data_10081 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the PDZ domain of mouse Rhophilin-2 ; _BMRB_accession_number 10081 _BMRB_flat_file_name bmr10081.str _Entry_type original _Submission_date 2007-01-23 _Accession_date 2007-01-24 _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 Yoneyama M. . . 2 Tochio N. . . 3 Koshiba S. . . 4 Inoue M. . . 5 Kigawa T. . . 6 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 566 "13C chemical shifts" 427 "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 PDZ domain of mouse Rhophilin-2' _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 Yoneyama M. . . 2 Tochio N. . . 3 Koshiba S. . . 4 Inoue M. . . 5 Kigawa T. . . 6 Yokoyama S. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'rhophilin, Rho GTPase binding protein 2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'rhophilin, Rho GTPase binding protein 2' $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 ; GSSGSSGSASKRWSPPRGIH FTVEEGDLGFTLRGNTPVQV HFLDPHCSASLAGAKEGDYI VSIQGVDCKWLTVSEVMKLL KSFGGEEVEMKVVSLLDSTS SMHNKSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 SER 9 ALA 10 SER 11 LYS 12 ARG 13 TRP 14 SER 15 PRO 16 PRO 17 ARG 18 GLY 19 ILE 20 HIS 21 PHE 22 THR 23 VAL 24 GLU 25 GLU 26 GLY 27 ASP 28 LEU 29 GLY 30 PHE 31 THR 32 LEU 33 ARG 34 GLY 35 ASN 36 THR 37 PRO 38 VAL 39 GLN 40 VAL 41 HIS 42 PHE 43 LEU 44 ASP 45 PRO 46 HIS 47 CYS 48 SER 49 ALA 50 SER 51 LEU 52 ALA 53 GLY 54 ALA 55 LYS 56 GLU 57 GLY 58 ASP 59 TYR 60 ILE 61 VAL 62 SER 63 ILE 64 GLN 65 GLY 66 VAL 67 ASP 68 CYS 69 LYS 70 TRP 71 LEU 72 THR 73 VAL 74 SER 75 GLU 76 VAL 77 MET 78 LYS 79 LEU 80 LEU 81 LYS 82 SER 83 PHE 84 GLY 85 GLY 86 GLU 87 GLU 88 VAL 89 GLU 90 MET 91 LYS 92 VAL 93 VAL 94 SER 95 LEU 96 LEU 97 ASP 98 SER 99 THR 100 SER 101 SER 102 MET 103 HIS 104 ASN 105 LYS 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 1VAE "Solution Structure Of The Pdz Domain Of Mouse Rhophilin-2" 100.00 111 100.00 100.00 4.10e-73 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 mouse 10090 Eukaryota Metazoa Mus musculus 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 P030203-40 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]' acetate 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 20020425 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 'Jhonson, B.A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name Kujira _Version 0.891 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name CYANA _Version 1.0.7 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_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_13C-separated_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-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 4.0 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 15N-separated NOESY' '3D 13C-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 'rhophilin, Rho GTPase binding protein 2' _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 8 8 SER HA H 4.454 0.030 1 2 8 8 SER HB2 H 3.896 0.030 1 3 8 8 SER HB3 H 3.896 0.030 1 4 8 8 SER C C 174.652 0.300 1 5 8 8 SER CA C 58.586 0.300 1 6 8 8 SER CB C 63.886 0.300 1 7 9 9 ALA H H 8.365 0.030 1 8 9 9 ALA HA H 4.378 0.030 1 9 9 9 ALA HB H 1.435 0.030 1 10 9 9 ALA C C 177.833 0.300 1 11 9 9 ALA CA C 52.821 0.300 1 12 9 9 ALA CB C 19.215 0.300 1 13 9 9 ALA N N 125.886 0.300 1 14 10 10 SER H H 8.149 0.030 1 15 10 10 SER HA H 4.359 0.030 1 16 10 10 SER HB2 H 3.842 0.030 1 17 10 10 SER HB3 H 3.842 0.030 1 18 10 10 SER C C 174.421 0.300 1 19 10 10 SER CA C 58.552 0.300 1 20 10 10 SER CB C 63.827 0.300 1 21 10 10 SER N N 114.732 0.300 1 22 11 11 LYS H H 8.063 0.030 1 23 11 11 LYS HA H 4.272 0.030 1 24 11 11 LYS HB2 H 1.541 0.030 2 25 11 11 LYS HB3 H 1.372 0.030 2 26 11 11 LYS HG2 H 1.406 0.030 2 27 11 11 LYS HG3 H 1.275 0.030 2 28 11 11 LYS HD2 H 1.588 0.030 1 29 11 11 LYS HD3 H 1.588 0.030 1 30 11 11 LYS HE2 H 2.964 0.030 1 31 11 11 LYS HE3 H 2.964 0.030 1 32 11 11 LYS C C 175.575 0.300 1 33 11 11 LYS CA C 56.139 0.300 1 34 11 11 LYS CB C 33.308 0.300 1 35 11 11 LYS CG C 25.161 0.300 1 36 11 11 LYS CD C 29.188 0.300 1 37 11 11 LYS CE C 42.338 0.300 1 38 11 11 LYS N N 122.807 0.300 1 39 12 12 ARG H H 8.156 0.030 1 40 12 12 ARG HA H 4.357 0.030 1 41 12 12 ARG HB2 H 1.678 0.030 2 42 12 12 ARG HB3 H 1.575 0.030 2 43 12 12 ARG HG2 H 1.484 0.030 2 44 12 12 ARG HG3 H 1.376 0.030 2 45 12 12 ARG HD2 H 3.115 0.030 1 46 12 12 ARG HD3 H 3.115 0.030 1 47 12 12 ARG HE H 7.076 0.030 1 48 12 12 ARG C C 174.190 0.300 1 49 12 12 ARG CA C 55.386 0.300 1 50 12 12 ARG CB C 31.743 0.300 1 51 12 12 ARG CG C 27.210 0.300 1 52 12 12 ARG CD C 43.446 0.300 1 53 12 12 ARG N N 121.311 0.300 1 54 12 12 ARG NE N 84.800 0.300 1 55 13 13 TRP H H 8.082 0.030 1 56 13 13 TRP HA H 5.208 0.030 1 57 13 13 TRP HB2 H 3.270 0.030 2 58 13 13 TRP HB3 H 3.015 0.030 2 59 13 13 TRP HD1 H 7.092 0.030 1 60 13 13 TRP HE1 H 9.681 0.030 1 61 13 13 TRP HE3 H 7.291 0.030 1 62 13 13 TRP HZ2 H 7.125 0.030 1 63 13 13 TRP HZ3 H 6.291 0.030 1 64 13 13 TRP HH2 H 6.466 0.030 1 65 13 13 TRP