data_10103 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the fourth PDZ domain of human scribble (KIAA0147 protein) ; _BMRB_accession_number 10103 _BMRB_flat_file_name bmr10103.str _Entry_type original _Submission_date 2007-02-13 _Accession_date 2007-02-13 _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 Tochio N. . . 2 Koshiba S. . . 3 Kigawa T. . . 4 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" 425 "15N chemical shifts" 108 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-08-15 original author . stop_ _Original_release_date 2008-08-15 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the fourth PDZ domain of human scribble (KIAA0147 protein)' _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 Tochio N. . . 2 Koshiba S. . . 3 Kigawa T. . . 4 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 'KIAA0147 protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'KIAA0147 protein' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state 'protein monomer' _System_paramagnetic no _System_thiol_state 'all free' _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 111 _Mol_residue_sequence ; GSSGSSGPGLRELCIQKAPG ERLGISIRGGARGHAGNPRD PTDEGIFISKVSPTGAAGRD GRLRVGLRLLEVNQQSLLGL THGEAVQLLRSVGDTLTVLV CDGFESGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 PRO 9 GLY 10 LEU 11 ARG 12 GLU 13 LEU 14 CYS 15 ILE 16 GLN 17 LYS 18 ALA 19 PRO 20 GLY 21 GLU 22 ARG 23 LEU 24 GLY 25 ILE 26 SER 27 ILE 28 ARG 29 GLY 30 GLY 31 ALA 32 ARG 33 GLY 34 HIS 35 ALA 36 GLY 37 ASN 38 PRO 39 ARG 40 ASP 41 PRO 42 THR 43 ASP 44 GLU 45 GLY 46 ILE 47 PHE 48 ILE 49 SER 50 LYS 51 VAL 52 SER 53 PRO 54 THR 55 GLY 56 ALA 57 ALA 58 GLY 59 ARG 60 ASP 61 GLY 62 ARG 63 LEU 64 ARG 65 VAL 66 GLY 67 LEU 68 ARG 69 LEU 70 LEU 71 GLU 72 VAL 73 ASN 74 GLN 75 GLN 76 SER 77 LEU 78 LEU 79 GLY 80 LEU 81 THR 82 HIS 83 GLY 84 GLU 85 ALA 86 VAL 87 GLN 88 LEU 89 LEU 90 ARG 91 SER 92 VAL 93 GLY 94 ASP 95 THR 96 LEU 97 THR 98 VAL 99 LEU 100 VAL 101 CYS 102 ASP 103 GLY 104 PHE 105 GLU 106 SER 107 GLY 108 PRO 109 SER 110 SER 111 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 1UJU "Solution Structure Of The Fourth Pdz Domain Of Human Scribble (Kiaa0147 Protein)" 100.00 111 100.00 100.00 3.58e-69 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 P021030-58 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 1.5 mM '[U-13C; U-15N]' phosphate 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 2.6 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 200204025 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 0.816 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 refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _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_ save_3D_13C-separated_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_15N-separated_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . 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 6.0 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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 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 'KIAA0147 protein' _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 4.588 0.030 1 2 2 2 SER HB2 H 3.921 0.030 1 3 2 2 SER HB3 H 3.921 0.030 1 4 2 2 SER C C 174.866 0.300 1 5 2 2 SER CA C 58.384 0.300 1 6 2 2 SER CB C 64.117 0.300 1 7 3 3 SER H H 8.615 0.030 1 8 3 3 SER HA H 4.525 0.030 1 9 3 3 SER HB2 H 3.933 0.030 1 10 3 3 SER HB3 H 3.933 0.030 1 11 3 3 SER C C 175.109 0.300 1 12 3 3 SER CA C 58.895 0.300 1 13 3 3 SER CB C 63.953 0.300 1 14 3 3 SER N N 118.239 0.300 1 15 4 4 GLY H H 8.482 0.030 1 16 4 4 GLY HA2 H 4.032 0.030 1 17 4 4 GLY HA3 H 4.032 0.030 1 18 4 4 GLY C C 174.333 0.300 1 19 4 4 GLY CA C 45.437 0.300 1 20 4 4 GLY N N 110.887 0.300 1 21 5 5 SER H H 8.222 0.030 1 22 5 5 SER C C 174.237 0.300 1 23 5 5 SER CA C 58.384 0.300 1 24 5 5 SER CB C 63.824 0.300 1 25 5 5 SER N N 115.842 0.300 1 26 8 8 PRO HA H 4.512 0.030 1 27 8 8 PRO HB2 H 2.303 0.030 2 28 8 8 PRO HB3 H 2.005 0.030 2 29 8 8 PRO HG2 H 2.036 0.030 1 30 8 8 PRO HG3 H 2.036 0.030 1 31 8 8 PRO HD2 H 3.640 0.030 1 32 8 8 PRO HD3 H 3.640 0.030 1 33 8 8 PRO C C 177.386 0.300 1 34 8 8 PRO CA C 63.098 0.300 1 35 8 8 PRO CB C 32.256 0.300 1 36 8 8 PRO CG C 27.244 0.300 1 37 8 8 PRO CD C 49.810 0.300 1 38 9 9 GLY H H 8.703 0.030 1 39 9 9 GLY HA2 H 3.929 0.030 2 40 9 9 GLY HA3 H 3.824 0.030 2 41 9 9 GLY C C 174.237 0.300 1 42 9 9 GLY CA C 46.308 0.300 1 43 9 9 GLY N N 110.494 0.300 1 44 10 10 LEU H H 7.523 0.030 1 45 10 10 LEU HA H 4.784 0.030 1 46 10 10 LEU HB2 H 1.606 0.030 1 47 10 10 LEU HB3 H 1.606 0.030 1 48 10 10 LEU HG H 1.504 0.030 1 49 10 10 LEU HD1 H 0.804 0.030 1 50 10 10 LEU HD2 H 0.698 0.030 1 51 10 10 LEU C C 177.653 0.300 1 52 10 10 LEU CA C 55.393 0.300 1 53 10 10 LEU CB C 43.068 0.300 1 54 10 10 LEU CD1 C 25.226 0.300 2 55 10 10 LEU CD2 C 25.881 0.300 2 56 10 10 LEU N N 121.470 0.300 1 57 11 11 ARG H H 8.995 0.030 1 58 11 11 ARG HA H 4.615 0.030 1 59 11 11 ARG HB2 H 1.755 0.030 2 60 11 11 ARG HB3 H 1.651 0.030 2 61 11 11 ARG HG2 H 1.610 0.030 2 62 11 11 ARG HG3 H 1.469 