 HIS HB3 H 2.911 0.030 2 69 12 12 HIS HD2 H 6.702 0.030 1 70 12 12 HIS HE1 H 7.577 0.030 1 71 12 12 HIS C C 175.304 0.300 1 72 12 12 HIS CA C 55.095 0.300 1 73 12 12 HIS CB C 31.849 0.300 1 74 12 12 HIS CD2 C 120.227 0.300 1 75 12 12 HIS CE1 C 138.588 0.300 1 76 12 12 HIS N N 119.432 0.300 1 77 13 13 PHE H H 8.940 0.030 1 78 13 13 PHE HA H 5.072 0.030 1 79 13 13 PHE HB2 H 3.185 0.030 2 80 13 13 PHE HB3 H 3.079 0.030 2 81 13 13 PHE HD1 H 7.021 0.030 1 82 13 13 PHE HD2 H 7.021 0.030 1 83 13 13 PHE HE1 H 7.078 0.030 1 84 13 13 PHE HE2 H 7.078 0.030 1 85 13 13 PHE HZ H 7.343 0.030 1 86 13 13 PHE C C 172.688 0.300 1 87 13 13 PHE CA C 56.269 0.300 1 88 13 13 PHE CB C 40.835 0.300 1 89 13 13 PHE CD1 C 132.782 0.300 1 90 13 13 PHE CD2 C 132.782 0.300 1 91 13 13 PHE CE1 C 130.601 0.300 1 92 13 13 PHE CE2 C 130.601 0.300 1 93 13 13 PHE CZ C 130.633 0.300 1 94 13 13 PHE N N 118.413 0.300 1 95 14 14 SER H H 8.709 0.030 1 96 14 14 SER HA H 5.580 0.030 1 97 14 14 SER HB2 H 3.785 0.030 1 98 14 14 SER HB3 H 3.785 0.030 1 99 14 14 SER C C 174.119 0.300 1 100 14 14 SER CA C 56.974 0.300 1 101 14 14 SER CB C 65.778 0.300 1 102 14 14 SER N N 115.082 0.300 1 103 15 15 VAL H H 8.801 0.030 1 104 15 15 VAL HA H 4.373 0.030 1 105 15 15 VAL HB H 1.800 0.030 1 106 15 15 VAL HG1 H 0.928 0.030 1 107 15 15 VAL HG2 H 0.940 0.030 1 108 15 15 VAL C C 173.002 0.300 1 109 15 15 VAL CA C 61.312 0.300 1 110 15 15 VAL CB C 36.461 0.300 1 111 15 15 VAL CG1 C 21.922 0.300 2 112 15 15 VAL CG2 C 22.075 0.300 2 113 15 15 VAL N N 121.148 0.300 1 114 16 16 GLU H H 8.383 0.030 1 115 16 16 GLU HA H 5.299 0.030 1 116 16 16 GLU HB2 H 1.989 0.030 2 117 16 16 GLU HB3 H 1.888 0.030 2 118 16 16 GLU HG2 H 1.996 0.030 1 119 16 16 GLU HG3 H 1.996 0.030 1 120 16 16 GLU C C 175.408 0.300 1 121 16 16 GLU CA C 54.594 0.300 1 122 16 16 GLU CB C 31.993 0.300 1 123 16 16 GLU CG C 36.755 0.300 1 124 16 16 GLU N N 125.925 0.300 1 125 17 17 LEU H H 9.172 0.030 1 126 17 17 LEU HA H 5.000 0.030 1 127 17 17 LEU HB2 H 1.757 0.030 2 128 17 17 LEU HB3 H 1.443 0.030 2 129 17 17 LEU HD1 H 0.784 0.030 1 130 17 17 LEU HD2 H 0.972 0.030 1 131 17 17 LEU HG H 1.494 0.030 1 132 17 17 LEU C C 175.596 0.300 1 133 17 17 LEU CA C 52.919 0.300 1 134 17 17 LEU CB C 47.317 0.300 1 135 17 17 LEU CD1 C 26.197 0.300 2 136 17 17 LEU CD2 C 23.903 0.300 2 137 17 17 LEU CG C 26.996 0.300 1 138 17 17 LEU N N 122.761 0.300 1 139 18 18 VAL H H 8.546 0.030 1 140 18 18 VAL HA H 4.831 0.030 1 141 18 18 VAL HB H 1.937 0.030 1 142 18 18 VAL HG1 H 1.003 0.030 1 143 18 18 VAL HG2 H 1.004 0.030 1 144 18 18 VAL C C 175.783 0.300 1 145 18 18 VAL CA C 61.277 0.300 1 146 18 18 VAL CB C 33.600 0.300 1 147 18 18 VAL CG1 C 21.424 0.300 2 148 18 18 VAL CG2 C 21.278 0.300 2 149 18 18 VAL N N 122.523 0.300 1 150 19 19 ARG H H 8.495 0.030 1 151 19 19 ARG HA H 2.868 0.030 1 152 19 19 ARG HB2 H 1.185 0.030 1 153 19 19 ARG HB3 H 1.185 0.030 1 154 19 19 ARG HD2 H 2.879 0.030 1 155 19 19 ARG HD3 H 2.879 0.030 1 156 19 19 ARG HG2 H 1.540 0.030 2 157 19 19 ARG HG3 H 0.343 0.030 2 158 19 19 ARG C C 176.248 0.300 1 159 19 19 ARG CA C 58.138 0.300 1 160 19 19 ARG CB C 30.839 0.300 1 161 19 19 ARG CD C 43.332 0.300 1 162 19 19 ARG CG C 26.883 0.300 1 163 19 19 ARG N N 127.015 0.300 1 164 20 20 GLY H H 7.244 0.030 1 165 20 20 GLY HA2 H 4.504 0.030 2 166 20 20 GLY HA3 H 3.750 0.030 2 167 20 20 GLY C C 175.286 0.300 1 168 20 20 GLY CA C 44.131 0.300 1 169 20 20 GLY N N 112.266 0.300 1 170 21 21 TYR HA H 4.219 0.030 1 171 21 21 TYR HB2 H 3.095 0.030 2 172 21 21 TYR HB3 H 3.001 0.030 2 173 21 21 TYR HD1 H 7.132 0.030 1 174 21 21 TYR HD2 H 7.132 0.030 1 175 21 21 TYR HE1 H 6.855 0.030 1 176 21 21 TYR HE2 H 6.855 0.030 1 177 21 21 TYR C C 176.309 0.300 1 178 21 21 TYR CA C 60.518 0.300 1 179 21 21 TYR CB C 37.826 0.300 1 180 21 21 TYR CD1 C 133.265 0.300 1 181 21 21 TYR CD2 C 133.265 0.300 1 182 21 21 TYR CE1 C 118.311 0.300 1 183 21 21 TYR CE2 C 118.311 0.300 1 184 22 22 ALA H H 8.272 0.030 1 185 22 22 ALA HA H 4.404 0.030 1 186 22 22 ALA HB H 1.157 0.030 1 187 22 22 ALA C C 177.312 0.300 1 188 22 22 ALA CA C 50.816 0.300 1 189 22 22 ALA CB C 18.455 0.300 