CA C 55.524 0.300 1 66 13 13 TRP CB C 31.625 0.300 1 67 13 13 TRP CD1 C 126.748 0.300 1 68 13 13 TRP CE3 C 120.678 0.300 1 69 13 13 TRP CZ2 C 113.852 0.300 1 70 13 13 TRP CZ3 C 121.948 0.300 1 71 13 13 TRP CH2 C 124.108 0.300 1 72 13 13 TRP N N 121.802 0.300 1 73 13 13 TRP NE1 N 127.810 0.300 1 74 14 14 SER H H 9.099 0.030 1 75 14 14 SER HA H 4.639 0.030 1 76 14 14 SER HB2 H 4.443 0.030 2 77 14 14 SER HB3 H 3.935 0.030 2 78 14 14 SER CA C 57.710 0.300 1 79 14 14 SER CB C 62.961 0.300 1 80 14 14 SER N N 119.475 0.300 1 81 15 15 PRO HA H 4.838 0.030 1 82 15 15 PRO HB2 H 2.505 0.030 2 83 15 15 PRO HB3 H 1.831 0.030 2 84 15 15 PRO HG2 H 2.171 0.030 2 85 15 15 PRO HG3 H 2.080 0.030 2 86 15 15 PRO HD2 H 3.911 0.030 2 87 15 15 PRO HD3 H 3.721 0.030 2 88 15 15 PRO CA C 61.794 0.300 1 89 15 15 PRO CB C 30.614 0.300 1 90 15 15 PRO CG C 28.199 0.300 1 91 15 15 PRO CD C 50.302 0.300 1 92 16 16 PRO HA H 4.861 0.030 1 93 16 16 PRO HB2 H 1.869 0.030 2 94 16 16 PRO HB3 H 1.692 0.030 2 95 16 16 PRO HG2 H 2.085 0.030 2 96 16 16 PRO HG3 H 1.885 0.030 2 97 16 16 PRO HD2 H 3.941 0.030 2 98 16 16 PRO HD3 H 3.660 0.030 2 99 16 16 PRO CA C 62.649 0.300 1 100 16 16 PRO CB C 32.402 0.300 1 101 16 16 PRO CG C 27.374 0.300 1 102 16 16 PRO CD C 50.287 0.300 1 103 17 17 ARG H H 9.248 0.030 1 104 17 17 ARG HA H 4.704 0.030 1 105 17 17 ARG HB2 H 1.740 0.030 2 106 17 17 ARG HB3 H 1.699 0.030 2 107 17 17 ARG HG2 H 1.635 0.030 2 108 17 17 ARG HG3 H 1.520 0.030 2 109 17 17 ARG HD2 H 3.288 0.030 2 110 17 17 ARG HD3 H 3.153 0.030 2 111 17 17 ARG HE H 7.329 0.030 1 112 17 17 ARG C C 175.113 0.300 1 113 17 17 ARG CA C 54.389 0.300 1 114 17 17 ARG CB C 32.383 0.300 1 115 17 17 ARG CG C 27.353 0.300 1 116 17 17 ARG CD C 43.149 0.300 1 117 17 17 ARG N N 122.525 0.300 1 118 17 17 ARG NE N 84.874 0.300 1 119 18 18 GLY H H 8.794 0.030 1 120 18 18 GLY HA2 H 4.546 0.030 2 121 18 18 GLY HA3 H 3.605 0.030 2 122 18 18 GLY C C 172.927 0.300 1 123 18 18 GLY CA C 45.432 0.300 1 124 18 18 GLY N N 110.084 0.300 1 125 19 19 ILE H H 9.143 0.030 1 126 19 19 ILE HA H 4.664 0.030 1 127 19 19 ILE HB H 2.142 0.030 1 128 19 19 ILE HG12 H 1.547 0.030 2 129 19 19 ILE HG13 H 1.193 0.030 2 130 19 19 ILE HG2 H 0.794 0.030 1 131 19 19 ILE HD1 H 0.664 0.030 1 132 19 19 ILE C C 174.882 0.300 1 133 19 19 ILE CA C 58.780 0.300 1 134 19 19 ILE CB C 39.284 0.300 1 135 19 19 ILE CG1 C 26.697 0.300 1 136 19 19 ILE CG2 C 18.077 0.300 1 137 19 19 ILE CD1 C 12.001 0.300 1 138 19 19 ILE N N 124.574 0.300 1 139 20 20 HIS H H 8.969 0.030 1 140 20 20 HIS HA H 5.991 0.030 1 141 20 20 HIS HB2 H 3.181 0.030 2 142 20 20 HIS HB3 H 3.102 0.030 2 143 20 20 HIS HD2 H 7.205 0.030 1 144 20 20 HIS C C 173.292 0.300 1 145 20 20 HIS CA C 54.143 0.300 1 146 20 20 HIS CB C 30.177 0.300 1 147 20 20 HIS CD2 C 119.674 0.300 1 148 20 20 HIS N N 122.973 0.300 1 149 21 21 PHE H H 8.453 0.030 1 150 21 21 PHE HA H 4.999 0.030 1 151 21 21 PHE HB2 H 3.063 0.030 2 152 21 21 PHE HB3 H 2.952 0.030 2 153 21 21 PHE HD1 H 7.007 0.030 1 154 21 21 PHE HD2 H 7.007 0.030 1 155 21 21 PHE HE1 H 7.287 0.030 1 156 21 21 PHE HE2 H 7.287 0.030 1 157 21 21 PHE HZ H 7.138 0.030 1 158 21 21 PHE C C 172.296 0.300 1 159 21 21 PHE CA C 55.888 0.300 1 160 21 21 PHE CB C 40.475 0.300 1 161 21 21 PHE CD1 C 132.318 0.300 1 162 21 21 PHE CD2 C 132.318 0.300 1 163 21 21 PHE CE1 C 130.769 0.300 1 164 21 21 PHE CE2 C 130.769 0.300 1 165 21 21 PHE CZ C 128.286 0.300 1 166 21 21 PHE N N 118.717 0.300 1 167 22 22 THR H H 8.755 0.030 1 168 22 22 THR HA H 4.648 0.030 1 169 22 22 THR HB H 4.017 0.030 1 170 22 22 THR HG2 H 0.925 0.030 1 171 22 22 THR C C 174.555 0.300 1 172 22 22 THR CA C 62.200 0.300 1 173 22 22 THR CB C 69.184 0.300 1 174 22 22 THR CG2 C 21.100 0.300 1 175 22 22 THR N N 117.553 0.300 1 176 23 23 VAL H H 8.257 0.030 1 177 23 23 VAL HA H 3.694 0.030 1 178 23 23 VAL HB H 2.367 0.030 1 179 23 23 VAL HG1 H 0.957 0.030 1 180 23 23 VAL HG2 H 0.849 0.030 1 181 23 23 VAL C C 175.295 0.300 1 182 23 23 VAL CA C 63.786 0.300 1 183 23 23 VAL CB C 31.556 0.300 1 184 23 23 VAL CG1 C 21.028 0.300 2 185 23 23 VAL CG2 C 23.218 0.300 2 186 23 23 VAL N N 130.244 0.300 1 187 24 24 GLU H H 8.418 0.030 1 188 24 24 GLU HA H 4.593 0.030 1 189 24 24 GLU HB2 H 2.075 0.030 2 190 24 24 GLU HB3 H 1.999 0.030 2 191 24 24 GLU HG2 H 2.508 0.030 2 192 24 24 GLU HG3 H 2.464 0.030 2 193 24 24 GLU C C 175.987 0.300 1 194 24 24 GLU CA C 55.218 0.300 1 195 24 24 GLU CB C 28.656 0.300 1 196 24 24 GLU CG C 34.103 0.300 1 197 24 24 GLU N N 130.182 0.300 1 198 25 25 GLU H H 8.884 0.030 1 199 25 25 GLU HA H 3.997 0.030 1 200 25 25 GLU HB2 H 2.078 0.030 2 201 25 25 GLU HB3 H 2.001 0.030 2 202 25 25 GLU HG2 H 2.448 0.030 2 203 25 25 GLU HG3 H 2.385 0.030 2 204 25 25 GLU C C 177.093 0.300 1 205 25 25 GLU CA C 58.251 0.300 1 206 25 25 GLU CB C 28.527 0.300 1 207 25 25 GLU CG C 33.885 0.300 1 208 25 25 GLU N N 122.626 0.300 1 209 26 26 GLY H H 8.567 0.030 1 210 26 26 GLY HA2 H 3.999 0.030 2 211 26 26 GLY HA3 H 3.891 0.030 2 212 26 26 GLY C C 173.802 0.300 1 213 26 26 GLY CA C 45.326 