data_10124 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the second PDZ domain of human membrane associated guanylate kinase inverted-2 (MAGI-2) ; _BMRB_accession_number 10124 _BMRB_flat_file_name bmr10124.str _Entry_type new _Submission_date 2007-04-02 _Accession_date 2007-04-03 _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 Nameki 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" 498 "13C chemical shifts" 366 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-09-02 original author . stop_ 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 membrane associated guanylate kinase inverted-2 (MAGI-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 Nameki N. . . 2 Koshiba S. . . 3 Kigawa T. . . 4 Yokoyama S. . . stop_ _Journal_abbreviation 'Not known' _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 'MEMBRANE ASSOCIATED GUANYLATE KINASE INVERTED-2 (MAGI-2)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'MEMBRANE ASSOCIATED GUANYLATE KINASE INVERTED-2 (MAGI-2)' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'PDZ domain' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; GSSGSSGQAELMTLTIVKGA QGFGFTIADSPTGQRVKQIL DIQGCPGLCEGDLIVEINQQ NVQNLSHTEVVDILKDCPIG SETSLIIHRGSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 GLN 9 ALA 10 GLU 11 LEU 12 MET 13 THR 14 LEU 15 THR 16 ILE 17 VAL 18 LYS 19 GLY 20 ALA 21 GLN 22 GLY 23 PHE 24 GLY 25 PHE 26 THR 27 ILE 28 ALA 29 ASP 30 SER 31 PRO 32 THR 33 GLY 34 GLN 35 ARG 36 VAL 37 LYS 38 GLN 39 ILE 40 LEU 41 ASP 42 ILE 43 GLN 44 GLY 45 CYS 46 PRO 47 GLY 48 LEU 49 CYS 50 GLU 51 GLY 52 ASP 53 LEU 54 ILE 55 VAL 56 GLU 57 ILE 58 ASN 59 GLN 60 GLN 61 ASN 62 VAL 63 GLN 64 ASN 65 LEU 66 SER 67 HIS 68 THR 69 GLU 70 VAL 71 VAL 72 ASP 73 ILE 74 LEU 75 LYS 76 ASP 77 CYS 78 PRO 79 ILE 80 GLY 81 SER 82 GLU 83 THR 84 SER 85 LEU 86 ILE 87 ILE 88 HIS 89 ARG 90 GLY 91 SER 92 GLY 93 PRO 94 SER 95 SER 96 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-23 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1UJV "Solution Structure Of The Second Pdz Domain Of Human Membrane Associated Guanylate Kinase Inverted-2 (Magi-2)" 100.00 96 100.00 100.00 5.18e-60 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 P021030-28 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 1.3 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM . NaCl 100 mM . d-DTT 1 mM . NaN3 0.02 % . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name XWINNMR _Version 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 'Johnson, B.A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name Kujira _Version 0.811 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 'structure solution' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name OPALp _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, R.' . . 'Billeter, M.' . . 'Guntert, P.' . . stop_ loop_ _Task refinement 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_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 13C-separated NOESY' '3D 15N-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'MEMBRANE ASSOCIATED GUANYLATE KINASE INVERTED-2 (MAGI-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 7 7 GLY HA2 H 3.984 0.030 1 2 7 7 GLY HA3 H 3.984 0.030 1 3 7 7 GLY CA C 45.483 0.300 1 4 8 8 GLN H H 8.179 0.030 1 5 8 8 GLN HA H 4.357 0.030 1 6 8 8 GLN HB2 H 1.987 0.030 2 7 8 8 GLN HB3 H 2.121 0.030 2 8 8 8 GLN HG2 H 2.335 0.030 1 9 8 8 GLN HG3 H 2.335 0.030 1 10 8 8 GLN HE21 H 7.563 0.030 2 11 8 8 GLN HE22 H 6.866 0.030 2 12 8 8 GLN C C 175.574 0.300 1 13 8 8 GLN CA C 55.681 0.300 1 14 8 8 GLN CB C 29.597 0.300 1 15 8 8 GLN CG C 33.805 0.300 1 16 8 8 GLN N N 119.943 0.300 1 17 8 8 GLN NE2 N 112.428 0.300 1 18 9 9 ALA H H 8.303 0.030 1 19 9 9 ALA HA H 4.383 0.030 1 20 9 9 ALA HB H 1.256 0.030 1 21 9 9 ALA C C 177.211 0.300 1 22 9 9 ALA CA C 52.435 0.300 1 23 9 9 ALA CB C 19.555 0.300 1 24 9 9 ALA N N 125.125 0.300 1 25 10 10 GLU H H 8.437 0.030 1 26 10 10 GLU HA H 4.363 0.030 1 27 10 10 GLU HB2 H 1.917 0.030 2 28 10 10 GLU HB3 H 2.016 0.030 2 29 10 10 GLU HG2 H 2.230 0.030 1 30 10 10 GLU HG3 H 2.230 0.030 1 31 10 10 GLU C C 175.209 0.300 1 32 10 10 GLU CA C 56.507 0.300 1 33 10 10 GLU CB C 30.834 0.300 1 34 10 10 GLU CG C 36.425 0.300 1 35 10 10 GLU N N 119.848 0.300 1 36 11 11 LEU H H 8.002 0.030 1 37 11 11 LEU HA H 5.223 0.030 1 38 11 11 LEU HB2 H 1.406 0.030 2 39 11 11 LEU HB3 H 1.636 0.030 2 40 11 11 LEU HG H 1.606 0.030 1 41 11 11 LEU HD1 H 0.827 