1 190 22 22 ALA N N 121.539 0.300 1 191 23 23 GLY H H 7.495 0.030 1 192 23 23 GLY HA2 H 4.541 0.030 2 193 23 23 GLY HA3 H 3.238 0.030 2 194 23 23 GLY C C 175.043 0.300 1 195 23 23 GLY CA C 44.897 0.300 1 196 23 23 GLY N N 106.744 0.300 1 197 24 24 PHE H H 7.242 0.030 1 198 24 24 PHE HA H 4.369 0.030 1 199 24 24 PHE HB2 H 3.062 0.030 2 200 24 24 PHE HB3 H 2.902 0.030 2 201 24 24 PHE HD1 H 7.041 0.030 1 202 24 24 PHE HD2 H 7.041 0.030 1 203 24 24 PHE HE1 H 7.252 0.030 1 204 24 24 PHE HE2 H 7.252 0.030 1 205 24 24 PHE HZ H 7.281 0.030 1 206 24 24 PHE C C 175.902 0.300 1 207 24 24 PHE CA C 60.347 0.300 1 208 24 24 PHE CB C 39.575 0.300 1 209 24 24 PHE CD1 C 130.966 0.300 1 210 24 24 PHE CD2 C 130.966 0.300 1 211 24 24 PHE CE1 C 130.598 0.300 1 212 24 24 PHE CE2 C 130.598 0.300 1 213 24 24 PHE CZ C 132.641 0.300 1 214 25 25 GLY H H 8.820 0.030 1 215 25 25 GLY HA2 H 4.134 0.030 2 216 25 25 GLY HA3 H 3.913 0.030 2 217 25 25 GLY C C 174.585 0.300 1 218 25 25 GLY CA C 47.030 0.300 1 219 25 25 GLY N N 107.899 0.300 1 220 26 26 LEU H H 7.991 0.030 1 221 26 26 LEU HA H 4.990 0.030 1 222 26 26 LEU HB2 H 1.531 0.030 2 223 26 26 LEU HB3 H 1.264 0.030 2 224 26 26 LEU HD1 H 0.728 0.030 1 225 26 26 LEU HD2 H 0.615 0.030 1 226 26 26 LEU HG H 1.342 0.030 1 227 26 26 LEU C C 174.135 0.300 1 228 26 26 LEU CA C 53.906 0.300 1 229 26 26 LEU CB C 45.939 0.300 1 230 26 26 LEU CD1 C 25.812 0.300 2 231 26 26 LEU CD2 C 25.812 0.300 2 232 26 26 LEU CG C 26.801 0.300 1 233 26 26 LEU N N 122.133 0.300 1 234 27 27 THR H H 8.657 0.030 1 235 27 27 THR HA H 4.662 0.030 1 236 27 27 THR HB H 3.786 0.030 1 237 27 27 THR HG2 H 1.221 0.030 1 238 27 27 THR C C 174.074 0.300 1 239 27 27 THR CA C 61.382 0.300 1 240 27 27 THR CB C 70.010 0.300 1 241 27 27 THR CG2 C 22.186 0.300 1 242 27 27 THR N N 121.262 0.300 1 243 28 28 LEU H H 9.692 0.030 1 244 28 28 LEU HA H 5.297 0.030 1 245 28 28 LEU HB2 H 1.770 0.030 2 246 28 28 LEU HB3 H 1.410 0.030 2 247 28 28 LEU HD1 H 0.730 0.030 1 248 28 28 LEU HD2 H 0.701 0.030 1 249 28 28 LEU HG H 1.584 0.030 1 250 28 28 LEU C C 175.414 0.300 1 251 28 28 LEU CA C 53.219 0.300 1 252 28 28 LEU CB C 45.049 0.300 1 253 28 28 LEU CD1 C 26.059 0.300 2 254 28 28 LEU CD2 C 24.000 0.300 2 255 28 28 LEU CG C 27.101 0.300 1 256 28 28 LEU N N 128.374 0.300 1 257 29 29 GLY H H 8.818 0.030 1 258 29 29 GLY HA2 H 4.089 0.030 2 259 29 29 GLY HA3 H 3.664 0.030 2 260 29 29 GLY C C 171.700 0.300 1 261 29 29 GLY CA C 44.086 0.300 1 262 29 29 GLY N N 106.574 0.300 1 263 30 30 GLY H H 8.339 0.030 1 264 30 30 GLY HA2 H 4.434 0.030 2 265 30 30 GLY HA3 H 3.554 0.030 2 266 30 30 GLY C C 174.290 0.300 1 267 30 30 GLY CA C 44.879 0.300 1 268 30 30 GLY N N 107.245 0.300 1 269 31 31 GLY H H 7.292 0.030 1 270 31 31 GLY HA2 H 4.439 0.030 2 271 31 31 GLY HA3 H 4.000 0.030 2 272 31 31 GLY C C 174.513 0.300 1 273 31 31 GLY CA C 43.589 0.300 1 274 31 31 GLY N N 107.984 0.300 1 275 32 32 ARG H H 8.065 0.030 1 276 32 32 ARG HA H 4.380 0.030 1 277 32 32 ARG HB2 H 1.493 0.030 2 278 32 32 ARG HB3 H 1.399 0.030 2 279 32 32 ARG HD2 H 3.231 0.030 2 280 32 32 ARG HD3 H 3.144 0.030 2 281 32 32 ARG HG2 H 1.605 0.030 2 282 32 32 ARG HG3 H 1.499 0.030 2 283 32 32 ARG C C 176.139 0.300 1 284 32 32 ARG CA C 57.354 0.300 1 285 32 32 ARG CB C 30.080 0.300 1 286 32 32 ARG CD C 43.700 0.300 1 287 32 32 ARG CG C 26.636 0.300 1 288 32 32 ARG N N 121.733 0.300 1 289 33 33 ASP H H 8.916 0.030 1 290 33 33 ASP HA H 4.799 0.030 1 291 33 33 ASP HB2 H 2.787 0.030 1 292 33 33 ASP HB3 H 2.787 0.030 1 293 33 33 ASP C C 176.381 0.300 1 294 33 33 ASP CA C 53.783 0.300 1 295 33 33 ASP CB C 43.712 0.300 1 296 33 33 ASP N N 126.313 0.300 1 297 34 34 VAL H H 8.372 0.030 1 298 34 34 VAL HA H 3.943 0.030 1 299 34 34 VAL HB H 2.168 0.030 1 300 34 34 VAL HG1 H 1.013 0.030 1 301 34 34 VAL C C 176.591 0.300 1 302 34 34 VAL CA C 64.644 0.300 1 303 34 34 VAL CB C 31.796 0.300 1 304 34 34 VAL CG1 C 20.754 0.300 2 305 34 34 VAL N N 121.465 0.300 1 306 35 35 ALA H H 8.577 0.030 1 307 35 35 ALA HA H 4.386 0.030 1 308 35 35 ALA HB H 1.416 0.030 1 309 35 35 ALA C C 177.532 0.300 1 310 35 35 ALA CA C 52.589 0.300 1 311 35 35 