data_10137 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Lipocalin-type Prostaglandin D synthase ; _BMRB_accession_number 10137 _BMRB_flat_file_name bmr10137.str _Entry_type original _Submission_date 2007-05-16 _Accession_date 2007-05-17 _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 Shimamoto Shigeru . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 548 "13C chemical shifts" 351 "15N chemical shifts" 107 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-02-20 original author . stop_ _Original_release_date 2008-02-20 save_ ############################# # Citation for this entry # ############################# save_L-PGDS_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR solution structure of lipocalin-type prostaglandin D synthase: evidence for partial overlapping of catalytic pocket and retinoic acid-binding pocket within the central cavity. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17715133 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shimamoto Shigeru . . 2 Yoshida T. . . 3 Inui T. . . 4 Gohda K. . . 5 Kobayashi Y. . . 6 Fujimori K. . . 7 Tsurumura T. . . 8 Aritake K. . . 9 Urade Y. . . 10 Ohkubo T. . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 282 _Journal_issue 43 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 31373 _Page_last 31379 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Lipocalin-type Prostaglandin D synthase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Lipocalin-type Prostaglandin D synthase' $L-PGDS 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_L-PGDS _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common L-PGDS _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 167 _Mol_residue_sequence ; GSQGHDTVQPNFQQDKFLGR WYSAGLASNSSWFREKKAVL YMCKTVVAPSTEGGLNLTST FLRKNQCETKIMVLQPAGAP GHYTYSSPHSGSIHSVSVVE ANYDEYALLFSRGTKGPGQD FRMATLYSRTQTLKDELKEK FTTFSKAQGLTEEDIVFLPQ PDKCIQE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 23 GLY 2 24 SER 3 25 GLN 4 26 GLY 5 27 HIS 6 28 ASP 7 29 THR 8 30 VAL 9 31 GLN 10 32 PRO 11 33 ASN 12 34 PHE 13 35 GLN 14 36 GLN 15 37 ASP 16 38 LYS 17 39 PHE 18 40 LEU 19 41 GLY 20 42 ARG 21 43 TRP 22 44 TYR 23 45 SER 24 46 ALA 25 47 GLY 26 48 LEU 27 49 ALA 28 50 SER 29 51 ASN 30 52 SER 31 53 SER 32 54 TRP 33 55 PHE 34 56 ARG 35 57 GLU 36 58 LYS 37 59 LYS 38 60 ALA 39 61 VAL 40 62 LEU 41 63 TYR 42 64 MET 43 65 CYS 44 66 LYS 45 67 THR 46 68 VAL 47 69 VAL 48 70 ALA 49 71 PRO 50 72 SER 51 73 THR 52 74 GLU 53 75 GLY 54 76 GLY 55 77 LEU 56 78 ASN 57 79 LEU 58 80 THR 59 81 SER 60 82 THR 61 83 PHE 62 84 LEU 63 85 ARG 64 86 LYS 65 87 ASN 66 88 GLN 67 89 CYS 68 90 GLU 69 91 THR 70 92 LYS 71 93 ILE 72 94 MET 73 95 VAL 74 96 LEU 75 97 GLN 76 98 PRO 77 99 ALA 78 100 GLY 79 101 ALA 80 102 PRO 81 103 GLY 82 104 HIS 83 105 TYR 84 106 THR 85 107 TYR 86 108 SER 87 109 SER 88 110 PRO 89 111 HIS 90 112 SER 91 113 GLY 92 114 SER 93 115 ILE 94 116 HIS 95 117 SER 96 118 VAL 97 119 SER 98 120 VAL 99 121 VAL 100 122 GLU 101 123 ALA 102 124 ASN 103 125 TYR 104 126 ASP 105 127 GLU 106 128 TYR 107 129 ALA 108 130 LEU 109 131 LEU 110 132 PHE 111 133 SER 112 134 ARG 113 135 GLY 114 136 THR 115 137 LYS 116 138 GLY 117 139 PRO 118 140 GLY 119 141 GLN 120 142 ASP 121 143 PHE 122 144 ARG 123 145 MET 124 146 ALA 125 147 THR 126 148 LEU 127 149 TYR 128 150 SER 129 151 ARG 130 152 THR 131 153 GLN 132 154 THR 133 155 LEU 134 156 LYS 135 157 ASP 136 158 GLU 137 159 LEU 138 160 LYS 139 161 GLU 140 162 LYS 141 163 PHE 142 164 THR 143 165 THR 144 166 PHE 145 167 SER 146 168 LYS 147 169 ALA 148 170 GLN 149 171 GLY 150 172 LEU 151 173 THR 152 174 GLU 153 175 GLU 154 176 ASP 155 177 ILE 156 178 VAL 157 179 PHE 158 180 LEU 159 181 PRO 160 182 GLN 161 183 PRO 162 184 ASP 163 185 LYS 164 186 CYS 165 187 ILE 166 188 GLN 167 189 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-26 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 BMRB 11062 "lipocalin-type prostaglandin D synthase" 100.00 167 99.40 99.40 3.99e-120 BMRB 18473 lipocalin-type_prostaglandin_D_synthase 100.00 167 98.80 98.80 4.23e-119 PDB 2CZT "Lipocalin-Type Prostaglandin D Synthase" 100.00 167 99.40 99.40 3.99e-120 PDB 2CZU "Lipocalin-Type Prostaglandin D Synthase" 100.00 167 99.40 99.40 3.99e-120 PDB 2E4J "Solution Structure Of Mouse Lipocalin-Type Prostaglandin D Synthase" 100.00 167 98.80 98.80 4.23e-119 PDB 2KTD "Solution Structure Of Mouse Lipocalin-Type Prostaglandin D Synthase Substrate Analog (U-46619) Complex" 100.00 167 98.80 98.80 4.23e-119 PDB 2RQ0 "Solution Structure Of Mouse Lipocalin-Type Prostaglandin D Synthase Possessing The Intrinsic Disulfide Bond" 100.00 167 99.40 99.40 3.99e-120 DBJ BAA74461 "prostaglandin D2 synthase [Mus musculus]" 99.40 189 99.40 100.00 1.83e-119 DBJ BAE20833 "unnamed protein product [Mus musculus]" 99.40 