0.030 2 63 11 11 ARG HD2 H 3.159 0.030 2 64 11 11 ARG HD3 H 3.074 0.030 2 65 11 11 ARG HE H 7.032 0.030 1 66 11 11 ARG C C 173.001 0.300 1 67 11 11 ARG CA C 55.545 0.300 1 68 11 11 ARG CB C 33.452 0.300 1 69 11 11 ARG CG C 26.483 0.300 1 70 11 11 ARG CD C 44.283 0.300 1 71 11 11 ARG N N 123.771 0.300 1 72 11 11 ARG NE N 85.011 0.300 1 73 12 12 GLU H H 8.613 0.030 1 74 12 12 GLU HA H 5.300 0.030 1 75 12 12 GLU HB2 H 1.994 0.030 2 76 12 12 GLU HB3 H 1.806 0.030 2 77 12 12 GLU HG2 H 2.014 0.030 2 78 12 12 GLU HG3 H 1.912 0.030 2 79 12 12 GLU C C 175.739 0.300 1 80 12 12 GLU CA C 54.655 0.300 1 81 12 12 GLU CB C 32.343 0.300 1 82 12 12 GLU CG C 37.724 0.300 1 83 12 12 GLU N N 124.324 0.300 1 84 13 13 LEU H H 9.122 0.030 1 85 13 13 LEU HA H 4.649 0.030 1 86 13 13 LEU HB2 H 1.639 0.030 2 87 13 13 LEU HB3 H 1.270 0.030 2 88 13 13 LEU HG H 1.514 0.030 1 89 13 13 LEU HD1 H 0.671 0.030 1 90 13 13 LEU HD2 H 0.742 0.030 1 91 13 13 LEU C C 174.285 0.300 1 92 13 13 LEU CA C 54.092 0.300 1 93 13 13 LEU CB C 44.884 0.300 1 94 13 13 LEU CG C 26.999 0.300 1 95 13 13 LEU CD1 C 26.387 0.300 2 96 13 13 LEU CD2 C 24.685 0.300 2 97 13 13 LEU N N 126.095 0.300 1 98 14 14 CYS H H 8.614 0.030 1 99 14 14 CYS HA H 5.188 0.030 1 100 14 14 CYS HB2 H 2.813 0.030 1 101 14 14 CYS HB3 H 2.813 0.030 1 102 14 14 CYS C C 174.043 0.300 1 103 14 14 CYS CA C 57.645 0.300 1 104 14 14 CYS CB C 27.454 0.300 1 105 14 14 CYS N N 122.586 0.300 1 106 15 15 ILE H H 9.370 0.030 1 107 15 15 ILE HA H 4.255 0.030 1 108 15 15 ILE HB H 1.701 0.030 1 109 15 15 ILE HG12 H 1.363 0.030 2 110 15 15 ILE HG13 H 1.080 0.030 2 111 15 15 ILE HG2 H 0.674 0.030 1 112 15 15 ILE HD1 H 0.729 0.030 1 113 15 15 ILE C C 174.212 0.300 1 114 15 15 ILE CA C 59.946 0.300 1 115 15 15 ILE CB C 40.437 0.300 1 116 15 15 ILE CG1 C 28.186 0.300 1 117 15 15 ILE CG2 C 17.060 0.300 1 118 15 15 ILE CD1 C 13.929 0.300 1 119 15 15 ILE N N 130.318 0.300 1 120 16 16 GLN H H 8.677 0.030 1 121 16 16 GLN HA H 4.823 0.030 1 122 16 16 GLN HB2 H 2.069 0.030 2 123 16 16 GLN HB3 H 1.921 0.030 2 124 16 16 GLN HG2 H 2.355 0.030 1 125 16 16 GLN HG3 H 2.355 0.030 1 126 16 16 GLN HE21 H 7.505 0.030 2 127 16 16 GLN HE22 H 6.777 0.030 2 128 16 16 GLN C C 174.866 0.300 1 129 16 16 GLN CA C 54.830 0.300 1 130 16 16 GLN CB C 30.124 0.300 1 131 16 16 GLN CG C 33.863 0.300 1 132 16 16 GLN N N 126.630 0.300 1 133 16 16 GLN NE2 N 112.345 0.300 1 134 17 17 LYS H H 8.706 0.030 1 135 17 17 LYS HA H 4.510 0.030 1 136 17 17 LYS HB2 H 1.689 0.030 2 137 17 17 LYS HB3 H 1.595 0.030 2 138 17 17 LYS HG2 H 1.288 0.030 2 139 17 17 LYS HG3 H 1.208 0.030 2 140 17 17 LYS HD2 H 1.554 0.030 2 141 17 17 LYS HD3 H 1.428 0.030 2 142 17 17 LYS HE2 H 3.013 0.030 1 143 17 17 LYS HE3 H 3.013 0.030 1 144 17 17 LYS C C 175.036 0.300 1 145 17 17 LYS CA C 54.928 0.300 1 146 17 17 LYS CB C 34.978 0.300 1 147 17 17 LYS CG C 23.461 0.300 1 148 17 17 LYS CD C 29.698 0.300 1 149 17 17 LYS CE C 41.874 0.300 1 150 17 17 LYS N N 123.586 0.300 1 151 18 18 ALA H H 9.137 0.030 1 152 18 18 ALA HA H 4.625 0.030 1 153 18 18 ALA HB H 1.320 0.030 1 154 18 18 ALA C C 175.908 0.300 1 155 18 18 ALA CA C 50.362 0.300 1 156 18 18 ALA CB C 17.179 0.300 1 157 18 18 ALA N N 128.196 0.300 1 158 19 19 PRO HA H 4.356 0.030 1 159 19 19 PRO HB2 H 2.320 0.030 2 160 19 19 PRO HB3 H 1.876 0.030 2 161 19 19 PRO HG2 H 2.153 0.030 2 162 19 19 PRO HG3 H 2.055 0.030 2 163 19 19 PRO HD2 H 3.868 0.030 2 164 19 19 PRO HD3 H 3.608 0.030 2 165 19 19 PRO C C 178.598 0.300 1 166 19 19 PRO CA C 64.646 0.300 1 167 19 19 PRO CB C 31.347 0.300 1 168 19 19 PRO CG C 28.053 0.300 1 169 19 19 PRO CD C 50.188 0.300 1 170 20 20 GLY H H 8.759 0.030 1 171 20 20 GLY HA2 H 4.074 0.030 2 172 20 20 GLY HA3 H 3.793 0.030 2 173 20 20 GLY C C 174.043 0.300 1 174 20 20 GLY CA C 45.507 0.300 1 175 20 20 GLY N N 111.858 0.300 1 176 21 21 GLU H H 7.973 0.030 1 177 21 21 GLU HA H 4.381 0.030 1 178 21 21 GLU HB2 H 2.187 0.030 2 179 21 21 GLU HB3 H 1.970 0.030 2 180 21 21 GLU HG2 H 2.523 0.030 2 181 21 21 GLU HG3 H 2.314 0.030 2 182 21 21 GLU C C 176.466 0.300 1 183 21 21 GLU CA C 55.838 0.300 1 184 21 21 GLU CB C 32.261 0.300 1 185 21 21 GLU CG C 36.643 0.300 1 186 21 21 GLU N N 122.480 0.300 1 187 22 22 ARG H H 8.682 0.030 1 188 22 22 ARG HA H 4.529 0.030 1 189 22 22 ARG HB2 H 2.053 0.030 2 190 22 22 ARG HB3 H 1.817 0.030 2 191 22 22 ARG HG2 H 1.741 0.030 1 192 22 22 ARG HG3 H 1.741 0.030 1 193 22 22 ARG HD2 H 3.252 0.030 1 194 22 22 ARG HD3 H 3.252 0.030 1 195 22 22 ARG C C 176.877 0.300 1 196 22 22 ARG CA C 54.971 0.300 1 197 22 22 ARG CB C 31.086 0.300 1 198 22 22 ARG CG C 27.455 0.300 1 199 22 22 ARG CD C 43.315 0.300 1 200 22 22 ARG N N 123.402 0.300 1 201 23 23 LEU H H 9.166 0.030 1 202 23 23 LEU HA H 4.052 0.030 1 203 23 23 LEU HB2 H 1.919 0.030 2 204 23 23 LEU HB3 H 1.656 0.030 2 205 23 23 LEU HG H 1.641 0.030 1 206 23 23 LEU HD1 H 0.920 0.030 1 207 23 23 LEU HD2 H 0.916 0.030 1 208 23 23 LEU C C 178.065 0.300 1 209 23 23 LEU CA C 58.303 0.300 1 210 23 23 LEU CB C 41.968 0.300 1 211 23 23 LEU CG C 27.430 0.300 1 212 23 23 LEU CD1 C 25.719 0.300 2 213 23 23 LEU CD2 