0.300 1 214 26 26 GLY N N 109.287 0.300 1 215 27 27 ASP H H 7.929 0.030 1 216 27 27 ASP HA H 4.760 0.030 1 217 27 27 ASP HB2 H 2.746 0.030 2 218 27 27 ASP HB3 H 2.623 0.030 2 219 27 27 ASP C C 175.028 0.300 1 220 27 27 ASP CA C 53.278 0.300 1 221 27 27 ASP CB C 39.284 0.300 1 222 27 27 ASP N N 120.278 0.300 1 223 28 28 LEU H H 8.467 0.030 1 224 28 28 LEU HA H 4.130 0.030 1 225 28 28 LEU HB2 H 1.406 0.030 2 226 28 28 LEU HB3 H 0.966 0.030 2 227 28 28 LEU HG H 1.491 0.030 1 228 28 28 LEU HD1 H 0.721 0.030 1 229 28 28 LEU HD2 H 0.784 0.030 1 230 28 28 LEU C C 178.125 0.300 1 231 28 28 LEU CA C 57.496 0.300 1 232 28 28 LEU CB C 42.663 0.300 1 233 28 28 LEU CG C 27.011 0.300 1 234 28 28 LEU CD1 C 25.623 0.300 2 235 28 28 LEU CD2 C 24.388 0.300 2 236 28 28 LEU N N 124.023 0.300 1 237 29 29 GLY H H 8.392 0.030 1 238 29 29 GLY HA2 H 4.538 0.030 2 239 29 29 GLY HA3 H 3.858 0.030 2 240 29 29 GLY C C 173.583 0.300 1 241 29 29 GLY CA C 45.803 0.300 1 242 29 29 GLY N N 101.130 0.300 1 243 30 30 PHE H H 7.114 0.030 1 244 30 30 PHE HA H 5.278 0.030 1 245 30 30 PHE HB2 H 2.876 0.030 2 246 30 30 PHE HB3 H 2.758 0.030 2 247 30 30 PHE HD1 H 6.943 0.030 1 248 30 30 PHE HD2 H 6.943 0.030 1 249 30 30 PHE HE1 H 7.066 0.030 1 250 30 30 PHE HE2 H 7.066 0.030 1 251 30 30 PHE HZ H 7.069 0.030 1 252 30 30 PHE C C 172.187 0.300 1 253 30 30 PHE CA C 54.848 0.300 1 254 30 30 PHE CB C 42.198 0.300 1 255 30 30 PHE CD1 C 133.020 0.300 1 256 30 30 PHE CD2 C 133.020 0.300 1 257 30 30 PHE CE1 C 130.485 0.300 1 258 30 30 PHE CE2 C 130.485 0.300 1 259 30 30 PHE CZ C 128.389 0.300 1 260 30 30 PHE N N 113.347 0.300 1 261 31 31 THR H H 9.477 0.030 1 262 31 31 THR HA H 4.602 0.030 1 263 31 31 THR HB H 4.235 0.030 1 264 31 31 THR HG2 H 1.258 0.030 1 265 31 31 THR C C 172.017 0.300 1 266 31 31 THR CA C 58.833 0.300 1 267 31 31 THR CB C 70.884 0.300 1 268 31 31 THR CG2 C 21.165 0.300 1 269 31 31 THR N N 113.312 0.300 1 270 32 32 LEU H H 8.128 0.030 1 271 32 32 LEU HA H 5.610 0.030 1 272 32 32 LEU HB2 H 1.876 0.030 2 273 32 32 LEU HB3 H 1.279 0.030 2 274 32 32 LEU HG H 1.739 0.030 1 275 32 32 LEU HD1 H 1.009 0.030 1 276 32 32 LEU HD2 H 0.866 0.030 1 277 32 32 LEU C C 176.036 0.300 1 278 32 32 LEU CA C 52.626 0.300 1 279 32 32 LEU CB C 45.108 0.300 1 280 32 32 LEU CG C 27.127 0.300 1 281 32 32 LEU CD1 C 27.058 0.300 2 282 32 32 LEU CD2 C 23.922 0.300 2 283 32 32 LEU N N 119.900 0.300 1 284 33 33 ARG H H 9.211 0.030 1 285 33 33 ARG HA H 4.771 0.030 1 286 33 33 ARG HB2 H 1.861 0.030 2 287 33 33 ARG HB3 H 1.669 0.030 2 288 33 33 ARG HG2 H 1.476 0.030 2 289 33 33 ARG HG3 H 1.440 0.030 2 290 33 33 ARG HD2 H 2.974 0.030 1 291 33 33 ARG HD3 H 2.974 0.030 1 292 33 33 ARG HE H 7.016 0.030 1 293 33 33 ARG C C 174.967 0.300 1 294 33 33 ARG CA C 54.301 0.300 1 295 33 33 ARG CB C 33.926 0.300 1 296 33 33 ARG CG C 26.550 0.300 1 297 33 33 ARG CD C 43.776 0.300 1 298 33 33 ARG N N 120.543 0.300 1 299 33 33 ARG NE N 83.888 0.300 1 300 34 34 GLY H H 8.435 0.030 1 301 34 34 GLY HA2 H 4.392 0.030 2 302 34 34 GLY HA3 H 3.758 0.030 2 303 34 34 GLY C C 172.915 0.300 1 304 34 34 GLY CA C 44.974 0.300 1 305 34 34 GLY N N 107.350 0.300 1 306 35 35 ASN H H 8.012 0.030 1 307 35 35 ASN HA H 4.794 0.030 1 308 35 35 ASN HB2 H 2.895 0.030 2 309 35 35 ASN HB3 H 2.782 0.030 2 310 35 35 ASN HD21 H 7.643 0.030 2 311 35 35 ASN HD22 H 6.971 0.030 2 312 35 35 ASN C C 173.777 0.300 1 313 35 35 ASN CA C 53.755 0.300 1 314 35 35 ASN CB C 41.045 0.300 1 315 35 35 ASN N N 116.545 0.300 1 316 35 35 ASN ND2 N 113.671 0.300 1 317 36 36 THR H H 7.820 0.030 1 318 36 36 THR HA H 4.153 0.030 1 319 36 36 THR HB H 4.303 0.030 1 320 36 36 THR HG2 H 1.107 0.030 1 321 36 36 THR C C 173.122 0.300 1 322 36 36 THR CA C 59.468 0.300 1 323 36 36 THR CB C 70.755 0.300 1 324 36 36 THR CG2 C 21.268 0.300 1 325 36 36 THR N N 110.716 0.300 1 326 37 37 PRO HA H 4.880 0.030 1 327 37 37 PRO HB2 H 2.141 0.030 2 328 37 37 PRO HB3 H 2.364 0.030 2 329 37 37 PRO HG2 H 1.420 0.030 2 330 37 37 PRO HG3 H 1.295 0.030 2 331 37 37 PRO HD2 H 3.607 0.030 2 332 37 37 PRO HD3 H 3.345 0.030 2 333 37 37 PRO CA C 62.847 0.300 1 334 37 37 PRO CB C 34.596 0.300 1 335 37 37 PRO CG C 24.451 0.300 1 336 37 37 PRO CD C 50.068 0.300 1 337 38 38 VAL H H 9.247 0.030 1 338 38 38 VAL HA H 4.275 0.030 1 339 38 38 VAL HB H 2.173 0.030 1 340 38 38 VAL HG1 H 1.028 0.030 1 341 38 38 VAL HG2 H 1.060 0.030 1 342 38 38 VAL C C 174.652 0.300 1 343 38 38 VAL CA C 61.301 0.300 1 344 38 38 VAL CB C 32.626 0.300 1 345 38 38 VAL CG1 C 22.677 0.300 2 346 38 38 VAL CG2 C 20.802 0.300 2 347 38 38 VAL N N 114.808 0.300 1 348 39 39 GLN H H 8.698 0.030 1 349 39 39 GLN HA H 5.137 0.030 1 350 39 39 GLN HB2 H 1.422 0.030 1 351 39 39 GLN HB3 H 1.422 0.030 1 352 39 39 GLN HG2 H 1.418 0.030 2 353 39 39 GLN HG3 H 1.333 0.030 2 354 39 39 GLN C C 175.708 0.300 1 355 39 39 GLN CA C 53.261 0.300 1 356 39 39 GLN CB C 34.681 0.300 1 357 39 39 GLN CG C 34.693 0.300 1 358 39 39 GLN N N 118.800 0.300 1 359 40 40 VAL H H 8.551 0.030 1 360 40 40 VAL HA H 3.939 0.030 1 361 40 40 VAL HB H 