189 99.40 100.00 1.83e-119 EMBL CAA61506 "prostaglandin D synthetase [Mus musculus]" 99.40 189 99.40 100.00 1.83e-119 EMBL CAA71226 "prostaglandin D synthase [Mus musculus]" 99.40 189 99.40 100.00 1.83e-119 GB AAH38083 "Ptgds protein [Mus musculus]" 75.45 126 100.00 100.00 1.94e-87 GB AAH43015 "Prostaglandin D2 synthase (brain) [Mus musculus]" 99.40 189 99.40 100.00 1.83e-119 GB EDL08248 "prostaglandin D2 synthase (brain), isoform CRA_a, partial [Mus musculus]" 99.40 214 99.40 100.00 1.21e-118 GB EDL08250 "prostaglandin D2 synthase (brain), isoform CRA_c [Mus musculus]" 99.40 189 99.40 100.00 1.83e-119 GB EDL08251 "prostaglandin D2 synthase (brain), isoform CRA_c [Mus musculus]" 99.40 189 99.40 100.00 1.83e-119 REF NP_032989 "prostaglandin-H2 D-isomerase precursor [Mus musculus]" 99.40 189 99.40 100.00 1.83e-119 REF XP_006497849 "PREDICTED: prostaglandin-H2 D-isomerase isoform X1 [Mus musculus]" 99.40 189 99.40 100.00 1.83e-119 REF XP_006497850 "PREDICTED: prostaglandin-H2 D-isomerase isoform X1 [Mus musculus]" 99.40 189 99.40 100.00 1.83e-119 SP O09114 "RecName: Full=Prostaglandin-H2 D-isomerase; AltName: Full=Glutathione-independent PGD synthase; AltName: Full=Lipocalin-type pr" 99.40 189 99.40 100.00 1.83e-119 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $L-PGDS 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 $L-PGDS 'recombinant technology' 'E. coli' Escherichia coli BL21 plasmid pGEX-2T 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 $L-PGDS 1.0 mM '[U-13C; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H15N HSQC' _Sample_label $sample_1 save_ save_2D_1H13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CBCACO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CBCACO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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 pH 6.5 0.3 pH temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_L-PGDS_reference _Saveframe_category chemical_shift_reference _Details . 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 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_L-PGDS_assigned_chemical_shift _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H15N HSQC' '2D 1H13C HSQC' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HBHA(CBCACO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $L-PGDS_reference _Mol_system_component_name 'Lipocalin-type Prostaglandin D synthase' _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 58 36 LYS HA H 4.169 . 1 2 58 36 LYS CB C 32.582 . 1 3 58 36 LYS HB3 H 1.167 . 2 4 58 36 LYS HB2 H 1.546 . 2 5 58 36 LYS CG C 24.814 . 1 6 58 36 LYS CD C 28.439 . 1 7 58 36 LYS CE C 41.904 . 1 8 59 37 LYS N N 118.571 . 1 9 59 37 LYS H H 7.492 . 1 10 59 37 LYS CA C 60.031 . 1 11 59 37 LYS HA H 3.347 . 1 12 59 37 LYS CB C 31.546 . 1 13 59 37 LYS HB3 H 1.077 . 2 14 59 37 LYS HB2 H 1.305 . 2 15 59 37 LYS CG C 23.778 . 1 16 59 37 LYS HG3 H 1.077 . 2 17 59 37 LYS HG2 H 1.135 . 2 18 59 37 LYS CD C 29.993 . 1 19 59 37 LYS HD2 H 1.454 . 2 20 59 37 LYS CE C 41.904 . 1 21 59 37 LYS HE3 H 2.901 . 2 22 59 37 LYS HE2 H 2.954 . 2 23 60 38 ALA N N 118.141 . 1 24 60 38 ALA H H 7.949 . 1 25 60 38 ALA CA C 53.557 . 1 26 60 38 ALA HA H 4.188 . 1 27 60 38 ALA CB C 19.117 . 1 28 60 38 ALA HB H 1.375 . 1 29 61 39 VAL N N 110.323 . 1 30 61 39 VAL H H 7.891 . 1 31 61 39 VAL CA C 59.917 . 1 32 61 39 VAL HA H 4.473 . 1 33 61 39 VAL CB C 31.778 . 1 34 61 39 VAL HB H 2.438 . 1 35 61 39 VAL CG2 C 19.117 . 2 36 61 39 VAL CG1 C 21.188 . 2 37 61 39 VAL HG1 H 0.861 . 2 38 62 40 LEU N N 121.405 . 1 39 62 40 LEU H H 6.741 . 1 40 62 40 LEU CA C 54.334 . 1 41 62 40 LEU HA H 4.351 . 1 42 62 40 LEU CB C 42.94 . 1 43 62 40 LEU HB3 H 1.301 . 2 44 62 40 LEU HB2 H 1.51 . 2 45 62 40 LEU HG H 1.732 . 1 46 62 40 LEU CD1 C 22.224 . 2 47 62 40 LEU HD1 H 0.767 . 2 48 62 40 LEU CD2 C 26.367 . 2 49 62 40 LEU HD2 H 0.719 . 2 50 63 41 TYR N N 117.383 . 1 51 63 41 TYR H H 7.813 . 1 52 63 41 TYR CA C 56.406 . 1 53 63 41 TYR HA H 4.794 . 1 54 63 41 TYR CB C 41.904 . 1 55 63 41 TYR HB3 H 2.643 . 2 56 63 41 TYR HB2 H 2.877 . 2 57 63 41 TYR HD1 H 7.043 . 3 58 63 41 TYR HE1 H 6.835 . 3 59 64 42 MET N N 121.075 . 1 60 64 42 MET H H 8.723 . 1 61 64 42 MET CA C 57.86 . 1 62 64 42 MET HA H 4.345 . 1 63 64 42 MET CB C 36.725 . 1 64 64 42 MET HB2 H 2.197 . 2 65 65 43 CYS N N 126.404 . 1 66 65 43 CYS H H 7.722 . 1 67 65 43 CYS CA C 58.961 . 1 68 65 43 CYS CB C 40.348 . 1 69 66 44 LYS CA C 56.262 . 1 70 66 44 LYS HA H 4.471 . 1 71 66 44 LYS CB C 34.408 . 1 72 66 44 LYS HB2 H 1.836 . 2 73 66 44 LYS CG C 29.223 . 1 74 66 44 LYS HG2 H 1.66 . 2 75 66 44 LYS CD C 24.814 . 1 76 66 44 LYS HD2 H 1.451 . 2 77 66 44 LYS HE2 H 2.907 . 2 78 67 45 THR N N 125.527 . 1 79 67 45 THR H H 9.338 . 1 80 67 45 THR CA C 61.585 . 1 81 67 45 THR HA H 5.012 . 