C 24.142 0.300 2 214 23 23 LEU N N 123.242 0.300 1 215 24 24 GLY H H 8.738 0.030 1 216 24 24 GLY HA2 H 3.981 0.030 1 217 24 24 GLY HA3 H 3.981 0.030 1 218 24 24 GLY C C 175.036 0.300 1 219 24 24 GLY CA C 47.231 0.300 1 220 24 24 GLY N N 104.166 0.300 1 221 25 25 ILE H H 7.667 0.030 1 222 25 25 ILE HA H 4.950 0.030 1 223 25 25 ILE HB H 1.759 0.030 1 224 25 25 ILE HG12 H 1.414 0.030 2 225 25 25 ILE HG13 H 0.783 0.030 2 226 25 25 ILE HG2 H 0.800 0.030 1 227 25 25 ILE HD1 H 0.674 0.030 1 228 25 25 ILE C C 175.472 0.300 1 229 25 25 ILE CA C 59.967 0.300 1 230 25 25 ILE CB C 41.424 0.300 1 231 25 25 ILE CG1 C 26.512 0.300 1 232 25 25 ILE CG2 C 18.520 0.300 1 233 25 25 ILE CD1 C 13.632 0.300 1 234 25 25 ILE N N 115.171 0.300 1 235 26 26 SER H H 8.672 0.030 1 236 26 26 SER HA H 5.016 0.030 1 237 26 26 SER HB2 H 3.938 0.030 2 238 26 26 SER HB3 H 3.624 0.030 2 239 26 26 SER C C 173.437 0.300 1 240 26 26 SER CA C 57.223 0.300 1 241 26 26 SER CB C 64.148 0.300 1 242 26 26 SER N N 120.869 0.300 1 243 27 27 ILE H H 8.972 0.030 1 244 27 27 ILE HA H 5.495 0.030 1 245 27 27 ILE HB H 1.811 0.030 1 246 27 27 ILE HG12 H 1.277 0.030 2 247 27 27 ILE HG13 H 0.905 0.030 2 248 27 27 ILE HG2 H 0.618 0.030 1 249 27 27 ILE HD1 H 0.529 0.030 1 250 27 27 ILE C C 175.278 0.300 1 251 27 27 ILE CA C 59.023 0.300 1 252 27 27 ILE CB C 42.963 0.300 1 253 27 27 ILE CG1 C 25.133 0.300 1 254 27 27 ILE CG2 C 18.977 0.300 1 255 27 27 ILE CD1 C 14.783 0.300 1 256 27 27 ILE N N 117.317 0.300 1 257 28 28 ARG H H 9.336 0.030 1 258 28 28 ARG HA H 4.969 0.030 1 259 28 28 ARG HB2 H 1.935 0.030 2 260 28 28 ARG HB3 H 1.791 0.030 2 261 28 28 ARG HG2 H 1.726 0.030 2 262 28 28 ARG HG3 H 1.562 0.030 2 263 28 28 ARG HD2 H 3.156 0.030 1 264 28 28 ARG HD3 H 3.156 0.030 1 265 28 28 ARG C C 174.261 0.300 1 266 28 28 ARG CA C 54.169 0.300 1 267 28 28 ARG CB C 34.106 0.300 1 268 28 28 ARG CG C 27.197 0.300 1 269 28 28 ARG CD C 43.322 0.300 1 270 28 28 ARG N N 119.530 0.300 1 271 29 29 GLY H H 8.725 0.030 1 272 29 29 GLY HA2 H 5.325 0.030 2 273 29 29 GLY HA3 H 4.007 0.030 2 274 29 29 GLY C C 174.527 0.300 1 275 29 29 GLY CA C 44.100 0.300 1 276 29 29 GLY N N 109.572 0.300 1 277 30 30 GLY H H 7.350 0.030 1 278 30 30 GLY HA2 H 4.474 0.030 2 279 30 30 GLY HA3 H 3.714 0.030 2 280 30 30 GLY C C 173.703 0.300 1 281 30 30 GLY CA C 43.854 0.300 1 282 30 30 GLY N N 106.907 0.300 1 283 31 31 ALA H H 8.249 0.030 1 284 31 31 ALA HA H 4.260 0.030 1 285 31 31 ALA HB H 1.181 0.030 1 286 31 31 ALA C C 178.161 0.300 1 287 31 31 ALA CA C 52.790 0.300 1 288 31 31 ALA CB C 19.109 0.300 1 289 31 31 ALA N N 122.111 0.300 1 290 32 32 ARG H H 8.846 0.030 1 291 32 32 ARG HA H 4.267 0.030 1 292 32 32 ARG HB2 H 1.927 0.030 2 293 32 32 ARG HB3 H 1.874 0.030 2 294 32 32 ARG HG2 H 1.687 0.030 1 295 32 32 ARG HG3 H 1.687 0.030 1 296 32 32 ARG HD2 H 3.267 0.030 2 297 32 32 ARG HD3 H 3.200 0.030 2 298 32 32 ARG C C 176.780 0.300 1 299 32 32 ARG CA C 56.695 0.300 1 300 32 32 ARG CB C 30.154 0.300 1 301 32 32 ARG CG C 27.446 0.300 1 302 32 32 ARG CD C 43.439 0.300 1 303 32 32 ARG N N 119.590 0.300 1 304 33 33 GLY H H 8.175 0.030 1 305 33 33 GLY HA2 H 4.010 0.030 2 306 33 33 GLY HA3 H 3.847 0.030 2 307 33 33 GLY C C 173.849 0.300 1 308 33 33 GLY CA C 45.263 0.300 1 309 33 33 GLY N N 107.865 0.300 1 310 34 34 HIS H H 8.383 0.030 1 311 34 34 HIS HA H 4.702 0.030 1 312 34 34 HIS HB2 H 3.259 0.030 2 313 34 34 HIS HB3 H 3.129 0.030 2 314 34 34 HIS HD2 H 7.211 0.030 1 315 34 34 HIS HE1 H 8.358 0.030 1 316 34 34 HIS C C 174.648 0.300 1 317 34 34 HIS CA C 55.545 0.300 1 318 34 34 HIS CB C 29.677 0.300 1 319 34 34 HIS CD2 C 120.158 0.300 1 320 34 34 HIS CE1 C 137.143 0.300 1 321 34 34 HIS N N 118.515 0.300 1 322 35 35 ALA H H 8.423 0.030 1 323 35 35 ALA HA H 4.316 0.030 1 324 35 35 ALA HB H 1.404 0.030 1 325 35 35 ALA C C 178.113 0.300 1 326 35 35 ALA CA C 53.001 0.300 1 327 35 35 ALA CB C 18.989 0.300 1 328 35 35 ALA N N 124.746 0.300 1 329 36 36 GLY H H 8.710 0.030 1 330 36 36 GLY HA2 H 3.902 0.030 1 331 36 36 GLY HA3 H 3.902 0.030 1 332 36 36 GLY C C 173.170 0.300 1 333 36 36 GLY CA C 45.523 0.300 1 334 36 36 GLY N N 109.412 0.300 1 335 37 37 ASN H H 8.458 0.030 1 336 37 37 ASN HA H 4.781 0.030 1 337 37 37 ASN HB2 H 3.029 0.030 2 338 37 37 ASN HB3 H 2.542 0.030 2 339 37 37 ASN HD21 H 7.835 0.030 2 340 37 37 ASN HD22 H 7.016 0.030 2 341 37 37 ASN C C 174.164 0.300 1 342 37 37 ASN CA C 50.433 0.300 1 343 37 37 ASN CB C 38.959 0.300 1 344 37 37 ASN N N 119.345 0.300 1 345 37 37 ASN ND2 N 112.556 0.300 1 346 38 38 PRO HA H 4.309 0.030 1 347 38 38 PRO HB2 H 2.267 0.030 2 348 38 38 PRO HB3 H 1.891 0.030 2 349 38 38 PRO HG2 H 1.896 0.030 1 350 38 38 PRO HG3 H 1.896 0.030 1 351 38 38 PRO HD2 H 3.635 0.030 2 352 38 38 PRO HD3 H 3.463 0.030 2 353 38 38 PRO C C 177.047 0.300 1 354 38 38 PRO CA C 63.852 0.300 1 355 38 38 PRO CB C 32.132 0.300 1 356 38 38 PRO CG C 27.130 0.300 1 357 38 38 PRO CD C 50.664 0.300 1 358 39 39 ARG H H 8.070 0.030 1 359 39 39 ARG HA H 4.267 0.030 1 360 39 39 ARG HB2 H 1.902 0.030 2 361 39 39 ARG HB3 H 1.747 0.030 2 362 39 39 ARG HG2 H 1.643 0.030 1 363 39 