1.444 0.030 1 362 40 40 VAL HG1 H -0.149 0.030 1 363 40 40 VAL HG2 H 0.340 0.030 1 364 40 40 VAL C C 175.514 0.300 1 365 40 40 VAL CA C 62.447 0.300 1 366 40 40 VAL CB C 33.130 0.300 1 367 40 40 VAL CG1 C 21.077 0.300 2 368 40 40 VAL CG2 C 21.303 0.300 2 369 40 40 VAL N N 120.220 0.300 1 370 41 41 HIS H H 8.616 0.030 1 371 41 41 HIS HA H 5.288 0.030 1 372 41 41 HIS HB2 H 2.994 0.030 2 373 41 41 HIS HB3 H 2.645 0.030 2 374 41 41 HIS HD2 H 6.818 0.030 1 375 41 41 HIS C C 173.498 0.300 1 376 41 41 HIS CA C 52.891 0.300 1 377 41 41 HIS CB C 30.011 0.300 1 378 41 41 HIS CD2 C 119.244 0.300 1 379 41 41 HIS N N 125.705 0.300 1 380 42 42 PHE H H 9.965 0.030 1 381 42 42 PHE HA H 4.378 0.030 1 382 42 42 PHE HB2 H 2.854 0.030 2 383 42 42 PHE HB3 H 2.672 0.030 2 384 42 42 PHE HD1 H 7.208 0.030 1 385 42 42 PHE HD2 H 7.208 0.030 1 386 42 42 PHE HE1 H 6.733 0.030 1 387 42 42 PHE HE2 H 6.733 0.030 1 388 42 42 PHE HZ H 6.384 0.030 1 389 42 42 PHE C C 175.089 0.300 1 390 42 42 PHE CA C 60.297 0.300 1 391 42 42 PHE CB C 38.841 0.300 1 392 42 42 PHE CD1 C 130.831 0.300 1 393 42 42 PHE CD2 C 130.831 0.300 1 394 42 42 PHE CE1 C 130.716 0.300 1 395 42 42 PHE CE2 C 130.716 0.300 1 396 42 42 PHE CZ C 128.212 0.300 1 397 42 42 PHE N N 126.475 0.300 1 398 43 43 LEU H H 8.597 0.030 1 399 43 43 LEU HA H 4.321 0.030 1 400 43 43 LEU HB2 H 1.579 0.030 2 401 43 43 LEU HB3 H 1.421 0.030 2 402 43 43 LEU HG H 1.482 0.030 1 403 43 43 LEU HD1 H 0.834 0.030 1 404 43 43 LEU HD2 H 0.843 0.030 1 405 43 43 LEU C C 177.129 0.300 1 406 43 43 LEU CA C 55.130 0.300 1 407 43 43 LEU CB C 42.374 0.300 1 408 43 43 LEU CG C 27.704 0.300 1 409 43 43 LEU CD1 C 25.232 0.300 2 410 43 43 LEU CD2 C 22.836 0.300 2 411 43 43 LEU N N 121.661 0.300 1 412 44 44 ASP H H 7.922 0.030 1 413 44 44 ASP HA H 5.165 0.030 1 414 44 44 ASP HB2 H 2.944 0.030 2 415 44 44 ASP HB3 H 2.737 0.030 2 416 44 44 ASP CA C 50.059 0.300 1 417 44 44 ASP CB C 42.709 0.300 1 418 44 44 ASP N N 117.653 0.300 1 419 45 45 PRO HA H 4.077 0.030 1 420 45 45 PRO HB2 H 2.201 0.030 2 421 45 45 PRO HB3 H 1.673 0.030 2 422 45 45 PRO HG2 H 1.942 0.030 2 423 45 45 PRO HG3 H 1.594 0.030 2 424 45 45 PRO HD2 H 3.939 0.030 2 425 45 45 PRO HD3 H 3.715 0.030 2 426 45 45 PRO C C 176.740 0.300 1 427 45 45 PRO CA C 63.595 0.300 1 428 45 45 PRO CB C 31.907 0.300 1 429 45 45 PRO CG C 26.689 0.300 1 430 45 45 PRO CD C 50.781 0.300 1 431 46 46 HIS H H 8.633 0.030 1 432 46 46 HIS HA H 4.693 0.030 1 433 46 46 HIS HB2 H 3.516 0.030 2 434 46 46 HIS HB3 H 3.142 0.030 2 435 46 46 HIS HD2 H 7.260 0.030 1 436 46 46 HIS C C 173.340 0.300 1 437 46 46 HIS CA C 54.037 0.300 1 438 46 46 HIS CB C 28.199 0.300 1 439 46 46 HIS CD2 C 119.290 0.300 1 440 46 46 HIS N N 117.291 0.300 1 441 47 47 CYS H H 7.303 0.030 1 442 47 47 CYS HA H 4.702 0.030 1 443 47 47 CYS HB2 H 3.672 0.030 2 444 47 47 CYS HB3 H 3.391 0.030 2 445 47 47 CYS C C 174.433 0.300 1 446 47 47 CYS CA C 57.175 0.300 1 447 47 47 CYS CB C 30.669 0.300 1 448 47 47 CYS N N 115.169 0.300 1 449 48 48 SER H H 9.172 0.030 1 450 48 48 SER HA H 4.135 0.030 1 451 48 48 SER HB2 H 4.285 0.030 1 452 48 48 SER HB3 H 4.285 0.030 1 453 48 48 SER C C 177.711 0.300 1 454 48 48 SER CA C 62.500 0.300 1 455 48 48 SER CB C 62.922 0.300 1 456 48 48 SER N N 118.550 0.300 1 457 49 49 ALA H H 9.018 0.030 1 458 49 49 ALA HA H 3.147 0.030 1 459 49 49 ALA HB H 0.507 0.030 1 460 49 49 ALA C C 177.785 0.300 1 461 49 49 ALA CA C 55.730 0.300 1 462 49 49 ALA CB C 17.096 0.300 1 463 49 49 ALA N N 123.093 0.300 1 464 50 50 SER H H 6.985 0.030 1 465 50 50 SER HA H 4.216 0.030 1 466 50 50 SER HB2 H 2.514 0.030 2 467 50 50 SER HB3 H 3.530 0.030 2 468 50 50 SER C C 179.436 0.300 1 469 50 50 SER CA C 58.992 0.300 1 470 50 50 SER CB C 62.369 0.300 1 471 50 50 SER N N 112.168 0.300 1 472 51 51 LEU H H 8.161 0.030 1 473 51 51 LEU HA H 4.019 0.030 1 474 51 51 LEU HB2 H 1.785 0.030 2 475 51 51 LEU HB3 H 1.551 0.030 2 476 51 51 LEU HG H 1.669 0.030 1 477 51 51 LEU HD1 H 0.836 0.030 1 478 51 51 LEU HD2 H 0.838 0.030 1 479 51 51 LEU C C 178.950 0.300 1 480 51 51 LEU CA C 57.493 0.300 1 481 51 51 LEU CB C 40.991 0.300 1 482 51 51 LEU CG C 26.827 0.300 1 483 51 51 LEU CD1 C 25.396 0.300 2 484 51 51 LEU CD2 C 22.436 0.300 2 485 51 51 LEU N N 120.979 0.300 1 486 52 52 ALA H H 7.646 0.030 1 487 52 52 ALA HA H 4.428 0.030 1 488 52 52 ALA HB H 1.662 0.030 1 489 52 52 ALA C C 177.821 0.300 1 490 52 52 ALA CA C 52.707 0.300 1 491 52 52 ALA CB C 20.739 0.300 1 492 52 52 ALA N N 118.073 0.300 1 493 53 53 GLY H H 7.581 0.030 1 494 53 53 GLY HA2 H 4.614 0.030 2 495 53 53 GLY HA3 H 3.694 0.030 2 496 53 53 GLY C C 175.708 0.300 1 497 53 53 GLY CA C 45.009 0.300 1 498 53 53 GLY N N 103.680 0.300 1 499 54 54 ALA H H 8.021 0.030 1 500 54 54 ALA HA H 4.210 0.030 1 501 54 54 ALA HB H 1.034 0.030 1 502 54 54 ALA C C 174.967 0.300 1 503 54 54 ALA CA C 52.703 0.300 1 504 54 54 ALA CB C 17.979 0.300 1 505 54 54 ALA N N 124.288 0.300 1 506 55 55 LYS H H 8.948 0.030 1 507 55 55 LYS HA H 4.570 0.030 1 508 55 55 LYS HB2 H 1.834 0.030 2 509 55 55 LYS HB3 H 