1 82 67 45 THR CB C 71.943 . 1 83 67 45 THR HB H 3.422 . 1 84 67 45 THR CG2 C 21.188 . 1 85 67 45 THR HG2 H 1.086 . 1 86 68 46 VAL N N 126.42 . 1 87 68 46 VAL H H 8.918 . 1 88 68 46 VAL CA C 61.201 . 1 89 68 46 VAL HA H 4.453 . 1 90 68 46 VAL CB C 33.618 . 1 91 68 46 VAL HB H 1.868 . 1 92 68 46 VAL HG2 H 0.779 . 2 93 68 46 VAL CG1 C 21.439 . 2 94 68 46 VAL HG1 H 0.856 . 2 95 69 47 VAL N N 130.551 . 1 96 69 47 VAL H H 9.309 . 1 97 69 47 VAL CA C 61.585 . 1 98 69 47 VAL HA H 4.671 . 1 99 69 47 VAL CB C 32.582 . 1 100 69 47 VAL HB H 2.235 . 1 101 69 47 VAL CG2 C 21.188 . 2 102 69 47 VAL HG2 H 0.647 . 2 103 69 47 VAL CG1 C 23.778 . 2 104 69 47 VAL HG1 H 0.851 . 2 105 70 48 ALA N N 133.818 . 1 106 70 48 ALA H H 9.261 . 1 107 70 48 ALA CA C 49.673 . 1 108 70 48 ALA HA H 5.078 . 1 109 70 48 ALA CB C 21.188 . 1 110 70 48 ALA HB H 1.461 . 1 111 71 49 PRO CA C 62.621 . 1 112 71 49 PRO HA H 4.819 . 1 113 71 49 PRO CB C 32.064 . 1 114 71 49 PRO HB3 H 1.981 . 2 115 71 49 PRO HB2 H 2.4 . 2 116 71 49 PRO CG C 27.403 . 1 117 71 49 PRO HG3 H 2.059 . 2 118 71 49 PRO HG2 H 2.21 . 2 119 71 49 PRO CD C 50.191 . 1 120 71 49 PRO HD3 H 4.415 . 2 121 71 49 PRO HD2 H 4.493 . 2 122 72 50 SER N N 117.722 . 1 123 72 50 SER H H 8.032 . 1 124 72 50 SER CA C 55.37 . 1 125 72 50 SER HA H 4.883 . 1 126 72 50 SER CB C 65.21 . 1 127 72 50 SER HB3 H 3.456 . 2 128 72 50 SER HB2 H 4.107 . 2 129 73 51 THR CA C 68.318 . 1 130 73 51 THR HA H 4.31 . 1 131 73 51 THR CB C 64.692 . 1 132 73 51 THR HB H 4.107 . 1 133 73 51 THR CG2 C 21.965 . 1 134 73 51 THR HG2 H 1.308 . 1 135 74 52 GLU N N 118.417 . 1 136 74 52 GLU H H 8.192 . 1 137 74 52 GLU CA C 56.391 . 1 138 74 52 GLU HA H 4.432 . 1 139 74 52 GLU CB C 29.475 . 1 140 74 52 GLU HB3 H 2.024 . 2 141 74 52 GLU HB2 H 2.273 . 2 142 74 52 GLU CG C 36.207 . 1 143 74 52 GLU HG2 H 2.309 . 2 144 75 53 GLY N N 106.527 . 1 145 75 53 GLY H H 7.747 . 1 146 75 53 GLY CA C 45.224 . 1 147 75 53 GLY HA3 H 3.863 . 2 148 75 53 GLY HA2 H 4.432 . 2 149 76 54 GLY N N 108.562 . 1 150 76 54 GLY H H 7.771 . 1 151 76 54 GLY CA C 43.823 . 1 152 76 54 GLY HA3 H 4.149 . 2 153 76 54 GLY HA2 H 4.68 . 2 154 77 55 LEU N N 120.282 . 1 155 77 55 LEU H H 8.309 . 1 156 77 55 LEU CA C 53.298 . 1 157 77 55 LEU HA H 5.085 . 1 158 77 55 LEU CB C 47.601 . 1 159 77 55 LEU HB3 H 1.099 . 2 160 77 55 LEU HB2 H 1.279 . 2 161 77 55 LEU CD1 C 23.778 . 2 162 77 55 LEU HD1 H 0.768 . 2 163 77 55 LEU CD2 C 25.331 . 2 164 77 55 LEU HD2 H 0.631 . 2 165 78 56 ASN N N 119.858 . 1 166 78 56 ASN H H 9.402 . 1 167 78 56 ASN CA C 52.181 . 1 168 78 56 ASN HA H 5.165 . 1 169 78 56 ASN CB C 40.869 . 1 170 78 56 ASN HB2 H 2.46 . 2 171 79 57 LEU N N 127.212 . 1 172 79 57 LEU H H 9.286 . 1 173 79 57 LEU CA C 54.334 . 1 174 79 57 LEU HA H 5.366 . 1 175 79 57 LEU CB C 42.933 . 1 176 79 57 LEU HB2 H 1.417 . 2 177 80 58 THR N N 121.598 . 1 178 80 58 THR H H 8.865 . 1 179 80 58 THR CA C 61.946 . 1 180 80 58 THR HA H 5.001 . 1 181 80 58 THR CB C 69.353 . 1 182 80 58 THR HB H 4.007 . 1 183 80 58 THR CG2 C 21.212 . 1 184 80 58 THR HG2 H 1.086 . 1 185 81 59 SER N N 125.683 . 1 186 81 59 SER H H 9.442 . 1 187 81 59 SER CA C 57.609 . 1 188 81 59 SER HA H 4.807 . 1 189 81 59 SER CB C 65.352 . 1 190 81 59 SER HB3 H 3.462 . 2 191 81 59 SER HB2 H 4.101 . 2 192 82 60 THR N N 118.993 . 1 193 82 60 THR H H 8.66 . 1 194 82 60 THR CA C 61.067 . 1 195 82 60 THR HA H 5.035 . 1 196 82 60 THR CB C 70.389 . 1 197 82 60 THR HB H 3.981 . 1 198 82 60 THR CG2 C 21.706 . 1 199 82 60 THR HG2 H 1.179 . 1 200 83 61 PHE N N 125.167 . 1 201 83 61 PHE H H 8.92 . 1 202 83 61 PHE CA C 56.771 . 1 203 83 61 PHE HA H 4.921 . 1 204 83 61 PHE CB C 40.869 . 1 205 83 61 PHE HB3 H 3.113 . 2 206 83 61 PHE HB2 H 3.219 . 2 207 83 61 PHE HD1 H 7.2 . 3 208 83 61 PHE HE1 H 7.2 . 3 209 84 62 LEU N N 123.491 . 1 210 84 62 LEU H H 8.491 . 1 211 84 62 LEU CA C 54.357 . 1 212 84 62 LEU HA H 4.69 . 1 213 84 62 LEU CB C 42.94 . 1 214 84 62 LEU HB3 H 1.57 . 2 215 84 62 LEU HB2 H 1.65 . 2 216 84 62 LEU CG C 27.403 . 1 217 84 62 LEU CD1 C 25.331 . 1 218 84 62 LEU HD1 H 0.859 . 2 219 84 62 LEU CD2 C 23.778 . 1 220 84 62 LEU HD2 H 0.821 . 2 221 85 63 ARG N N 122.718 . 1 222 85 63 ARG H H 8.311 . 1 223 85 63 ARG CA C 55.575 . 1 224 85 63 ARG HA H 4.334 . 1 225 85 63 ARG CB C 32.157 . 1 226 86 64 LYS HA H 3.921 . 1 227 87 65 ASN N N 114.644 . 1 228 87 65 ASN H H 8.588 . 1 229 87 65 ASN CA C 53.816 . 1 230 87 65 ASN HA H 4.473 . 1 231 87 65 ASN CB C 38.279 . 1 232 87 65 ASN HB2 H 2.903 . 2 233 88 66 GLN CA C 55.26 . 1 234 88 66 GLN HA H 4.52 . 1 235 88 66 GLN CB C 32.064 . 1 236 88 66 GLN HB2 H 2.33 . 2 237 88 66 GLN CG C 27.403 . 1 238 88 66 GLN HG2 H 2.001 . 2 239 89 67 CYS N N 125.995 . 1 240 89 67 CYS H H 8.477 . 1 241 89 67 CYS CA C 52.272 . 1 242 89 67 CYS HA H 4.758 . 1 243 89 67 CYS CB C 19.615 . 1 244 89 67 CYS HB2 H 1.301 . 