39 ARG HG3 H 1.643 0.030 1 364 39 39 ARG HD2 H 3.213 0.030 1 365 39 39 ARG HD3 H 3.213 0.030 1 366 39 39 ARG C C 176.078 0.300 1 367 39 39 ARG CA C 56.062 0.300 1 368 39 39 ARG CB C 30.543 0.300 1 369 39 39 ARG CD C 43.315 0.300 1 370 39 39 ARG N N 117.441 0.300 1 371 40 40 ASP H H 7.768 0.030 1 372 40 40 ASP HA H 4.929 0.030 1 373 40 40 ASP HB2 H 2.808 0.030 2 374 40 40 ASP HB3 H 2.574 0.030 2 375 40 40 ASP C C 174.479 0.300 1 376 40 40 ASP CA C 51.910 0.300 1 377 40 40 ASP CB C 41.445 0.300 1 378 40 40 ASP N N 119.345 0.300 1 379 41 41 PRO HA H 4.497 0.030 1 380 41 41 PRO HB2 H 2.318 0.030 2 381 41 41 PRO HB3 H 2.024 0.030 2 382 41 41 PRO HG2 H 2.029 0.030 1 383 41 41 PRO HG3 H 2.029 0.030 1 384 41 41 PRO HD2 H 3.836 0.030 2 385 41 41 PRO HD3 H 3.764 0.030 2 386 41 41 PRO C C 177.362 0.300 1 387 41 41 PRO CA C 63.907 0.300 1 388 41 41 PRO CB C 32.259 0.300 1 389 41 41 PRO CG C 27.117 0.300 1 390 41 41 PRO CD C 50.797 0.300 1 391 42 42 THR H H 8.271 0.030 1 392 42 42 THR HA H 4.290 0.030 1 393 42 42 THR HB H 4.268 0.030 1 394 42 42 THR HG2 H 1.216 0.030 1 395 42 42 THR C C 174.576 0.300 1 396 42 42 THR CA C 62.641 0.300 1 397 42 42 THR CB C 69.628 0.300 1 398 42 42 THR CG2 C 21.777 0.300 1 399 42 42 THR N N 112.106 0.300 1 400 43 43 ASP H H 7.919 0.030 1 401 43 43 ASP HA H 4.681 0.030 1 402 43 43 ASP HB2 H 2.982 0.030 2 403 43 43 ASP HB3 H 2.702 0.030 2 404 43 43 ASP C C 176.805 0.300 1 405 43 43 ASP CA C 54.584 0.300 1 406 43 43 ASP CB C 41.703 0.300 1 407 43 43 ASP N N 122.665 0.300 1 408 44 44 GLU H H 8.567 0.030 1 409 44 44 GLU HA H 4.440 0.030 1 410 44 44 GLU HB2 H 2.187 0.030 2 411 44 44 GLU HB3 H 1.939 0.030 2 412 44 44 GLU HG2 H 2.419 0.030 2 413 44 44 GLU HG3 H 2.253 0.030 2 414 44 44 GLU C C 176.490 0.300 1 415 44 44 GLU CA C 56.378 0.300 1 416 44 44 GLU CB C 30.119 0.300 1 417 44 44 GLU CG C 37.148 0.300 1 418 44 44 GLU N N 124.377 0.300 1 419 45 45 GLY H H 8.623 0.030 1 420 45 45 GLY HA2 H 3.854 0.030 2 421 45 45 GLY HA3 H 3.510 0.030 2 422 45 45 GLY C C 171.838 0.300 1 423 45 45 GLY CA C 45.050 0.300 1 424 45 45 GLY N N 107.728 0.300 1 425 46 46 ILE H H 8.356 0.030 1 426 46 46 ILE HA H 4.785 0.030 1 427 46 46 ILE HB H 1.801 0.030 1 428 46 46 ILE HG12 H 1.455 0.030 2 429 46 46 ILE HG13 H 1.113 0.030 2 430 46 46 ILE HG2 H 0.731 0.030 1 431 46 46 ILE HD1 H 0.698 0.030 1 432 46 46 ILE C C 174.309 0.300 1 433 46 46 ILE CA C 59.263 0.300 1 434 46 46 ILE CB C 37.958 0.300 1 435 46 46 ILE CG1 C 27.738 0.300 1 436 46 46 ILE CG2 C 19.388 0.300 1 437 46 46 ILE CD1 C 12.232 0.300 1 438 46 46 ILE N N 121.980 0.300 1 439 47 47 PHE H H 8.846 0.030 1 440 47 47 PHE HA H 5.525 0.030 1 441 47 47 PHE HB2 H 2.737 0.030 2 442 47 47 PHE HB3 H 2.549 0.030 2 443 47 47 PHE HD1 H 7.039 0.030 1 444 47 47 PHE HD2 H 7.039 0.030 1 445 47 47 PHE HE1 H 7.197 0.030 1 446 47 47 PHE HE2 H 7.197 0.030 1 447 47 47 PHE HZ H 7.213 0.030 1 448 47 47 PHE C C 176.369 0.300 1 449 47 47 PHE CA C 54.961 0.300 1 450 47 47 PHE CB C 43.253 0.300 1 451 47 47 PHE CD1 C 132.470 0.300 1 452 47 47 PHE CD2 C 132.470 0.300 1 453 47 47 PHE CE1 C 130.640 0.300 1 454 47 47 PHE CE2 C 130.640 0.300 1 455 47 47 PHE CZ C 129.777 0.300 1 456 47 47 PHE N N 122.902 0.300 1 457 48 48 ILE H H 8.867 0.030 1 458 48 48 ILE HA H 4.255 0.030 1 459 48 48 ILE HB H 2.152 0.030 1 460 48 48 ILE HG12 H 1.706 0.030 2 461 48 48 ILE HG13 H 1.092 0.030 2 462 48 48 ILE HG2 H 0.812 0.030 1 463 48 48 ILE HD1 H 0.861 0.030 1 464 48 48 ILE C C 176.466 0.300 1 465 48 48 ILE CA C 62.570 0.300 1 466 48 48 ILE CB C 37.148 0.300 1 467 48 48 ILE CG1 C 27.890 0.300 1 468 48 48 ILE CG2 C 18.339 0.300 1 469 48 48 ILE CD1 C 13.696 0.300 1 470 48 48 ILE N N 120.083 0.300 1 471 49 49 SER H H 9.662 0.030 1 472 49 49 SER HA H 4.711 0.030 1 473 49 49 SER HB2 H 4.002 0.030 2 474 49 49 SER HB3 H 3.405 0.030 2 475 49 49 SER C C 174.430 0.300 1 476 49 49 SER CA C 58.700 0.300 1 477 49 49 SER CB C 64.987 0.300 1 478 49 49 SER N N 126.633 0.300 1 479 50 50 LYS H H 7.447 0.030 1 480 50 50 LYS HA H 4.305 0.030 1 481 50 50 LYS HB2 H 1.797 0.030 2 482 50 50 LYS HB3 H 1.629 0.030 2 483 50 50 LYS HG2 H 1.424 0.030 2 484 50 50 LYS HG3 H 1.278 0.030 2 485 50 50 LYS HD2 H 1.659 0.030 1 486 50 50 LYS HD3 H 1.659 0.030 1 487 50 50 LYS HE2 H 2.956 0.030 1 488 50 50 LYS HE3 H 2.956 0.030 1 489 50 50 LYS C C 174.043 0.300 1 490 50 50 LYS CA C 57.356 0.300 1 491 50 50 LYS CB C 36.433 0.300 1 492 50 50 LYS CG C 25.170 0.300 1 493 50 50 LYS CD C 29.337 0.300 1 494 50 50 LYS CE C 42.062 0.300 1 495 50 50 LYS N N 122.223 0.300 1 496 51 51 VAL H H 8.636 0.030 1 497 51 51 VAL HA H 4.459 0.030 1 498 51 51 VAL HB H 1.922 0.030 1 499 51 51 VAL HG1 H 0.642 0.030 1 500 51 51 VAL HG2 H 0.695 0.030 1 501 51 51 VAL C C 175.593 0.300 1 502 51 51 VAL CA C 61.154 0.300 1 503 51 51 VAL CB C 33.935 0.300 1 504 51 51 VAL CG1 C 21.017 0.300 2 505 51 51 VAL CG2 C 21.146 0.300 2 506 51 51 VAL N N 124.028 0.300 1 507 52 52 SER H H 8.728 0.030 1 508 52 52 SER HA H 4.760 0.030 1 509 52 52 SER HB2 H 4.019 0.030 2 510 52 52 SER HB3 H 3.868 0.030 2 511 52 52 SER C C 175.472 0.300 1 512 52 52 SER CA C 56.132 