1.733 0.030 2 510 55 55 LYS HG2 H 1.420 0.030 2 511 55 55 LYS HG3 H 1.342 0.030 2 512 55 55 LYS HD2 H 1.653 0.030 1 513 55 55 LYS HD3 H 1.653 0.030 1 514 55 55 LYS HE2 H 2.974 0.030 1 515 55 55 LYS HE3 H 2.974 0.030 1 516 55 55 LYS C C 175.526 0.300 1 517 55 55 LYS CA C 54.196 0.300 1 518 55 55 LYS CB C 34.998 0.300 1 519 55 55 LYS CG C 24.762 0.300 1 520 55 55 LYS CD C 28.916 0.300 1 521 55 55 LYS CE C 42.292 0.300 1 522 55 55 LYS N N 121.809 0.300 1 523 56 56 GLU H H 8.624 0.030 1 524 56 56 GLU HA H 3.682 0.030 1 525 56 56 GLU HB2 H 2.339 0.030 2 526 56 56 GLU HB3 H 1.788 0.030 2 527 56 56 GLU HG2 H 2.623 0.030 2 528 56 56 GLU HG3 H 2.072 0.030 2 529 56 56 GLU C C 178.088 0.300 1 530 56 56 GLU CA C 57.405 0.300 1 531 56 56 GLU CB C 29.023 0.300 1 532 56 56 GLU CG C 33.721 0.300 1 533 56 56 GLU N N 121.761 0.300 1 534 57 57 GLY H H 8.471 0.030 1 535 57 57 GLY HA2 H 4.292 0.030 2 536 57 57 GLY HA3 H 3.503 0.030 2 537 57 57 GLY C C 174.482 0.300 1 538 57 57 GLY CA C 45.150 0.300 1 539 57 57 GLY N N 117.017 0.300 1 540 58 58 ASP H H 8.067 0.030 1 541 58 58 ASP HA H 4.738 0.030 1 542 58 58 ASP HB2 H 2.565 0.030 2 543 58 58 ASP HB3 H 2.385 0.030 2 544 58 58 ASP C C 174.992 0.300 1 545 58 58 ASP CA C 55.694 0.300 1 546 58 58 ASP CB C 41.279 0.300 1 547 58 58 ASP N N 122.720 0.300 1 548 59 59 TYR H H 9.076 0.030 1 549 59 59 TYR HA H 5.267 0.030 1 550 59 59 TYR HB2 H 2.726 0.030 2 551 59 59 TYR HB3 H 2.335 0.030 2 552 59 59 TYR HD1 H 7.067 0.030 1 553 59 59 TYR HD2 H 7.067 0.030 1 554 59 59 TYR HE1 H 6.848 0.030 1 555 59 59 TYR HE2 H 6.848 0.030 1 556 59 59 TYR C C 176.741 0.300 1 557 59 59 TYR CA C 56.205 0.300 1 558 59 59 TYR CB C 39.259 0.300 1 559 59 59 TYR CD1 C 134.140 0.300 1 560 59 59 TYR CD2 C 134.140 0.300 1 561 59 59 TYR CE1 C 118.157 0.300 1 562 59 59 TYR CE2 C 118.157 0.300 1 563 59 59 TYR N N 117.873 0.300 1 564 60 60 ILE H H 8.214 0.030 1 565 60 60 ILE HA H 4.102 0.030 1 566 60 60 ILE HB H 1.617 0.030 1 567 60 60 ILE HG12 H 1.474 0.030 2 568 60 60 ILE HG13 H 0.861 0.030 2 569 60 60 ILE HG2 H 0.778 0.030 1 570 60 60 ILE HD1 H 0.671 0.030 1 571 60 60 ILE C C 175.429 0.300 1 572 60 60 ILE CA C 62.518 0.300 1 573 60 60 ILE CB C 38.705 0.300 1 574 60 60 ILE CG1 C 27.487 0.300 1 575 60 60 ILE CG2 C 17.805 0.300 1 576 60 60 ILE CD1 C 14.371 0.300 1 577 60 60 ILE N N 120.719 0.300 1 578 61 61 VAL H H 8.674 0.030 1 579 61 61 VAL HA H 4.306 0.030 1 580 61 61 VAL HB H 2.001 0.030 1 581 61 61 VAL HG1 H 0.624 0.030 1 582 61 61 VAL HG2 H 0.669 0.030 1 583 61 61 VAL C C 177.396 0.300 1 584 61 61 VAL CA C 62.236 0.300 1 585 61 61 VAL CB C 32.858 0.300 1 586 61 61 VAL CG1 C 21.889 0.300 2 587 61 61 VAL CG2 C 20.055 0.300 2 588 61 61 VAL N N 119.228 0.300 1 589 62 62 SER H H 7.780 0.030 1 590 62 62 SER HA H 5.316 0.030 1 591 62 62 SER HB2 H 3.868 0.030 2 592 62 62 SER HB3 H 3.503 0.030 2 593 62 62 SER C C 173.377 0.300 1 594 62 62 SER CA C 58.586 0.300 1 595 62 62 SER CB C 65.150 0.300 1 596 62 62 SER N N 115.189 0.300 1 597 63 63 ILE H H 8.087 0.030 1 598 63 63 ILE HA H 4.502 0.030 1 599 63 63 ILE HB H 1.608 0.030 1 600 63 63 ILE HG12 H 1.822 0.030 2 601 63 63 ILE HG13 H 0.823 0.030 2 602 63 63 ILE HG2 H 0.729 0.030 1 603 63 63 ILE HD1 H 0.975 0.030 1 604 63 63 ILE C C 174.919 0.300 1 605 63 63 ILE CA C 61.513 0.300 1 606 63 63 ILE CB C 41.953 0.300 1 607 63 63 ILE CG1 C 28.563 0.300 1 608 63 63 ILE CG2 C 17.599 0.300 1 609 63 63 ILE CD1 C 15.084 0.300 1 610 63 63 ILE N N 121.170 0.300 1 611 64 64 GLN H H 9.248 0.030 1 612 64 64 GLN HA H 4.165 0.030 1 613 64 64 GLN HB2 H 2.248 0.030 2 614 64 64 GLN HB3 H 1.599 0.030 2 615 64 64 GLN HG2 H 1.692 0.030 2 616 64 64 GLN HG3 H 1.531 0.030 2 617 64 64 GLN HE21 H 6.984 0.030 2 618 64 64 GLN HE22 H 6.720 0.030 2 619 64 64 GLN C C 175.999 0.300 1 620 64 64 GLN CA C 55.888 0.300 1 621 64 64 GLN CB C 28.527 0.300 1 622 64 64 GLN CG C 33.391 0.300 1 623 64 64 GLN N N 125.662 0.300 1 624 64 64 GLN NE2 N 111.710 0.300 1 625 65 65 GLY H H 8.570 0.030 1 626 65 65 GLY HA2 H 4.143 0.030 2 627 65 65 GLY HA3 H 3.560 0.030 2 628 65 65 GLY C C 174.045 0.300 1 629 65 65 GLY CA C 45.291 0.300 1 630 65 65 GLY N N 104.009 0.300 1 631 66 66 VAL H H 8.345 0.030 1 632 66 66 VAL HA H 3.974 0.030 1 633 66 66 VAL HB H 2.443 0.030 1 634 66 66 VAL HG1 H 0.943 0.030 1 635 66 66 VAL HG2 H 1.071 0.030 1 636 66 66 VAL C C 176.012 0.300 1 637 66 66 VAL CA C 62.571 0.300 1 638 66 66 VAL CB C 31.842 0.300 1 639 66 66 VAL CG1 C 20.989 0.300 1 640 66 66 VAL CG2 C 20.989 0.300 1 641 66 66 VAL N N 124.638 0.300 1 642 67 67 ASP H H 8.793 0.030 1 643 67 67 ASP HA H 4.436 0.030 1 644 67 67 ASP HB2 H 2.863 0.030 1 645 67 67 ASP HB3 H 2.863 0.030 1 646 67 67 ASP C C 177.663 0.300 1 647 67 67 ASP CA C 55.483 0.300 1 648 67 67 ASP CB C 41.143 0.300 1 649 67 67 ASP N N 127.729 0.300 1 650 68 68 CYS H H 8.561 0.030 1 651 68 68 CYS HA H 4.749 0.030 1 652 68 68 CYS HB2 H 2.889 0.030 2 653 68 68 CYS HB3 H 2.403 0.030 2 654 68 68 CYS C C 176.024 0.300 1 655 68 68 CYS CA C 58.604 0.300 1 656 68 68 CYS CB C 28.880 0.300 1 657 