1 245 90 68 GLU N N 122.959 . 1 246 90 68 GLU H H 8.661 . 1 247 90 68 GLU CA C 55.37 . 1 248 90 68 GLU HA H 4.553 . 1 249 90 68 GLU CB C 32.064 . 1 250 90 68 GLU HB3 H 1.828 . 2 251 90 68 GLU HB2 H 1.95 . 2 252 90 68 GLU CG C 36.207 . 1 253 90 68 GLU HG2 H 2.153 . 2 254 91 69 THR N N 118.526 . 1 255 91 69 THR H H 8.523 . 1 256 91 69 THR CA C 61.067 . 1 257 91 69 THR HA H 5.234 . 1 258 91 69 THR CB C 70.907 . 1 259 91 69 THR HB H 3.92 . 1 260 91 69 THR CG2 C 21.706 . 1 261 91 69 THR HG2 H 1.105 . 1 262 92 70 LYS N N 125.983 . 1 263 92 70 LYS H H 8.962 . 1 264 92 70 LYS CA C 54.837 . 1 265 92 70 LYS HA H 4.479 . 1 266 92 70 LYS CB C 35.891 . 1 267 92 70 LYS HB3 H 1.757 . 2 268 92 70 LYS HB2 H 1.836 . 2 269 92 70 LYS CG C 24.814 . 1 270 92 70 LYS HG2 H 1.487 . 2 271 92 70 LYS CD C 28.957 . 1 272 92 70 LYS HD2 H 1.671 . 2 273 92 70 LYS CE C 41.904 . 1 274 92 70 LYS HE2 H 3.128 . 2 275 93 71 ILE CA C 60.031 . 1 276 93 71 ILE HA H 5.002 . 1 277 93 71 ILE CB C 40.351 . 1 278 93 71 ILE HB H 1.674 . 1 279 93 71 ILE CG1 C 27.921 . 1 280 93 71 ILE HG13 H 1.153 . 4 281 93 71 ILE HG12 H 1.472 . 4 282 93 71 ILE CD1 C 13.938 . 1 283 93 71 ILE HD1 H 0.771 . 1 284 93 71 ILE CG2 C 17.563 . 1 285 93 71 ILE HG2 H 0.833 . 4 286 94 72 MET N N 127.538 . 1 287 94 72 MET H H 8.938 . 1 288 94 72 MET CA C 54.85 . 1 289 94 72 MET HA H 4.699 . 1 290 94 72 MET CB C 36.725 . 1 291 94 72 MET HB3 H 1.748 . 2 292 94 72 MET HB2 H 1.82 . 2 293 94 72 MET CG C 31.505 . 1 294 94 72 MET HG2 H 2.095 . 2 295 95 73 VAL N N 125.991 . 1 296 95 73 VAL H H 8.532 . 1 297 95 73 VAL CA C 62.139 . 1 298 95 73 VAL HA H 4.677 . 1 299 95 73 VAL CB C 32.922 . 1 300 95 73 VAL HB H 2.058 . 1 301 95 73 VAL CG2 C 21.175 . 1 302 95 73 VAL HG2 H 0.953 . 2 303 95 73 VAL CG1 C 21.229 . 1 304 95 73 VAL HG1 H 1.002 . 2 305 96 74 LEU N N 128.064 . 1 306 96 74 LEU H H 9.297 . 1 307 96 74 LEU CA C 52.78 . 1 308 96 74 LEU HA H 5.043 . 1 309 96 74 LEU CB C 42.422 . 1 310 96 74 LEU HB2 H 1.387 . 2 311 96 74 LEU CG C 27.921 . 1 312 96 74 LEU CD1 C 25.806 . 1 313 96 74 LEU HD1 H 0.578 . 2 314 96 74 LEU CD2 C 24.296 . 1 315 96 74 LEU HD2 H 0.35 . 2 316 97 75 GLN N N 125.206 . 1 317 97 75 GLN H H 9.38 . 1 318 97 75 GLN CA C 52.78 . 1 319 97 75 GLN HA H 5.013 . 1 320 97 75 GLN CB C 29.475 . 1 321 97 75 GLN HB3 H 2.083 . 2 322 97 75 GLN HB2 H 2.148 . 2 323 97 75 GLN CG C 33.618 . 1 324 97 75 GLN HG2 H 2.438 . 2 325 98 76 PRO CA C 64.174 . 1 326 98 76 PRO HA H 4.31 . 1 327 98 76 PRO CB C 32.064 . 1 328 98 76 PRO HB3 H 2.053 . 2 329 98 76 PRO HB2 H 2.424 . 2 330 98 76 PRO CG C 26.885 . 1 331 98 76 PRO HG3 H 1.659 . 2 332 98 76 PRO HG2 H 2.213 . 2 333 98 76 PRO CD C 51.227 . 1 334 98 76 PRO HD3 H 3.818 . 2 335 98 76 PRO HD2 H 3.857 . 2 336 99 77 ALA N N 126.828 . 1 337 99 77 ALA H H 8.141 . 1 338 99 77 ALA CA C 50.709 . 1 339 99 77 ALA HA H 4.677 . 1 340 99 77 ALA CB C 20.152 . 1 341 99 77 ALA HB H 1.095 . 1 342 100 78 GLY N N 108.562 . 1 343 100 78 GLY H H 8.018 . 1 344 100 78 GLY CA C 45.78 . 1 345 100 78 GLY HA3 H 3.578 . 2 346 100 78 GLY HA2 H 4.188 . 2 347 101 79 ALA N N 126.841 . 1 348 101 79 ALA H H 8.088 . 1 349 101 79 ALA CA C 50.191 . 1 350 101 79 ALA HA H 4.638 . 1 351 101 79 ALA CB C 18.482 . 1 352 101 79 ALA HB H 1.287 . 1 353 102 80 PRO CA C 63.652 . 1 354 102 80 PRO HA H 4.403 . 1 355 102 80 PRO CB C 32.064 . 1 356 102 80 PRO HB3 H 2.129 . 2 357 102 80 PRO HB2 H 2.541 . 2 358 102 80 PRO CG C 27.918 . 1 359 102 80 PRO HG3 H 1.955 . 2 360 102 80 PRO HG2 H 2.36 . 2 361 102 80 PRO CD C 50.191 . 1 362 102 80 PRO HD3 H 3.649 . 2 363 102 80 PRO HD2 H 3.684 . 2 364 103 81 GLY N N 111.66 . 1 365 103 81 GLY H H 8.202 . 1 366 103 81 GLY CA C 44.611 . 1 367 103 81 GLY HA3 H 2.418 . 2 368 103 81 GLY HA2 H 3.659 . 2 369 104 82 HIS N N 118.587 . 1 370 104 82 HIS H H 7.625 . 1 371 104 82 HIS CA C 54.852 . 1 372 104 82 HIS HA H 5.187 . 1 373 104 82 HIS CB C 31.546 . 1 374 104 82 HIS HB3 H 2.795 . 2 375 104 82 HIS HB2 H 3.092 . 2 376 105 83 TYR N N 122.981 . 1 377 105 83 TYR H H 9.254 . 1 378 105 83 TYR CA C 56.707 . 1 379 105 83 TYR HA H 5.403 . 1 380 105 83 TYR CB C 44.494 . 1 381 105 83 TYR HB3 H 2.49 . 2 382 105 83 TYR HB2 H 3.062 . 2 383 105 83 TYR HD1 H 6.575 . 3 384 105 83 TYR HD2 H 6.588 . 3 385 105 83 TYR HE1 H 7.025 . 3 386 105 83 TYR HE2 H 7.115 . 3 387 106 84 THR N N 112.176 . 1 388 106 84 THR H H 9.46 . 1 389 106 84 THR CA C 60.031 . 1 390 106 84 THR HA H 5.463 . 1 391 106 84 THR CB C 71.943 . 1 392 106 84 THR HB H 4.099 . 1 393 106 84 THR CG2 C 21.706 . 1 394 106 84 THR HG2 H 1.119 . 1 395 112 90 SER CA C 57.923 . 1 396 112 90 SER HA H 4.45 . 1 397 112 90 SER CB C 64.692 . 1 398 112 90 SER HB3 H 3.74 . 2 399 112 90 SER HB2 H 3.944 . 2 400 113 91 GLY N N 111.143 . 1 401 113 91 GLY H H 7.986 . 1 402 113 91 GLY CA C 45.963 . 1 403 113 91 GLY HA3 H 3.781 . 