0.300 1 513 52 52 SER CB C 63.161 0.300 1 514 52 52 SER N N 123.290 0.300 1 515 53 53 PRO HA H 4.465 0.030 1 516 53 53 PRO HB2 H 2.462 0.030 2 517 53 53 PRO HB3 H 2.048 0.030 2 518 53 53 PRO HG2 H 2.158 0.030 1 519 53 53 PRO HG3 H 2.158 0.030 1 520 53 53 PRO HD2 H 4.067 0.030 2 521 53 53 PRO HD3 H 3.999 0.030 2 522 53 53 PRO C C 177.459 0.300 1 523 53 53 PRO CA C 64.969 0.300 1 524 53 53 PRO CB C 32.504 0.300 1 525 53 53 PRO CG C 27.570 0.300 1 526 53 53 PRO CD C 51.123 0.300 1 527 54 54 THR H H 7.486 0.030 1 528 54 54 THR HA H 4.460 0.030 1 529 54 54 THR HB H 4.535 0.030 1 530 54 54 THR HG2 H 1.182 0.030 1 531 54 54 THR C C 175.399 0.300 1 532 54 54 THR CA C 60.882 0.300 1 533 54 54 THR CB C 69.133 0.300 1 534 54 54 THR CG2 C 21.772 0.300 1 535 54 54 THR N N 103.780 0.300 1 536 55 55 GLY H H 7.157 0.030 1 537 55 55 GLY HA2 H 4.448 0.030 2 538 55 55 GLY HA3 H 3.758 0.030 2 539 55 55 GLY C C 173.655 0.300 1 540 55 55 GLY CA C 44.698 0.300 1 541 55 55 GLY N N 109.572 0.300 1 542 56 56 ALA H H 8.826 0.030 1 543 56 56 ALA HA H 4.098 0.030 1 544 56 56 ALA HB H 1.422 0.030 1 545 56 56 ALA C C 180.754 0.300 1 546 56 56 ALA CA C 55.197 0.300 1 547 56 56 ALA CB C 19.955 0.300 1 548 56 56 ALA N N 120.320 0.300 1 549 57 57 ALA H H 8.495 0.030 1 550 57 57 ALA HA H 4.103 0.030 1 551 57 57 ALA HB H 1.362 0.030 1 552 57 57 ALA C C 180.730 0.300 1 553 57 57 ALA CA C 54.936 0.300 1 554 57 57 ALA CB C 19.388 0.300 1 555 57 57 ALA N N 117.777 0.300 1 556 58 58 GLY H H 9.244 0.030 1 557 58 58 GLY HA2 H 3.980 0.030 2 558 58 58 GLY HA3 H 3.666 0.030 2 559 58 58 GLY C C 175.521 0.300 1 560 58 58 GLY CA C 46.668 0.300 1 561 58 58 GLY N N 112.891 0.300 1 562 59 59 ARG H H 8.127 0.030 1 563 59 59 ARG HA H 4.080 0.030 1 564 59 59 ARG HB2 H 1.907 0.030 2 565 59 59 ARG HB3 H 1.844 0.030 2 566 59 59 ARG HG2 H 1.710 0.030 2 567 59 59 ARG HG3 H 1.603 0.030 2 568 59 59 ARG HD2 H 3.288 0.030 2 569 59 59 ARG HD3 H 3.150 0.030 2 570 59 59 ARG HE H 8.383 0.030 1 571 59 59 ARG C C 178.234 0.300 1 572 59 59 ARG CA C 59.087 0.300 1 573 59 59 ARG CB C 30.007 0.300 1 574 59 59 ARG CG C 27.281 0.300 1 575 59 59 ARG CD C 43.068 0.300 1 576 59 59 ARG N N 121.827 0.300 1 577 59 59 ARG NE N 83.449 0.300 1 578 60 60 ASP H H 7.745 0.030 1 579 60 60 ASP HA H 4.380 0.030 1 580 60 60 ASP HB2 H 2.873 0.030 2 581 60 60 ASP HB3 H 2.755 0.030 2 582 60 60 ASP C C 177.943 0.300 1 583 60 60 ASP CA C 57.328 0.300 1 584 60 60 ASP CB C 43.586 0.300 1 585 60 60 ASP N N 118.687 0.300 1 586 61 61 GLY H H 7.578 0.030 1 587 61 61 GLY HA2 H 4.122 0.030 2 588 61 61 GLY HA3 H 3.902 0.030 2 589 61 61 GLY C C 175.181 0.300 1 590 61 61 GLY CA C 46.422 0.300 1 591 61 61 GLY N N 102.637 0.300 1 592 62 62 ARG H H 7.978 0.030 1 593 62 62 ARG HA H 4.337 0.030 1 594 62 62 ARG HB2 H 1.895 0.030 2 595 62 62 ARG HB3 H 1.734 0.030 2 596 62 62 ARG HG2 H 1.710 0.030 1 597 62 62 ARG HG3 H 1.710 0.030 1 598 62 62 ARG HD2 H 3.351 0.030 2 599 62 62 ARG HD3 H 3.033 0.030 2 600 62 62 ARG HE H 8.830 0.030 1 601 62 62 ARG C C 177.604 0.300 1 602 62 62 ARG CA C 58.093 0.300 1 603 62 62 ARG CB C 32.215 0.300 1 604 62 62 ARG CG C 26.842 0.300 1 605 62 62 ARG CD C 43.479 0.300 1 606 62 62 ARG N N 119.161 0.300 1 607 62 62 ARG NE N 85.205 0.300 1 608 63 63 LEU H H 9.130 0.030 1 609 63 63 LEU HA H 4.099 0.030 1 610 63 63 LEU HB2 H 1.691 0.030 2 611 63 63 LEU HB3 H 1.083 0.030 2 612 63 63 LEU HG H 1.707 0.030 1 613 63 63 LEU HD1 H 0.766 0.030 1 614 63 63 LEU HD2 H 0.733 0.030 1 615 63 63 LEU C C 174.721 0.300 1 616 63 63 LEU CA C 54.901 0.300 1 617 63 63 LEU CB C 42.657 0.300 1 618 63 63 LEU CG C 26.635 0.300 1 619 63 63 LEU CD1 C 25.713 0.300 2 620 63 63 LEU CD2 C 24.878 0.300 2 621 63 63 LEU N N 119.418 0.300 1 622 64 64 ARG H H 6.323 0.030 1 623 64 64 ARG HA H 4.657 0.030 1 624 64 64 ARG HB2 H 1.895 0.030 2 625 64 64 ARG HB3 H 1.637 0.030 2 626 64 64 ARG HG2 H 1.524 0.030 2 627 64 64 ARG HG3 H 1.483 0.030 2 628 64 64 ARG HD2 H 3.181 0.030 1 629 64 64 ARG HD3 H 3.181 0.030 1 630 64 64 ARG C C 174.551 0.300 1 631 64 64 ARG CA C 53.564 0.300 1 632 64 64 ARG CB C 33.530 0.300 1 633 64 64 ARG CG C 26.210 0.300 1 634 64 64 ARG CD C 43.315 0.300 1 635 64 64 ARG N N 115.289 0.300 1 636 65 65 VAL H H 8.356 0.030 1 637 65 65 VAL HA H 3.297 0.030 1 638 65 65 VAL HB H 1.920 0.030 1 639 65 65 VAL HG1 H 0.972 0.030 1 640 65 65 VAL HG2 H 0.952 0.030 1 641 65 65 VAL C C 177.023 0.300 1 642 65 65 VAL CA C 64.713 0.300 1 643 65 65 VAL CB C 31.834 0.300 1 644 65 65 VAL CG1 C 22.853 0.300 2 645 65 65 VAL CG2 C 21.325 0.300 2 646 65 65 VAL N N 119.249 0.300 1 647 66 66 GLY H H 8.972 0.030 1 648 66 66 GLY HA2 H 4.378 0.030 2 649 66 66 GLY HA3 H 3.229 0.030 2 650 66 66 GLY C C 174.479 0.300 1 651 66 66 GLY CA C 44.382 0.300 1 652 66 66 GLY N N 114.367 0.300 1 653 67 67 LEU H H 7.006 0.030 1 654 67 67 LEU HA H 4.458 0.030 1 655 67 67 LEU HB2 H 1.690 0.030 2 656 67 67 LEU HB3 H 1.462 0.030 2 657 67 67 LEU HG H 1.894 0.030 1 658 67 67 LEU HD1 H 0.899 0.030 1 659 67 67 LEU HD2 H 1.045 0.030 1 660 67 67 LEU C C 176.054 0.300 1 661 67 67 LEU CA C 55.323 0.300 1 662 67 67 LEU CB C 42.705 0.300 