ALA CB C 19.095 0.300 1 312 35 35 ALA N N 123.222 0.300 1 313 36 36 GLY H H 7.816 0.030 1 314 36 36 GLY HA2 H 4.274 0.030 2 315 36 36 GLY HA3 H 3.723 0.030 2 316 36 36 GLY C C 172.610 0.300 1 317 36 36 GLY CA C 45.161 0.300 1 318 36 36 GLY N N 107.925 0.300 1 319 37 37 ASP H H 8.604 0.030 1 320 37 37 ASP HA H 4.810 0.030 1 321 37 37 ASP HB2 H 2.657 0.030 2 322 37 37 ASP HB3 H 2.530 0.030 2 323 37 37 ASP C C 176.081 0.300 1 324 37 37 ASP CA C 54.700 0.300 1 325 37 37 ASP CB C 41.076 0.300 1 326 37 37 ASP N N 124.969 0.300 1 327 38 38 THR H H 7.679 0.030 1 328 38 38 THR HA H 4.704 0.030 1 329 38 38 THR HB H 4.208 0.030 1 330 38 38 THR HG2 H 1.232 0.030 1 331 38 38 THR C C 172.712 0.300 1 332 38 38 THR CA C 59.810 0.300 1 333 38 38 THR CB C 70.420 0.300 1 334 38 38 THR CG2 C 22.115 0.300 1 335 38 38 THR N N 116.498 0.300 1 336 39 39 PRO HA H 4.305 0.030 1 337 39 39 PRO HB2 H 2.277 0.030 2 338 39 39 PRO HB3 H 1.761 0.030 2 339 39 39 PRO HD2 H 3.817 0.030 2 340 39 39 PRO HD3 H 3.644 0.030 2 341 39 39 PRO HG2 H 2.037 0.030 2 342 39 39 PRO HG3 H 1.958 0.030 2 343 39 39 PRO C C 176.355 0.300 1 344 39 39 PRO CA C 63.304 0.300 1 345 39 39 PRO CB C 32.703 0.300 1 346 39 39 PRO CD C 50.866 0.300 1 347 39 39 PRO CG C 27.625 0.300 1 348 40 40 LEU H H 8.247 0.030 1 349 40 40 LEU HA H 4.704 0.030 1 350 40 40 LEU HB2 H 1.718 0.030 2 351 40 40 LEU HB3 H 1.619 0.030 2 352 40 40 LEU HD1 H 0.812 0.030 1 353 40 40 LEU HD2 H 0.804 0.030 1 354 40 40 LEU HG H 1.505 0.030 1 355 40 40 LEU C C 176.631 0.300 1 356 40 40 LEU CA C 55.352 0.300 1 357 40 40 LEU CB C 42.524 0.300 1 358 40 40 LEU CD1 C 26.471 0.300 2 359 40 40 LEU CD2 C 24.087 0.300 2 360 40 40 LEU CG C 27.371 0.300 1 361 40 40 LEU N N 125.558 0.300 1 362 41 41 ALA H H 8.856 0.030 1 363 41 41 ALA HA H 5.465 0.030 1 364 41 41 ALA HB H 1.092 0.030 1 365 41 41 ALA C C 176.658 0.300 1 366 41 41 ALA CA C 50.503 0.300 1 367 41 41 ALA CB C 24.074 0.300 1 368 41 41 ALA N N 128.426 0.300 1 369 42 42 VAL H H 9.160 0.030 1 370 42 42 VAL HA H 3.803 0.030 1 371 42 42 VAL HB H 2.302 0.030 1 372 42 42 VAL HG1 H 0.734 0.030 1 373 42 42 VAL HG2 H 0.843 0.030 1 374 42 42 VAL C C 176.499 0.300 1 375 42 42 VAL CA C 64.196 0.300 1 376 42 42 VAL CB C 31.773 0.300 1 377 42 42 VAL CG1 C 22.021 0.300 2 378 42 42 VAL CG2 C 21.599 0.300 2 379 42 42 VAL N N 119.342 0.300 1 380 43 43 ARG H H 9.385 0.030 1 381 43 43 ARG HA H 4.527 0.030 1 382 43 43 ARG HB2 H 1.655 0.030 2 383 43 43 ARG HB3 H 1.370 0.030 2 384 43 43 ARG HD2 H 3.121 0.030 2 385 43 43 ARG HD3 H 3.072 0.030 2 386 43 43 ARG HG2 H 1.530 0.030 2 387 43 43 ARG HG3 H 1.431 0.030 2 388 43 43 ARG C C 175.332 0.300 1 389 43 43 ARG CA C 55.340 0.300 1 390 43 43 ARG CB C 32.242 0.300 1 391 43 43 ARG CD C 42.954 0.300 1 392 43 43 ARG CG C 26.718 0.300 1 393 43 43 ARG N N 131.043 0.300 1 394 44 44 GLY H H 7.872 0.030 1 395 44 44 GLY HA2 H 4.155 0.030 2 396 44 44 GLY HA3 H 3.765 0.030 2 397 44 44 GLY C C 170.284 0.300 1 398 44 44 GLY CA C 45.602 0.300 1 399 44 44 GLY N N 107.517 0.300 1 400 45 45 LEU H H 8.455 0.030 1 401 45 45 LEU HA H 4.915 0.030 1 402 45 45 LEU HB2 H 1.728 0.030 2 403 45 45 LEU HB3 H 0.979 0.030 2 404 45 45 LEU HD1 H 0.749 0.030 1 405 45 45 LEU HD2 H 0.605 0.030 1 406 45 45 LEU HG H 1.264 0.030 1 407 45 45 LEU C C 175.215 0.300 1 408 45 45 LEU CA C 52.795 0.300 1 409 45 45 LEU CB C 44.824 0.300 1 410 45 45 LEU CD1 C 26.475 0.300 2 411 45 45 LEU CD2 C 26.472 0.300 2 412 45 45 LEU CG C 26.534 0.300 1 413 45 45 LEU N N 121.812 0.300 1 414 46 46 LEU H H 7.582 0.030 1 415 46 46 LEU HA H 4.208 0.030 1 416 46 46 LEU HB2 H 1.612 0.030 2 417 46 46 LEU HB3 H 1.461 0.030 2 418 46 46 LEU HD1 H 0.843 0.030 1 419 46 46 LEU HD2 H 0.917 0.030 1 420 46 46 LEU HG H 1.538 0.030 1 421 46 46 LEU C C 177.935 0.300 1 422 46 46 LEU CA C 54.984 0.300 1 423 46 46 LEU CB C 42.815 0.300 1 424 46 46 LEU CD1 C 25.070 0.300 2 425 46 46 LEU CD2 C 23.754 0.300 2 426 46 46 LEU CG C 27.131 0.300 1 427 46 46 LEU N N 124.670 0.300 1 428 47 47 LYS H H 8.959 0.030 1 429 47 47 LYS HA H 3.875 0.030 1 430 47 47 LYS HB2 H 1.848 0.030 2 431 47 47 LYS HB3 H 1.719 0.030 2 432 47 47 LYS HD2 H 1.727 