2 404 113 91 GLY HA2 H 4.025 . 2 405 114 92 SER N N 115.327 . 1 406 114 92 SER H H 7.783 . 1 407 114 92 SER CA C 58.512 . 1 408 114 92 SER HA H 4.453 . 1 409 114 92 SER CB C 64.251 . 1 410 114 92 SER HB3 H 3.696 . 2 411 114 92 SER HB2 H 3.848 . 2 412 115 93 ILE N N 123.279 . 1 413 115 93 ILE H H 8.346 . 1 414 115 93 ILE CA C 60.031 . 1 415 115 93 ILE HA H 4.581 . 1 416 115 93 ILE CB C 38.797 . 1 417 115 93 ILE HB H 1.719 . 1 418 115 93 ILE CG1 C 27.403 . 1 419 115 93 ILE HG12 H 1.506 . 1 420 115 93 ILE CD1 C 12.384 . 1 421 115 93 ILE HD1 H 0.82 . 1 422 115 93 ILE CG2 C 17.563 . 1 423 115 93 ILE HG2 H 0.82 . 1 424 116 94 HIS N N 127.638 . 1 425 116 94 HIS H H 9.194 . 1 426 117 95 SER N N 117.328 . 1 427 117 95 SER H H 9.092 . 1 428 117 95 SER CA C 56.924 . 1 429 117 95 SER HA H 5.104 . 1 430 117 95 SER CB C 64.174 . 1 431 117 95 SER HB2 H 3.898 . 2 432 118 96 VAL CA C 61.015 . 1 433 118 96 VAL HA H 5.032 . 1 434 118 96 VAL CB C 35.172 . 1 435 118 96 VAL HB H 1.876 . 1 436 118 96 VAL CG1 C 20.69 . 1 437 118 96 VAL HG1 H 0.806 . 2 438 119 97 SER N N 121.039 . 1 439 119 97 SER H H 9.012 . 1 440 119 97 SER CA C 56.128 . 1 441 119 97 SER HA H 5.607 . 1 442 119 97 SER CB C 65.728 . 1 443 119 97 SER HB3 H 3.649 . 2 444 119 97 SER HB2 H 3.758 . 2 445 120 98 VAL N N 124.768 . 1 446 120 98 VAL H H 8.481 . 1 447 120 98 VAL CA C 62.103 . 1 448 120 98 VAL HA H 3.985 . 1 449 120 98 VAL CB C 29.132 . 1 450 120 98 VAL HB H 1.328 . 1 451 120 98 VAL CG2 C 18.599 . 1 452 120 98 VAL HG2 H 0.149 . 2 453 120 98 VAL CG1 C 21.188 . 1 454 120 98 VAL HG1 H 0.395 . 2 455 121 99 VAL N N 128.859 . 1 456 121 99 VAL H H 8.338 . 1 457 121 99 VAL CA C 65.022 . 1 458 121 99 VAL HA H 3.679 . 1 459 121 99 VAL CB C 32.582 . 1 460 121 99 VAL HB H 1.645 . 1 461 121 99 VAL CG2 C 21.188 . 1 462 121 99 VAL HG2 H 0.832 . 2 463 121 99 VAL CG1 C 22.197 . 1 464 121 99 VAL HG1 H 0.909 . 2 465 122 100 GLU N N 113.652 . 1 466 122 100 GLU H H 7.199 . 1 467 122 100 GLU CA C 54.852 . 1 468 122 100 GLU HA H 4.721 . 1 469 122 100 GLU CB C 34.136 . 1 470 122 100 GLU HB3 H 1.857 . 2 471 122 100 GLU HB2 H 2.003 . 2 472 122 100 GLU CG C 36.725 . 1 473 123 101 ALA N N 124.286 . 1 474 123 101 ALA H H 8.7 . 1 475 123 101 ALA CA C 52.274 . 1 476 123 101 ALA HA H 4.292 . 1 477 123 101 ALA CB C 21.697 . 1 478 123 101 ALA HB H 1.3 . 1 479 127 105 GLU N N 118.774 . 1 480 127 105 GLU H H 7.948 . 1 481 127 105 GLU CA C 59.513 . 1 482 127 105 GLU HA H 4.776 . 1 483 127 105 GLU HB3 H 2.011 . 2 484 127 105 GLU HB2 H 2.376 . 2 485 128 106 TYR N N 118.293 . 1 486 128 106 TYR H H 9.324 . 1 487 128 106 TYR CA C 58.104 . 1 488 128 106 TYR CB C 42.286 . 1 489 128 106 TYR HD1 H 6.873 . 3 490 128 106 TYR HE1 H 6.592 . 3 491 129 107 ALA N N 120.238 . 1 492 129 107 ALA H H 9.013 . 1 493 129 107 ALA CA C 51.734 . 1 494 129 107 ALA HA H 4.688 . 1 495 129 107 ALA CB C 22.742 . 1 496 129 107 ALA HB H 0.892 . 1 497 130 108 LEU N N 123.351 . 1 498 130 108 LEU H H 8.921 . 1 499 130 108 LEU CA C 53.818 . 1 500 130 108 LEU HA H 5.223 . 1 501 130 108 LEU CB C 43.976 . 1 502 130 108 LEU HB2 H 1.25 . 2 503 130 108 LEU CG C 27.921 . 1 504 130 108 LEU HG H 1.402 . 1 505 130 108 LEU CD1 C 24.814 . 1 506 130 108 LEU HD1 H 0.506 . 2 507 130 108 LEU CD2 C 24.814 . 1 508 130 108 LEU HD2 H 0.707 . 2 509 131 109 LEU N N 124.745 . 1 510 131 109 LEU H H 8.92 . 1 511 131 109 LEU CA C 54.495 . 1 512 131 109 LEU HA H 5.413 . 1 513 131 109 LEU CB C 45.163 . 1 514 131 109 LEU HB2 H 1.65 . 2 515 131 109 LEU CG C 30.51 . 1 516 131 109 LEU HG H 1.44 . 1 517 131 109 LEU CD1 C 25.362 . 1 518 131 109 LEU HD1 H 0.528 . 2 519 132 110 PHE N N 121.389 . 1 520 132 110 PHE H H 9.189 . 1 521 132 110 PHE CA C 56.3 . 1 522 132 110 PHE HA H 5.665 . 1 523 132 110 PHE CB C 43.458 . 1 524 132 110 PHE HB2 H 3.056 . 2 525 133 111 SER N N 125.183 . 1 526 133 111 SER H H 9.059 . 1 527 133 111 SER CA C 55.877 . 1 528 133 111 SER HA H 5.703 . 1 529 133 111 SER CB C 65.21 . 1 530 133 111 SER HB2 H 3.74 . 2 531 134 112 ARG N N 120.248 . 1 532 134 112 ARG H H 8.675 . 1 533 134 112 ARG CA C 53.298 . 1 534 134 112 ARG HA H 5.019 . 1 535 134 112 ARG CB C 34.045 . 1 536 134 112 ARG HB2 H 1.748 . 2 537 134 112 ARG CG C 26.367 . 1 538 134 112 ARG HG2 H 1.581 . 2 539 134 112 ARG CD C 43.458 . 1 540 134 112 ARG HD3 H 3.162 . 2 541 134 112 ARG HD2 H 3.253 . 2 542 135 113 GLY N N 108.924 . 1 543 135 113 GLY H H 8.161 . 1 544 135 113 GLY CA C 45.649 . 1 545 135 113 GLY HA3 H 4.025 . 2 546 135 113 GLY HA2 H 4.31 . 2 547 136 114 THR N N 112.636 . 1 548 136 114 THR H H 8.47 . 1 549 136 114 THR CA C 60.55 . 1 550 136 114 THR HA H 4.415 . 1 551 136 114 THR CB C 69.871 . 1 552 136 114 THR HB H 4.063 . 1 553 136 114 THR CG2 C 21.17 . 1 554 136 114 THR HG2 H 0.696 . 1 555 137 115 LYS N N 121.471 . 1 556 137 115 LYS H H 8.094 . 