data_10088 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the second PDZ domain of human scribble (KIAA0147 protein) ; _BMRB_accession_number 10088 _BMRB_flat_file_name bmr10088.str _Entry_type original _Submission_date 2007-01-24 _Accession_date 2007-01-25 _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 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" 493 "13C chemical shifts" 392 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-08-14 original author . stop_ _Original_release_date 2008-08-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the second 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 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 '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 105 _Mol_residue_sequence ; GSSGSSGRHVACLARSERGL GFSIAGGKGSTPYRAGDAGI FVSRIAEGGAAHRAGTLQVG DRVLSINGVDVTEARHDHAV SLLTAASPTIALLLEREAGS GPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 ARG 9 HIS 10 VAL 11 ALA 12 CYS 13 LEU 14 ALA 15 ARG 16 SER 17 GLU 18 ARG 19 GLY 20 LEU 21 GLY 22 PHE 23 SER 24 ILE 25 ALA 26 GLY 27 GLY 28 LYS 29 GLY 30 SER 31 THR 32 PRO 33 TYR 34 ARG 35 ALA 36 GLY 37 ASP 38 ALA 39 GLY 40 ILE 41 PHE 42 VAL 43 SER 44 ARG 45 ILE 46 ALA 47 GLU 48 GLY 49 GLY 50 ALA 51 ALA 52 HIS 53 ARG 54 ALA 55 GLY 56 THR 57 LEU 58 GLN 59 VAL 60 GLY 61 ASP 62 ARG 63 VAL 64 LEU 65 SER 66 ILE 67 ASN 68 GLY 69 VAL 70 ASP 71 VAL 72 THR 73 GLU 74 ALA 75 ARG 76 HIS 77 ASP 78 HIS 79 ALA 80 VAL 81 SER 82 LEU 83 LEU 84 THR 85 ALA 86 ALA 87 SER 88 PRO 89 THR 90 ILE 91 ALA 92 LEU 93 LEU 94 LEU 95 GLU 96 ARG 97 GLU 98 ALA 99 GLY 100 SER 101 GLY 102 PRO 103 SER 104 SER 105 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 1WHA "Solution Structure Of The Second Pdz Domain Of Human Scribble (Kiaa0147 Protein)" 100.00 105 100.00 100.00 3.43e-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 P021030-56 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 1.1 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 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 0.8994 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 5 5 SER HA H 4.572 0.030 1 2 5 5 SER HB2 H 3.908 0.030 2 3 5 5 SER C C 174.648 0.300 1 4 5 5 SER CA C 58.382 0.300 1 5 5 5 SER CB C 64.089 0.300 1 6 6 6 SER H H 8.372 0.030 1 7 6 6 SER HA H 4.658 0.030 1 8 6 6 SER HB2 H 3.910 0.030 2 9 6 6 SER C C 174.415 0.300 1 10 6 6 SER CA C 58.447 0.300 1 11 6 6 SER CB C 64.376 0.300 1 12 6 6 SER N N 117.724 0.300 1 13 7 7 GLY H H 8.565 0.030 1 14 7 7 GLY HA2 H 4.264 0.030 2 15 7 7 GLY HA3 H 4.065 0.030 2 16 7 7 GLY C C 173.595 0.300 1 17 7 7 GLY CA C 45.264 0.300 1 18 7 7 GLY N N 109.895 0.300 1 19 8 8 ARG H H 8.209 0.030 1 20 8 8 ARG HA H 5.503 0.030 1 21 8 8 ARG HB2 H 1.722 0.030 2 22 8 8 ARG HB3 H 1.672 0.030 2 23 8 8 ARG HG2 H 1.738 0.030 2 24 8 8 ARG HG3 H 1.479 0.030 2 25 8 8 ARG HD2 H 3.075 0.030 2 26 8 8 ARG HD3 H 2.977 0.030 2 27 8 8 ARG HE H 7.434 0.030 1 28 8 8 ARG C C 176.398 0.300 1 29 8 8 ARG CA C 55.159 0.300 1 30 8 8 ARG CB C 32.482 0.300 1 31 8 8 ARG CG C 28.038 0.300 1 32 8 8 ARG CD C 43.810 0.300 1 33 8 8 ARG N N 121.002 0.300 1 34 8 8 ARG NE N 85.090 0.300 1 35 9 9 HIS H H 8.943 0.030 1 36 9 9 HIS HA H 4.839 0.030 1 37 9 9 HIS HB2 H 3.246 0.030 2 38 9 9 HIS HB3 H 2.879 0.030 2 39 9 9 HIS HD2 H 6.819 0.030 1 40 9 9 HIS C C 172.270 0.300 1 41 9 9 HIS CA C 55.115 0.300 1 42 9 9 HIS CB C 32.777 0.300 1 43 9 9 HIS CD2 C 119.623 0.300 1 44 9 9 HIS N N 119.181 0.300 1 45 10 10 VAL H H 8.583 0.030 1 46 10 10 VAL HA H 4.999 0.030 1 47 10 10 VAL HB H 1.936 0.030 1 48 10 10 VAL HG1 H 0.910 0.030 1 49 10 10 VAL HG2 H 0.826 0.030 1 50 10 10 VAL C C 175.973 0.300 1 51 10 10 VAL CA C 60.811 0.300 1 52 10 10 VAL CB C 33.752 0.300 1 53 10 10 VAL CG1 C 21.590 0.300 2 54 10 10 VAL CG2 C 21.307 0.300 2 55 10 10 VAL N N 120.820 0.300 1 56 11 11 ALA H H 8.902 0.030 1 57 11 11 ALA HA H 4.735 0.030 1 58 11 11 ALA HB H 1.166 0.030 1 59 11 11 ALA C C 175.356 0.300 1 60 11 11 ALA CA C 50.696 0.300 1 61 11 11 ALA CB C 22.285 0.300 1 62 11 11 ALA N N 129.460 0.300 1 63 12 12 CYS H H 8.606 0.030 1 64 12 12 CYS HA H 5.325 0.030 1 65 12 12 CYS HB2 H 2.779 0.030 1 66 12 12 CYS HB3 H 2.779 0.030 1 67 12 12 CYS C C 174.000 0.300 1 68 12 12 CYS CA C 57.640 0.300 1 69 12 12 CYS CB C 28.139 0.300 1 70 12 12 CYS N N 122.276 0.300 1 71 13 13 LEU H H 8.996 0.030 1 72 13 13 LEU HA H 4.761 0.030 1 73 13 13 LEU HB2 H 1.666 0.030 2 74 13 13 LEU HB3 H 1.490 0.030 