0.030 2 433 47 47 LYS HD3 H 1.656 0.030 2 434 47 47 LYS HE2 H 3.022 0.030 1 435 47 47 LYS HE3 H 3.022 0.030 1 436 47 47 LYS HG2 H 1.426 0.030 2 437 47 47 LYS HG3 H 1.365 0.030 2 438 47 47 LYS C C 176.699 0.300 1 439 47 47 LYS CA C 58.861 0.300 1 440 47 47 LYS CB C 32.076 0.300 1 441 47 47 LYS CD C 29.231 0.300 1 442 47 47 LYS CE C 42.181 0.300 1 443 47 47 LYS CG C 24.504 0.300 1 444 47 47 LYS N N 129.726 0.300 1 445 48 48 ASP H H 8.845 0.030 1 446 48 48 ASP HA H 4.395 0.030 1 447 48 48 ASP HB2 H 2.951 0.030 1 448 48 48 ASP HB3 H 2.951 0.030 1 449 48 48 ASP C C 175.442 0.300 1 450 48 48 ASP CA C 56.632 0.300 1 451 48 48 ASP CB C 39.740 0.300 1 452 48 48 ASP N N 119.883 0.300 1 453 49 49 GLY H H 7.947 0.030 1 454 49 49 GLY HA2 H 4.578 0.030 2 455 49 49 GLY HA3 H 3.748 0.030 2 456 49 49 GLY C C 172.008 0.300 1 457 49 49 GLY CA C 45.000 0.300 1 458 49 49 GLY N N 106.565 0.300 1 459 50 50 PRO HA H 4.268 0.030 1 460 50 50 PRO HB2 H 2.712 0.030 2 461 50 50 PRO HB3 H 2.129 0.030 2 462 50 50 PRO HD2 H 3.899 0.030 2 463 50 50 PRO HD3 H 3.226 0.030 2 464 50 50 PRO HG2 H 2.493 0.030 2 465 50 50 PRO HG3 H 2.234 0.030 2 466 50 50 PRO C C 179.273 0.300 1 467 50 50 PRO CA C 65.791 0.300 1 468 50 50 PRO CB C 32.532 0.300 1 469 50 50 PRO CD C 49.465 0.300 1 470 50 50 PRO CG C 28.577 0.300 1 471 51 51 ALA H H 7.805 0.030 1 472 51 51 ALA HA H 4.167 0.030 1 473 51 51 ALA HB H 1.358 0.030 1 474 51 51 ALA C C 178.947 0.300 1 475 51 51 ALA CA C 55.079 0.300 1 476 51 51 ALA CB C 18.988 0.300 1 477 51 51 ALA N N 119.037 0.300 1 478 52 52 GLN H H 9.614 0.030 1 479 52 52 GLN HA H 3.969 0.030 1 480 52 52 GLN HB2 H 2.308 0.030 2 481 52 52 GLN HB3 H 1.933 0.030 2 482 52 52 GLN HE21 H 7.507 0.030 2 483 52 52 GLN HE22 H 6.984 0.030 2 484 52 52 GLN HG2 H 2.461 0.030 2 485 52 52 GLN HG3 H 2.354 0.030 2 486 52 52 GLN C C 178.509 0.300 1 487 52 52 GLN CA C 59.529 0.300 1 488 52 52 GLN CB C 29.107 0.300 1 489 52 52 GLN CG C 34.301 0.300 1 490 52 52 GLN N N 122.017 0.300 1 491 52 52 GLN NE2 N 113.666 0.300 1 492 53 53 ARG H H 8.524 0.030 1 493 53 53 ARG HA H 3.996 0.030 1 494 53 53 ARG HB2 H 1.855 0.030 2 495 53 53 ARG HB3 H 1.810 0.030 2 496 53 53 ARG HD2 H 3.131 0.030 1 497 53 53 ARG HD3 H 3.131 0.030 1 498 53 53 ARG HG2 H 1.749 0.030 2 499 53 53 ARG HG3 H 1.657 0.030 2 500 53 53 ARG C C 178.479 0.300 1 501 53 53 ARG CA C 58.825 0.300 1 502 53 53 ARG CB C 30.546 0.300 1 503 53 53 ARG CD C 43.449 0.300 1 504 53 53 ARG CG C 28.301 0.300 1 505 53 53 ARG N N 116.703 0.300 1 506 54 54 CYS H H 7.589 0.030 1 507 54 54 CYS HA H 4.641 0.030 1 508 54 54 CYS HB2 H 3.187 0.030 1 509 54 54 CYS HB3 H 3.187 0.030 1 510 54 54 CYS C C 175.840 0.300 1 511 54 54 CYS CA C 59.724 0.300 1 512 54 54 CYS CB C 27.419 0.300 1 513 54 54 CYS N N 113.424 0.300 1 514 55 55 GLY H H 7.436 0.030 1 515 55 55 GLY HA2 H 4.082 0.030 1 516 55 55 GLY HA3 H 4.082 0.030 1 517 55 55 GLY C C 174.435 0.300 1 518 55 55 GLY CA C 46.977 0.300 1 519 55 55 GLY N N 109.572 0.300 1 520 56 56 ARG H H 7.860 0.030 1 521 56 56 ARG HA H 4.472 0.030 1 522 56 56 ARG HB2 H 2.108 0.030 2 523 56 56 ARG HB3 H 1.586 0.030 2 524 56 56 ARG HD2 H 3.205 0.030 1 525 56 56 ARG HD3 H 3.205 0.030 1 526 56 56 ARG HG2 H 1.775 0.030 2 527 56 56 ARG HG3 H 1.583 0.030 2 528 56 56 ARG C C 174.959 0.300 1 529 56 56 ARG CA C 55.687 0.300 1 530 56 56 ARG CB C 32.785 0.300 1 531 56 56 ARG CD C 43.077 0.300 1 532 56 56 ARG CG C 26.912 0.300 1 533 56 56 ARG N N 118.137 0.300 1 534 57 57 LEU H H 8.219 0.030 1 535 57 57 LEU HA H 4.926 0.030 1 536 57 57 LEU HB2 H 1.644 0.030 2 537 57 57 LEU HB3 H 1.116 0.030 2 538 57 57 LEU HD1 H 0.804 0.030 1 539 57 57 LEU HD2 H 0.922 0.030 1 540 57 57 LEU HG H 1.500 0.030 1 541 57 57 LEU C C 175.333 0.300 1 542 57 57 LEU CA C 53.043 0.300 1 543 57 57 LEU CB C 46.459 0.300 1 544 57 57 LEU CD1 C 26.554 0.300 2 545 57 57 LEU CD2 C 24.865 0.300 2 546 57 57 LEU CG C 27.213 0.300 1 547 57 57 LEU N N 117.496 0.300 1 548 58 58 GLU H H 9.053 0.030 1 549 58 58 GLU HA H 4.460 0.030 1 550 58 58 GLU HB2 H 1.967 0.030 2 551 58 58 GLU HB3 H 1.733 0.030 2 552 58 58 GLU HG2 H 2.197 0.030 1 553 58 58 GLU HG3 H 2.197 0.030 1 554 