1 557 137 115 LYS CA C 56.657 . 1 558 137 115 LYS HA H 4.432 . 1 559 137 115 LYS CB C 34.199 . 1 560 137 115 LYS HB3 H 1.835 . 2 561 137 115 LYS HB2 H 1.783 . 2 562 137 115 LYS CG C 29.053 . 1 563 137 115 LYS HG2 H 1.647 . 2 564 137 115 LYS CD C 24.828 . 1 565 137 115 LYS HD2 H 1.448 . 2 566 137 115 LYS CE C 41.897 . 1 567 137 115 LYS HE2 H 2.91 . 2 568 138 116 GLY N N 112.176 . 1 569 138 116 GLY H H 8.521 . 1 570 138 116 GLY CA C 44.684 . 1 571 138 116 GLY HA3 H 3.883 . 2 572 138 116 GLY HA2 H 4.5 . 2 573 140 118 GLY CA C 38.457 . 1 574 141 119 GLN N N 119.422 . 1 575 141 119 GLN H H 7.956 . 1 576 141 119 GLN CA C 57.445 . 1 577 141 119 GLN HA H 4.034 . 1 578 141 119 GLN CB C 28.997 . 1 579 141 119 GLN HB3 H 2.031 . 2 580 141 119 GLN HB2 H 2.235 . 2 581 141 119 GLN CG C 33.053 . 1 582 141 119 GLN HG2 H 2.25 . 2 583 142 120 ASP N N 118.574 . 1 584 142 120 ASP H H 8.466 . 1 585 142 120 ASP CA C 54.334 . 1 586 142 120 ASP HA H 4.637 . 1 587 142 120 ASP CB C 40.869 . 1 588 142 120 ASP HB3 H 2.626 . 2 589 142 120 ASP HB2 H 2.733 . 2 590 143 121 PHE N N 122.16 . 1 591 143 121 PHE H H 8.073 . 1 592 143 121 PHE CA C 58.045 . 1 593 143 121 PHE HA H 4.631 . 1 594 143 121 PHE CB C 40.154 . 1 595 143 121 PHE HB3 H 3.255 . 2 596 143 121 PHE HB2 H 2.721 . 2 597 143 121 PHE HD1 H 6.818 . 3 598 145 123 MET N N 121.877 . 1 599 145 123 MET H H 8.515 . 1 600 145 123 MET CA C 54.852 . 1 601 145 123 MET HA H 5.18 . 1 602 145 123 MET CB C 37.761 . 1 603 145 123 MET HB2 H 1.81 . 2 604 145 123 MET CG C 31.546 . 1 605 145 123 MET HG3 H 2.177 . 2 606 145 123 MET HG2 H 2.338 . 2 607 146 124 ALA N N 132.633 . 1 608 146 124 ALA H H 9.803 . 1 609 146 124 ALA CA C 50.191 . 1 610 146 124 ALA HA H 5.714 . 1 611 146 124 ALA CB C 22.742 . 1 612 146 124 ALA HB H 1.574 . 1 613 147 125 THR N N 118.218 . 1 614 147 125 THR H H 9.192 . 1 615 147 125 THR CA C 62.103 . 1 616 147 125 THR HA H 4.947 . 1 617 147 125 THR CB C 71.425 . 1 618 147 125 THR HB H 3.684 . 1 619 147 125 THR CG2 C 21.188 . 1 620 147 125 THR HG2 H 0.785 . 1 621 148 126 LEU N N 128.458 . 1 622 148 126 LEU H H 8.415 . 1 623 148 126 LEU CA C 52.487 . 1 624 148 126 LEU HA H 4.427 . 1 625 148 126 LEU CB C 42.438 . 1 626 148 126 LEU HB3 H 1.467 . 2 627 148 126 LEU HB2 H 1.485 . 2 628 148 126 LEU HG H 2.243 . 1 629 148 126 LEU HD1 H 0.693 . 2 630 148 126 LEU HD2 H 0.619 . 2 631 149 127 TYR N N 127.663 . 1 632 149 127 TYR H H 9.371 . 1 633 149 127 TYR CA C 55.348 . 1 634 149 127 TYR HA H 5.677 . 1 635 149 127 TYR CB C 40.351 . 1 636 149 127 TYR HB3 H 2.342 . 2 637 149 127 TYR HB2 H 2.988 . 2 638 149 127 TYR HD1 H 6.723 . 3 639 149 127 TYR HE1 H 6.81 . 3 640 149 127 TYR HE2 H 6.836 . 3 641 149 127 TYR HD2 H 6.81 . 3 642 150 128 SER N N 113.421 . 1 643 150 128 SER H H 9.739 . 1 644 150 128 SER CA C 55.37 . 1 645 150 128 SER HA H 5.979 . 1 646 150 128 SER CB C 65.728 . 1 647 150 128 SER HB3 H 3.822 . 2 648 150 128 SER HB2 H 4.066 . 2 649 151 129 ARG N N 126.083 . 1 650 151 129 ARG H H 8.659 . 1 651 151 129 ARG CA C 57.017 . 1 652 151 129 ARG HA H 4.155 . 1 653 151 129 ARG CB C 31.704 . 1 654 151 129 ARG HB2 H 2.087 . 2 655 151 129 ARG HG2 H 1.991 . 2 656 152 130 THR N N 108.349 . 1 657 152 130 THR H H 8.225 . 1 658 152 130 THR CA C 59.513 . 1 659 152 130 THR HA H 4.825 . 1 660 152 130 THR CB C 70.907 . 1 661 152 130 THR HB H 4.468 . 1 662 152 130 THR CG2 C 36.725 . 1 663 152 130 THR HG2 H 1.259 . 1 664 153 131 GLN CA C 57.172 . 1 665 153 131 GLN HA H 3.721 . 1 666 153 131 GLN CB C 28.957 . 1 667 153 131 GLN HB3 H 1.587 . 2 668 153 131 GLN HB2 H 1.887 . 2 669 153 131 GLN CG C 33.618 . 1 670 153 131 GLN HG3 H 1.291 . 2 671 153 131 GLN HG2 H 1.338 . 2 672 154 132 THR N N 109.382 . 1 673 154 132 THR H H 7.293 . 1 674 154 132 THR CA C 60.549 . 1 675 154 132 THR HA H 4.305 . 1 676 154 132 THR CB C 69.871 . 1 677 154 132 THR HB H 4.018 . 1 678 154 132 THR CG2 C 21.706 . 1 679 154 132 THR HG2 H 1.095 . 1 680 155 133 LEU N N 124.355 . 1 681 155 133 LEU H H 8.513 . 1 682 155 133 LEU CA C 53.298 . 1 683 155 133 LEU HA H 4.604 . 1 684 155 133 LEU CB C 44.494 . 1 685 155 133 LEU HB2 H 1.454 . 2 686 155 133 LEU CG C 26.745 . 1 687 155 133 LEU HG H 1.631 . 1 688 155 133 LEU CD1 C 25.849 . 1 689 155 133 LEU HD1 H 0.834 . 2 690 155 133 LEU CD2 C 24.69 . 1 691 155 133 LEU HD2 H 0.793 . 2 692 156 134 LYS N N 124.185 . 1 693 156 134 LYS H H 8.212 . 1 694 156 134 LYS CA C 55.888 . 1 695 156 134 LYS HA H 4.345 . 1 696 156 134 LYS CB C 33.618 . 1 697 156 134 LYS HB3 H 1.754 . 2 698 156 134 LYS HB2 H 2.085 . 2 699 156 134 LYS CG C 25.241 . 1 700 156 134 LYS HG2 H 1.557 . 2 701 156 134 LYS CD C 29.475 . 1 702 156 134 LYS HD2 H 1.754 . 2 703 156 134 LYS CE C 41.893 . 1 704 156 134 LYS HE2 H 2.994 . 2 705 157 135 ASP N N 124.379 . 1 706 157 135 ASP H H 8.932 . 1 707 157 135 ASP CA C 57.959 . 