2 75 13 13 LEU HG H 1.505 0.030 1 76 13 13 LEU HD1 H 0.855 0.030 1 77 13 13 LEU HD2 H 0.792 0.030 1 78 13 13 LEU C C 174.880 0.300 1 79 13 13 LEU CA C 53.398 0.300 1 80 13 13 LEU CB C 45.130 0.300 1 81 13 13 LEU CG C 27.319 0.300 1 82 13 13 LEU CD1 C 26.680 0.300 2 83 13 13 LEU CD2 C 24.499 0.300 2 84 13 13 LEU N N 126.976 0.300 1 85 14 14 ALA H H 8.503 0.030 1 86 14 14 ALA HA H 4.735 0.030 1 87 14 14 ALA HB H 1.407 0.030 1 88 14 14 ALA C C 176.965 0.300 1 89 14 14 ALA CA C 51.034 0.300 1 90 14 14 ALA CB C 19.718 0.300 1 91 14 14 ALA N N 124.826 0.300 1 92 15 15 ARG H H 8.084 0.030 1 93 15 15 ARG HA H 4.077 0.030 1 94 15 15 ARG HB2 H 1.827 0.030 2 95 15 15 ARG HB3 H 1.742 0.030 2 96 15 15 ARG HG2 H 1.596 0.030 1 97 15 15 ARG HG3 H 1.596 0.030 1 98 15 15 ARG HD2 H 3.236 0.030 1 99 15 15 ARG HD3 H 3.236 0.030 1 100 15 15 ARG HE H 7.227 0.030 1 101 15 15 ARG C C 175.882 0.300 1 102 15 15 ARG CA C 57.009 0.300 1 103 15 15 ARG CB C 30.606 0.300 1 104 15 15 ARG CG C 27.494 0.300 1 105 15 15 ARG CD C 43.299 0.300 1 106 15 15 ARG N N 122.032 0.300 1 107 15 15 ARG NE N 107.687 0.300 1 108 16 16 SER H H 8.139 0.030 1 109 16 16 SER HA H 4.811 0.030 1 110 16 16 SER HB2 H 4.140 0.030 2 111 16 16 SER HB3 H 3.904 0.030 2 112 16 16 SER C C 175.680 0.300 1 113 16 16 SER CA C 57.104 0.300 1 114 16 16 SER CB C 65.535 0.300 1 115 16 16 SER N N 119.363 0.300 1 116 17 17 GLU H H 9.318 0.030 1 117 17 17 GLU HA H 4.238 0.030 1 118 17 17 GLU HB2 H 2.165 0.030 2 119 17 17 GLU HB3 H 2.116 0.030 2 120 17 17 GLU HG2 H 2.400 0.030 2 121 17 17 GLU HG3 H 2.344 0.030 2 122 17 17 GLU C C 177.258 0.300 1 123 17 17 GLU CA C 58.899 0.300 1 124 17 17 GLU CB C 29.193 0.300 1 125 17 17 GLU CG C 36.183 0.300 1 126 17 17 GLU N N 123.967 0.300 1 127 18 18 ARG H H 8.182 0.030 1 128 18 18 ARG HA H 4.390 0.030 1 129 18 18 ARG HB2 H 2.072 0.030 2 130 18 18 ARG HB3 H 1.738 0.030 2 131 18 18 ARG HG2 H 1.718 0.030 2 132 18 18 ARG HG3 H 1.652 0.030 2 133 18 18 ARG HD2 H 3.238 0.030 1 134 18 18 ARG HD3 H 3.238 0.030 1 135 18 18 ARG C C 176.641 0.300 1 136 18 18 ARG CA C 56.099 0.300 1 137 18 18 ARG CB C 30.356 0.300 1 138 18 18 ARG CG C 27.470 0.300 1 139 18 18 ARG CD C 43.231 0.300 1 140 18 18 ARG N N 117.057 0.300 1 141 19 19 GLY H H 7.699 0.030 1 142 19 19 GLY HA2 H 4.448 0.030 2 143 19 19 GLY HA3 H 3.907 0.030 2 144 19 19 GLY C C 174.729 0.300 1 145 19 19 GLY CA C 44.456 0.300 1 146 19 19 GLY N N 107.346 0.300 1 147 20 20 LEU H H 8.844 0.030 1 148 20 20 LEU HA H 4.315 0.030 1 149 20 20 LEU HB2 H 1.673 0.030 1 150 20 20 LEU HB3 H 1.673 0.030 1 151 20 20 LEU HG H 1.772 0.030 1 152 20 20 LEU HD1 H 0.967 0.030 1 153 20 20 LEU HD2 H 0.840 0.030 1 154 20 20 LEU C C 178.452 0.300 1 155 20 20 LEU CA C 56.539 0.300 1 156 20 20 LEU CB C 43.339 0.300 1 157 20 20 LEU CG C 27.085 0.300 1 158 20 20 LEU CD1 C 26.632 0.300 2 159 20 20 LEU CD2 C 23.135 0.300 2 160 20 20 LEU N N 120.771 0.300 1 161 21 21 GLY H H 8.695 0.030 1 162 21 21 GLY HA2 H 4.253 0.030 2 163 21 21 GLY HA3 H 3.987 0.030 2 164 21 21 GLY C C 175.497 0.300 1 165 21 21 GLY CA C 46.601 0.300 1 166 21 21 GLY N N 104.164 0.300 1 167 22 22 PHE H H 7.428 0.030 1 168 22 22 PHE HA H 5.356 0.030 1 169 22 22 PHE HB2 H 3.411 0.030 2 170 22 22 PHE HB3 H 2.963 0.030 2 171 22 22 PHE HD1 H 6.973 0.030 1 172 22 22 PHE HD2 H 6.973 0.030 1 173 22 22 PHE HE1 H 6.942 0.030 1 174 22 22 PHE HE2 H 6.942 0.030 1 175 22 22 PHE HZ H 6.978 0.030 1 176 22 22 PHE C C 172.522 0.300 1 177 22 22 PHE CA C 56.291 0.300 1 178 22 22 PHE CB C 40.880 0.300 1 179 22 22 PHE CD1 C 132.478 0.300 1 180 22 22 PHE CD2 C 132.478 0.300 1 181 22 22 PHE CE1 C 130.278 0.300 1 182 22 22 PHE CE2 C 130.278 0.300 1 183 22 22 PHE CZ C 129.065 0.300 1 184 22 22 PHE N N 115.506 0.300 1 185 23 23 SER H H 8.661 0.030 1 186 23 23 SER HA H 4.859 0.030 1 187 23 23 SER HB2 H 3.946 0.030 2 188 23 23 SER HB3 H 3.566 0.030 2 189 23 23 SER C C 173.180 0.300 1 190 23 23 SER CA C 56.598 0.300 1 191 23 23 SER CB C 65.813 0.300 1 192 23 23 SER N N 115.633 0.300 1 193 24 24 ILE H H 8.498 0.030 1 194 24 24 ILE HA H 5.606 0.030 1 195 24 24 ILE HB H 1.738 0.030 1 196 24 24 ILE HG12 H 1.308 0.030 2 197 24 24 ILE HG13 H 0.863 0.030 2 198 24 24 ILE HG2 H 0.817 0.030 1 199 24 24 ILE HD1 H 0.438 0.030 1 200 24 24 ILE C C 175.245 0.300 1 201 24 24 ILE CA C 58.518 0.300 1 202 24 24 ILE CB C 42.376 0.300 1 203 24 24 ILE CG1 C 24.957 0.300 1 204 24 24 ILE CG2 C 18.822 0.300 1 205 24 24 ILE CD1 C 14.441 