58 58 GLU C C 175.683 0.300 1 555 58 58 GLU CA C 54.144 0.300 1 556 58 58 GLU CB C 33.286 0.300 1 557 58 58 GLU CG C 35.685 0.300 1 558 58 58 GLU N N 121.883 0.300 1 559 59 59 VAL H H 8.727 0.030 1 560 59 59 VAL HA H 3.213 0.030 1 561 59 59 VAL HB H 1.893 0.030 1 562 59 59 VAL HG1 H 0.881 0.030 1 563 59 59 VAL HG2 H 0.898 0.030 1 564 59 59 VAL C C 177.728 0.300 1 565 59 59 VAL CA C 65.823 0.300 1 566 59 59 VAL CB C 31.151 0.300 1 567 59 59 VAL CG1 C 22.495 0.300 2 568 59 59 VAL CG2 C 21.364 0.300 2 569 59 59 VAL N N 121.698 0.300 1 570 60 60 GLY H H 9.172 0.030 1 571 60 60 GLY HA2 H 4.500 0.030 2 572 60 60 GLY HA3 H 3.469 0.030 2 573 60 60 GLY C C 173.646 0.300 1 574 60 60 GLY CA C 44.148 0.300 1 575 60 60 GLY N N 117.734 0.300 1 576 61 61 ASP H H 7.877 0.030 1 577 61 61 ASP HA H 4.551 0.030 1 578 61 61 ASP HB2 H 2.615 0.030 2 579 61 61 ASP HB3 H 2.535 0.030 2 580 61 61 ASP C C 175.437 0.300 1 581 61 61 ASP CA C 56.057 0.300 1 582 61 61 ASP CB C 40.660 0.300 1 583 61 61 ASP N N 121.399 0.300 1 584 62 62 LEU H H 8.773 0.030 1 585 62 62 LEU HA H 4.713 0.030 1 586 62 62 LEU HB2 H 2.004 0.030 2 587 62 62 LEU HB3 H 1.435 0.030 2 588 62 62 LEU HD1 H 0.892 0.030 1 589 62 62 LEU HD2 H 0.843 0.030 1 590 62 62 LEU HG H 1.819 0.030 1 591 62 62 LEU C C 176.560 0.300 1 592 62 62 LEU CA C 54.259 0.300 1 593 62 62 LEU CB C 42.022 0.300 1 594 62 62 LEU CD1 C 25.462 0.300 2 595 62 62 LEU CD2 C 22.927 0.300 2 596 62 62 LEU CG C 26.905 0.300 1 597 62 62 LEU N N 120.566 0.300 1 598 63 63 VAL H H 8.121 0.030 1 599 63 63 VAL HA H 4.113 0.030 1 600 63 63 VAL HB H 1.755 0.030 1 601 63 63 VAL HG1 H 0.688 0.030 1 602 63 63 VAL HG2 H 0.672 0.030 1 603 63 63 VAL C C 175.468 0.300 1 604 63 63 VAL CA C 61.763 0.300 1 605 63 63 VAL CB C 31.413 0.300 1 606 63 63 VAL CG1 C 22.921 0.300 2 607 63 63 VAL CG2 C 20.382 0.300 2 608 63 63 VAL N N 121.172 0.300 1 609 64 64 LEU H H 9.077 0.030 1 610 64 64 LEU HA H 4.113 0.030 1 611 64 64 LEU HB2 H 1.458 0.030 2 612 64 64 LEU HB3 H 1.338 0.030 2 613 64 64 LEU HD1 H 0.609 0.030 1 614 64 64 LEU HD2 H 0.665 0.030 1 615 64 64 LEU HG H 1.476 0.030 1 616 64 64 LEU C C 177.611 0.300 1 617 64 64 LEU CA C 56.614 0.300 1 618 64 64 LEU CB C 42.994 0.300 1 619 64 64 LEU CD1 C 25.812 0.300 2 620 64 64 LEU CD2 C 22.433 0.300 2 621 64 64 LEU CG C 27.004 0.300 1 622 64 64 LEU N N 130.175 0.300 1 623 65 65 HIS H H 7.510 0.030 1 624 65 65 HIS HA H 5.297 0.030 1 625 65 65 HIS HB2 H 2.727 0.030 2 626 65 65 HIS HB3 H 2.515 0.030 2 627 65 65 HIS HD2 H 6.502 0.030 1 628 65 65 HIS HE1 H 7.705 0.030 1 629 65 65 HIS C C 174.833 0.300 1 630 65 65 HIS CA C 55.715 0.300 1 631 65 65 HIS CB C 35.813 0.300 1 632 65 65 HIS CD2 C 118.670 0.300 1 633 65 65 HIS CE1 C 138.613 0.300 1 634 65 65 HIS N N 115.096 0.300 1 635 66 66 ILE H H 8.675 0.030 1 636 66 66 ILE HA H 4.320 0.030 1 637 66 66 ILE HB H 1.364 0.030 1 638 66 66 ILE HD1 H 0.631 0.030 1 639 66 66 ILE HG12 H 1.199 0.030 2 640 66 66 ILE HG13 H 0.539 0.030 2 641 66 66 ILE HG2 H 0.612 0.030 1 642 66 66 ILE C C 175.571 0.300 1 643 66 66 ILE CA C 60.510 0.300 1 644 66 66 ILE CB C 41.360 0.300 1 645 66 66 ILE CD1 C 14.035 0.300 1 646 66 66 ILE CG1 C 27.375 0.300 1 647 66 66 ILE CG2 C 17.521 0.300 1 648 66 66 ILE N N 119.474 0.300 1 649 67 67 ASN H H 10.170 0.030 1 650 67 67 ASN HA H 4.595 0.030 1 651 67 67 ASN HB2 H 3.037 0.030 2 652 67 67 ASN HB3 H 2.866 0.030 2 653 67 67 ASN HD21 H 8.052 0.030 2 654 67 67 ASN HD22 H 7.663 0.030 2 655 67 67 ASN C C 175.349 0.300 1 656 67 67 ASN CA C 54.589 0.300 1 657 67 67 ASN CB C 37.267 0.300 1 658 67 67 ASN N N 129.216 0.300 1 659 67 67 ASN ND2 N 115.697 0.300 1 660 68 68 GLY H H 9.396 0.030 1 661 68 68 GLY HA2 H 4.155 0.030 2 662 68 68 GLY HA3 H 3.585 0.030 2 663 68 68 GLY C C 173.920 0.300 1 664 68 68 GLY CA C 45.267 0.300 1 665 68 68 GLY N N 104.067 0.300 1 666 69 69 GLU H H 7.815 0.030 1 667 69 69 GLU HA H 4.619 0.030 1 668 69 69 GLU HB2 H 2.066 0.030 2 669 69 69 GLU HB3 H 1.877 0.030 2 670 69 69 GLU HG2 H 2.284 0.030 1 671 69 69 GLU HG3 H 2.284 0.030 1 672 69 69 GLU C C 175.696 0.300 1 673 69 69 GLU CA C 54.803 0.300 1 674 69 69 GLU CB C 32.281 0.300 1 675 