0.030 1 42 11 11 LEU HD2 H 0.860 0.030 1 43 11 11 LEU C C 177.175 0.300 1 44 11 11 LEU CA C 54.131 0.300 1 45 11 11 LEU CB C 43.293 0.300 1 46 11 11 LEU CG C 27.090 0.300 1 47 11 11 LEU CD1 C 24.060 0.300 2 48 11 11 LEU CD2 C 25.452 0.300 2 49 11 11 LEU N N 123.073 0.300 1 50 12 12 MET H H 9.007 0.030 1 51 12 12 MET HA H 4.776 0.030 1 52 12 12 MET HB2 H 1.770 0.030 2 53 12 12 MET HB3 H 1.978 0.030 2 54 12 12 MET HG2 H 2.368 0.030 1 55 12 12 MET HG3 H 2.368 0.030 1 56 12 12 MET HE H 2.024 0.030 1 57 12 12 MET C C 174.038 0.300 1 58 12 12 MET CA C 54.850 0.300 1 59 12 12 MET CB C 35.964 0.300 1 60 12 12 MET CG C 31.839 0.300 1 61 12 12 MET CE C 17.379 0.300 1 62 12 12 MET N N 121.866 0.300 1 63 13 13 THR H H 8.464 0.030 1 64 13 13 THR HA H 5.050 0.030 1 65 13 13 THR HB H 4.027 0.030 1 66 13 13 THR HG2 H 1.123 0.030 1 67 13 13 THR C C 173.961 0.300 1 68 13 13 THR CA C 61.464 0.300 1 69 13 13 THR CB C 69.659 0.300 1 70 13 13 THR CG2 C 21.030 0.300 1 71 13 13 THR N N 118.034 0.300 1 72 14 14 LEU H H 9.303 0.030 1 73 14 14 LEU HA H 4.798 0.030 1 74 14 14 LEU HB2 H 1.526 0.030 1 75 14 14 LEU HB3 H 1.526 0.030 1 76 14 14 LEU HG H 1.430 0.030 1 77 14 14 LEU HD1 H 0.666 0.030 1 78 14 14 LEU HD2 H 0.827 0.030 1 79 14 14 LEU C C 175.566 0.300 1 80 14 14 LEU CA C 53.829 0.300 1 81 14 14 LEU CB C 45.555 0.300 1 82 14 14 LEU CG C 26.926 0.300 1 83 14 14 LEU CD1 C 27.008 0.300 2 84 14 14 LEU CD2 C 23.896 0.300 2 85 14 14 LEU N N 127.882 0.300 1 86 15 15 THR H H 8.326 0.030 1 87 15 15 THR HA H 5.133 0.030 1 88 15 15 THR HB H 3.917 0.030 1 89 15 15 THR HG2 H 1.102 0.030 1 90 15 15 THR C C 174.207 0.300 1 91 15 15 THR CA C 61.462 0.300 1 92 15 15 THR CB C 70.365 0.300 1 93 15 15 THR CG2 C 21.849 0.300 1 94 15 15 THR N N 116.770 0.300 1 95 16 16 ILE H H 9.142 0.030 1 96 16 16 ILE HA H 4.960 0.030 1 97 16 16 ILE HB H 2.003 0.030 1 98 16 16 ILE HG12 H 1.507 0.030 2 99 16 16 ILE HG13 H 1.075 0.030 2 100 16 16 ILE HG2 H 1.037 0.030 1 101 16 16 ILE HD1 H 0.557 0.030 1 102 16 16 ILE C C 174.696 0.300 1 103 16 16 ILE CA C 59.366 0.300 1 104 16 16 ILE CB C 41.558 0.300 1 105 16 16 ILE CG1 C 26.598 0.300 1 106 16 16 ILE CG2 C 18.409 0.300 1 107 16 16 ILE CD1 C 13.660 0.300 1 108 16 16 ILE N N 123.265 0.300 1 109 17 17 VAL H H 9.152 0.030 1 110 17 17 VAL HA H 4.723 0.030 1 111 17 17 VAL HB H 2.018 0.030 1 112 17 17 VAL HG1 H 0.749 0.030 1 113 17 17 VAL HG2 H 0.947 0.030 1 114 17 17 VAL C C 175.953 0.300 1 115 17 17 VAL CA C 61.364 0.300 1 116 17 17 VAL CB C 33.678 0.300 1 117 17 17 VAL CG1 C 20.784 0.300 2 118 17 17 VAL CG2 C 21.585 0.300 2 119 17 17 VAL N N 125.487 0.300 1 120 18 18 LYS H H 8.103 0.030 1 121 18 18 LYS HA H 3.493 0.030 1 122 18 18 LYS HB2 H 1.596 0.030 2 123 18 18 LYS HB3 H 0.903 0.030 2 124 18 18 LYS HG2 H -0.158 0.030 2 125 18 18 LYS HG3 H 1.368 0.030 2 126 18 18 LYS HD2 H 1.236 0.030 2 127 18 18 LYS HD3 H 0.961 0.030 2 128 18 18 LYS HE2 H 2.337 0.030 2 129 18 18 LYS HE3 H 2.402 0.030 2 130 18 18 LYS C C 176.236 0.300 1 131 18 18 LYS CA C 57.650 0.300 1 132 18 18 LYS CB C 32.318 0.300 1 133 18 18 LYS CG C 24.715 0.300 1 134 18 18 LYS CD C 29.219 0.300 1 135 18 18 LYS CE C 42.321 0.300 1 136 18 18 LYS N N 129.939 0.300 1 137 19 19 GLY H H 7.678 0.030 1 138 19 19 GLY HA2 H 3.947 0.030 2 139 19 19 GLY HA3 H 4.450 0.030 2 140 19 19 GLY C C 174.261 0.300 1 141 19 19 GLY CA C 44.313 0.300 1 142 19 19 GLY N N 116.986 0.300 1 143 20 20 ALA H H 8.640 0.030 1 144 20 20 ALA HA H 3.977 0.030 1 145 20 20 ALA HB H 1.446 0.030 1 146 20 20 ALA C C 179.273 0.300 1 147 20 20 ALA CA C 54.933 0.300 1 148 20 20 ALA CB C 18.570 0.300 1 149 20 20 ALA N N 121.161 0.300 1 150 21 21 GLN H H 8.631 0.030 1 151 21 21 GLN HA H 4.497 0.030 1 152 21 21 GLN HB2 H 1.946 0.030 2 153 21 21 GLN HB3 H 2.328 0.030 2 154 21 21 GLN HG2 H 2.348 0.030 1 155 21 21 GLN HG3 H 2.348 0.030 1 156 21 21 GLN HE21 H 7.515 0.030 2 157 21 21 GLN HE22 H 6.852 0.030 2 158 21 21 GLN C C 175.868 0.300 1 159 21 21 GLN CA C 54.855 0.300 1 160 21 21 GLN CB C 28.196 0.300 1 161 21 21 GLN CG C 34.132 0.300 1 162 21 21 GLN N N 113.835 0.300 1 163 21 21 GLN NE2 N 112.254 0.300 1 164 22 22 GLY H H 7.640 0.030 1 165 22 22 GLY HA2 H 4.566 0.030 2 166 22 22 GLY HA3 H 3.277 0.030 2 167 22 22 GLY C C 174.765 0.300 1 168 22 22 GLY CA C 44.108 0.300 1 169 22 22 GLY N N 107.791 0.300 1 170 23 23 PHE H H 9.012 0.030 1 171 23 23 PHE HA H 4.675 0.030 1 172 23 23 PHE HB2 H 3.026 0.030 2 173 23 23 PHE HB3 H 2.447 0.030 2 174 23 23 PHE HD1 H 