0.300 1 206 24 24 ILE N N 114.036 0.300 1 207 25 25 ALA H H 9.244 0.030 1 208 25 25 ALA HA H 4.924 0.030 1 209 25 25 ALA HB H 1.579 0.030 1 210 25 25 ALA C C 175.963 0.300 1 211 25 25 ALA CA C 50.784 0.300 1 212 25 25 ALA CB C 24.189 0.300 1 213 25 25 ALA N N 122.969 0.300 1 214 26 26 GLY H H 8.938 0.030 1 215 26 26 GLY HA2 H 5.450 0.030 2 216 26 26 GLY HA3 H 4.025 0.030 2 217 26 26 GLY C C 174.951 0.300 1 218 26 26 GLY CA C 44.074 0.300 1 219 26 26 GLY N N 107.314 0.300 1 220 27 27 GLY H H 6.995 0.030 1 221 27 27 GLY HA2 H 4.339 0.030 2 222 27 27 GLY HA3 H 4.063 0.030 2 223 27 27 GLY C C 174.648 0.300 1 224 27 27 GLY CA C 44.047 0.300 1 225 27 27 GLY N N 106.743 0.300 1 226 28 28 LYS H H 8.221 0.030 1 227 28 28 LYS HA H 4.286 0.030 1 228 28 28 LYS HB2 H 1.811 0.030 2 229 28 28 LYS HB3 H 1.622 0.030 2 230 28 28 LYS HG2 H 1.511 0.030 2 231 28 28 LYS HG3 H 1.442 0.030 2 232 28 28 LYS HD2 H 1.715 0.030 2 233 28 28 LYS HD3 H 1.670 0.030 2 234 28 28 LYS HE2 H 3.030 0.030 1 235 28 28 LYS HE3 H 3.030 0.030 1 236 28 28 LYS C C 178.999 0.300 1 237 28 28 LYS CA C 58.283 0.300 1 238 28 28 LYS CB C 32.660 0.300 1 239 28 28 LYS CG C 25.168 0.300 1 240 28 28 LYS CD C 29.426 0.300 1 241 28 28 LYS CE C 42.189 0.300 1 242 28 28 LYS N N 120.092 0.300 1 243 29 29 GLY H H 9.354 0.030 1 244 29 29 GLY HA2 H 4.193 0.030 2 245 29 29 GLY HA3 H 3.891 0.030 2 246 29 29 GLY C C 173.565 0.300 1 247 29 29 GLY CA C 45.793 0.300 1 248 29 29 GLY N N 113.234 0.300 1 249 30 30 SER H H 7.556 0.030 1 250 30 30 SER HA H 4.739 0.030 1 251 30 30 SER HB2 H 3.416 0.030 2 252 30 30 SER HB3 H 3.382 0.030 2 253 30 30 SER C C 173.970 0.300 1 254 30 30 SER CA C 56.289 0.300 1 255 30 30 SER CB C 65.086 0.300 1 256 30 30 SER N N 113.234 0.300 1 257 31 31 THR H H 8.188 0.030 1 258 31 31 THR HA H 4.424 0.030 1 259 31 31 THR HB H 4.031 0.030 1 260 31 31 THR HG2 H 1.345 0.030 1 261 31 31 THR C C 172.846 0.300 1 262 31 31 THR CA C 61.385 0.300 1 263 31 31 THR CB C 69.742 0.300 1 264 31 31 THR CG2 C 21.579 0.300 1 265 31 31 THR N N 120.953 0.300 1 266 32 32 PRO HA H 4.822 0.030 1 267 32 32 PRO HB2 H 2.567 0.030 2 268 32 32 PRO HB3 H 1.941 0.030 2 269 32 32 PRO HG2 H 2.100 0.030 2 270 32 32 PRO HG3 H 2.017 0.030 2 271 32 32 PRO HD2 H 4.016 0.030 2 272 32 32 PRO HD3 H 3.747 0.030 2 273 32 32 PRO C C 177.967 0.300 1 274 32 32 PRO CA C 63.258 0.300 1 275 32 32 PRO CB C 32.634 0.300 1 276 32 32 PRO CG C 27.401 0.300 1 277 32 32 PRO CD C 51.368 0.300 1 278 33 33 TYR H H 10.195 0.030 1 279 33 33 TYR HA H 4.207 0.030 1 280 33 33 TYR HB2 H 2.932 0.030 2 281 33 33 TYR HB3 H 2.617 0.030 2 282 33 33 TYR HD1 H 6.262 0.030 1 283 33 33 TYR HD2 H 6.262 0.030 1 284 33 33 TYR HE1 H 6.530 0.030 1 285 33 33 TYR HE2 H 6.530 0.030 1 286 33 33 TYR C C 175.457 0.300 1 287 33 33 TYR CA C 59.754 0.300 1 288 33 33 TYR CB C 40.055 0.300 1 289 33 33 TYR CD1 C 133.062 0.300 1 290 33 33 TYR CD2 C 133.062 0.300 1 291 33 33 TYR CE1 C 117.039 0.300 1 292 33 33 TYR CE2 C 117.039 0.300 1 293 33 33 TYR N N 125.167 0.300 1 294 34 34 ARG H H 7.044 0.030 1 295 34 34 ARG HA H 4.219 0.030 1 296 34 34 ARG HB2 H 1.537 0.030 2 297 34 34 ARG HB3 H 1.420 0.030 2 298 34 34 ARG HG2 H 1.255 0.030 1 299 34 34 ARG HG3 H 1.255 0.030 1 300 34 34 ARG HD2 H 2.999 0.030 1 301 34 34 ARG HD3 H 2.999 0.030 1 302 34 34 ARG HE H 7.099 0.030 1 303 34 34 ARG C C 174.202 0.300 1 304 34 34 ARG CA C 53.417 0.300 1 305 34 34 ARG CB C 33.229 0.300 1 306 34 34 ARG CG C 26.333 0.300 1 307 34 34 ARG CD C 43.665 0.300 1 308 34 34 ARG N N 113.626 0.300 1 309 34 34 ARG NE N 84.397 0.300 1 310 35 35 ALA H H 8.339 0.030 1 311 35 35 ALA HA H 3.988 0.030 1 312 35 35 ALA HB H 1.326 0.030 1 313 35 35 ALA C C 179.080 0.300 1 314 35 35 ALA CA C 53.879 0.300 1 315 35 35 ALA CB C 17.991 0.300 1 316 35 35 ALA N N 124.279 0.300 1 317 36 36 GLY H H 8.738 0.030 1 318 36 36 GLY HA2 H 4.126 0.030 2 319 36 36 GLY HA3 H 3.783 0.030 2 320 36 36 GLY C C 173.251 0.300 1 321 36 36 GLY CA C 45.701 0.300 1 322 36 36 GLY N N 109.895 0.300 1 323 37 37 ASP H H 7.955 0.030 1 324 37 37 ASP HA H 4.951 0.030 1 325 37 37 ASP HB2 H 3.139 0.030 2 326 37 37 ASP HB3 H 2.395 0.030 2 327 37 37 ASP C C 175.133 0.300 1 328 37 37 ASP CA C 53.271 0.300 1 329 37 37 ASP CB C 44.435 0.300 1 330 37 37 ASP N N 121.531 0.300 1 331 38 38 ALA H H 8.859 0.030 1 332 38 38 ALA HA H 4.804 0.030 1 333 38 38 ALA HB H 1.479 0.030 1 334 38 38 ALA C C 178.594 0.300 1 335 38 38 ALA CA C 52.179 0.300 1 336 