69 69 GLU CG C 35.857 0.300 1 676 69 69 GLU N N 121.337 0.300 1 677 70 70 SER H H 8.867 0.030 1 678 70 70 SER HA H 4.411 0.030 1 679 70 70 SER HB2 H 4.017 0.030 2 680 70 70 SER HB3 H 3.778 0.030 2 681 70 70 SER C C 176.409 0.300 1 682 70 70 SER CA C 58.034 0.300 1 683 70 70 SER CB C 63.432 0.300 1 684 70 70 SER N N 119.566 0.300 1 685 71 71 THR H H 7.914 0.030 1 686 71 71 THR HA H 4.162 0.030 1 687 71 71 THR HB H 4.520 0.030 1 688 71 71 THR HG2 H 0.902 0.030 1 689 71 71 THR C C 175.433 0.300 1 690 71 71 THR CA C 60.921 0.300 1 691 71 71 THR CB C 68.671 0.300 1 692 71 71 THR CG2 C 22.412 0.300 1 693 71 71 THR N N 114.514 0.300 1 694 72 72 GLN H H 8.131 0.030 1 695 72 72 GLN HA H 4.020 0.030 1 696 72 72 GLN HB2 H 1.971 0.030 1 697 72 72 GLN HB3 H 1.971 0.030 1 698 72 72 GLN HE21 H 7.538 0.030 2 699 72 72 GLN HE22 H 6.847 0.030 2 700 72 72 GLN HG2 H 2.343 0.030 1 701 72 72 GLN HG3 H 2.343 0.030 1 702 72 72 GLN C C 176.950 0.300 1 703 72 72 GLN CA C 58.361 0.300 1 704 72 72 GLN CB C 28.079 0.300 1 705 72 72 GLN CG C 33.399 0.300 1 706 72 72 GLN N N 124.809 0.300 1 707 72 72 GLN NE2 N 112.395 0.300 1 708 73 73 GLY H H 9.025 0.030 1 709 73 73 GLY HA2 H 4.092 0.030 2 710 73 73 GLY HA3 H 3.754 0.030 2 711 73 73 GLY C C 173.971 0.300 1 712 73 73 GLY CA C 45.373 0.300 1 713 73 73 GLY N N 114.015 0.300 1 714 74 74 LEU H H 7.672 0.030 1 715 74 74 LEU HA H 4.768 0.030 1 716 74 74 LEU HB2 H 1.768 0.030 2 717 74 74 LEU HB3 H 1.623 0.030 2 718 74 74 LEU HD1 H 0.667 0.030 1 719 74 74 LEU HD2 H 0.706 0.030 1 720 74 74 LEU HG H 1.590 0.030 1 721 74 74 LEU C C 179.964 0.300 1 722 74 74 LEU CA C 54.682 0.300 1 723 74 74 LEU CB C 42.355 0.300 1 724 74 74 LEU CD1 C 25.812 0.300 2 725 74 74 LEU CD2 C 22.020 0.300 2 726 74 74 LEU CG C 26.636 0.300 1 727 74 74 LEU N N 118.933 0.300 1 728 75 75 THR H H 8.911 0.030 1 729 75 75 THR HA H 4.799 0.030 1 730 75 75 THR HB H 4.799 0.030 1 731 75 75 THR HG2 H 1.328 0.030 1 732 75 75 THR C C 174.971 0.300 1 733 75 75 THR CA C 60.571 0.300 1 734 75 75 THR CB C 71.058 0.300 1 735 75 75 THR CG2 C 21.526 0.300 1 736 75 75 THR N N 113.687 0.300 1 737 76 76 HIS H H 9.474 0.030 1 738 76 76 HIS HA H 3.997 0.030 1 739 76 76 HIS HB2 H 3.548 0.030 2 740 76 76 HIS HB3 H 3.085 0.030 2 741 76 76 HIS HD2 H 6.610 0.030 1 742 76 76 HIS C C 176.917 0.300 1 743 76 76 HIS CA C 61.208 0.300 1 744 76 76 HIS CB C 29.729 0.300 1 745 76 76 HIS CD2 C 118.701 0.300 1 746 76 76 HIS N N 122.022 0.300 1 747 77 77 ALA H H 8.457 0.030 1 748 77 77 ALA HA H 3.946 0.030 1 749 77 77 ALA HB H 1.430 0.030 1 750 77 77 ALA C C 181.502 0.300 1 751 77 77 ALA CA C 55.282 0.300 1 752 77 77 ALA CB C 18.162 0.300 1 753 77 77 ALA N N 119.389 0.300 1 754 78 78 GLN H H 7.991 0.030 1 755 78 78 GLN HA H 4.029 0.030 1 756 78 78 GLN HB2 H 2.442 0.030 2 757 78 78 GLN HB3 H 1.894 0.030 2 758 78 78 GLN HE21 H 7.539 0.030 2 759 78 78 GLN HE22 H 6.736 0.030 2 760 78 78 GLN HG2 H 2.468 0.030 1 761 78 78 GLN HG3 H 2.468 0.030 1 762 78 78 GLN C C 179.215 0.300 1 763 78 78 GLN CA C 58.562 0.300 1 764 78 78 GLN CB C 29.592 0.300 1 765 78 78 GLN CG C 34.960 0.300 1 766 78 78 GLN N N 117.510 0.300 1 767 78 78 GLN NE2 N 110.708 0.300 1 768 79 79 ALA H H 8.367 0.030 1 769 79 79 ALA HA H 3.775 0.030 1 770 79 79 ALA HB H 1.340 0.030 1 771 79 79 ALA C C 178.754 0.300 1 772 79 79 ALA CA C 55.828 0.300 1 773 79 79 ALA CB C 18.733 0.300 1 774 79 79 ALA N N 123.463 0.300 1 775 80 80 VAL H H 8.228 0.030 1 776 80 80 VAL HA H 3.510 0.030 1 777 80 80 VAL HB H 2.066 0.030 1 778 80 80 VAL HG1 H 0.885 0.030 1 779 80 80 VAL HG2 H 0.945 0.030 1 780 80 80 VAL C C 179.087 0.300 1 781 80 80 VAL CA C 66.912 0.300 1 782 80 80 VAL CB C 31.781 0.300 1 783 80 80 VAL CG1 C 22.739 0.300 2 784 80 80 VAL CG2 C 21.371 0.300 2 785 80 80 VAL N N 116.720 0.300 1 786 81 81 GLU H H 7.834 0.030 1 787 81 81 GLU HA H 4.195 0.030 1 788 81 81 GLU HB2 H 2.138 0.030 1 789 81 81 GLU HB3 H 2.138 0.030 1 790 81 81 GLU HG2 H 2.359 0.030 1 791 81 81 GLU HG3 H 2.359 0.030 1 792 81 81 GLU C C 178.847 0.300 1 793 81 81 GLU CA C 59.100 0.300 1 794 81 81 GLU CB C 28.818 0.300 1 795 81 81 GLU CG C 35.650 0.300 1 796 81 81 GLU N