7.343 0.030 1 175 23 23 PHE HD2 H 7.343 0.030 1 176 23 23 PHE HE1 H 7.525 0.030 1 177 23 23 PHE HE2 H 7.525 0.030 1 178 23 23 PHE HZ H 7.551 0.030 1 179 23 23 PHE C C 177.233 0.300 1 180 23 23 PHE CA C 59.981 0.300 1 181 23 23 PHE CB C 40.683 0.300 1 182 23 23 PHE CD1 C 131.415 0.300 1 183 23 23 PHE CD2 C 131.415 0.300 1 184 23 23 PHE CE1 C 132.346 0.300 1 185 23 23 PHE CE2 C 132.346 0.300 1 186 23 23 PHE CZ C 129.756 0.300 1 187 23 23 PHE N N 119.214 0.300 1 188 24 24 GLY H H 9.052 0.030 1 189 24 24 GLY HA2 H 4.225 0.030 1 190 24 24 GLY HA3 H 4.225 0.030 1 191 24 24 GLY C C 173.292 0.300 1 192 24 24 GLY CA C 46.363 0.300 1 193 24 24 GLY N N 106.169 0.300 1 194 25 25 PHE H H 7.115 0.030 1 195 25 25 PHE HA H 5.635 0.030 1 196 25 25 PHE HB2 H 3.234 0.030 1 197 25 25 PHE HB3 H 3.234 0.030 1 198 25 25 PHE HD1 H 7.097 0.030 1 199 25 25 PHE HD2 H 7.097 0.030 1 200 25 25 PHE HE1 H 6.779 0.030 1 201 25 25 PHE HE2 H 6.779 0.030 1 202 25 25 PHE HZ H 6.460 0.030 1 203 25 25 PHE C C 173.035 0.300 1 204 25 25 PHE CA C 55.010 0.300 1 205 25 25 PHE CB C 41.962 0.300 1 206 25 25 PHE CD1 C 133.015 0.300 1 207 25 25 PHE CD2 C 133.015 0.300 1 208 25 25 PHE CE1 C 130.248 0.300 1 209 25 25 PHE CE2 C 130.248 0.300 1 210 25 25 PHE CZ C 128.003 0.300 1 211 25 25 PHE N N 113.733 0.300 1 212 26 26 THR H H 9.097 0.030 1 213 26 26 THR HA H 4.821 0.030 1 214 26 26 THR HB H 4.515 0.030 1 215 26 26 THR HG2 H 1.231 0.030 1 216 26 26 THR C C 175.310 0.300 1 217 26 26 THR CA C 59.151 0.300 1 218 26 26 THR CB C 71.814 0.300 1 219 26 26 THR CG2 C 22.505 0.300 1 220 26 26 THR N N 112.361 0.300 1 221 27 27 ILE H H 8.839 0.030 1 222 27 27 ILE HA H 5.538 0.030 1 223 27 27 ILE HB H 1.868 0.030 1 224 27 27 ILE HG12 H 1.139 0.030 2 225 27 27 ILE HG13 H 1.469 0.030 2 226 27 27 ILE HG2 H 0.938 0.030 1 227 27 27 ILE HD1 H 0.747 0.030 1 228 27 27 ILE C C 174.574 0.300 1 229 27 27 ILE CA C 59.350 0.300 1 230 27 27 ILE CB C 42.668 0.300 1 231 27 27 ILE CG1 C 25.452 0.300 1 232 27 27 ILE CG2 C 18.819 0.300 1 233 27 27 ILE CD1 C 14.315 0.300 1 234 27 27 ILE N N 114.686 0.300 1 235 28 28 ALA H H 9.480 0.030 1 236 28 28 ALA HA H 4.716 0.030 1 237 28 28 ALA HB H 1.384 0.030 1 238 28 28 ALA C C 175.034 0.300 1 239 28 28 ALA CA C 50.614 0.300 1 240 28 28 ALA CB C 23.168 0.300 1 241 28 28 ALA N N 123.722 0.300 1 242 29 29 ASP H H 8.287 0.030 1 243 29 29 ASP HA H 4.814 0.030 1 244 29 29 ASP HB2 H 2.488 0.030 2 245 29 29 ASP HB3 H 2.276 0.030 2 246 29 29 ASP C C 175.598 0.300 1 247 29 29 ASP CA C 54.960 0.300 1 248 29 29 ASP CB C 42.861 0.300 1 249 29 29 ASP N N 120.363 0.300 1 250 30 30 SER H H 8.011 0.030 1 251 30 30 SER HA H 5.091 0.030 1 252 30 30 SER HB2 H 3.919 0.030 2 253 30 30 SER HB3 H 4.348 0.030 2 254 30 30 SER C C 173.175 0.300 1 255 30 30 SER CA C 57.942 0.300 1 256 30 30 SER CB C 66.357 0.300 1 257 30 30 SER N N 122.533 0.300 1 258 31 31 PRO HA H 4.512 0.030 1 259 31 31 PRO HB2 H 1.990 0.030 2 260 31 31 PRO HB3 H 2.547 0.030 2 261 31 31 PRO HG2 H 2.174 0.030 2 262 31 31 PRO HG3 H 2.056 0.030 2 263 31 31 PRO HD2 H 3.981 0.030 2 264 31 31 PRO HD3 H 3.874 0.030 2 265 31 31 PRO CA C 65.162 0.300 1 266 31 31 PRO CB C 32.594 0.300 1 267 31 31 PRO CG C 27.745 0.300 1 268 31 31 PRO CD C 50.674 0.300 1 269 32 32 THR H H 7.648 0.030 1 270 32 32 THR HA H 4.577 0.030 1 271 32 32 THR HB H 4.478 0.030 1 272 32 32 THR HG2 H 1.185 0.030 1 273 32 32 THR C C 172.832 0.300 1 274 32 32 THR CA C 60.231 0.300 1 275 32 32 THR CB C 69.408 0.300 1 276 32 32 THR CG2 C 22.601 0.300 1 277 32 32 THR N N 103.978 0.300 1 278 33 33 GLY H H 7.410 0.030 1 279 33 33 GLY HA2 H 4.845 0.030 2 280 33 33 GLY HA3 H 4.058 0.030 2 281 33 33 GLY C C 174.152 0.300 1 282 33 33 GLY CA C 44.101 0.300 1 283 33 33 GLY N N 108.173 0.300 1 284 34 34 GLN H H 9.560 0.030 1 285 34 34 GLN HA H 4.738 0.030 1 286 34 34 GLN HB2 H 2.035 0.030 1 287 34 34 GLN HB3 H 2.035 0.030 1 288 34 34 GLN HG2 H 1.994 0.030 2 289 34 34 GLN HG3 H 2.827 0.030 2 290 34 34 GLN HE21 H 8.092 0.030 2 291 34 34 GLN HE22 H 7.886 0.030 2 292 34 34 GLN C C 174.942 0.300 1 293 34 34 GLN CA C 54.442 0.300 1 294 34 34 GLN CB C 28.443 0.300 1 295 34 34 GLN CG C 33.559 0.300 1 296 34 34 GLN N N 119.269 0.300 1 297 34 34 GLN NE2 N 116.000 0.300 1 298 35 35 ARG H H 8.872 0.030 1 299 35 35 ARG HA H 5.627 0.030 1 300 35 35 ARG HB2 H 1.537 0.030 2 301 35 35 ARG HB3 H 1.407 0.030 2 302 35 35 ARG HG2 H 1.327 0.030 2 303 35 35 ARG HG3 H 1.556 0.030 2 304 35 35 ARG HD2 H 3.076 0.030 2 305 35 35 ARG