38 38 ALA CB C 19.121 0.300 1 337 38 38 ALA N N 128.826 0.300 1 338 39 39 GLY H H 9.237 0.030 1 339 39 39 GLY HA2 H 4.084 0.030 2 340 39 39 GLY HA3 H 3.591 0.030 2 341 39 39 GLY C C 172.077 0.300 1 342 39 39 GLY CA C 45.343 0.300 1 343 39 39 GLY N N 107.638 0.300 1 344 40 40 ILE H H 8.479 0.030 1 345 40 40 ILE HA H 4.681 0.030 1 346 40 40 ILE HB H 1.735 0.030 1 347 40 40 ILE HG12 H 1.593 0.030 2 348 40 40 ILE HG13 H 0.993 0.030 2 349 40 40 ILE HG2 H 0.659 0.030 1 350 40 40 ILE HD1 H 0.713 0.030 1 351 40 40 ILE C C 174.729 0.300 1 352 40 40 ILE CA C 59.880 0.300 1 353 40 40 ILE CB C 37.908 0.300 1 354 40 40 ILE CG1 C 27.955 0.300 1 355 40 40 ILE CG2 C 18.805 0.300 1 356 40 40 ILE CD1 C 12.853 0.300 1 357 40 40 ILE N N 120.391 0.300 1 358 41 41 PHE H H 8.957 0.030 1 359 41 41 PHE HA H 5.451 0.030 1 360 41 41 PHE HB2 H 2.007 0.030 2 361 41 41 PHE HB3 H 1.653 0.030 2 362 41 41 PHE HD1 H 7.081 0.030 1 363 41 41 PHE HD2 H 7.081 0.030 1 364 41 41 PHE HE1 H 7.233 0.030 1 365 41 41 PHE HE2 H 7.233 0.030 1 366 41 41 PHE HZ H 7.305 0.030 1 367 41 41 PHE C C 176.226 0.300 1 368 41 41 PHE CA C 55.144 0.300 1 369 41 41 PHE CB C 43.884 0.300 1 370 41 41 PHE CD1 C 133.131 0.300 1 371 41 41 PHE CD2 C 133.131 0.300 1 372 41 41 PHE CE1 C 130.311 0.300 1 373 41 41 PHE CE2 C 130.311 0.300 1 374 41 41 PHE CZ C 129.754 0.300 1 375 41 41 PHE N N 123.551 0.300 1 376 42 42 VAL H H 8.823 0.030 1 377 42 42 VAL HA H 4.236 0.030 1 378 42 42 VAL HB H 2.314 0.030 1 379 42 42 VAL HG1 H 0.826 0.030 1 380 42 42 VAL HG2 H 0.756 0.030 1 381 42 42 VAL C C 175.528 0.300 1 382 42 42 VAL CA C 63.423 0.300 1 383 42 42 VAL CB C 31.548 0.300 1 384 42 42 VAL CG1 C 21.626 0.300 2 385 42 42 VAL CG2 C 21.221 0.300 2 386 42 42 VAL N N 120.820 0.300 1 387 43 43 SER H H 9.062 0.030 1 388 43 43 SER HA H 4.627 0.030 1 389 43 43 SER HB2 H 4.070 0.030 2 390 43 43 SER HB3 H 3.400 0.030 2 391 43 43 SER C C 175.336 0.300 1 392 43 43 SER CA C 58.389 0.300 1 393 43 43 SER CB C 65.386 0.300 1 394 43 43 SER N N 123.915 0.300 1 395 44 44 ARG H H 7.387 0.030 1 396 44 44 ARG HA H 4.453 0.030 1 397 44 44 ARG HB2 H 1.818 0.030 2 398 44 44 ARG HB3 H 1.667 0.030 2 399 44 44 ARG HG2 H 1.651 0.030 2 400 44 44 ARG HG3 H 1.529 0.030 2 401 44 44 ARG HD2 H 3.187 0.030 1 402 44 44 ARG HD3 H 3.187 0.030 1 403 44 44 ARG C C 173.919 0.300 1 404 44 44 ARG CA C 56.451 0.300 1 405 44 44 ARG CB C 34.086 0.300 1 406 44 44 ARG CG C 27.494 0.300 1 407 44 44 ARG CD C 43.436 0.300 1 408 44 44 ARG N N 121.777 0.300 1 409 45 45 ILE H H 8.755 0.030 1 410 45 45 ILE HA H 4.450 0.030 1 411 45 45 ILE HB H 1.676 0.030 1 412 45 45 ILE HG12 H 1.401 0.030 2 413 45 45 ILE HG13 H 0.842 0.030 2 414 45 45 ILE HG2 H 0.913 0.030 1 415 45 45 ILE HD1 H 0.649 0.030 1 416 45 45 ILE C C 174.860 0.300 1 417 45 45 ILE CA C 60.752 0.300 1 418 45 45 ILE CB C 40.878 0.300 1 419 45 45 ILE CG1 C 27.918 0.300 1 420 45 45 ILE CG2 C 17.437 0.300 1 421 45 45 ILE CD1 C 14.186 0.300 1 422 45 45 ILE N N 124.061 0.300 1 423 46 46 ALA H H 8.072 0.030 1 424 46 46 ALA HA H 4.305 0.030 1 425 46 46 ALA HB H 1.350 0.030 1 426 46 46 ALA C C 178.199 0.300 1 427 46 46 ALA CA C 51.987 0.300 1 428 46 46 ALA CB C 19.141 0.300 1 429 46 46 ALA N N 130.136 0.300 1 430 47 47 GLU H H 9.100 0.030 1 431 47 47 GLU HA H 3.535 0.030 1 432 47 47 GLU HB2 H 1.911 0.030 1 433 47 47 GLU HB3 H 1.911 0.030 1 434 47 47 GLU HG2 H 2.152 0.030 1 435 47 47 GLU HG3 H 2.152 0.030 1 436 47 47 GLU C C 178.129 0.300 1 437 47 47 GLU CA C 58.199 0.300 1 438 47 47 GLU CB C 29.050 0.300 1 439 47 47 GLU CG C 36.244 0.300 1 440 47 47 GLU N N 127.739 0.300 1 441 48 48 GLY H H 9.558 0.030 1 442 48 48 GLY HA2 H 4.195 0.030 2 443 48 48 GLY HA3 H 3.912 0.030 2 444 48 48 GLY C C 174.850 0.300 1 445 48 48 GLY CA C 45.440 0.300 1 446 48 48 GLY N N 115.150 0.300 1 447 49 49 GLY H H 7.632 0.030 1 448 49 49 GLY HA2 H 4.353 0.030 2 449 49 49 GLY HA3 H 4.050 0.030 2 450 49 49 GLY C C 173.960 0.300 1 451 49 49 GLY CA C 44.971 0.300 1 452 49 49 GLY N N 106.755 0.300 1 453 50 50 ALA H H 8.731 0.030 1 454 50 50 ALA HA H 4.091 0.030 1 455 50 50 ALA HB H 1.615 0.030 1 456 50 50 ALA C C 180.598 0.300 1 457 50 50 ALA CA C 55.511 0.300 1 458 50 50 ALA CB C 18.583 0.300 1 459 50 50 ALA N N 120.415 0.300 1 460 51 51 ALA H H 7.974 0.030 1 461 51 51 ALA HA H 4.144 0.030 1 462 51 51 ALA HB H 1.496 0.030 1 463 51 51 ALA C C 179.363 0.300 1 464 51 51 ALA CA C 54.828 0.300 1 465 51 51 ALA CB C 18.931 0.300 1 466 51 