N 121.198 0.300 1 797 82 82 ARG H H 8.004 0.030 1 798 82 82 ARG HA H 4.021 0.030 1 799 82 82 ARG HB2 H 1.992 0.030 2 800 82 82 ARG HB3 H 1.889 0.030 2 801 82 82 ARG HD2 H 3.123 0.030 2 802 82 82 ARG HD3 H 3.021 0.030 2 803 82 82 ARG HG2 H 1.859 0.030 2 804 82 82 ARG HG3 H 1.673 0.030 2 805 82 82 ARG C C 179.863 0.300 1 806 82 82 ARG CA C 58.487 0.300 1 807 82 82 ARG CB C 29.026 0.300 1 808 82 82 ARG CD C 42.377 0.300 1 809 82 82 ARG CG C 27.213 0.300 1 810 82 82 ARG N N 119.267 0.300 1 811 83 83 ILE H H 7.875 0.030 1 812 83 83 ILE HA H 3.467 0.030 1 813 83 83 ILE HB H 2.057 0.030 1 814 83 83 ILE HD1 H 0.730 0.030 1 815 83 83 ILE HG12 H 1.898 0.030 2 816 83 83 ILE HG13 H 0.822 0.030 2 817 83 83 ILE HG2 H 1.004 0.030 1 818 83 83 ILE C C 179.211 0.300 1 819 83 83 ILE CA C 65.491 0.300 1 820 83 83 ILE CB C 38.055 0.300 1 821 83 83 ILE CD1 C 13.117 0.300 1 822 83 83 ILE CG1 C 29.231 0.300 1 823 83 83 ILE CG2 C 18.222 0.300 1 824 83 83 ILE N N 120.039 0.300 1 825 84 84 ARG H H 8.207 0.030 1 826 84 84 ARG HA H 4.125 0.030 1 827 84 84 ARG HB2 H 2.027 0.030 2 828 84 84 ARG HB3 H 1.985 0.030 2 829 84 84 ARG HD2 H 3.280 0.030 2 830 84 84 ARG HD3 H 3.171 0.030 2 831 84 84 ARG HG2 H 1.828 0.030 2 832 84 84 ARG HG3 H 1.682 0.030 2 833 84 84 ARG C C 179.062 0.300 1 834 84 84 ARG CA C 59.643 0.300 1 835 84 84 ARG CB C 30.197 0.300 1 836 84 84 ARG CD C 43.224 0.300 1 837 84 84 ARG CG C 27.241 0.300 1 838 84 84 ARG N N 121.315 0.300 1 839 85 85 ALA H H 8.366 0.030 1 840 85 85 ALA HA H 4.241 0.030 1 841 85 85 ALA HB H 1.517 0.030 1 842 85 85 ALA C C 179.042 0.300 1 843 85 85 ALA CA C 53.695 0.300 1 844 85 85 ALA CB C 18.806 0.300 1 845 85 85 ALA N N 120.166 0.300 1 846 86 86 GLY H H 7.470 0.030 1 847 86 86 GLY HA2 H 4.134 0.030 1 848 86 86 GLY HA3 H 4.134 0.030 1 849 86 86 GLY C C 174.699 0.300 1 850 86 86 GLY CA C 45.902 0.300 1 851 86 86 GLY N N 104.067 0.300 1 852 87 87 GLY H H 7.688 0.030 1 853 87 87 GLY HA2 H 4.528 0.030 2 854 87 87 GLY HA3 H 3.835 0.030 2 855 87 87 GLY C C 173.611 0.300 1 856 87 87 GLY CA C 44.677 0.300 1 857 87 87 GLY N N 107.458 0.300 1 858 88 88 PRO HA H 4.306 0.030 1 859 88 88 PRO HB2 H 2.246 0.030 1 860 88 88 PRO HB3 H 2.246 0.030 1 861 88 88 PRO HD2 H 4.069 0.030 2 862 88 88 PRO HD3 H 3.678 0.030 2 863 88 88 PRO HG2 H 2.075 0.030 1 864 88 88 PRO HG3 H 2.075 0.030 1 865 88 88 PRO C C 175.247 0.300 1 866 88 88 PRO CA C 64.596 0.300 1 867 88 88 PRO CB C 32.405 0.300 1 868 88 88 PRO CD C 50.456 0.300 1 869 88 88 PRO CG C 26.884 0.300 1 870 89 89 GLN H H 7.606 0.030 1 871 89 89 GLN HA H 5.343 0.030 1 872 89 89 GLN HB2 H 2.052 0.030 1 873 89 89 GLN HB3 H 2.052 0.030 1 874 89 89 GLN HE21 H 7.427 0.030 2 875 89 89 GLN HE22 H 6.810 0.030 2 876 89 89 GLN HG2 H 2.307 0.030 1 877 89 89 GLN HG3 H 2.307 0.030 1 878 89 89 GLN C C 173.750 0.300 1 879 89 89 GLN CA C 54.626 0.300 1 880 89 89 GLN CB C 31.870 0.300 1 881 89 89 GLN CG C 34.459 0.300 1 882 89 89 GLN N N 116.964 0.300 1 883 89 89 GLN NE2 N 111.376 0.300 1 884 90 90 LEU H H 8.610 0.030 1 885 90 90 LEU HA H 4.757 0.030 1 886 90 90 LEU HB2 H 0.845 0.030 2 887 90 90 LEU HB3 H 0.356 0.030 2 888 90 90 LEU HD1 H 0.106 0.030 1 889 90 90 LEU HD2 H 0.763 0.030 1 890 90 90 LEU HG H 0.937 0.030 1 891 90 90 LEU C C 173.607 0.300 1 892 90 90 LEU CA C 53.730 0.300 1 893 90 90 LEU CB C 45.549 0.300 1 894 90 90 LEU CD1 C 25.946 0.300 2 895 90 90 LEU CD2 C 24.416 0.300 2 896 90 90 LEU CG C 27.152 0.300 1 897 90 90 LEU N N 124.460 0.300 1 898 91 91 HIS H H 8.826 0.030 1 899 91 91 HIS HA H 5.207 0.030 1 900 91 91 HIS HB2 H 3.091 0.030 1 901 91 91 HIS HB3 H 3.091 0.030 1 902 91 91 HIS HD2 H 6.981 0.030 1 903 91 91 HIS HE1 H 7.598 0.030 1 904 91 91 HIS C C 174.745 0.300 1 905 91 91 HIS CA C 55.093 0.300 1 906 91 91 HIS CB C 32.686 0.300 1 907 91 91 HIS CD2 C 118.541 0.300 1 908 91 91 HIS CE1 C 137.955 0.300 1 909 91 91 HIS N N 126.871 0.300 1 910 92 92 LEU H H 9.024 0.030 1 911 92 92 LEU HA H 5.203 0.030 1 912 92 92 LEU HB2 H 1.662 0.030 2 913 92 92 LEU HB3 H 1.216 0.030 2 914 92 92 LEU HD1 H 0.605 0.030 1 915 92 92 LEU HD2 H 0.764 0.030 1 916 92 92 LEU HG H 1.385 0.030 1 917 92 92 LEU C C 