HD3 H 3.147 0.030 2 306 35 35 ARG HE H 6.521 0.030 1 307 35 35 ARG C C 177.177 0.300 1 308 35 35 ARG CA C 52.999 0.300 1 309 35 35 ARG CB C 34.336 0.300 1 310 35 35 ARG CG C 29.301 0.300 1 311 35 35 ARG CD C 43.549 0.300 1 312 35 35 ARG N N 121.016 0.300 1 313 35 35 ARG NE N 83.769 0.300 1 314 36 36 VAL H H 8.913 0.030 1 315 36 36 VAL HA H 4.057 0.030 1 316 36 36 VAL HB H 2.211 0.030 1 317 36 36 VAL HG1 H 0.752 0.030 1 318 36 36 VAL HG2 H 0.752 0.030 1 319 36 36 VAL C C 175.959 0.300 1 320 36 36 VAL CA C 64.351 0.300 1 321 36 36 VAL CB C 31.296 0.300 1 322 36 36 VAL CG1 C 21.685 0.300 1 323 36 36 VAL CG2 C 21.685 0.300 1 324 36 36 VAL N N 121.425 0.300 1 325 37 37 LYS H H 9.503 0.030 1 326 37 37 LYS HA H 4.403 0.030 1 327 37 37 LYS HB2 H 1.977 0.030 2 328 37 37 LYS HB3 H 1.579 0.030 2 329 37 37 LYS HG2 H 1.338 0.030 1 330 37 37 LYS HG3 H 1.338 0.030 1 331 37 37 LYS HD2 H 1.705 0.030 2 332 37 37 LYS HD3 H 1.604 0.030 2 333 37 37 LYS HE2 H 2.978 0.030 1 334 37 37 LYS HE3 H 2.978 0.030 1 335 37 37 LYS C C 174.738 0.300 1 336 37 37 LYS CA C 57.003 0.300 1 337 37 37 LYS CB C 32.977 0.300 1 338 37 37 LYS CG C 24.797 0.300 1 339 37 37 LYS CD C 29.055 0.300 1 340 37 37 LYS CE C 42.321 0.300 1 341 37 37 LYS N N 135.590 0.300 1 342 38 38 GLN H H 7.320 0.030 1 343 38 38 GLN HA H 4.713 0.030 1 344 38 38 GLN HB2 H 1.874 0.030 2 345 38 38 GLN HB3 H 1.936 0.030 2 346 38 38 GLN HG2 H 2.187 0.030 2 347 38 38 GLN HG3 H 2.298 0.030 2 348 38 38 GLN HE21 H 6.861 0.030 2 349 38 38 GLN HE22 H 7.641 0.030 2 350 38 38 GLN C C 174.520 0.300 1 351 38 38 GLN CA C 54.410 0.300 1 352 38 38 GLN CB C 32.829 0.300 1 353 38 38 GLN CG C 34.214 0.300 1 354 38 38 GLN N N 115.418 0.300 1 355 38 38 GLN NE2 N 111.907 0.300 1 356 39 39 ILE H H 9.410 0.030 1 357 39 39 ILE HA H 4.345 0.030 1 358 39 39 ILE HB H 1.894 0.030 1 359 39 39 ILE HG12 H 1.434 0.030 2 360 39 39 ILE HG13 H 1.014 0.030 2 361 39 39 ILE HG2 H 0.883 0.030 1 362 39 39 ILE HD1 H 0.644 0.030 1 363 39 39 ILE C C 175.493 0.300 1 364 39 39 ILE CA C 61.414 0.300 1 365 39 39 ILE CB C 37.418 0.300 1 366 39 39 ILE CG1 C 28.072 0.300 1 367 39 39 ILE CG2 C 17.591 0.300 1 368 39 39 ILE CD1 C 13.332 0.300 1 369 39 39 ILE N N 125.055 0.300 1 370 40 40 LEU H H 8.705 0.030 1 371 40 40 LEU HA H 4.367 0.030 1 372 40 40 LEU HB2 H 1.459 0.030 2 373 40 40 LEU HB3 H 1.628 0.030 2 374 40 40 LEU HG H 1.488 0.030 1 375 40 40 LEU HD1 H 0.807 0.030 1 376 40 40 LEU HD2 H 0.846 0.030 1 377 40 40 LEU C C 177.332 0.300 1 378 40 40 LEU CA C 56.130 0.300 1 379 40 40 LEU CB C 42.470 0.300 1 380 40 40 LEU CG C 28.072 0.300 1 381 40 40 LEU CD1 C 23.159 0.300 2 382 40 40 LEU CD2 C 25.124 0.300 2 383 40 40 LEU N N 129.237 0.300 1 384 41 41 ASP H H 7.836 0.030 1 385 41 41 ASP HA H 4.888 0.030 1 386 41 41 ASP HB2 H 2.609 0.030 2 387 41 41 ASP HB3 H 2.866 0.030 2 388 41 41 ASP C C 175.937 0.300 1 389 41 41 ASP CA C 52.872 0.300 1 390 41 41 ASP CB C 41.896 0.300 1 391 41 41 ASP N N 118.343 0.300 1 392 42 42 ILE H H 8.550 0.030 1 393 42 42 ILE HA H 4.057 0.030 1 394 42 42 ILE HB H 1.907 0.030 1 395 42 42 ILE HG12 H 1.572 0.030 2 396 42 42 ILE HG13 H 1.327 0.030 2 397 42 42 ILE HG2 H 0.983 0.030 1 398 42 42 ILE HD1 H 0.999 0.030 1 399 42 42 ILE C C 178.808 0.300 1 400 42 42 ILE CA C 63.134 0.300 1 401 42 42 ILE CB C 38.932 0.300 1 402 42 42 ILE CG1 C 28.400 0.300 1 403 42 42 ILE CG2 C 17.604 0.300 1 404 42 42 ILE CD1 C 13.987 0.300 1 405 42 42 ILE N N 124.253 0.300 1 406 43 43 GLN H H 8.319 0.030 1 407 43 43 GLN HA H 4.060 0.030 1 408 43 43 GLN HB2 H 2.142 0.030 2 409 43 43 GLN HB3 H 2.216 0.030 2 410 43 43 GLN HG2 H 2.448 0.030 2 411 43 43 GLN HG3 H 2.508 0.030 2 412 43 43 GLN HE21 H 7.765 0.030 2 413 43 43 GLN HE22 H 6.873 0.030 2 414 43 43 GLN C C 177.784 0.300 1 415 43 43 GLN CA C 58.490 0.300 1 416 43 43 GLN CB C 28.361 0.300 1 417 43 43 GLN CG C 34.363 0.300 1 418 43 43 GLN N N 119.910 0.300 1 419 43 43 GLN NE2 N 112.513 0.300 1 420 44 44 GLY H H 8.064 0.030 1 421 44 44 GLY HA2 H 3.967 0.030 2 422 44 44 GLY HA3 H 4.367 0.030 2 423 44 44 GLY C C 174.090 0.300 1 424 44 44 GLY CA C 45.432 0.300 1 425 44 44 GLY N N 105.093 0.300 1 426 45 45 CYS H H 7.617 0.030 1 427 45 45 CYS HA H 5.099 0.030 1 428 45 45 CYS HB2 H 2.958 0.030 2 429 45 45 CYS HB3 H 2.852 0.030 2 430 45 45 CYS C C 171.183 0.300 1 431 45 45 CYS CA C 54.822 0.300 1 432 45 45 CYS CB C 28.533 0.300 1 433 45 45 CYS N N 115.854 0.300 1 434 46 46 PRO HA H 4.387 0.030 1 435 46 46 PRO HB2 H 1.998 0.030 2 436 46 46 