51 ALA N N 119.909 0.300 1 467 52 52 HIS H H 9.208 0.030 1 468 52 52 HIS HA H 4.238 0.030 1 469 52 52 HIS HB2 H 3.338 0.030 2 470 52 52 HIS HB3 H 3.247 0.030 2 471 52 52 HIS HD2 H 7.176 0.030 1 472 52 52 HIS HE1 H 7.950 0.030 1 473 52 52 HIS C C 177.866 0.300 1 474 52 52 HIS CA C 59.005 0.300 1 475 52 52 HIS CB C 31.878 0.300 1 476 52 52 HIS CD2 C 118.311 0.300 1 477 52 52 HIS CE1 C 138.720 0.300 1 478 52 52 HIS N N 121.945 0.300 1 479 53 53 ARG H H 8.369 0.030 1 480 53 53 ARG HA H 3.922 0.030 1 481 53 53 ARG HB2 H 1.872 0.030 1 482 53 53 ARG HB3 H 1.872 0.030 1 483 53 53 ARG HG2 H 1.771 0.030 2 484 53 53 ARG HG3 H 1.650 0.030 2 485 53 53 ARG HD2 H 3.187 0.030 2 486 53 53 ARG C C 178.017 0.300 1 487 53 53 ARG CA C 58.377 0.300 1 488 53 53 ARG CB C 30.284 0.300 1 489 53 53 ARG CG C 27.828 0.300 1 490 53 53 ARG CD C 43.436 0.300 1 491 53 53 ARG N N 117.178 0.300 1 492 54 54 ALA H H 7.864 0.030 1 493 54 54 ALA HA H 4.255 0.030 1 494 54 54 ALA HB H 1.583 0.030 1 495 54 54 ALA C C 179.930 0.300 1 496 54 54 ALA CA C 54.107 0.300 1 497 54 54 ALA CB C 19.225 0.300 1 498 54 54 ALA N N 120.274 0.300 1 499 55 55 GLY H H 7.635 0.030 1 500 55 55 GLY HA2 H 4.064 0.030 2 501 55 55 GLY HA3 H 3.999 0.030 2 502 55 55 GLY C C 175.406 0.300 1 503 55 55 GLY CA C 46.365 0.300 1 504 55 55 GLY N N 103.310 0.300 1 505 56 56 THR H H 7.208 0.030 1 506 56 56 THR HA H 4.230 0.030 1 507 56 56 THR HB H 4.426 0.030 1 508 56 56 THR HG2 H 1.255 0.030 1 509 56 56 THR C C 173.666 0.300 1 510 56 56 THR CA C 61.501 0.300 1 511 56 56 THR CB C 69.455 0.300 1 512 56 56 THR CG2 C 22.803 0.300 1 513 56 56 THR N N 106.618 0.300 1 514 57 57 LEU H H 7.914 0.030 1 515 57 57 LEU HA H 4.484 0.030 1 516 57 57 LEU HB2 H 1.214 0.030 1 517 57 57 LEU HB3 H 1.214 0.030 1 518 57 57 LEU HG H 1.279 0.030 1 519 57 57 LEU HD1 H 0.390 0.030 1 520 57 57 LEU HD2 H 0.116 0.030 1 521 57 57 LEU C C 174.516 0.300 1 522 57 57 LEU CA C 54.704 0.300 1 523 57 57 LEU CB C 45.996 0.300 1 524 57 57 LEU CG C 27.950 0.300 1 525 57 57 LEU CD1 C 25.714 0.300 2 526 57 57 LEU CD2 C 25.964 0.300 2 527 57 57 LEU N N 121.122 0.300 1 528 58 58 GLN H H 8.537 0.030 1 529 58 58 GLN HA H 4.432 0.030 1 530 58 58 GLN HB2 H 2.024 0.030 2 531 58 58 GLN HB3 H 1.812 0.030 2 532 58 58 GLN HG2 H 2.331 0.030 2 533 58 58 GLN HG3 H 2.160 0.030 2 534 58 58 GLN HE21 H 7.424 0.030 2 535 58 58 GLN HE22 H 6.802 0.030 2 536 58 58 GLN C C 174.911 0.300 1 537 58 58 GLN CA C 54.072 0.300 1 538 58 58 GLN CB C 32.180 0.300 1 539 58 58 GLN CG C 33.789 0.300 1 540 58 58 GLN N N 121.130 0.300 1 541 58 58 GLN NE2 N 111.291 0.300 1 542 59 59 VAL H H 8.601 0.030 1 543 59 59 VAL HA H 3.364 0.030 1 544 59 59 VAL HB H 1.918 0.030 1 545 59 59 VAL HG1 H 0.996 0.030 1 546 59 59 VAL HG2 H 0.953 0.030 1 547 59 59 VAL C C 178.027 0.300 1 548 59 59 VAL CA C 65.457 0.300 1 549 59 59 VAL CB C 31.166 0.300 1 550 59 59 VAL CG1 C 21.666 0.300 2 551 59 59 VAL CG2 C 23.072 0.300 2 552 59 59 VAL N N 123.005 0.300 1 553 60 60 GLY H H 9.647 0.030 1 554 60 60 GLY HA2 H 4.649 0.030 2 555 60 60 GLY HA3 H 3.531 0.030 2 556 60 60 GLY C C 174.546 0.300 1 557 60 60 GLY CA C 44.947 0.300 1 558 60 60 GLY N N 117.481 0.300 1 559 61 61 ASP H H 8.084 0.030 1 560 61 61 ASP HA H 4.692 0.030 1 561 61 61 ASP HB2 H 2.636 0.030 2 562 61 61 ASP HB3 H 2.370 0.030 2 563 61 61 ASP C C 175.376 0.300 1 564 61 61 ASP CA C 55.797 0.300 1 565 61 61 ASP CB C 41.457 0.300 1 566 61 61 ASP N N 122.905 0.300 1 567 62 62 ARG H H 8.873 0.030 1 568 62 62 ARG HA H 4.115 0.030 1 569 62 62 ARG HB2 H 1.732 0.030 1 570 62 62 ARG HB3 H 1.732 0.030 1 571 62 62 ARG HG2 H 0.821 0.030 2 572 62 62 ARG HG3 H 0.779 0.030 2 573 62 62 ARG HD2 H 3.342 0.030 2 574 62 62 ARG HD3 H 2.842 0.030 2 575 62 62 ARG HE H 7.457 0.030 1 576 62 62 ARG C C 175.781 0.300 1 577 62 62 ARG CA C 55.070 0.300 1 578 62 62 ARG CB C 32.958 0.300 1 579 62 62 ARG CG C 26.647 0.300 1 580 62 62 ARG CD C 43.417 0.300 1 581 62 62 ARG N N 124.597 0.300 1 582 62 62 ARG NE N 81.976 0.300 1 583 63 63 VAL H H 8.936 0.030 1 584 63 63 VAL HA H 3.949 0.030 1 585 63 63 VAL HB H 1.686 0.030 1 586 63 63 VAL HG1 H 0.625 0.030 1 587 63 63 VAL HG2 H 0.649 0.030 1 588 63 63 VAL C C 174.111 0.300 1 589 63 63 VAL CA C 62.292 0.300 1 590 63 63 VAL CB C 31.340 0.300 1 591 63 63 VAL CG1 C 22.449 0.300 2 592 63 63 VAL CG2 C 20.975 0.300 2 593 63 63 VAL N N 127.739 0.300 1 594 64 64 LEU H H 9.062 0.030 1 595 64 64 LEU HA H 4.356 0.030 1 596 64 64 LEU HB2 