68 68 CYS N N 123.495 0.300 1 658 69 69 LYS H H 8.487 0.030 1 659 69 69 LYS HA H 3.653 0.030 1 660 69 69 LYS HB2 H 1.557 0.030 2 661 69 69 LYS HB3 H 1.112 0.030 2 662 69 69 LYS HG2 H 0.791 0.030 1 663 69 69 LYS HG3 H 0.791 0.030 1 664 69 69 LYS HD2 H 1.430 0.030 1 665 69 69 LYS HD3 H 1.430 0.030 1 666 69 69 LYS HE2 H 2.672 0.030 2 667 69 69 LYS HE3 H 2.631 0.030 2 668 69 69 LYS C C 175.696 0.300 1 669 69 69 LYS CA C 61.196 0.300 1 670 69 69 LYS CB C 31.603 0.300 1 671 69 69 LYS CG C 25.120 0.300 1 672 69 69 LYS CD C 28.940 0.300 1 673 69 69 LYS CE C 41.138 0.300 1 674 69 69 LYS N N 123.989 0.300 1 675 70 70 TRP H H 8.354 0.030 1 676 70 70 TRP HA H 4.895 0.030 1 677 70 70 TRP HB2 H 3.651 0.030 2 678 70 70 TRP HB3 H 2.927 0.030 2 679 70 70 TRP HD1 H 7.235 0.030 1 680 70 70 TRP HE1 H 10.110 0.030 1 681 70 70 TRP HE3 H 7.671 0.030 1 682 70 70 TRP HZ2 H 7.492 0.030 1 683 70 70 TRP HZ3 H 7.187 0.030 1 684 70 70 TRP HH2 H 7.245 0.030 1 685 70 70 TRP C C 176.182 0.300 1 686 70 70 TRP CA C 55.060 0.300 1 687 70 70 TRP CB C 28.628 0.300 1 688 70 70 TRP CD1 C 127.728 0.300 1 689 70 70 TRP CE3 C 121.272 0.300 1 690 70 70 TRP CZ2 C 114.434 0.300 1 691 70 70 TRP CZ3 C 121.931 0.300 1 692 70 70 TRP CH2 C 124.488 0.300 1 693 70 70 TRP N N 114.066 0.300 1 694 70 70 TRP NE1 N 128.474 0.300 1 695 71 71 LEU H H 7.137 0.030 1 696 71 71 LEU HA H 4.771 0.030 1 697 71 71 LEU HB2 H 1.790 0.030 2 698 71 71 LEU HB3 H 1.666 0.030 2 699 71 71 LEU HG H 1.780 0.030 1 700 71 71 LEU HD1 H 0.976 0.030 1 701 71 71 LEU HD2 H 0.862 0.030 1 702 71 71 LEU C C 176.194 0.300 1 703 71 71 LEU CA C 54.054 0.300 1 704 71 71 LEU CB C 43.900 0.300 1 705 71 71 LEU CG C 27.318 0.300 1 706 71 71 LEU CD1 C 26.056 0.300 2 707 71 71 LEU CD2 C 22.182 0.300 2 708 71 71 LEU N N 120.444 0.300 1 709 72 72 THR H H 8.112 0.030 1 710 72 72 THR HA H 4.619 0.030 1 711 72 72 THR HB H 4.721 0.030 1 712 72 72 THR HG2 H 1.363 0.030 1 713 72 72 THR C C 176.170 0.300 1 714 72 72 THR CA C 60.176 0.300 1 715 72 72 THR CB C 72.059 0.300 1 716 72 72 THR CG2 C 21.770 0.300 1 717 72 72 THR N N 109.154 0.300 1 718 73 73 VAL H H 8.772 0.030 1 719 73 73 VAL HA H 3.537 0.030 1 720 73 73 VAL HB H 2.172 0.030 1 721 73 73 VAL HG1 H 1.022 0.030 1 722 73 73 VAL HG2 H 1.080 0.030 1 723 73 73 VAL C C 177.833 0.300 1 724 73 73 VAL CA C 67.720 0.300 1 725 73 73 VAL CB C 32.011 0.300 1 726 73 73 VAL CG1 C 21.417 0.300 2 727 73 73 VAL CG2 C 22.822 0.300 2 728 73 73 VAL N N 119.282 0.300 1 729 74 74 SER H H 8.402 0.030 1 730 74 74 SER HA H 4.176 0.030 1 731 74 74 SER HB2 H 3.914 0.030 1 732 74 74 SER HB3 H 3.914 0.030 1 733 74 74 SER C C 177.773 0.300 1 734 74 74 SER CA C 61.584 0.300 1 735 74 74 SER CB C 62.481 0.300 1 736 74 74 SER N N 112.704 0.300 1 737 75 75 GLU H H 7.493 0.030 1 738 75 75 GLU HA H 4.067 0.030 1 739 75 75 GLU HB2 H 2.468 0.030 2 740 75 75 GLU HB3 H 2.112 0.030 2 741 75 75 GLU HG2 H 2.469 0.030 1 742 75 75 GLU HG3 H 2.469 0.030 1 743 75 75 GLU C C 179.545 0.300 1 744 75 75 GLU CA C 58.921 0.300 1 745 75 75 GLU CB C 30.218 0.300 1 746 75 75 GLU CG C 35.978 0.300 1 747 75 75 GLU N N 121.356 0.300 1 748 76 76 VAL H H 8.887 0.030 1 749 76 76 VAL HA H 3.641 0.030 1 750 76 76 VAL HB H 2.019 0.030 1 751 76 76 VAL HG1 H 0.955 0.030 1 752 76 76 VAL HG2 H 1.139 0.030 1 753 76 76 VAL C C 177.821 0.300 1 754 76 76 VAL CA C 67.524 0.300 1 755 76 76 VAL CB C 31.320 0.300 1 756 76 76 VAL CG1 C 22.759 0.300 2 757 76 76 VAL CG2 C 25.026 0.300 2 758 76 76 VAL N N 122.442 0.300 1 759 77 77 MET H H 8.631 0.030 1 760 77 77 MET HA H 4.412 0.030 1 761 77 77 MET HB2 H 2.245 0.030 2 762 77 77 MET HB3 H 2.101 0.030 2 763 77 77 MET HG2 H 2.778 0.030 2 764 77 77 MET HG3 H 2.701 0.030 2 765 77 77 MET HE H 2.047 0.030 1 766 77 77 MET C C 178.525 0.300 1 767 77 77 MET CA C 57.634 0.300 1 768 77 77 MET CB C 30.724 0.300 1 769 77 77 MET CG C 32.402 0.300 1 770 77 77 MET CE C 16.171 0.300 1 771 77 77 MET N N 118.675 0.300 1 772 78 78 LYS H H 7.753 0.030 1 773 78 78 LYS HA H 3.955 0.030 1 774 78 78 LYS HB2 H 1.922 0.030 1 775 78 78 LYS HB3 H 1.922 0.030 1 776 78 78 LYS HG2 H 1.581 0.030 2 777 78 78 LYS HG3 H 1.411 0.030 2 778 78 78 LYS HD2 H 1.697 0.030 1 779 78 78 LYS HD3 H 1.697 0.030 1 780 78 78 LYS HE2 H 2.964 0.030 1 781 78 78 LYS HE3 H 2.964 0.030 1 782 78 78 LYS C C 179.242 0.300 1 783 78 78 LYS CA C 59.855 0.300 1 784 78 78 LYS CB C 32.525 0.300 1 785 78 78 LYS CG C 25.347 0.300 1 786 78 78 LYS CD C 29.562 0.300 1 787 78 78 LYS CE C 42.127 0.300 1 788 78 78 LYS N N 119.166 0.300 1 789 79 79 LEU H H 7.699 0.030 1 790 79 79 LEU HA H 4.071 0.030 1 791 79 79 LEU HB2 H 1.992 0.030 2 792 79 79 LEU HB3 H 1.788 0.030 2 793 79 79 LEU HG H 1.641 0.030 1 794 79 79 LEU HD1 H 0.948 0.030 1 795 79 79 LEU HD2 H 0.984 0.030 1 796 79 79 LEU C C 179.739 0.300 1 797 79 79 LEU CA C 57.863 0.300 1 798 79 79 LEU CB C 42.356 0.300 1 799 79 79 LEU CG C 27.202 0.300 1 800 79 79 LEU CD1 C 26.272 0.300 2 801 79 79 LEU CD2 C 24.325 0.300 2 802 79 79 LEU N N 121.392 0.300 1 803 80 80 LEU H H 8.759 0.030 1 804 80 80 LEU HA H 4.096 0.030 