PRO HB3 H 2.264 0.030 2 437 46 46 PRO HG2 H 2.102 0.030 2 438 46 46 PRO HG3 H 2.256 0.030 2 439 46 46 PRO HD2 H 3.605 0.030 1 440 46 46 PRO HD3 H 3.605 0.030 1 441 46 46 PRO CA C 64.215 0.300 1 442 46 46 PRO CB C 31.020 0.300 1 443 46 46 PRO CG C 28.154 0.300 1 444 46 46 PRO CD C 50.592 0.300 1 445 47 47 GLY H H 8.537 0.030 1 446 47 47 GLY HA2 H 3.638 0.030 2 447 47 47 GLY HA3 H 4.168 0.030 2 448 47 47 GLY C C 173.226 0.300 1 449 47 47 GLY CA C 45.388 0.300 1 450 47 47 GLY N N 110.290 0.300 1 451 48 48 LEU H H 7.430 0.030 1 452 48 48 LEU HA H 3.986 0.030 1 453 48 48 LEU HB2 H 0.892 0.030 2 454 48 48 LEU HB3 H 1.642 0.030 2 455 48 48 LEU HG H 1.267 0.030 1 456 48 48 LEU HD1 H -0.066 0.030 1 457 48 48 LEU HD2 H 0.517 0.030 1 458 48 48 LEU C C 175.239 0.300 1 459 48 48 LEU CA C 54.376 0.300 1 460 48 48 LEU CB C 44.844 0.300 1 461 48 48 LEU CG C 26.332 0.300 1 462 48 48 LEU CD1 C 25.505 0.300 2 463 48 48 LEU CD2 C 23.867 0.300 2 464 48 48 LEU N N 123.203 0.300 1 465 49 49 CYS H H 8.610 0.030 1 466 49 49 CYS HA H 4.611 0.030 1 467 49 49 CYS HB2 H 2.898 0.030 2 468 49 49 CYS HB3 H 2.707 0.030 2 469 49 49 CYS C C 174.093 0.300 1 470 49 49 CYS CA C 57.914 0.300 1 471 49 49 CYS CB C 30.968 0.300 1 472 49 49 CYS N N 122.230 0.300 1 473 50 50 GLU H H 8.944 0.030 1 474 50 50 GLU HA H 3.502 0.030 1 475 50 50 GLU HB2 H 1.917 0.030 1 476 50 50 GLU HB3 H 1.917 0.030 1 477 50 50 GLU HG2 H 2.138 0.030 2 478 50 50 GLU HG3 H 2.348 0.030 2 479 50 50 GLU C C 177.830 0.300 1 480 50 50 GLU CA C 58.953 0.300 1 481 50 50 GLU CB C 28.773 0.300 1 482 50 50 GLU CG C 37.326 0.300 1 483 50 50 GLU N N 123.464 0.300 1 484 51 51 GLY H H 9.365 0.030 1 485 51 51 GLY HA2 H 3.653 0.030 2 486 51 51 GLY HA3 H 4.487 0.030 2 487 51 51 GLY C C 174.098 0.300 1 488 51 51 GLY CA C 45.034 0.300 1 489 51 51 GLY N N 114.392 0.300 1 490 52 52 ASP H H 7.675 0.030 1 491 52 52 ASP HA H 4.447 0.030 1 492 52 52 ASP HB2 H 2.186 0.030 2 493 52 52 ASP HB3 H 2.587 0.030 2 494 52 52 ASP C C 174.922 0.300 1 495 52 52 ASP CA C 56.193 0.300 1 496 52 52 ASP CB C 41.220 0.300 1 497 52 52 ASP N N 123.013 0.300 1 498 53 53 LEU H H 8.355 0.030 1 499 53 53 LEU HA H 4.751 0.030 1 500 53 53 LEU HB2 H 1.427 0.030 2 501 53 53 LEU HB3 H 2.147 0.030 2 502 53 53 LEU HG H 1.323 0.030 1 503 53 53 LEU HD1 H 0.727 0.030 1 504 53 53 LEU HD2 H 0.787 0.030 1 505 53 53 LEU C C 176.270 0.300 1 506 53 53 LEU CA C 54.042 0.300 1 507 53 53 LEU CB C 44.432 0.300 1 508 53 53 LEU CG C 27.015 0.300 1 509 53 53 LEU CD1 C 23.568 0.300 2 510 53 53 LEU CD2 C 25.698 0.300 2 511 53 53 LEU N N 123.301 0.300 1 512 54 54 ILE H H 8.954 0.030 1 513 54 54 ILE HA H 3.907 0.030 1 514 54 54 ILE HB H 1.817 0.030 1 515 54 54 ILE HG12 H 1.547 0.030 2 516 54 54 ILE HG13 H 0.857 0.030 2 517 54 54 ILE HG2 H 0.657 0.030 1 518 54 54 ILE HD1 H 0.657 0.030 1 519 54 54 ILE C C 173.921 0.300 1 520 54 54 ILE CA C 62.508 0.300 1 521 54 54 ILE CB C 37.290 0.300 1 522 54 54 ILE CG1 C 27.417 0.300 1 523 54 54 ILE CG2 C 17.918 0.300 1 524 54 54 ILE CD1 C 12.759 0.300 1 525 54 54 ILE N N 126.387 0.300 1 526 55 55 VAL H H 8.776 0.030 1 527 55 55 VAL HA H 4.046 0.030 1 528 55 55 VAL HB H 1.758 0.030 1 529 55 55 VAL HG1 H 0.757 0.030 1 530 55 55 VAL HG2 H 0.876 0.030 1 531 55 55 VAL C C 176.316 0.300 1 532 55 55 VAL CA C 64.170 0.300 1 533 55 55 VAL CB C 33.185 0.300 1 534 55 55 VAL CG1 C 21.525 0.300 2 535 55 55 VAL CG2 C 21.151 0.300 2 536 55 55 VAL N N 127.545 0.300 1 537 56 56 GLU H H 7.912 0.030 1 538 56 56 GLU HA H 5.367 0.030 1 539 56 56 GLU HB2 H 1.750 0.030 1 540 56 56 GLU HB3 H 1.750 0.030 1 541 56 56 GLU HG2 H 1.938 0.030 2 542 56 56 GLU HG3 H 2.037 0.030 2 543 56 56 GLU C C 175.392 0.300 1 544 56 56 GLU CA C 54.960 0.300 1 545 56 56 GLU CB C 35.038 0.300 1 546 56 56 GLU CG C 36.179 0.300 1 547 56 56 GLU N N 116.281 0.300 1 548 57 57 ILE H H 8.275 0.030 1 549 57 57 ILE HA H 4.646 0.030 1 550 57 57 ILE HB H 1.495 0.030 1 551 57 57 ILE HG12 H 1.449 0.030 2 552 57 57 ILE HG13 H 0.771 0.030 2 553 57 57 ILE HG2 H 0.687 0.030 1 554 57 57 ILE HD1 H 0.756 0.030 1 555 57 57 ILE C C 176.795 0.300 1 556 57 57 ILE CA C 60.390 0.300 1 557 57 57 ILE CB C 40.978 0.300 1 558 57 57 ILE CG1 C 26.970 0.300 1 559 57 57 ILE CG2 C 16.993 0.300 1 560 57 57 ILE CD1 C 14.920 0.300 1 561 57 57 ILE N N 118.958 0.300 1 562 58 58 ASN H H 10.080 0.030 1 563 58 58 ASN HA H 4.525 0.030 1 564 58 58 ASN HB2 H 2.848 0.030 2 565 58 58 ASN HB3 H 3.088 0.030 2 566 58 58 ASN HD21 H 7.314 0.030 2 567 58 58 ASN