H 1.469 0.030 1 597 64 64 LEU HB3 H 1.469 0.030 1 598 64 64 LEU HG H 1.455 0.030 1 599 64 64 LEU HD1 H 0.715 0.030 1 600 64 64 LEU HD2 H 0.657 0.030 1 601 64 64 LEU C C 178.392 0.300 1 602 64 64 LEU CA C 55.549 0.300 1 603 64 64 LEU CB C 42.232 0.300 1 604 64 64 LEU CG C 27.092 0.300 1 605 64 64 LEU CD1 C 25.163 0.300 2 606 64 64 LEU CD2 C 22.877 0.300 2 607 64 64 LEU N N 126.100 0.300 1 608 65 65 SER H H 7.522 0.030 1 609 65 65 SER HA H 5.382 0.030 1 610 65 65 SER HB2 H 3.658 0.030 2 611 65 65 SER HB3 H 3.416 0.030 2 612 65 65 SER C C 172.988 0.300 1 613 65 65 SER CA C 56.921 0.300 1 614 65 65 SER CB C 65.792 0.300 1 615 65 65 SER N N 111.170 0.300 1 616 66 66 ILE H H 8.389 0.030 1 617 66 66 ILE HA H 4.489 0.030 1 618 66 66 ILE HB H 1.581 0.030 1 619 66 66 ILE HG12 H 1.424 0.030 2 620 66 66 ILE HG13 H 0.745 0.030 2 621 66 66 ILE HG2 H 0.698 0.030 1 622 66 66 ILE HD1 H 0.797 0.030 1 623 66 66 ILE C C 175.356 0.300 1 624 66 66 ILE CA C 60.643 0.300 1 625 66 66 ILE CB C 40.632 0.300 1 626 66 66 ILE CG1 C 26.805 0.300 1 627 66 66 ILE CG2 C 17.657 0.300 1 628 66 66 ILE CD1 C 14.398 0.300 1 629 66 66 ILE N N 120.785 0.300 1 630 67 67 ASN H H 9.984 0.030 1 631 67 67 ASN HA H 4.578 0.030 1 632 67 67 ASN HB2 H 3.247 0.030 2 633 67 67 ASN HB3 H 2.958 0.030 2 634 67 67 ASN HD21 H 8.010 0.030 2 635 67 67 ASN HD22 H 6.743 0.030 2 636 67 67 ASN C C 175.225 0.300 1 637 67 67 ASN CA C 54.125 0.300 1 638 67 67 ASN CB C 36.808 0.300 1 639 67 67 ASN N N 126.976 0.300 1 640 67 67 ASN ND2 N 111.891 0.300 1 641 68 68 GLY H H 8.732 0.030 1 642 68 68 GLY HA2 H 4.163 0.030 2 643 68 68 GLY HA3 H 3.523 0.030 2 644 68 68 GLY C C 173.808 0.300 1 645 68 68 GLY CA C 45.235 0.300 1 646 68 68 GLY N N 102.259 0.300 1 647 69 69 VAL H H 7.998 0.030 1 648 69 69 VAL HA H 4.008 0.030 1 649 69 69 VAL HB H 2.290 0.030 1 650 69 69 VAL HG1 H 0.909 0.030 1 651 69 69 VAL HG2 H 0.968 0.030 1 652 69 69 VAL C C 175.214 0.300 1 653 69 69 VAL CA C 62.269 0.300 1 654 69 69 VAL CB C 31.967 0.300 1 655 69 69 VAL CG1 C 21.410 0.300 2 656 69 69 VAL CG2 C 21.258 0.300 2 657 69 69 VAL N N 123.793 0.300 1 658 70 70 ASP H H 8.598 0.030 1 659 70 70 ASP HA H 4.564 0.030 1 660 70 70 ASP HB2 H 2.840 0.030 2 661 70 70 ASP HB3 H 2.762 0.030 2 662 70 70 ASP C C 177.825 0.300 1 663 70 70 ASP CA C 55.151 0.300 1 664 70 70 ASP CB C 41.449 0.300 1 665 70 70 ASP N N 127.751 0.300 1 666 71 71 VAL H H 8.560 0.030 1 667 71 71 VAL HA H 4.744 0.030 1 668 71 71 VAL HB H 2.491 0.030 1 669 71 71 VAL HG1 H 0.710 0.030 1 670 71 71 VAL HG2 H 0.478 0.030 1 671 71 71 VAL C C 176.995 0.300 1 672 71 71 VAL CA C 60.078 0.300 1 673 71 71 VAL CB C 31.037 0.300 1 674 71 71 VAL CG1 C 20.789 0.300 2 675 71 71 VAL CG2 C 18.885 0.300 2 676 71 71 VAL N N 119.679 0.300 1 677 72 72 THR H H 8.957 0.030 1 678 72 72 THR HA H 4.157 0.030 1 679 72 72 THR HB H 4.252 0.030 1 680 72 72 THR HG2 H 1.519 0.030 1 681 72 72 THR C C 175.963 0.300 1 682 72 72 THR CA C 66.170 0.300 1 683 72 72 THR CB C 69.571 0.300 1 684 72 72 THR CG2 C 23.290 0.300 1 685 72 72 THR N N 118.271 0.300 1 686 73 73 GLU H H 8.379 0.030 1 687 73 73 GLU HA H 4.724 0.030 1 688 73 73 GLU HB2 H 2.266 0.030 2 689 73 73 GLU HB3 H 1.674 0.030 2 690 73 73 GLU HG2 H 2.229 0.030 2 691 73 73 GLU HG3 H 2.143 0.030 2 692 73 73 GLU C C 175.700 0.300 1 693 73 73 GLU CA C 54.484 0.300 1 694 73 73 GLU CB C 30.078 0.300 1 695 73 73 GLU CG C 36.158 0.300 1 696 73 73 GLU N N 118.850 0.300 1 697 74 74 ALA H H 6.986 0.030 1 698 74 74 ALA HA H 4.565 0.030 1 699 74 74 ALA HB H 1.538 0.030 1 700 74 74 ALA C C 179.171 0.300 1 701 74 74 ALA CA C 51.563 0.300 1 702 74 74 ALA CB C 20.765 0.300 1 703 74 74 ALA N N 120.516 0.300 1 704 75 75 ARG H H 8.917 0.030 1 705 75 75 ARG HA H 4.623 0.030 1 706 75 75 ARG HB2 H 2.355 0.030 2 707 75 75 ARG HB3 H 1.626 0.030 2 708 75 75 ARG HG2 H 1.864 0.030 2 709 75 75 ARG HG3 H 1.684 0.030 2 710 75 75 ARG HD2 H 3.439 0.030 2 711 75 75 ARG HD3 H 3.141 0.030 2 712 75 75 ARG C C 177.602 0.300 1 713 75 75 ARG CA C 56.392 0.300 1 714 75 75 ARG CB C 32.093 0.300 1 715 75 75 ARG CG C 28.395 0.300 1 716 75 75 ARG CD C 43.291 0.300 1 717 75 75 ARG N N 118.573 0.300 1 718 76 76 HIS H H 9.045 0.030 1 719 76 76 HIS HA H 3.886 0.030 1 720 76 76 HIS HB2 H 3.531 0.030 2 721 76 76 HIS HB3 H 3.292 0.030 2 722 76 76 HIS HD2 H 7.243 0.030 1 723 76 76 HIS HE1 H 8.234 0.030 1 724 76 76 HIS C C 176.429 0.300 1 725 76 76 HIS CA C 61.242 0.300 1 726 76 76 HIS CB C 29.118 