1 805 80 80 LEU HB2 H 2.075 0.030 2 806 80 80 LEU HB3 H 1.617 0.030 2 807 80 80 LEU HG H 1.854 0.030 1 808 80 80 LEU HD1 H 1.129 0.030 1 809 80 80 LEU HD2 H 1.139 0.030 1 810 80 80 LEU C C 178.805 0.300 1 811 80 80 LEU CA C 59.274 0.300 1 812 80 80 LEU CB C 42.292 0.300 1 813 80 80 LEU CG C 27.615 0.300 1 814 80 80 LEU CD1 C 25.984 0.300 2 815 80 80 LEU CD2 C 24.984 0.300 2 816 80 80 LEU N N 120.082 0.300 1 817 81 81 LYS H H 8.252 0.030 1 818 81 81 LYS HA H 3.928 0.030 1 819 81 81 LYS HB2 H 1.934 0.030 2 820 81 81 LYS HB3 H 1.905 0.030 2 821 81 81 LYS HG2 H 1.687 0.030 2 822 81 81 LYS HG3 H 1.405 0.030 2 823 81 81 LYS HD2 H 1.687 0.030 1 824 81 81 LYS HD3 H 1.687 0.030 1 825 81 81 LYS HE2 H 2.981 0.030 1 826 81 81 LYS HE3 H 2.981 0.030 1 827 81 81 LYS C C 179.557 0.300 1 828 81 81 LYS CA C 59.396 0.300 1 829 81 81 LYS CB C 31.964 0.300 1 830 81 81 LYS CG C 26.107 0.300 1 831 81 81 LYS CD C 29.352 0.300 1 832 81 81 LYS CE C 42.127 0.300 1 833 81 81 LYS N N 115.348 0.300 1 834 82 82 SER H H 7.846 0.030 1 835 82 82 SER HA H 4.267 0.030 1 836 82 82 SER HB2 H 3.817 0.030 2 837 82 82 SER HB3 H 3.764 0.030 2 838 82 82 SER C C 174.482 0.300 1 839 82 82 SER CA C 60.984 0.300 1 840 82 82 SER CB C 62.470 0.300 1 841 82 82 SER N N 117.271 0.300 1 842 83 83 PHE H H 7.470 0.030 1 843 83 83 PHE HA H 4.794 0.030 1 844 83 83 PHE HB2 H 3.476 0.030 2 845 83 83 PHE HB3 H 2.659 0.030 2 846 83 83 PHE HD1 H 7.226 0.030 1 847 83 83 PHE HD2 H 7.226 0.030 1 848 83 83 PHE HE1 H 7.174 0.030 1 849 83 83 PHE HE2 H 7.174 0.030 1 850 83 83 PHE HZ H 7.233 0.030 1 851 83 83 PHE C C 174.494 0.300 1 852 83 83 PHE CA C 57.070 0.300 1 853 83 83 PHE CB C 39.778 0.300 1 854 83 83 PHE CD1 C 132.114 0.300 1 855 83 83 PHE CD2 C 132.114 0.300 1 856 83 83 PHE CE1 C 130.919 0.300 1 857 83 83 PHE CE2 C 130.919 0.300 1 858 83 83 PHE CZ C 129.318 0.300 1 859 83 83 PHE N N 121.017 0.300 1 860 84 84 GLY H H 7.515 0.030 1 861 84 84 GLY HA2 H 3.880 0.030 2 862 84 84 GLY HA3 H 3.619 0.030 2 863 84 84 GLY C C 175.198 0.300 1 864 84 84 GLY CA C 47.777 0.300 1 865 84 84 GLY N N 105.037 0.300 1 866 85 85 GLY H H 9.224 0.030 1 867 85 85 GLY HA2 H 4.288 0.030 2 868 85 85 GLY HA3 H 3.775 0.030 2 869 85 85 GLY C C 173.923 0.300 1 870 85 85 GLY CA C 45.485 0.300 1 871 85 85 GLY N N 114.156 0.300 1 872 86 86 GLU H H 8.494 0.030 1 873 86 86 GLU HA H 4.693 0.030 1 874 86 86 GLU HB2 H 2.243 0.030 2 875 86 86 GLU HB3 H 2.123 0.030 2 876 86 86 GLU HG2 H 2.369 0.030 1 877 86 86 GLU HG3 H 2.369 0.030 1 878 86 86 GLU C C 174.457 0.300 1 879 86 86 GLU CA C 54.107 0.300 1 880 86 86 GLU CB C 30.789 0.300 1 881 86 86 GLU CG C 33.226 0.300 1 882 86 86 GLU N N 118.864 0.300 1 883 87 87 GLU H H 8.417 0.030 1 884 87 87 GLU HA H 4.490 0.030 1 885 87 87 GLU HB2 H 1.863 0.030 1 886 87 87 GLU HB3 H 1.863 0.030 1 887 87 87 GLU HG2 H 2.192 0.030 2 888 87 87 GLU HG3 H 2.129 0.030 2 889 87 87 GLU C C 175.854 0.300 1 890 87 87 GLU CA C 55.765 0.300 1 891 87 87 GLU CB C 28.858 0.300 1 892 87 87 GLU CG C 34.380 0.300 1 893 87 87 GLU N N 121.286 0.300 1 894 88 88 VAL H H 8.587 0.030 1 895 88 88 VAL HA H 4.434 0.030 1 896 88 88 VAL HB H 1.451 0.030 1 897 88 88 VAL HG1 H 0.385 0.030 1 898 88 88 VAL HG2 H 0.164 0.030 1 899 88 88 VAL C C 173.790 0.300 1 900 88 88 VAL CA C 58.428 0.300 1 901 88 88 VAL CB C 35.472 0.300 1 902 88 88 VAL CG1 C 21.935 0.300 2 903 88 88 VAL CG2 C 18.885 0.300 2 904 88 88 VAL N N 120.003 0.300 1 905 89 89 GLU H H 7.904 0.030 1 906 89 89 GLU HA H 4.827 0.030 1 907 89 89 GLU HB2 H 1.932 0.030 2 908 89 89 GLU HB3 H 1.680 0.030 2 909 89 89 GLU HG2 H 1.891 0.030 2 910 89 89 GLU HG3 H 1.696 0.030 2 911 89 89 GLU C C 175.198 0.300 1 912 89 89 GLU CA C 54.037 0.300 1 913 89 89 GLU CB C 30.710 0.300 1 914 89 89 GLU CG C 35.383 0.300 1 915 89 89 GLU N N 118.898 0.300 1 916 90 90 MET H H 9.340 0.030 1 917 90 90 MET HA H 5.194 0.030 1 918 90 90 MET HB2 H 2.230 0.030 2 919 90 90 MET HB3 H 1.916 0.030 2 920 90 90 MET HG2 H 2.584 0.030 2 921 90 90 MET HG3 H 2.201 0.030 2 922 90 90 MET HE H 1.659 0.030 1 923 90 90 MET C C 174.312 0.300 1 924 90 90 MET CA C 53.797 0.300 1 925 90 90 MET CB C 38.148 0.300 1 926 90 90 MET CG C 31.660 0.300 1 927 90 90 MET CE C 16.408 0.300 1 928 90 90 MET N N 129.830 0.300 1 929 91 91 LYS H H 8.780 0.030 1 930 91 91 LYS HA H 5.519 0.030 1 931 91 91 LYS HB2 H 1.930 0.030 2 932 91 91 LYS HB3 H 1.300 0.030 2 933 91 91 LYS HG2 H 1.350 0.030 2 934 91 91 LYS HG3 H 1.052 0.030 2 935 91 91 LYS HD2 H 1.439 0.030 1 936 91 91 LYS HD3 H 1.439 0.030 1 937 91 91 LYS HE2 H 2.797 0.030 1 938 91 91 LYS HE3 H 2.797 0.030 1 939 91 91 LYS C C 176.242 0.300 1 940 91 91 LYS CA C 55.024 0.300 1 941 91 91 LYS CB C 34.139 0.300 1 942 91 91 LYS CG C 25.818 0.300 1 943 91 91 LYS CD C 29.320 0.300 1 944 91 91 LYS CE C 42.127 0.300 1 945 91 91 LYS N N 124.831 0.300 1 946 92 92 VAL H H 8.798 0.030 1 947 92 92 VAL HA H 5.755 0.030 1 948 92 92 VAL HB H 2.130 0.030 1 949 92 92 VAL HG1 H 0.744 0.030 1 950 92 92 VAL HG2 H 0.825 0.030 1 951 92 92 VAL C C 174.907 0.300 1 952 92 92 VAL CA C 57.704 