HD22 H 8.218 0.030 2 568 58 58 ASN C C 174.405 0.300 1 569 58 58 ASN CA C 54.814 0.300 1 570 58 58 ASN CB C 37.126 0.300 1 571 58 58 ASN N N 128.607 0.300 1 572 58 58 ASN ND2 N 115.834 0.300 1 573 59 59 GLN H H 9.024 0.030 1 574 59 59 GLN HA H 4.108 0.030 1 575 59 59 GLN HB2 H 2.331 0.030 2 576 59 59 GLN HB3 H 2.450 0.030 2 577 59 59 GLN HG2 H 2.387 0.030 2 578 59 59 GLN HG3 H 2.280 0.030 2 579 59 59 GLN HE21 H 7.577 0.030 2 580 59 59 GLN HE22 H 6.841 0.030 2 581 59 59 GLN C C 174.561 0.300 1 582 59 59 GLN CA C 57.938 0.300 1 583 59 59 GLN CB C 26.465 0.300 1 584 59 59 GLN CG C 35.471 0.300 1 585 59 59 GLN N N 108.166 0.300 1 586 59 59 GLN NE2 N 111.831 0.300 1 587 60 60 GLN H H 7.945 0.030 1 588 60 60 GLN HA H 4.580 0.030 1 589 60 60 GLN HB2 H 1.977 0.030 2 590 60 60 GLN HB3 H 2.177 0.030 2 591 60 60 GLN HG2 H 2.379 0.030 2 592 60 60 GLN HG3 H 2.184 0.030 2 593 60 60 GLN HE21 H 7.499 0.030 2 594 60 60 GLN HE22 H 6.834 0.030 2 595 60 60 GLN C C 174.894 0.300 1 596 60 60 GLN CA C 54.021 0.300 1 597 60 60 GLN CB C 30.174 0.300 1 598 60 60 GLN CG C 33.150 0.300 1 599 60 60 GLN N N 120.388 0.300 1 600 60 60 GLN NE2 N 110.401 0.300 1 601 61 61 ASN H H 9.124 0.030 1 602 61 61 ASN HA H 4.877 0.030 1 603 61 61 ASN HB2 H 2.798 0.030 1 604 61 61 ASN HB3 H 2.798 0.030 1 605 61 61 ASN HD21 H 7.565 0.030 2 606 61 61 ASN HD22 H 8.343 0.030 2 607 61 61 ASN C C 176.848 0.300 1 608 61 61 ASN CA C 55.060 0.300 1 609 61 61 ASN CB C 39.179 0.300 1 610 61 61 ASN N N 126.408 0.300 1 611 61 61 ASN ND2 N 116.214 0.300 1 612 62 62 VAL H H 8.581 0.030 1 613 62 62 VAL HA H 4.726 0.030 1 614 62 62 VAL HB H 2.597 0.030 1 615 62 62 VAL HG1 H 0.533 0.030 1 616 62 62 VAL HG2 H 0.857 0.030 1 617 62 62 VAL C C 177.517 0.300 1 618 62 62 VAL CA C 59.977 0.300 1 619 62 62 VAL CB C 31.411 0.300 1 620 62 62 VAL CG1 C 18.995 0.300 2 621 62 62 VAL CG2 C 20.725 0.300 2 622 62 62 VAL N N 118.981 0.300 1 623 63 63 GLN H H 8.490 0.030 1 624 63 63 GLN HA H 4.271 0.030 1 625 63 63 GLN HB2 H 2.184 0.030 2 626 63 63 GLN HB3 H 2.317 0.030 2 627 63 63 GLN HG2 H 2.587 0.030 2 628 63 63 GLN HG3 H 2.667 0.030 2 629 63 63 GLN HE21 H 7.831 0.030 2 630 63 63 GLN HE22 H 6.928 0.030 2 631 63 63 GLN C C 176.614 0.300 1 632 63 63 GLN CA C 59.939 0.300 1 633 63 63 GLN CB C 30.065 0.300 1 634 63 63 GLN CG C 36.098 0.300 1 635 63 63 GLN N N 123.570 0.300 1 636 63 63 GLN NE2 N 111.892 0.300 1 637 64 64 ASN H H 8.722 0.030 1 638 64 64 ASN HA H 4.973 0.030 1 639 64 64 ASN HB2 H 2.644 0.030 2 640 64 64 ASN HB3 H 2.959 0.030 2 641 64 64 ASN HD21 H 7.540 0.030 2 642 64 64 ASN HD22 H 6.856 0.030 2 643 64 64 ASN C C 175.010 0.300 1 644 64 64 ASN CA C 52.539 0.300 1 645 64 64 ASN CB C 38.995 0.300 1 646 64 64 ASN N N 113.214 0.300 1 647 64 64 ASN ND2 N 112.709 0.300 1 648 65 65 LEU H H 6.957 0.030 1 649 65 65 LEU HA H 4.557 0.030 1 650 65 65 LEU HB2 H 1.641 0.030 1 651 65 65 LEU HB3 H 1.641 0.030 1 652 65 65 LEU HG H 1.666 0.030 1 653 65 65 LEU HD1 H 0.852 0.030 1 654 65 65 LEU HD2 H 0.877 0.030 1 655 65 65 LEU C C 176.448 0.300 1 656 65 65 LEU CA C 53.946 0.300 1 657 65 65 LEU CB C 43.034 0.300 1 658 65 65 LEU CG C 27.172 0.300 1 659 65 65 LEU CD1 C 22.498 0.300 2 660 65 65 LEU CD2 C 26.025 0.300 2 661 65 65 LEU N N 119.889 0.300 1 662 66 66 SER H H 8.910 0.030 1 663 66 66 SER HA H 4.516 0.030 1 664 66 66 SER HB2 H 4.090 0.030 2 665 66 66 SER HB3 H 4.352 0.030 2 666 66 66 SER C C 174.397 0.300 1 667 66 66 SER CA C 57.850 0.300 1 668 66 66 SER CB C 65.620 0.300 1 669 66 66 SER N N 116.775 0.300 1 670 67 67 HIS H H 9.163 0.030 1 671 67 67 HIS HA H 3.882 0.030 1 672 67 67 HIS HB2 H 3.268 0.030 2 673 67 67 HIS HB3 H 3.377 0.030 2 674 67 67 HIS HD2 H 6.993 0.030 1 675 67 67 HIS HE1 H 7.790 0.030 1 676 67 67 HIS C C 176.545 0.300 1 677 67 67 HIS CA C 61.079 0.300 1 678 67 67 HIS CB C 28.983 0.300 1 679 67 67 HIS CD2 C 126.201 0.300 1 680 67 67 HIS CE1 C 137.695 0.300 1 681 67 67 HIS N N 120.292 0.300 1 682 68 68 THR H H 8.212 0.030 1 683 68 68 THR HA H 3.647 0.030 1 684 68 68 THR HB H 4.112 0.030 1 685 68 68 THR HG2 H 1.303 0.030 1 686 68 68 THR C C 176.048 0.300 1 687 68 68 THR CA C 65.979 0.300 1 688 68 68 THR CB C 68.642 0.300 1 689 68 68 THR CG2 C 22.094 0.300 1 690 68 68 THR N N 110.014 0.300 1 691 69 69 GLU H H 7.477 0.030 1 692 69 69 GLU HA H 4.091 0.030 1 693 69 69 GLU HB2 H 1.983 0.030 2 694 69 69 GLU HB3 H 2.429 0.030 2 695 69 69 GLU HG2 H 2.285 0.030 2 696 69 69 GLU HG3 H 2.317 0.030 2 697 69 69 GLU C C 179.509 0.300 1 