1 663 67 67 LEU CG C 26.381 0.300 1 664 67 67 LEU CD1 C 22.347 0.300 2 665 67 67 LEU CD2 C 27.434 0.300 2 666 67 67 LEU N N 116.764 0.300 1 667 68 68 ARG H H 8.623 0.030 1 668 68 68 ARG HA H 4.321 0.030 1 669 68 68 ARG HB2 H 1.937 0.030 2 670 68 68 ARG HB3 H 1.439 0.030 2 671 68 68 ARG HG2 H 0.956 0.030 2 672 68 68 ARG HG3 H 0.903 0.030 2 673 68 68 ARG HD2 H 2.996 0.030 2 674 68 68 ARG HD3 H 2.822 0.030 2 675 68 68 ARG HE H 7.457 0.030 1 676 68 68 ARG C C 175.036 0.300 1 677 68 68 ARG CA C 55.289 0.300 1 678 68 68 ARG CB C 32.057 0.300 1 679 68 68 ARG CG C 27.382 0.300 1 680 68 68 ARG CD C 43.644 0.300 1 681 68 68 ARG N N 122.480 0.300 1 682 68 68 ARG NE N 83.833 0.300 1 683 69 69 LEU H H 8.516 0.030 1 684 69 69 LEU HA H 4.603 0.030 1 685 69 69 LEU HB2 H 1.361 0.030 2 686 69 69 LEU HB3 H 1.102 0.030 2 687 69 69 LEU HG H 1.362 0.030 1 688 69 69 LEU HD1 H 0.615 0.030 1 689 69 69 LEU HD2 H 0.727 0.030 1 690 69 69 LEU C C 174.745 0.300 1 691 69 69 LEU CA C 53.714 0.300 1 692 69 69 LEU CB C 43.973 0.300 1 693 69 69 LEU CG C 26.969 0.300 1 694 69 69 LEU CD1 C 25.162 0.300 2 695 69 69 LEU CD2 C 24.863 0.300 2 696 69 69 LEU N N 126.633 0.300 1 697 70 70 LEU H H 8.914 0.030 1 698 70 70 LEU HA H 4.526 0.030 1 699 70 70 LEU HB2 H 1.541 0.030 2 700 70 70 LEU HB3 H 1.488 0.030 2 701 70 70 LEU HD1 H 0.697 0.030 1 702 70 70 LEU HD2 H 0.770 0.030 1 703 70 70 LEU C C 178.137 0.300 1 704 70 70 LEU CA C 56.167 0.300 1 705 70 70 LEU CB C 44.118 0.300 1 706 70 70 LEU CD1 C 26.125 0.300 2 707 70 70 LEU CD2 C 23.006 0.300 2 708 70 70 LEU N N 123.266 0.300 1 709 71 71 GLU H H 7.510 0.030 1 710 71 71 GLU HA H 5.112 0.030 1 711 71 71 GLU HB2 H 1.873 0.030 2 712 71 71 GLU HB3 H 1.569 0.030 2 713 71 71 GLU HG2 H 2.010 0.030 1 714 71 71 GLU HG3 H 2.010 0.030 1 715 71 71 GLU C C 175.315 0.300 1 716 71 71 GLU CA C 55.253 0.300 1 717 71 71 GLU CB C 35.420 0.300 1 718 71 71 GLU CG C 35.966 0.300 1 719 71 71 GLU N N 116.144 0.300 1 720 72 72 VAL H H 8.246 0.030 1 721 72 72 VAL HA H 4.543 0.030 1 722 72 72 VAL HB H 1.797 0.030 1 723 72 72 VAL HG1 H 0.841 0.030 1 724 72 72 VAL HG2 H 0.749 0.030 1 725 72 72 VAL C C 175.109 0.300 1 726 72 72 VAL CA C 61.070 0.300 1 727 72 72 VAL CB C 34.928 0.300 1 728 72 72 VAL CG1 C 22.016 0.300 2 729 72 72 VAL CG2 C 21.090 0.300 2 730 72 72 VAL N N 119.899 0.300 1 731 73 73 ASN H H 9.967 0.030 1 732 73 73 ASN HA H 4.384 0.030 1 733 73 73 ASN HB2 H 3.089 0.030 2 734 73 73 ASN HB3 H 2.774 0.030 2 735 73 73 ASN HD21 H 7.896 0.030 2 736 73 73 ASN HD22 H 6.995 0.030 2 737 73 73 ASN C C 174.527 0.300 1 738 73 73 ASN CA C 54.408 0.300 1 739 73 73 ASN CB C 36.572 0.300 1 740 73 73 ASN N N 129.673 0.300 1 741 73 73 ASN ND2 N 111.874 0.300 1 742 74 74 GLN H H 9.214 0.030 1 743 74 74 GLN HA H 3.828 0.030 1 744 74 74 GLN HB2 H 2.404 0.030 2 745 74 74 GLN HB3 H 2.266 0.030 2 746 74 74 GLN HG2 H 2.343 0.030 2 747 74 74 GLN HG3 H 2.241 0.030 2 748 74 74 GLN HE21 H 7.562 0.030 2 749 74 74 GLN HE22 H 6.699 0.030 2 750 74 74 GLN C C 174.600 0.300 1 751 74 74 GLN CA C 57.856 0.300 1 752 74 74 GLN CB C 26.276 0.300 1 753 74 74 GLN CG C 35.140 0.300 1 754 74 74 GLN N N 107.491 0.300 1 755 74 74 GLN NE2 N 111.922 0.300 1 756 75 75 GLN H H 8.076 0.030 1 757 75 75 GLN HA H 4.493 0.030 1 758 75 75 GLN HB2 H 2.167 0.030 2 759 75 75 GLN HB3 H 2.120 0.030 2 760 75 75 GLN HG2 H 2.332 0.030 2 761 75 75 GLN HG3 H 2.279 0.030 2 762 75 75 GLN HE21 H 7.398 0.030 2 763 75 75 GLN HE22 H 6.982 0.030 2 764 75 75 GLN C C 175.157 0.300 1 765 75 75 GLN CA C 54.162 0.300 1 766 75 75 GLN CB C 29.611 0.300 1 767 75 75 GLN CG C 33.777 0.300 1 768 75 75 GLN N N 120.130 0.300 1 769 75 75 GLN NE2 N 111.782 0.300 1 770 76 76 SER H H 8.681 0.030 1 771 76 76 SER HA H 4.432 0.030 1 772 76 76 SER HB2 H 4.059 0.030 2 773 76 76 SER HB3 H 3.798 0.030 2 774 76 76 SER C C 176.175 0.300 1 775 76 76 SER CA C 58.726 0.300 1 776 76 76 SER CB C 63.604 0.300 1 777 76 76 SER N N 118.115 0.300 1 778 77 77 LEU H H 7.997 0.030 1 779 77 77 LEU HA H 4.419 0.030 1 780 77 77 LEU HB2 H 1.774 0.030 2 781 77 77 LEU HB3 H 1.439 0.030 2 782 77 77 LEU HG H 1.459 0.030 1 783 77 77 LEU HD1 H 0.689 0.030 1 784 77 77 LEU HD2 H 0.699 0.030 1 785 77 77 LEU C C 177.338 0.300 1 786 77 77 LEU CA C 54.690 0.300 1 787 77 77 LEU CB C 40.848 0.300 1 788 77 77 LEU CG C 28.351 0.300 1 789 77 77 LEU CD1 C 26.174 0.300 2 790 77 77 LEU CD2 C 24.564 0.300 2 791 77 77 LEU N N 124.962 0.300 1 792 78 78 LEU H H 8.063 0.030 1 793 78 78 LEU HA H 4.131 0.030 1 794 78 78 LEU HB2 H 1.590 0.030 1 795 78 78 LEU HB3 H 1.590 0.030 1 796 78 78 LEU HG H 1.620 0.030 1 797 78 78 LEU HD1 H 0.927 0.030 1 798 78 78 LEU HD2 H 0.884 0.030 1 799 78 78 LEU C C 178.258 0.300 1 800 78 78 LEU CA C 57.208 0.300 1 801 78 78 LEU CB C 41.024 0.300 1 802 78 78 LEU CD1 C 24.484 0.300 2 803 78 78 LEU CD2 C 24.433 0.300 2 804 78 78 LEU N N 123.169 0.300 1 805 79 79 GLY H H 8.779 0.030 1 806 79 79 GLY HA2 H 4.160 0.030 2 807 79 79 GLY HA3 H 3.722 0.030 2 808 79 79 GLY C C 174.140 0.300 1 809 79 79 GLY CA C 45.507 0.300 1 810 79 79 GLY N N 113.913 0.300 1 811 80 80 LEU H H 7.700 0.030 1 812 80 80 LEU