0.300 1 727 76 76 HIS CD2 C 122.934 0.300 1 728 76 76 HIS CE1 C 136.210 0.300 1 729 76 76 HIS N N 122.760 0.300 1 730 77 77 ASP H H 9.111 0.030 1 731 77 77 ASP HA H 4.268 0.030 1 732 77 77 ASP HB2 H 2.905 0.030 2 733 77 77 ASP HB3 H 2.782 0.030 2 734 77 77 ASP C C 178.898 0.300 1 735 77 77 ASP CA C 56.855 0.300 1 736 77 77 ASP CB C 38.924 0.300 1 737 77 77 ASP N N 115.507 0.300 1 738 78 78 HIS H H 7.485 0.030 1 739 78 78 HIS HA H 4.598 0.030 1 740 78 78 HIS HB2 H 3.331 0.030 2 741 78 78 HIS HB3 H 3.268 0.030 2 742 78 78 HIS HD2 H 6.933 0.030 1 743 78 78 HIS C C 177.350 0.300 1 744 78 78 HIS CA C 57.860 0.300 1 745 78 78 HIS CB C 31.556 0.300 1 746 78 78 HIS CD2 C 118.180 0.300 1 747 78 78 HIS N N 122.276 0.300 1 748 79 79 ALA H H 7.771 0.030 1 749 79 79 ALA HA H 3.763 0.030 1 750 79 79 ALA HB H 1.215 0.030 1 751 79 79 ALA C C 178.584 0.300 1 752 79 79 ALA CA C 55.776 0.300 1 753 79 79 ALA CB C 18.095 0.300 1 754 79 79 ALA N N 121.149 0.300 1 755 80 80 VAL H H 8.132 0.030 1 756 80 80 VAL HA H 3.388 0.030 1 757 80 80 VAL HB H 2.027 0.030 1 758 80 80 VAL HG1 H 0.902 0.030 1 759 80 80 VAL HG2 H 0.786 0.030 1 760 80 80 VAL C C 179.272 0.300 1 761 80 80 VAL CA C 67.165 0.300 1 762 80 80 VAL CB C 31.698 0.300 1 763 80 80 VAL CG1 C 21.405 0.300 2 764 80 80 VAL CG2 C 23.242 0.300 2 765 80 80 VAL N N 115.904 0.300 1 766 81 81 SER H H 7.886 0.030 1 767 81 81 SER HA H 4.162 0.030 1 768 81 81 SER HB2 H 4.050 0.030 1 769 81 81 SER HB3 H 4.050 0.030 1 770 81 81 SER C C 176.914 0.300 1 771 81 81 SER CA C 62.001 0.300 1 772 81 81 SER CB C 62.608 0.300 1 773 81 81 SER N N 117.057 0.300 1 774 82 82 LEU H H 7.677 0.030 1 775 82 82 LEU HA H 4.097 0.030 1 776 82 82 LEU HB2 H 1.934 0.030 2 777 82 82 LEU HB3 H 1.238 0.030 2 778 82 82 LEU HG H 1.568 0.030 1 779 82 82 LEU HD1 H 0.576 0.030 1 780 82 82 LEU HD2 H 0.827 0.030 1 781 82 82 LEU C C 179.110 0.300 1 782 82 82 LEU CA C 57.464 0.300 1 783 82 82 LEU CB C 42.234 0.300 1 784 82 82 LEU CG C 26.281 0.300 1 785 82 82 LEU CD1 C 26.146 0.300 2 786 82 82 LEU CD2 C 22.033 0.300 2 787 82 82 LEU N N 121.836 0.300 1 788 83 83 LEU H H 7.722 0.030 1 789 83 83 LEU HA H 4.076 0.030 1 790 83 83 LEU HB2 H 1.979 0.030 2 791 83 83 LEU HB3 H 1.475 0.030 2 792 83 83 LEU HG H 1.896 0.030 1 793 83 83 LEU HD1 H 0.707 0.030 1 794 83 83 LEU HD2 H 0.853 0.030 1 795 83 83 LEU C C 177.683 0.300 1 796 83 83 LEU CA C 56.686 0.300 1 797 83 83 LEU CB C 42.102 0.300 1 798 83 83 LEU CG C 26.444 0.300 1 799 83 83 LEU CD1 C 25.886 0.300 2 800 83 83 LEU CD2 C 24.514 0.300 2 801 83 83 LEU N N 116.949 0.300 1 802 84 84 THR H H 7.652 0.030 1 803 84 84 THR HA H 4.326 0.030 1 804 84 84 THR HB H 4.450 0.030 1 805 84 84 THR HG2 H 1.243 0.030 1 806 84 84 THR C C 174.192 0.300 1 807 84 84 THR CA C 61.545 0.300 1 808 84 84 THR CB C 69.627 0.300 1 809 84 84 THR CG2 C 21.493 0.300 1 810 84 84 THR N N 108.074 0.300 1 811 85 85 ALA H H 7.054 0.030 1 812 85 85 ALA HA H 4.274 0.030 1 813 85 85 ALA HB H 1.489 0.030 1 814 85 85 ALA C C 177.066 0.300 1 815 85 85 ALA CA C 52.414 0.300 1 816 85 85 ALA CB C 19.352 0.300 1 817 85 85 ALA N N 125.067 0.300 1 818 86 86 ALA H H 8.341 0.030 1 819 86 86 ALA HA H 4.252 0.030 1 820 86 86 ALA HB H 1.386 0.030 1 821 86 86 ALA C C 177.319 0.300 1 822 86 86 ALA CA C 52.656 0.300 1 823 86 86 ALA CB C 17.854 0.300 1 824 86 86 ALA N N 123.475 0.300 1 825 87 87 SER H H 7.596 0.030 1 826 87 87 SER HB2 H 3.956 0.030 2 827 87 87 SER HB3 H 3.914 0.030 2 828 87 87 SER C C 173.494 0.300 1 829 87 87 SER CA C 56.194 0.300 1 830 87 87 SER CB C 63.933 0.300 1 831 87 87 SER N N 116.632 0.300 1 832 88 88 PRO HA H 4.397 0.030 1 833 88 88 PRO HB2 H 2.429 0.030 2 834 88 88 PRO HB3 H 2.086 0.030 2 835 88 88 PRO HG2 H 2.167 0.030 2 836 88 88 PRO HG3 H 2.102 0.030 2 837 88 88 PRO HD2 H 3.964 0.030 2 838 88 88 PRO HD3 H 3.877 0.030 2 839 88 88 PRO C C 177.360 0.300 1 840 88 88 PRO CA C 65.197 0.300 1 841 88 88 PRO CB C 32.317 0.300 1 842 88 88 PRO CG C 27.550 0.300 1 843 88 88 PRO CD C 50.825 0.300 1 844 89 89 THR H H 7.391 0.030 1 845 89 89 THR HA H 5.005 0.030 1 846 89 89 THR HB H 3.986 0.030 1 847 89 89 THR HG2 H 1.059 0.030 1 848 89 89 THR C C 173.312 0.300 1 849 89 89 THR CA C 59.705 0.300 1 850 89 89 THR CB C 72.199 0.300 1 851 89 89 THR CG2 C 21.916 0.300 1 852 89 89 THR N N 107.928 0.300 1 853 90 90 ILE H H 9.039 0.030 1 854 90 90 ILE HA H 4.687 0.030 1 855 90 90 ILE HB H 1.863 0.030 1 856 90 90 ILE HG12 H 1.292 0.030 2 857 90 