175.889 0.300 1 918 92 92 LEU CA C 52.955 0.300 1 919 92 92 LEU CB C 46.233 0.300 1 920 92 92 LEU CD1 C 26.059 0.300 2 921 92 92 LEU CD2 C 24.693 0.300 2 922 92 92 LEU CG C 26.734 0.300 1 923 92 92 LEU N N 125.837 0.300 1 924 93 93 VAL H H 7.739 0.030 1 925 93 93 VAL HA H 4.568 0.030 1 926 93 93 VAL HB H 1.878 0.030 1 927 93 93 VAL HG1 H 0.800 0.030 1 928 93 93 VAL HG2 H 0.863 0.030 1 929 93 93 VAL C C 174.538 0.300 1 930 93 93 VAL CA C 62.666 0.300 1 931 93 93 VAL CB C 32.838 0.300 1 932 93 93 VAL CG1 C 21.518 0.300 2 933 93 93 VAL CG2 C 20.760 0.300 2 934 93 93 VAL N N 120.566 0.300 1 935 94 94 ILE H H 8.965 0.030 1 936 94 94 ILE HA H 5.152 0.030 1 937 94 94 ILE HB H 0.524 0.030 1 938 94 94 ILE HD1 H 0.551 0.030 1 939 94 94 ILE HG12 H 1.031 0.030 2 940 94 94 ILE HG13 H 0.906 0.030 2 941 94 94 ILE HG2 H 0.619 0.030 1 942 94 94 ILE C C 174.723 0.300 1 943 94 94 ILE CA C 56.360 0.300 1 944 94 94 ILE CB C 39.214 0.300 1 945 94 94 ILE CD1 C 11.986 0.300 1 946 94 94 ILE CG1 C 26.244 0.300 1 947 94 94 ILE CG2 C 20.208 0.300 1 948 94 94 ILE N N 128.952 0.300 1 949 95 95 ARG H H 8.286 0.030 1 950 95 95 ARG HA H 4.715 0.030 1 951 95 95 ARG HB2 H 1.590 0.030 1 952 95 95 ARG HB3 H 1.590 0.030 1 953 95 95 ARG HD2 H 3.221 0.030 2 954 95 95 ARG HD3 H 3.121 0.030 2 955 95 95 ARG HG2 H 1.480 0.030 2 956 95 95 ARG HG3 H 1.283 0.030 2 957 95 95 ARG C C 173.665 0.300 1 958 95 95 ARG CA C 54.982 0.300 1 959 95 95 ARG CB C 34.833 0.300 1 960 95 95 ARG CD C 43.744 0.300 1 961 95 95 ARG CG C 27.777 0.300 1 962 95 95 ARG N N 120.920 0.300 1 963 96 96 ARG H H 9.238 0.030 1 964 96 96 ARG HA H 4.984 0.030 1 965 96 96 ARG HB2 H 2.023 0.030 2 966 96 96 ARG HB3 H 1.788 0.030 2 967 96 96 ARG HD2 H 3.286 0.030 2 968 96 96 ARG HD3 H 3.031 0.030 2 969 96 96 ARG HE H 9.569 0.030 1 970 96 96 ARG HG2 H 1.712 0.030 2 971 96 96 ARG HG3 H 1.611 0.030 2 972 96 96 ARG C C 174.582 0.300 1 973 96 96 ARG CA C 53.219 0.300 1 974 96 96 ARG CB C 31.369 0.300 1 975 96 96 ARG CD C 43.133 0.300 1 976 96 96 ARG CG C 25.818 0.300 1 977 96 96 ARG N N 129.955 0.300 1 978 96 96 ARG NE N 85.546 0.300 1 979 97 97 PRO HA H 4.424 0.030 1 980 97 97 PRO HB2 H 2.266 0.030 2 981 97 97 PRO HB3 H 1.982 0.030 2 982 97 97 PRO HD2 H 4.255 0.030 2 983 97 97 PRO HD3 H 3.880 0.030 2 984 97 97 PRO HG2 H 2.122 0.030 2 985 97 97 PRO HG3 H 1.941 0.030 2 986 97 97 PRO C C 176.289 0.300 1 987 97 97 PRO CA C 63.322 0.300 1 988 97 97 PRO CB C 32.240 0.300 1 989 97 97 PRO CD C 51.961 0.300 1 990 97 97 PRO CG C 27.478 0.300 1 991 98 98 LEU H H 8.325 0.030 1 992 98 98 LEU HA H 4.399 0.030 1 993 98 98 LEU HB2 H 1.675 0.030 1 994 98 98 LEU HB3 H 1.675 0.030 1 995 98 98 LEU HD1 H 0.941 0.030 1 996 98 98 LEU HD2 H 0.905 0.030 1 997 98 98 LEU HG H 1.690 0.030 1 998 98 98 LEU C C 177.395 0.300 1 999 98 98 LEU CA C 55.165 0.300 1 1000 98 98 LEU CB C 42.419 0.300 1 1001 98 98 LEU CD1 C 25.070 0.300 2 1002 98 98 LEU CD2 C 23.569 0.300 2 1003 98 98 LEU CG C 27.131 0.300 1 1004 98 98 LEU N N 122.396 0.300 1 1005 99 99 SER H H 8.333 0.030 1 1006 99 99 SER HA H 4.483 0.030 1 1007 99 99 SER HB2 H 3.871 0.030 1 1008 99 99 SER HB3 H 3.871 0.030 1 1009 99 99 SER C C 174.489 0.300 1 1010 99 99 SER CA C 58.138 0.300 1 1011 99 99 SER CB C 63.846 0.300 1 1012 99 99 SER N N 116.892 0.300 1 1013 100 100 GLY H H 8.253 0.030 1 1014 100 100 GLY HA2 H 4.177 0.030 2 1015 100 100 GLY HA3 H 4.101 0.030 2 1016 100 100 GLY C C 171.838 0.300 1 1017 100 100 GLY CA C 44.679 0.300 1 1018 100 100 GLY N N 110.703 0.300 1 1019 101 101 PRO HA H 4.480 0.030 1 1020 101 101 PRO HB2 H 2.309 0.030 2 1021 101 101 PRO HB3 H 1.982 0.030 2 1022 101 101 PRO HD2 H 3.637 0.030 1 1023 101 101 PRO HD3 H 3.637 0.030 1 1024 101 101 PRO HG2 H 2.018 0.030 1 1025 101 101 PRO HG3 H 2.018 0.030 1 1026 101 101 PRO C C 177.411 0.300 1 1027 101 101 PRO CA C 63.312 0.300 1 1028 101 101 PRO CB C 32.158 0.300 1 1029 101 101 PRO CD C 49.821 0.300 1 1030 101 101 PRO CG C 27.171 0.300 1 1031 102 102 SER H H 8.517 0.030 1 1032 102 102 SER C C 174.655 0.300 1 1033 102 102 SER CA C 58.438 0.300 1 1034 102 102 SER CB C 63.970 0.300 1 1035 102 102 SER N N 116.330 0.300 1 stop_ save_