HA H 4.569 0.030 1 813 80 80 LEU HB2 H 1.723 0.030 1 814 80 80 LEU HB3 H 1.723 0.030 1 815 80 80 LEU HG H 1.615 0.030 1 816 80 80 LEU HD1 H 0.797 0.030 1 817 80 80 LEU HD2 H 0.772 0.030 1 818 80 80 LEU C C 179.228 0.300 1 819 80 80 LEU CA C 55.315 0.300 1 820 80 80 LEU CB C 41.588 0.300 1 821 80 80 LEU CG C 28.021 0.300 1 822 80 80 LEU CD1 C 25.574 0.300 2 823 80 80 LEU CD2 C 22.914 0.300 2 824 80 80 LEU N N 120.267 0.300 1 825 81 81 THR H H 8.960 0.030 1 826 81 81 THR HA H 4.711 0.030 1 827 81 81 THR HB H 4.748 0.030 1 828 81 81 THR HG2 H 1.320 0.030 1 829 81 81 THR C C 174.939 0.300 1 830 81 81 THR CA C 61.022 0.300 1 831 81 81 THR CB C 71.764 0.300 1 832 81 81 THR CG2 C 21.690 0.300 1 833 81 81 THR N N 112.483 0.300 1 834 82 82 HIS H H 9.483 0.030 1 835 82 82 HIS HA H 3.954 0.030 1 836 82 82 HIS HB2 H 3.676 0.030 2 837 82 82 HIS HB3 H 3.088 0.030 2 838 82 82 HIS HD2 H 6.936 0.030 1 839 82 82 HIS HE1 H 8.150 0.030 1 840 82 82 HIS C C 177.144 0.300 1 841 82 82 HIS CA C 61.761 0.300 1 842 82 82 HIS CB C 29.753 0.300 1 843 82 82 HIS CD2 C 119.166 0.300 1 844 82 82 HIS CE1 C 137.600 0.300 1 845 82 82 HIS N N 120.596 0.300 1 846 83 83 GLY H H 8.888 0.030 1 847 83 83 GLY HA2 H 3.946 0.030 2 848 83 83 GLY HA3 H 3.742 0.030 2 849 83 83 GLY C C 177.507 0.300 1 850 83 83 GLY CA C 47.126 0.300 1 851 83 83 GLY N N 103.952 0.300 1 852 84 84 GLU H H 7.773 0.030 1 853 84 84 GLU HA H 3.988 0.030 1 854 84 84 GLU HB2 H 2.319 0.030 2 855 84 84 GLU HB3 H 1.935 0.030 2 856 84 84 GLU HG2 H 2.304 0.030 1 857 84 84 GLU HG3 H 2.304 0.030 1 858 84 84 GLU C C 179.494 0.300 1 859 84 84 GLU CA C 58.912 0.300 1 860 84 84 GLU CB C 30.679 0.300 1 861 84 84 GLU CG C 37.641 0.300 1 862 84 84 GLU N N 121.847 0.300 1 863 85 85 ALA H H 8.323 0.030 1 864 85 85 ALA HA H 3.899 0.030 1 865 85 85 ALA HB H 1.291 0.030 1 866 85 85 ALA C C 178.840 0.300 1 867 85 85 ALA CA C 55.323 0.300 1 868 85 85 ALA CB C 18.695 0.300 1 869 85 85 ALA N N 123.678 0.300 1 870 86 86 VAL H H 8.462 0.030 1 871 86 86 VAL HA H 3.392 0.030 1 872 86 86 VAL HB H 2.044 0.030 1 873 86 86 VAL HG1 H 0.783 0.030 1 874 86 86 VAL HG2 H 0.905 0.030 1 875 86 86 VAL C C 178.840 0.300 1 876 86 86 VAL CA C 67.026 0.300 1 877 86 86 VAL CB C 31.693 0.300 1 878 86 86 VAL CG1 C 23.220 0.300 2 879 86 86 VAL CG2 C 21.279 0.300 2 880 86 86 VAL N N 117.994 0.300 1 881 87 87 GLN H H 7.593 0.030 1 882 87 87 GLN HA H 3.958 0.030 1 883 87 87 GLN HB2 H 2.141 0.030 1 884 87 87 GLN HB3 H 2.141 0.030 1 885 87 87 GLN HG2 H 2.451 0.030 1 886 87 87 GLN HG3 H 2.451 0.030 1 887 87 87 GLN HE21 H 7.478 0.030 2 888 87 87 GLN HE22 H 6.881 0.030 2 889 87 87 GLN C C 178.767 0.300 1 890 87 87 GLN CA C 58.736 0.300 1 891 87 87 GLN CB C 27.982 0.300 1 892 87 87 GLN CG C 33.530 0.300 1 893 87 87 GLN N N 118.055 0.300 1 894 87 87 GLN NE2 N 112.375 0.300 1 895 88 88 LEU H H 7.637 0.030 1 896 88 88 LEU HA H 4.093 0.030 1 897 88 88 LEU HB2 H 1.782 0.030 2 898 88 88 LEU HB3 H 1.518 0.030 2 899 88 88 LEU HG H 1.613 0.030 1 900 88 88 LEU HD1 H 0.749 0.030 1 901 88 88 LEU HD2 H 0.767 0.030 1 902 88 88 LEU C C 180.148 0.300 1 903 88 88 LEU CA C 57.909 0.300 1 904 88 88 LEU CB C 41.739 0.300 1 905 88 88 LEU CG C 27.035 0.300 1 906 88 88 LEU CD1 C 25.041 0.300 2 907 88 88 LEU CD2 C 24.044 0.300 2 908 88 88 LEU N N 120.452 0.300 1 909 89 89 LEU H H 7.804 0.030 1 910 89 89 LEU HA H 3.964 0.030 1 911 89 89 LEU HB2 H 1.933 0.030 2 912 89 89 LEU HB3 H 1.537 0.030 2 913 89 89 LEU HG H 1.701 0.030 1 914 89 89 LEU HD1 H 0.718 0.030 1 915 89 89 LEU HD2 H 0.694 0.030 1 916 89 89 LEU C C 178.016 0.300 1 917 89 89 LEU CA C 57.487 0.300 1 918 89 89 LEU CB C 41.600 0.300 1 919 89 89 LEU CG C 27.117 0.300 1 920 89 89 LEU CD1 C 25.594 0.300 2 921 89 89 LEU CD2 C 23.530 0.300 2 922 89 89 LEU N N 118.916 0.300 1 923 90 90 ARG H H 7.894 0.030 1 924 90 90 ARG HA H 4.304 0.030 1 925 90 90 ARG HB2 H 2.007 0.030 2 926 90 90 ARG HB3 H 1.898 0.030 2 927 90 90 ARG HG2 H 1.844 0.030 2 928 90 90 ARG HG3 H 1.737 0.030 2 929 90 90 ARG HD2 H 3.176 0.030 1 930 90 90 ARG HD3 H 3.176 0.030 1 931 90 90 ARG C C 177.047 0.300 1 932 90 90 ARG CA C 57.504 0.300 1 933 90 90 ARG CB C 30.488 0.300 1 934 90 90 ARG CG C 27.692 0.300 1 935 90 90 ARG CD C 43.808 0.300 1 936 90 90 ARG N N 117.317 0.300 1 937 91 91 SER H H 7.595 0.030 1 938 91 91 SER HA H 4.515 0.030 1 939 91 91 SER HB2 H 3.981 0.030 1 940 91 91 SER HB3 H 3.981 0.030 1 941 91 91 SER C C 174.406 0.300 1 942 91 91 SER CA C 59.052 0.300 1 943 91 91 SER CB C 64.284 0.300 1 944 91 91 SER N N 114.098 0.300 1 945 92 92 VAL H H 7.354 0.030 1 946 92 92 VAL HA H 4.032 0.030 1 947 92 92 VAL HB H 2.270 0.030 1 948 92 92 VAL HG1 H 1.017 0.030 1 949 92 92 VAL HG2 H 1.040 0.030 1 950 92 92 VAL C C 176.223 0.300 1 951 92 92 VAL CA C 62.781 0.300 1 952 92 92 VAL CB C 32.432 0.300 1 953 92 92 VAL CG1 C 21.524 0.300 2 954 92 92 VAL CG2 C 20.199 0.300 2 955 92 92 VAL N N 118.792 0.300 1 956 93 93 GLY H H 8.663 0.030 1 957 93 93 GLY HA2 H 4.183 0.030 2 958 93 93 GLY HA3 H 3.962 0.030 2 959 93 93 GLY C C 173.582 0.300 1 960 93 93 GLY CA C 44.869 0.300 1 961 93 93 GLY N N 113.445 0.300 1 962 94 