1 708 157 135 ASP HA H 4.119 . 1 709 157 135 ASP CB C 39.833 . 1 710 157 135 ASP HB3 H 2.56 . 2 711 157 135 ASP HB2 H 2.664 . 2 712 158 136 GLU N N 118.356 . 1 713 158 136 GLU H H 9.551 . 1 714 158 136 GLU CA C 59.508 . 1 715 158 136 GLU HA H 4.107 . 1 716 158 136 GLU CB C 29.475 . 1 717 158 136 GLU HB3 H 1.971 . 2 718 158 136 GLU HB2 H 2.079 . 2 719 158 136 GLU CG C 36.725 . 1 720 158 136 GLU HG2 H 2.278 . 2 721 159 137 LEU N N 119.624 . 1 722 159 137 LEU H H 7.24 . 1 723 159 137 LEU CA C 56.406 . 1 724 159 137 LEU HA H 4.066 . 1 725 159 137 LEU CB C 41.386 . 1 726 159 137 LEU HB3 H 1.463 . 2 727 159 137 LEU HB2 H 1.785 . 2 728 159 137 LEU CG C 27.403 . 1 729 159 137 LEU CD1 C 24.781 . 1 730 159 137 LEU HD1 H 0.716 . 2 731 159 137 LEU CD2 C 23.78 . 1 732 159 137 LEU HD2 H 0.483 . 2 733 160 138 LYS N N 119.814 . 1 734 160 138 LYS H H 7.392 . 1 735 160 138 LYS CA C 60.632 . 1 736 160 138 LYS HA H 3.946 . 1 737 160 138 LYS CB C 31.534 . 1 738 160 138 LYS HB3 H 1.488 . 2 739 160 138 LYS HB2 H 1.794 . 2 740 160 138 LYS CG C 25.798 . 1 741 160 138 LYS HG2 H 1.275 . 2 742 160 138 LYS CD C 29.382 . 1 743 160 138 LYS HD2 H 1.102 . 2 744 160 138 LYS CE C 41.503 . 1 745 160 138 LYS HE2 H 2.322 . 2 746 161 139 GLU N N 119.823 . 1 747 161 139 GLU H H 7.864 . 1 748 161 139 GLU CA C 59.52 . 1 749 161 139 GLU HA H 4.066 . 1 750 161 139 GLU CB C 28.904 . 1 751 161 139 GLU HB2 H 1.303 . 2 752 161 139 GLU HG3 H 1.601 . 2 753 161 139 GLU HG2 H 1.803 . 2 754 162 140 LYS N N 120.574 . 1 755 162 140 LYS H H 7.786 . 1 756 162 140 LYS CA C 59.513 . 1 757 162 140 LYS HA H 4.068 . 1 758 162 140 LYS CB C 32.064 . 1 759 162 140 LYS HB3 H 1.806 . 2 760 162 140 LYS HB2 H 2.04 . 2 761 162 140 LYS CG C 23.778 . 1 762 162 140 LYS HG3 H 1.303 . 2 763 162 140 LYS HG2 H 1.601 . 2 764 162 140 LYS CD C 28.957 . 1 765 162 140 LYS HD2 H 1.707 . 2 766 162 140 LYS CE C 40.351 . 1 767 162 140 LYS HE3 H 2.793 . 2 768 162 140 LYS HE2 H 2.874 . 2 769 163 141 PHE N N 119.056 . 1 770 163 141 PHE H H 8.557 . 1 771 163 141 PHE CA C 61.585 . 1 772 163 141 PHE HA H 4.387 . 1 773 163 141 PHE CB C 39.833 . 1 774 163 141 PHE HB2 H 3.36 . 2 775 163 141 PHE HD1 H 7.041 . 3 776 164 142 THR N N 120.25 . 1 777 164 142 THR H H 8.784 . 1 778 164 142 THR CA C 67.282 . 1 779 164 142 THR HA H 3.731 . 1 780 164 142 THR CB C 67.8 . 1 781 164 142 THR HB H 4.442 . 1 782 164 142 THR CG2 C 21.706 . 1 783 164 142 THR HG2 H 1.275 . 1 784 165 143 THR N N 118.592 . 1 785 165 143 THR H H 8.597 . 1 786 165 143 THR CA C 66.764 . 1 787 165 143 THR HA H 3.731 . 1 788 165 143 THR CB C 68.318 . 1 789 165 143 THR HB H 4.245 . 1 790 165 143 THR CG2 C 21.706 . 1 791 165 143 THR HG2 H 1.243 . 1 792 166 144 PHE N N 122.705 . 1 793 166 144 PHE H H 8.293 . 1 794 166 144 PHE CA C 61.067 . 1 795 166 144 PHE HA H 4.149 . 1 796 166 144 PHE CB C 39.833 . 1 797 166 144 PHE HB3 H 2.838 . 2 798 166 144 PHE HB2 H 3.294 . 2 799 166 144 PHE HD1 H 6.989 . 3 800 167 145 SER N N 115.719 . 1 801 167 145 SER H H 8.035 . 1 802 167 145 SER CA C 63.656 . 1 803 167 145 SER HA H 3.282 . 1 804 167 145 SER CB C 62.103 . 1 805 167 145 SER HB3 H 3.04 . 2 806 167 145 SER HB2 H 3.561 . 2 807 168 146 LYS N N 121.473 . 1 808 168 146 LYS H H 8.041 . 1 809 168 146 LYS CA C 58.477 . 1 810 168 146 LYS HA H 4.44 . 1 811 168 146 LYS CB C 32.064 . 1 812 168 146 LYS HB3 H 1.671 . 2 813 168 146 LYS HB2 H 1.774 . 2 814 168 146 LYS CG C 29.478 . 1 815 168 146 LYS HG2 H 1.563 . 2 816 168 146 LYS CD C 25.699 . 1 817 168 146 LYS HD3 H 1.556 . 2 818 168 146 LYS HD2 H 1.282 . 2 819 168 146 LYS CE C 41.386 . 1 820 168 146 LYS HE3 H 2.953 . 2 821 168 146 LYS HE2 H 3.17 . 2 822 169 147 ALA N N 123.496 . 1 823 169 147 ALA H H 7.701 . 1 824 169 147 ALA CA C 53.816 . 1 825 169 147 ALA HA H 4.065 . 1 826 169 147 ALA CB C 17.045 . 1 827 169 147 ALA HB H 1.32 . 1 828 170 148 GLN N N 113.873 . 1 829 170 148 GLN H H 7.056 . 1 830 170 148 GLN CA C 52.78 . 1 831 170 148 GLN HA H 4.161 . 1 832 170 148 GLN CB C 26.885 . 1 833 170 148 GLN HB3 H 1.354 . 2 834 170 148 GLN HB2 H 2.097 . 2 835 170 148 GLN CG C 31.028 . 1 836 170 148 GLN HG2 H 1.542 . 2 837 171 149 GLY N N 106.345 . 1 838 171 149 GLY H H 7.644 . 1 839 171 149 GLY CA C 45.271 . 1 840 171 149 GLY HA3 H 3.64 . 2 841 171 149 GLY HA2 H 4.085 . 2 842 172 150 LEU N N 120.967 . 1 843 172 150 LEU H H 7.356 . 1 844 172 150 LEU CA C 53.298 . 1 845 172 150 LEU HA H 4.554 . 1 846 172 150 LEU CB C 40.869 . 1 847 172 150 LEU HB2 H 1.309 . 2 848 172 150 LEU CG C 27.403 . 1 849 172 150 LEU HG H 1.012 . 1 850 172 150 LEU CD1 C 23.778 . 1 851 172 150 LEU HD1 H 0.654 . 2 852 172 150 LEU CD2 C 25.331 . 1 853 172 150 LEU HD2 H 0.593 . 2 854 173 151 THR N N 111.812 . 1 855 173 151 THR H H 9.062 . 1 856 173 151 THR CA C 60.031 . 1 857 173 151 THR HA H 4.58 . 1 858 173 151 THR CB C 71.425 . 