0.300 1 953 92 92 VAL CB C 36.471 0.300 1 954 92 92 VAL CG1 C 21.964 0.300 2 955 92 92 VAL CG2 C 18.015 0.300 2 956 92 92 VAL N N 115.327 0.300 1 957 93 93 VAL H H 8.823 0.030 1 958 93 93 VAL HA H 4.558 0.030 1 959 93 93 VAL HB H 2.223 0.030 1 960 93 93 VAL HG1 H 0.757 0.030 1 961 93 93 VAL HG2 H 0.519 0.030 1 962 93 93 VAL C C 174.360 0.300 1 963 93 93 VAL CA C 59.626 0.300 1 964 93 93 VAL CB C 36.440 0.300 1 965 93 93 VAL CG1 C 22.296 0.300 2 966 93 93 VAL CG2 C 20.437 0.300 2 967 93 93 VAL N N 113.074 0.300 1 968 94 94 SER H H 8.459 0.030 1 969 94 94 SER HA H 5.372 0.030 1 970 94 94 SER HB2 H 4.007 0.030 2 971 94 94 SER HB3 H 3.710 0.030 2 972 94 94 SER C C 173.595 0.300 1 973 94 94 SER CA C 56.629 0.300 1 974 94 94 SER CB C 65.367 0.300 1 975 94 94 SER N N 115.494 0.300 1 976 95 95 LEU H H 8.696 0.030 1 977 95 95 LEU HA H 4.433 0.030 1 978 95 95 LEU HB2 H 1.682 0.030 2 979 95 95 LEU HB3 H 1.434 0.030 2 980 95 95 LEU HG H 1.340 0.030 1 981 95 95 LEU HD1 H 0.591 0.030 1 982 95 95 LEU HD2 H 0.356 0.030 1 983 95 95 LEU C C 177.226 0.300 1 984 95 95 LEU CA C 55.060 0.300 1 985 95 95 LEU CB C 42.704 0.300 1 986 95 95 LEU CG C 26.981 0.300 1 987 95 95 LEU CD1 C 24.918 0.300 2 988 95 95 LEU CD2 C 23.666 0.300 2 989 95 95 LEU N N 124.674 0.300 1 990 96 96 LEU H H 8.619 0.030 1 991 96 96 LEU HA H 4.388 0.030 1 992 96 96 LEU HB2 H 1.503 0.030 2 993 96 96 LEU HB3 H 1.428 0.030 2 994 96 96 LEU HG H 1.491 0.030 1 995 96 96 LEU HD1 H 0.786 0.030 1 996 96 96 LEU HD2 H 0.808 0.030 1 997 96 96 LEU C C 176.716 0.300 1 998 96 96 LEU CA C 54.777 0.300 1 999 96 96 LEU CB C 42.254 0.300 1 1000 96 96 LEU CG C 27.000 0.300 1 1001 96 96 LEU CD1 C 25.396 0.300 2 1002 96 96 LEU CD2 C 23.041 0.300 2 1003 96 96 LEU N N 126.706 0.300 1 1004 97 97 ASP H H 8.262 0.030 1 1005 97 97 ASP HA H 4.679 0.030 1 1006 97 97 ASP HB2 H 2.753 0.030 2 1007 97 97 ASP HB3 H 2.666 0.030 2 1008 97 97 ASP C C 176.206 0.300 1 1009 97 97 ASP CA C 53.807 0.300 1 1010 97 97 ASP CB C 41.084 0.300 1 1011 97 97 ASP N N 120.383 0.300 1 1012 98 98 SER H H 8.436 0.030 1 1013 98 98 SER HA H 4.480 0.030 1 1014 98 98 SER HB2 H 3.942 0.030 2 1015 98 98 SER HB3 H 3.862 0.030 2 1016 98 98 SER C C 175.186 0.300 1 1017 98 98 SER CA C 58.692 0.300 1 1018 98 98 SER CB C 63.803 0.300 1 1019 98 98 SER N N 116.887 0.300 1 1020 99 99 THR H H 8.283 0.030 1 1021 99 99 THR HA H 4.372 0.030 1 1022 99 99 THR HB H 4.313 0.030 1 1023 99 99 THR HG2 H 1.235 0.030 1 1024 99 99 THR CA C 62.580 0.300 1 1025 99 99 THR CB C 69.671 0.300 1 1026 99 99 THR CG2 C 21.693 0.300 1 1027 99 99 THR N N 117.711 0.300 1 1028 100 100 SER H H 8.307 0.030 1 1029 100 100 SER HA H 4.477 0.030 1 1030 100 100 SER HB2 H 3.935 0.030 1 1031 100 100 SER HB3 H 3.935 0.030 1 1032 100 100 SER CA C 58.691 0.300 1 1033 100 100 SER N N 115.480 0.300 1 1034 101 101 SER HA H 4.434 0.030 1 1035 101 101 SER HB2 H 3.884 0.030 1 1036 101 101 SER HB3 H 3.884 0.030 1 1037 101 101 SER C C 174.700 0.300 1 1038 101 101 SER CA C 58.657 0.300 1 1039 101 101 SER CB C 63.638 0.300 1 1040 102 102 MET H H 8.197 0.030 1 1041 102 102 MET HA H 4.434 0.030 1 1042 102 102 MET HB2 H 2.039 0.030 2 1043 102 102 MET HB3 H 1.970 0.030 2 1044 102 102 MET HG2 H 2.565 0.030 2 1045 102 102 MET HG3 H 2.487 0.030 2 1046 102 102 MET HE H 2.094 0.030 1 1047 102 102 MET C C 176.133 0.300 1 1048 102 102 MET CA C 55.800 0.300 1 1049 102 102 MET CB C 32.773 0.300 1 1050 102 102 MET CG C 31.990 0.300 1 1051 102 102 MET CE C 17.007 0.300 1 1052 102 102 MET N N 121.360 0.300 1 1053 103 103 HIS H H 8.429 0.030 1 1054 103 103 HIS HA H 4.715 0.030 1 1055 103 103 HIS HB2 H 3.306 0.030 2 1056 103 103 HIS HB3 H 3.186 0.030 2 1057 103 103 HIS C C 174.142 0.300 1 1058 103 103 HIS CA C 55.289 0.300 1 1059 103 103 HIS CB C 28.850 0.300 1 1060 103 103 HIS N N 118.965 0.300 1 1061 104 104 ASN H H 8.436 0.030 1 1062 104 104 ASN HA H 4.704 0.030 1 1063 104 104 ASN HB2 H 2.850 0.030 2 1064 104 104 ASN HB3 H 2.791 0.030 2 1065 104 104 ASN C C 175.186 0.300 1 1066 104 104 ASN CA C 53.437 0.300 1 1067 104 104 ASN CB C 38.913 0.300 1 1068 104 104 ASN N N 119.990 0.300 1 1069 105 105 LYS H H 8.404 0.030 1 1070 105 105 LYS HA H 4.388 0.030 1 1071 105 105 LYS HB2 H 1.903 0.030 2 1072 105 105 LYS HB3 H 1.800 0.030 2 1073 105 105 LYS HG2 H 1.460 0.030 1 1074 105 105 LYS HG3 H 1.460 0.030 1 1075 105 105 LYS HD2 H 1.700 0.030 1 1076 105 105 LYS HD3 H 1.700 0.030 1 1077 105 105 LYS HE2 H 3.031 0.030 1 1078 105 105 LYS HE3 H 3.031 0.030 1 1079 105 105 LYS C C 176.534 0.300 1 1080 105 105 LYS CA C 56.593 0.300 1 1081 105 105 LYS CB C 33.062 0.300 1 1082 105 105 LYS CG C 24.655 0.300 1 1083 105 105 LYS CD C 29.105 0.300 1 1084 105 105 LYS CE C 42.374 0.300 1 1085 105 105 LYS N N 122.037 0.300 1 1086 106 106 SER H H 8.349 0.030 1 1087 106 106 SER HA H 4.520 0.030 1 1088 106 106 SER HB2 H 3.889 0.030 1 1089 106 106 SER HB3 H 3.889 0.030 1 1090 106 106 SER C C 174.457 0.300 1 1091 106 106 SER CA C 58.339 0.300 1 1092 106 106 SER CB C 63.968 0.300 1 1093 106 106 SER N N 116.945 0.300 1 stop_ save_