94 ASP H H 8.372 0.030 1 963 94 94 ASP HA H 4.591 0.030 1 964 94 94 ASP HB2 H 2.901 0.030 2 965 94 94 ASP HB3 H 2.724 0.030 2 966 94 94 ASP C C 175.642 0.300 1 967 94 94 ASP CA C 55.765 0.300 1 968 94 94 ASP CB C 41.125 0.300 1 969 94 94 ASP N N 120.267 0.300 1 970 95 95 THR H H 7.603 0.030 1 971 95 95 THR HA H 4.940 0.030 1 972 95 95 THR HB H 3.896 0.030 1 973 95 95 THR HG2 H 1.040 0.030 1 974 95 95 THR C C 172.904 0.300 1 975 95 95 THR CA C 61.093 0.300 1 976 95 95 THR CB C 71.517 0.300 1 977 95 95 THR CG2 C 21.984 0.300 1 978 95 95 THR N N 111.344 0.300 1 979 96 96 LEU H H 9.028 0.030 1 980 96 96 LEU HA H 5.005 0.030 1 981 96 96 LEU HB2 H 1.760 0.030 2 982 96 96 LEU HB3 H 1.423 0.030 2 983 96 96 LEU HG H 1.566 0.030 1 984 96 96 LEU HD1 H 0.783 0.030 1 985 96 96 LEU HD2 H 0.861 0.030 1 986 96 96 LEU C C 174.455 0.300 1 987 96 96 LEU CA C 54.092 0.300 1 988 96 96 LEU CB C 44.476 0.300 1 989 96 96 LEU CD1 C 26.788 0.300 2 990 96 96 LEU CD2 C 25.879 0.300 2 991 96 96 LEU N N 126.537 0.300 1 992 97 97 THR H H 8.816 0.030 1 993 97 97 THR HA H 5.488 0.030 1 994 97 97 THR HB H 4.020 0.030 1 995 97 97 THR HG2 H 1.111 0.030 1 996 97 97 THR C C 174.673 0.300 1 997 97 97 THR CA C 61.126 0.300 1 998 97 97 THR CB C 70.075 0.300 1 999 97 97 THR CG2 C 21.659 0.300 1 1000 97 97 THR N N 120.821 0.300 1 1001 98 98 VAL H H 9.189 0.030 1 1002 98 98 VAL HA H 5.253 0.030 1 1003 98 98 VAL HB H 1.993 0.030 1 1004 98 98 VAL HG1 H 0.891 0.030 1 1005 98 98 VAL HG2 H 0.883 0.030 1 1006 98 98 VAL C C 172.637 0.300 1 1007 98 98 VAL CA C 58.243 0.300 1 1008 98 98 VAL CB C 34.986 0.300 1 1009 98 98 VAL CG1 C 22.306 0.300 2 1010 98 98 VAL CG2 C 20.128 0.300 2 1011 98 98 VAL N N 119.530 0.300 1 1012 99 99 LEU H H 8.175 0.030 1 1013 99 99 LEU HA H 5.261 0.030 1 1014 99 99 LEU HB2 H 1.718 0.030 2 1015 99 99 LEU HB3 H 1.565 0.030 2 1016 99 99 LEU HG H 1.345 0.030 1 1017 99 99 LEU HD1 H 0.799 0.030 1 1018 99 99 LEU HD2 H 0.847 0.030 1 1019 99 99 LEU C C 176.054 0.300 1 1020 99 99 LEU CA C 53.857 0.300 1 1021 99 99 LEU CB C 44.953 0.300 1 1022 99 99 LEU CG C 27.282 0.300 1 1023 99 99 LEU CD1 C 25.733 0.300 2 1024 99 99 LEU CD2 C 23.287 0.300 2 1025 99 99 LEU N N 125.911 0.300 1 1026 100 100 VAL H H 9.010 0.030 1 1027 100 100 VAL HA H 5.681 0.030 1 1028 100 100 VAL HB H 2.245 0.030 1 1029 100 100 VAL HG1 H 0.845 0.030 1 1030 100 100 VAL HG2 H 0.807 0.030 1 1031 100 100 VAL C C 174.140 0.300 1 1032 100 100 VAL CA C 57.891 0.300 1 1033 100 100 VAL CB C 36.085 0.300 1 1034 100 100 VAL CG1 C 22.144 0.300 2 1035 100 100 VAL CG2 C 18.504 0.300 2 1036 100 100 VAL N N 119.185 0.300 1 1037 101 101 CYS H H 8.663 0.030 1 1038 101 101 CYS HA H 4.994 0.030 1 1039 101 101 CYS HB2 H 3.261 0.030 2 1040 101 101 CYS HB3 H 2.586 0.030 2 1041 101 101 CYS C C 172.444 0.300 1 1042 101 101 CYS CA C 56.484 0.300 1 1043 101 101 CYS CB C 30.795 0.300 1 1044 101 101 CYS N N 113.591 0.300 1 1045 102 102 ASP H H 8.563 0.030 1 1046 102 102 ASP HA H 4.616 0.030 1 1047 102 102 ASP HB2 H 2.657 0.030 2 1048 102 102 ASP HB3 H 2.502 0.030 2 1049 102 102 ASP C C 176.659 0.300 1 1050 102 102 ASP CA C 55.618 0.300 1 1051 102 102 ASP CB C 41.151 0.300 1 1052 102 102 ASP N N 121.282 0.300 1 1053 103 103 GLY H H 8.531 0.030 1 1054 103 103 GLY HA2 H 4.299 0.030 2 1055 103 103 GLY HA3 H 4.163 0.030 2 1056 103 103 GLY C C 173.437 0.300 1 1057 103 103 GLY CA C 45.648 0.300 1 1058 103 103 GLY N N 109.757 0.300 1 1059 104 104 PHE H H 8.327 0.030 1 1060 104 104 PHE HA H 4.748 0.030 1 1061 104 104 PHE HB2 H 3.044 0.030 1 1062 104 104 PHE HB3 H 3.044 0.030 1 1063 104 104 PHE HD1 H 7.090 0.030 1 1064 104 104 PHE HD2 H 7.090 0.030 1 1065 104 104 PHE HE1 H 7.183 0.030 1 1066 104 104 PHE HE2 H 7.183 0.030 1 1067 104 104 PHE HZ H 7.401 0.030 1 1068 104 104 PHE C C 175.351 0.300 1 1069 104 104 PHE CA C 57.188 0.300 1 1070 104 104 PHE CB C 40.100 0.300 1 1071 104 104 PHE CD1 C 132.178 0.300 1 1072 104 104 PHE CD2 C 132.178 0.300 1 1073 104 104 PHE CE1 C 131.413 0.300 1 1074 104 104 PHE CE2 C 131.413 0.300 1 1075 104 104 PHE CZ C 129.623 0.300 1 1076 104 104 PHE N N 121.282 0.300 1 1077 105 105 GLU H H 8.549 0.030 1 1078 105 105 GLU HA H 4.350 0.030 1 1079 105 105 GLU HB2 H 2.038 0.030 2 1080 105 105 GLU HB3 H 1.892 0.030 2 1081 105 105 GLU HG2 H 2.187 0.030 1 1082 105 105 GLU HG3 H 2.187 0.030 1 1083 105 105 GLU C C 176.223 0.300 1 1084 105 105 GLU CA C 56.428 0.300 1 1085 105 105 GLU CB C 30.488 0.300 1 1086 105 105 GLU CG C 36.161 0.300 1 1087 105 105 GLU N N 121.927 0.300 1 1088 106 106 SER H H 8.402 0.030 1 1089 106 106 SER HA H 4.473 0.030 1 1090 106 106 SER HB2 H 3.847 0.030 1 1091 106 106 SER HB3 H 3.847 0.030 1 1092 106 106 SER C C 174.576 0.300 1 1093 106 106 SER CA C 58.384 0.300 1 1094 106 106 SER CB C 64.067 0.300 1 1095 106 106 SER N N 117.317 0.300 1 1096 107 107 GLY H H 8.262 0.030 1 1097 107 107 GLY HA2 H 4.164 0.030 2 1098 107 107 GLY HA3 H 4.083 0.030 2 1099 107 107 GLY C C 171.789 0.300 1 1100 107 107 GLY CA C 44.698 0.300 1 1101 107 107 GLY N N 110.779 0.300 1 1102 108 108 PRO HD2 H 3.640 0.030 1 1103 108 108 PRO HD3 H 3.640 0.030 1 stop_ save_