90 ILE HG13 H 1.564 0.030 2 858 90 90 ILE HG2 H 0.877 0.030 1 859 90 90 ILE HD1 H 0.935 0.030 1 860 90 90 ILE C C 173.393 0.300 1 861 90 90 ILE CA C 59.314 0.300 1 862 90 90 ILE CB C 40.143 0.300 1 863 90 90 ILE CG1 C 27.549 0.300 1 864 90 90 ILE CG2 C 18.170 0.300 1 865 90 90 ILE CD1 C 13.263 0.300 1 866 90 90 ILE N N 123.369 0.300 1 867 91 91 ALA H H 8.531 0.030 1 868 91 91 ALA HA H 5.246 0.030 1 869 91 91 ALA HB H 1.343 0.030 1 870 91 91 ALA C C 176.995 0.300 1 871 91 91 ALA CA C 50.387 0.300 1 872 91 91 ALA CB C 20.251 0.300 1 873 91 91 ALA N N 128.853 0.300 1 874 92 92 LEU H H 9.350 0.030 1 875 92 92 LEU HA H 5.179 0.030 1 876 92 92 LEU HB2 H 1.735 0.030 2 877 92 92 LEU HB3 H 1.293 0.030 2 878 92 92 LEU HG H 1.608 0.030 1 879 92 92 LEU HD1 H 0.681 0.030 1 880 92 92 LEU HD2 H 0.858 0.030 1 881 92 92 LEU C C 175.062 0.300 1 882 92 92 LEU CA C 53.471 0.300 1 883 92 92 LEU CB C 45.032 0.300 1 884 92 92 LEU CG C 27.319 0.300 1 885 92 92 LEU CD1 C 26.673 0.300 2 886 92 92 LEU CD2 C 25.820 0.300 2 887 92 92 LEU N N 125.336 0.300 1 888 93 93 LEU H H 7.924 0.030 1 889 93 93 LEU HA H 4.918 0.030 1 890 93 93 LEU HB2 H 1.989 0.030 2 891 93 93 LEU HB3 H 1.220 0.030 2 892 93 93 LEU HG H 1.352 0.030 1 893 93 93 LEU HD1 H 0.828 0.030 1 894 93 93 LEU HD2 H 0.841 0.030 1 895 93 93 LEU C C 174.769 0.300 1 896 93 93 LEU CA C 54.777 0.300 1 897 93 93 LEU CB C 43.467 0.300 1 898 93 93 LEU CG C 27.631 0.300 1 899 93 93 LEU CD1 C 25.898 0.300 2 900 93 93 LEU CD2 C 23.216 0.300 2 901 93 93 LEU N N 124.567 0.300 1 902 94 94 LEU H H 9.045 0.030 1 903 94 94 LEU HA H 5.520 0.030 1 904 94 94 LEU HB2 H 1.270 0.030 2 905 94 94 LEU HB3 H 1.197 0.030 2 906 94 94 LEU HG H 1.508 0.030 1 907 94 94 LEU HD1 H 0.788 0.030 1 908 94 94 LEU HD2 H 0.725 0.030 1 909 94 94 LEU C C 175.741 0.300 1 910 94 94 LEU CA C 52.912 0.300 1 911 94 94 LEU CB C 45.540 0.300 1 912 94 94 LEU CG C 26.573 0.300 1 913 94 94 LEU CD1 C 26.517 0.300 2 914 94 94 LEU CD2 C 25.278 0.300 2 915 94 94 LEU N N 127.442 0.300 1 916 95 95 GLU H H 9.222 0.030 1 917 95 95 GLU HA H 5.049 0.030 1 918 95 95 GLU HB2 H 2.070 0.030 2 919 95 95 GLU HB3 H 1.840 0.030 2 920 95 95 GLU HG2 H 2.128 0.030 1 921 95 95 GLU HG3 H 2.128 0.030 1 922 95 95 GLU C C 174.314 0.300 1 923 95 95 GLU CA C 55.115 0.300 1 924 95 95 GLU CB C 34.144 0.300 1 925 95 95 GLU CG C 37.630 0.300 1 926 95 95 GLU N N 120.394 0.300 1 927 96 96 ARG H H 8.905 0.030 1 928 96 96 ARG HA H 4.847 0.030 1 929 96 96 ARG HB2 H 1.840 0.030 2 930 96 96 ARG HB3 H 1.674 0.030 2 931 96 96 ARG HG2 H 1.656 0.030 1 932 96 96 ARG HG3 H 1.656 0.030 1 933 96 96 ARG HD2 H 3.106 0.030 2 934 96 96 ARG HD3 H 2.849 0.030 2 935 96 96 ARG HE H 9.206 0.030 1 936 96 96 ARG C C 175.477 0.300 1 937 96 96 ARG CA C 55.151 0.300 1 938 96 96 ARG CB C 34.002 0.300 1 939 96 96 ARG CG C 25.957 0.300 1 940 96 96 ARG CD C 43.400 0.300 1 941 96 96 ARG N N 129.305 0.300 1 942 96 96 ARG NE N 85.632 0.300 1 943 97 97 GLU H H 8.981 0.030 1 944 97 97 GLU HA H 4.446 0.030 1 945 97 97 GLU HB2 H 2.147 0.030 2 946 97 97 GLU HB3 H 2.060 0.030 2 947 97 97 GLU HG2 H 2.422 0.030 2 948 97 97 GLU HG3 H 2.380 0.030 2 949 97 97 GLU C C 176.176 0.300 1 950 97 97 GLU CA C 56.543 0.300 1 951 97 97 GLU CB C 30.674 0.300 1 952 97 97 GLU CG C 36.320 0.300 1 953 97 97 GLU N N 127.300 0.300 1 954 98 98 ALA H H 8.586 0.030 1 955 98 98 ALA HA H 4.367 0.030 1 956 98 98 ALA HB H 1.425 0.030 1 957 98 98 ALA C C 178.301 0.300 1 958 98 98 ALA CA C 52.768 0.300 1 959 98 98 ALA CB C 19.429 0.300 1 960 98 98 ALA N N 126.200 0.300 1 961 99 99 GLY H H 8.474 0.030 1 962 99 99 GLY HA2 H 4.066 0.030 1 963 99 99 GLY HA3 H 4.066 0.030 1 964 99 99 GLY C C 174.263 0.300 1 965 99 99 GLY CA C 45.365 0.300 1 966 99 99 GLY N N 108.588 0.300 1 967 101 101 GLY HA2 H 4.154 0.030 2 968 101 101 GLY CA C 44.702 0.300 1 969 102 102 PRO HA H 4.490 0.030 1 970 102 102 PRO HB2 H 2.312 0.030 2 971 102 102 PRO HB3 H 1.996 0.030 2 972 102 102 PRO HG2 H 2.032 0.030 1 973 102 102 PRO HG3 H 2.032 0.030 1 974 102 102 PRO HD2 H 3.643 0.030 1 975 102 102 PRO HD3 H 3.643 0.030 1 976 102 102 PRO C C 177.441 0.300 1 977 102 102 PRO CA C 63.239 0.300 1 978 102 102 PRO CB C 32.245 0.300 1 979 102 102 PRO CG C 27.175 0.300 1 980 102 102 PRO CD C 49.812 0.300 1 981 103 103 SER H H 8.513 0.030 1 982 103 103 SER C C 174.688 0.300 1 983 103 103 SER CA C 58.395 0.300 1 984 103 103 SER CB C 63.933 0.300 1 985 103 103 SER N N 116.389 0.300 1 stop_ save_