1 859 173 151 THR HB H 4.493 . 1 860 173 151 THR CG2 C 21.706 . 1 861 173 151 THR HG2 H 1.199 . 1 862 174 152 GLU N N 118.607 . 1 863 174 152 GLU H H 9.127 . 1 864 174 152 GLU CA C 60.549 . 1 865 174 152 GLU HA H 3.882 . 1 866 174 152 GLU CB C 29.475 . 1 867 174 152 GLU HB2 H 2.068 . 2 868 174 152 GLU CG C 37.243 . 1 869 174 152 GLU HG3 H 2.308 . 2 870 174 152 GLU HG2 H 2.404 . 2 871 175 153 GLU N N 115.804 . 1 872 175 153 GLU H H 8.125 . 1 873 175 153 GLU CA C 57.959 . 1 874 175 153 GLU HA H 4.147 . 1 875 175 153 GLU CB C 29.475 . 1 876 175 153 GLU HB3 H 1.906 . 2 877 175 153 GLU HB2 H 2.011 . 2 878 175 153 GLU CG C 36.725 . 1 879 175 153 GLU HG2 H 2.275 . 2 880 176 154 ASP N N 118.756 . 1 881 176 154 ASP H H 7.826 . 1 882 176 154 ASP CA C 54.334 . 1 883 176 154 ASP HA H 4.86 . 1 884 176 154 ASP CB C 42.94 . 1 885 176 154 ASP HB3 H 2.723 . 2 886 176 154 ASP HB2 H 3.171 . 2 887 177 155 ILE N N 117.351 . 1 888 177 155 ILE H H 7.114 . 1 889 177 155 ILE CA C 61.082 . 1 890 177 155 ILE HA H 4.332 . 1 891 177 155 ILE CB C 40.282 . 1 892 177 155 ILE HB H 1.707 . 1 893 177 155 ILE CG1 C 26.827 . 1 894 177 155 ILE CD1 C 16.133 . 1 895 177 155 ILE HD1 H 0.513 . 1 896 177 155 ILE CG2 C 17.602 . 1 897 177 155 ILE HG2 H 0.704 . 1 898 178 156 VAL N N 126.284 . 1 899 178 156 VAL H H 9.224 . 1 900 178 156 VAL CA C 60.436 . 1 901 178 156 VAL HA H 4.52 . 1 902 178 156 VAL CB C 36.207 . 1 903 178 156 VAL HB H 2.059 . 1 904 178 156 VAL CG1 C 21.706 . 1 905 178 156 VAL HG1 H 0.961 . 1 906 179 157 PHE N N 124.737 . 1 907 179 157 PHE H H 8.68 . 1 908 179 157 PHE CA C 57.959 . 1 909 179 157 PHE HA H 5.017 . 1 910 179 157 PHE CB C 38.279 . 1 911 179 157 PHE HB3 H 2.902 . 2 912 179 157 PHE HB2 H 3.163 . 2 913 179 157 PHE HD1 H 7.252 . 3 914 180 158 LEU N N 125.619 . 1 915 180 158 LEU H H 7.511 . 1 916 180 158 LEU CA C 52.78 . 1 917 180 158 LEU HA H 4.384 . 1 918 180 158 LEU CB C 41.386 . 1 919 180 158 LEU HB3 H 1.346 . 2 920 180 158 LEU HB2 H 1.682 . 2 921 180 158 LEU CG C 27.921 . 1 922 180 158 LEU CD1 C 24.368 . 1 923 180 158 LEU HD1 H 0.716 . 2 924 180 158 LEU CD2 C 24.889 . 1 925 180 158 LEU HD2 H 0.774 . 2 926 181 159 PRO CA C 62.103 . 1 927 181 159 PRO HA H 4.73 . 1 928 181 159 PRO CB C 32.582 . 1 929 181 159 PRO HB3 H 2.115 . 2 930 181 159 PRO HB2 H 2.348 . 2 931 181 159 PRO CG C 27.014 . 1 932 181 159 PRO HG2 H 2.075 . 2 933 181 159 PRO CD C 50.716 . 1 934 181 159 PRO HD3 H 3.65 . 2 935 181 159 PRO HD2 H 3.95 . 2 936 182 160 GLN N N 120.237 . 1 937 182 160 GLN H H 8.646 . 1 938 182 160 GLN CA C 54.334 . 1 939 182 160 GLN HA H 4.583 . 1 940 182 160 GLN CB C 28.439 . 1 941 182 160 GLN HB3 H 1.988 . 2 942 182 160 GLN HB2 H 2.185 . 2 943 182 160 GLN CG C 34.136 . 1 944 183 161 PRO CA C 63.138 . 1 945 183 161 PRO HA H 4.27 . 1 946 183 161 PRO CB C 32.064 . 1 947 183 161 PRO HB3 H 1.914 . 2 948 183 161 PRO HB2 H 1.99 . 2 949 183 161 PRO CG C 27.403 . 1 950 183 161 PRO CD C 50.709 . 1 951 184 162 ASP N N 119.751 . 1 952 184 162 ASP H H 8.181 . 1 953 184 162 ASP CA C 54.635 . 1 954 184 162 ASP HA H 4.457 . 1 955 184 162 ASP CB C 40.869 . 1 956 184 162 ASP HB2 H 2.652 . 2 957 185 163 LYS N N 120.664 . 1 958 185 163 LYS H H 8.016 . 1 959 185 163 LYS CA C 56.25 . 1 960 185 163 LYS HA H 4.229 . 1 961 185 163 LYS CB C 33.1 . 1 962 185 163 LYS HB3 H 1.752 . 2 963 185 163 LYS HB2 H 1.845 . 2 964 185 163 LYS CG C 24.814 . 1 965 185 163 LYS HG2 H 1.429 . 2 966 185 163 LYS CD C 28.957 . 1 967 185 163 LYS HD2 H 1.678 . 2 968 185 163 LYS CE C 41.904 . 1 969 185 163 LYS HE2 H 2.995 . 2 970 186 164 CYS N N 123.944 . 1 971 186 164 CYS H H 8.218 . 1 972 186 164 CYS CA C 52.799 . 1 973 186 164 CYS HA H 4.285 . 1 974 186 164 CYS CB C 19.117 . 1 975 186 164 CYS HB2 H 1.356 . 1 976 187 165 ILE N N 119.415 . 1 977 187 165 ILE H H 8.021 . 1 978 187 165 ILE CA C 61.067 . 1 979 187 165 ILE HA H 4.113 . 1 980 187 165 ILE CB C 38.797 . 1 981 187 165 ILE HB H 1.87 . 1 982 187 165 ILE CG1 C 27.403 . 1 983 187 165 ILE HG13 H 1.186 . 4 984 187 165 ILE HG12 H 1.486 . 4 985 187 165 ILE CD1 C 13.42 . 1 986 187 165 ILE HD1 H 0.851 . 1 987 187 165 ILE CG2 C 17.563 . 1 988 187 165 ILE HG2 H 0.906 . 4 989 188 166 GLN N N 124.792 . 1 990 188 166 GLN H H 8.307 . 1 991 188 166 GLN CA C 55.888 . 1 992 188 166 GLN HA H 4.342 . 1 993 188 166 GLN CB C 29.475 . 1 994 188 166 GLN HB3 H 1.956 . 2 995 188 166 GLN HB2 H 2.1 . 2 996 188 166 GLN CG C 33.618 . 1 997 188 166 GLN HG2 H 2.337 . 2 998 189 167 GLU N N 128.308 . 1 999 189 167 GLU H H 8.061 . 1 1000 189 167 GLU CA C 57.959 . 1 1001 189 167 GLU HA H 4.119 . 1 1002 189 167 GLU CB C 31.028 . 1 1003 189 167 GLU HB3 H 1.888 . 2 1004 189 167 GLU HB2 H 2.041 . 2 1005 189 167 GLU CG C 36.725 . 1 1006 189 167 GLU HG2 H 2.197 . 2 stop_ loop_ _Atom_shift_assign_ID_ambiguity 280 '281,285,285,285' '983,984,988,988,988' stop_ save_