698 69 69 GLU CA C 59.399 0.300 1 699 69 69 GLU CB C 30.678 0.300 1 700 69 69 GLU CG C 38.176 0.300 1 701 69 69 GLU N N 120.344 0.300 1 702 70 70 VAL H H 8.038 0.030 1 703 70 70 VAL HA H 3.502 0.030 1 704 70 70 VAL HB H 1.898 0.030 1 705 70 70 VAL HG1 H 0.757 0.030 1 706 70 70 VAL HG2 H 1.040 0.030 1 707 70 70 VAL C C 177.395 0.300 1 708 70 70 VAL CA C 67.507 0.300 1 709 70 70 VAL CB C 31.081 0.300 1 710 70 70 VAL CG1 C 21.823 0.300 2 711 70 70 VAL CG2 C 24.566 0.300 2 712 70 70 VAL N N 120.262 0.300 1 713 71 71 VAL H H 8.273 0.030 1 714 71 71 VAL HA H 3.377 0.030 1 715 71 71 VAL HB H 1.998 0.030 1 716 71 71 VAL HG1 H 0.556 0.030 1 717 71 71 VAL HG2 H 0.896 0.030 1 718 71 71 VAL C C 179.387 0.300 1 719 71 71 VAL CA C 67.412 0.300 1 720 71 71 VAL CB C 31.411 0.300 1 721 71 71 VAL CG1 C 22.995 0.300 2 722 71 71 VAL CG2 C 21.521 0.300 2 723 71 71 VAL N N 120.573 0.300 1 724 72 72 ASP H H 8.052 0.030 1 725 72 72 ASP HA H 4.477 0.030 1 726 72 72 ASP HB2 H 2.622 0.030 2 727 72 72 ASP HB3 H 2.781 0.030 2 728 72 72 ASP C C 178.407 0.300 1 729 72 72 ASP CA C 57.851 0.300 1 730 72 72 ASP CB C 39.905 0.300 1 731 72 72 ASP N N 120.944 0.300 1 732 73 73 ILE H H 7.786 0.030 1 733 73 73 ILE HA H 3.774 0.030 1 734 73 73 ILE HB H 1.939 0.030 1 735 73 73 ILE HG12 H 1.040 0.030 2 736 73 73 ILE HG13 H 1.932 0.030 2 737 73 73 ILE HG2 H 0.866 0.030 1 738 73 73 ILE HD1 H 0.766 0.030 1 739 73 73 ILE C C 179.922 0.300 1 740 73 73 ILE CA C 65.829 0.300 1 741 73 73 ILE CB C 38.276 0.300 1 742 73 73 ILE CG1 C 29.580 0.300 1 743 73 73 ILE CG2 C 17.530 0.300 1 744 73 73 ILE CD1 C 14.690 0.300 1 745 73 73 ILE N N 122.082 0.300 1 746 74 74 LEU H H 7.956 0.030 1 747 74 74 LEU HA H 4.503 0.030 1 748 74 74 LEU HB2 H 1.628 0.030 2 749 74 74 LEU HB3 H 2.078 0.030 2 750 74 74 LEU HG H 1.768 0.030 1 751 74 74 LEU HD1 H 0.616 0.030 1 752 74 74 LEU HD2 H 0.716 0.030 1 753 74 74 LEU C C 180.602 0.300 1 754 74 74 LEU CA C 58.242 0.300 1 755 74 74 LEU CB C 40.973 0.300 1 756 74 74 LEU CG C 27.233 0.300 1 757 74 74 LEU CD1 C 22.668 0.300 2 758 74 74 LEU CD2 C 26.126 0.300 2 759 74 74 LEU N N 119.544 0.300 1 760 75 75 LYS H H 8.656 0.030 1 761 75 75 LYS HA H 3.960 0.030 1 762 75 75 LYS HB2 H 1.999 0.030 2 763 75 75 LYS HB3 H 2.079 0.030 2 764 75 75 LYS HG2 H 1.467 0.030 2 765 75 75 LYS HG3 H 1.617 0.030 2 766 75 75 LYS HD2 H 1.687 0.030 2 767 75 75 LYS HD3 H 1.767 0.030 2 768 75 75 LYS HE2 H 2.977 0.030 1 769 75 75 LYS HE3 H 2.977 0.030 1 770 75 75 LYS C C 177.356 0.300 1 771 75 75 LYS CA C 59.830 0.300 1 772 75 75 LYS CB C 32.201 0.300 1 773 75 75 LYS CG C 24.821 0.300 1 774 75 75 LYS CD C 29.350 0.300 1 775 75 75 LYS CE C 41.937 0.300 1 776 75 75 LYS N N 123.024 0.300 1 777 76 76 ASP H H 7.759 0.030 1 778 76 76 ASP HA H 4.553 0.030 1 779 76 76 ASP HB2 H 2.756 0.030 1 780 76 76 ASP HB3 H 2.756 0.030 1 781 76 76 ASP C C 177.530 0.300 1 782 76 76 ASP CA C 55.186 0.300 1 783 76 76 ASP CB C 41.220 0.300 1 784 76 76 ASP N N 117.081 0.300 1 785 77 77 CYS H H 7.332 0.030 1 786 77 77 CYS HA H 4.669 0.030 1 787 77 77 CYS HB2 H 3.155 0.030 2 788 77 77 CYS HB3 H 2.893 0.030 2 789 77 77 CYS C C 173.631 0.300 1 790 77 77 CYS CA C 59.497 0.300 1 791 77 77 CYS CB C 27.124 0.300 1 792 77 77 CYS N N 120.442 0.300 1 793 78 78 PRO HA H 4.441 0.030 1 794 78 78 PRO HB2 H 1.828 0.030 2 795 78 78 PRO HB3 H 2.349 0.030 2 796 78 78 PRO HG2 H 2.049 0.030 2 797 78 78 PRO HG3 H 2.081 0.030 2 798 78 78 PRO HD2 H 3.667 0.030 2 799 78 78 PRO HD3 H 4.146 0.030 2 800 78 78 PRO CA C 62.839 0.300 1 801 78 78 PRO CB C 32.247 0.300 1 802 78 78 PRO CG C 27.661 0.300 1 803 78 78 PRO CD C 51.300 0.300 1 804 79 79 ILE H H 8.690 0.030 1 805 79 79 ILE HA H 3.330 0.030 1 806 79 79 ILE HB H 1.628 0.030 1 807 79 79 ILE HG12 H 1.573 0.030 2 808 79 79 ILE HG13 H 0.982 0.030 2 809 79 79 ILE HG2 H 0.752 0.030 1 810 79 79 ILE HD1 H 0.866 0.030 1 811 79 79 ILE C C 177.913 0.300 1 812 79 79 ILE CA C 63.678 0.300 1 813 79 79 ILE CB C 38.029 0.300 1 814 79 79 ILE CG1 C 28.429 0.300 1 815 79 79 ILE CG2 C 16.993 0.300 1 816 79 79 ILE CD1 C 13.309 0.300 1 817 79 79 ILE N N 124.277 0.300 1 818 80 80 GLY H H 8.877 0.030 1 819 80 80 GLY HA2 H 3.626 0.030 2 820 80 80 GLY HA3 H 4.256 0.030 2 821 80 80 GLY C C 173.703 0.300 1 822 80 80 GLY CA C 45.568 0.300 1 823 80 80 GLY N N 115.280 0.300 1 824 81 81 SER H H 7.493 0.030 1 825 81 81 SER HA H 4.640 0.030 1 826 81 81 SER HB2 H 3.877 0.030 1 827 81 81 SER HB3 H 3.877 0.030 1 828 81 81 SER C C 173.961 0.300 1 829 81 81 SER CA C 57.561 0.300 1 830 81 81 SER CB C 65.032 0.300 1 831 81 81 SER N N 113.890 0.300 1 832 82 82 GLU H H 8.947 0.030 1 833 82 82 GLU HA H 4.417 0.030 1 834 82 82 GLU HB2 H 1.855 0.030 2 835 82 82 GLU HB3 H 2.047 0.030 2 836 82 82 GLU HG2 H 2.339 0.030 2 837 82 82 GLU HG3 H 2.076 0.030 2 838 82 82 GLU C C 176.198 0.300 1 839 82 82 GLU CA C 57.329 0.300 1 840 82 82 GLU CB C 30.257 0.300 1 841 82 82 GLU CG C 37.101 0.300 1 842 82 82 GLU N N 123.761 0.300 1 843 83 83 THR H H 9.289 0.030 1 844 83 83 THR HA H 4.895 0.030 1 845 83 83 THR HB H 4.293 0.030 1 846 83 83 THR HG2 H 1.202 0.030 1 847 83 83 THR C C 173.171 0.300 1 848 83 83 THR CA C 62.952 0.300 1 849 83 83 THR CB C 71.694 0.300 1 850 83 83 THR CG2 C 21.276 0.300 1 851 83 83 THR N N 125.038 0.300 1 852 84 84 SER H H 8.589 0.030 1 853 84 84 SER HA H 5.096 0.030 1 854 84 84 SER HB2 H 3.860 0.030 1 855 84 84 SER HB3 H 3.860 0.030 1 856 84 84 SER C C 173.457 0.300 1 857 84 84 SER CA C 57.301 0.300 1 858 84 84 SER CB C 64.304 0.300 1 859 84 84 SER N N 121.894 0.300 1 860 85 85 LEU H H 9.132 0.030 1 861 85 85 LEU HA H 5.231 0.030 1 862 85 85 LEU HB2 H 1.397 0.030 1 863 85 85 LEU HB3 H 1.397 0.030 1 864 85 85 LEU HG H 1.466 0.030 1 865 85 85 LEU HD1 H 0.648 0.030 1 866 85 85 LEU HD2 H 0.648 0.030 1 867 85 85 LEU C C 175.784 0.300 1 868 85 85 LEU CA C 53.497 0.300 1 869 85 85 LEU CB C 46.240 0.300 1 870 85 85 LEU CG C 27.230 0.300 1 871 85 85 LEU CD1 C 25.794 0.300 1 872 85 85 LEU CD2 C 25.794 0.300 1 873 85 85 LEU N N 127.580 0.300 1 874 86 86 ILE H H 8.487 0.030 1 875 86 86 ILE HA H 5.108 0.030 1 876 86 86 ILE HB H 1.585 0.030 1 877 86 86 ILE HG12 H 1.481 0.030 2 878 86 86 ILE HG13 H 1.247 0.030 2 879 86 86 ILE HG2 H 0.826 0.030 1 880 86 86 ILE HD1 H 0.727 0.030 1 881 86 86 ILE C C 176.389 0.300 1 882 86 86 ILE CA C 60.840 0.300 1 883 86 86 ILE CB C 38.238 0.300 1 884 86 86 ILE CG1 C 27.253 0.300 1 885 86 86 ILE CG2 C 17.991 0.300 1 886 86 86 ILE CD1 C 12.595 0.300 1 887 86 86 ILE N N 122.726 0.300 1 888 87 87 ILE H H 9.047 0.030 1 889 87 87 ILE HA H 5.589 0.030 1 890 87 87 ILE HB H 1.748 0.030 1 891 87 87 ILE HG12 H 1.020 0.030 2 892 87 87 ILE HG13 H 1.290 0.030 2 893 87 87 ILE HG2 H 0.644 0.030 1 894 87 87 ILE HD1 H 0.729 0.030 1 895 87 87 ILE C C 174.505 0.300 1 896 87 87 ILE CA C 56.676 0.300 1 897 87 87 ILE CB C 43.281 0.300 1 898 87 87 ILE CG1 C 27.008 0.300 1 899 87 87 ILE CG2 C 20.702 0.300 1 900 87 87 ILE CD1 C 16.286 0.300 1 901 87 87 ILE N N 120.788 0.300 1 902 88 88 HIS H H 9.210 0.030 1 903 88 88 HIS HA H 5.256 0.030 1 904 88 88 HIS HB2 H 2.838 0.030 2 905 88 88 HIS HB3 H 3.029 0.030 2 906 88 88 HIS HD2 H 6.862 0.030 1 907 88 88 HIS HE1 H 7.716 0.030 1 908 88 88 HIS C C 174.238 0.300 1 909 88 88 HIS CA C 54.794 0.300 1 910 88 88 HIS CB C 33.884 0.300 1 911 88 88 HIS CD2 C 119.084 0.300 1 912 88 88 HIS CE1 C 138.564 0.300 1 913 88 88 HIS N N 120.618 0.300 1 914 89 89 ARG H H 8.836 0.030 1 915 89 89 ARG HA H 4.531 0.030 1 916 89 89 ARG HB2 H 1.598 0.030 2 917 89 89 ARG HB3 H 1.670 0.030 2 918 89 89 ARG HG2 H 1.603 0.030 2 919 89 89 ARG HG3 H 1.506 0.030 2 920 89 89 ARG HD2 H 2.967 0.030 2 921 89 89 ARG HD3 H 3.227 0.030 2 922 89 89 ARG HE H 8.962 0.030 1 923 89 89 ARG C C 175.119 0.300 1 924 89 89 ARG CA C 55.092 0.300 1 925 89 89 ARG CB C 32.153 0.300 1 926 89 89 ARG CG C 25.943 0.300 1 927 89 89 ARG CD C 43.140 0.300 1 928 89 89 ARG N N 130.984 0.300 1 929 89 89 ARG NE N 84.949 0.300 1 930 90 90 GLY H H 8.478 0.030 1 931 90 90 GLY HA2 H 4.009 0.030 1 932 90 90 GLY HA3 H 4.009 0.030 1 933 90 90 GLY C C 173.975 0.300 1 934 90 90 GLY CA C 45.024 0.300 1 935 90 90 GLY N N 113.254 0.300 1 936 91 91 SER H H 8.446 0.030 1 937 91 91 SER HA H 4.509 0.030 1 938 91 91 SER HB2 H 3.896 0.030 1 939 91 91 SER HB3 H 3.896 0.030 1 940 91 91 SER C C 174.874 0.300 1 941 91 91 SER CA C 58.356 0.300 1 942 91 91 SER CB C 64.136 0.300 1 943 91 91 SER N N 115.649 0.300 1 944 92 92 GLY H H 8.428 0.030 1 945 92 92 GLY HA2 H 4.154 0.030 2 946 92 92 GLY HA3 H 4.117 0.030 2 947 92 92 GLY CA C 44.622 0.300 1 948 92 92 GLY N N 110.946 0.300 1 949 93 93 PRO HA H 4.477 0.030 1 950 93 93 PRO HB2 H 2.297 0.030 2 951 93 93 PRO HB3 H 1.997 0.030 2 952 93 93 PRO HG2 H 2.017 0.030 1 953 93 93 PRO HG3 H 2.017 0.030 1 954 93 93 PRO HD2 H 3.637 0.030 2 955 93 93 PRO HD3 H 3.607 0.030 2 956 93 93 PRO CA C 63.390 0.300 1 957 93 93 PRO CB C 32.251 0.300 1 958 93 93 PRO CG C 27.164 0.300 1 959 93 93 PRO CD C 49.793 0.300 1 stop_ save_