data_19270 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignment of the Sigma-1 receptor chaperone domain ; _BMRB_accession_number 19270 _BMRB_flat_file_name bmr19270.str _Entry_type original _Submission_date 2013-05-27 _Accession_date 2013-05-27 _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 Ortega-Roldan 'Jose L.' . . 2 Schnell Jason . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 212 "13C chemical shifts" 297 "15N chemical shifts" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-13 original author . stop_ _Original_release_date 2014-02-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Characterization of the human sigma-1 receptor chaperone domain structure and binding immunoglobulin protein (BiP) interactions.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23760505 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ortega-Roldan 'Jose Luis' . . 2 Ossa Felipe . . 3 Schnell Jason R. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 288 _Journal_issue 29 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 21448 _Page_last 21457 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Sigma-1 receptor chaperone domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label S1ch $S1ch 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_S1ch _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S1ch _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 129 _Mol_residue_sequence ; MNHKVHHHHHHIEGRHMGSR GHSGRYWAEISDTIISGTFH QWREGTTKSEVFYPGETVVH GPGEATAVEWGPNTWMVEYG RGVIPSTLAFALADTVFSTQ DFLTLFYTLRSYARGLRLEL TTYLFGQDP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 95 MET 2 96 ASN 3 97 HIS 4 98 LYS 5 99 VAL 6 100 HIS 7 101 HIS 8 102 HIS 9 103 HIS 10 104 HIS 11 105 HIS 12 106 ILE 13 107 GLU 14 108 GLY 15 109 ARG 16 110 HIS 17 111 MET 18 112 GLY 19 113 SER 20 114 ARG 21 115 GLY 22 116 HIS 23 117 SER 24 118 GLY 25 119 ARG 26 120 TYR 27 121 TRP 28 122 ALA 29 123 GLU 30 124 ILE 31 125 SER 32 126 ASP 33 127 THR 34 128 ILE 35 129 ILE 36 130 SER 37 131 GLY 38 132 THR 39 133 PHE 40 134 HIS 41 135 GLN 42 136 TRP 43 137 ARG 44 138 GLU 45 139 GLY 46 140 THR 47 141 THR 48 142 LYS 49 143 SER 50 144 GLU 51 145 VAL 52 146 PHE 53 147 TYR 54 148 PRO 55 149 GLY 56 150 GLU 57 151 THR 58 152 VAL 59 153 VAL 60 154 HIS 61 155 GLY 62 156 PRO 63 157 GLY 64 158 GLU 65 159 ALA 66 160 THR 67 161 ALA 68 162 VAL 69 163 GLU 70 164 TRP 71 165 GLY 72 166 PRO 73 167 ASN 74 168 THR 75 169 TRP 76 170 MET 77 171 VAL 78 172 GLU 79 173 TYR 80 174 GLY 81 175 ARG 82 176 GLY 83 177 VAL 84 178 ILE 85 179 PRO 86 180 SER 87 181 THR 88 182 LEU 89 183 ALA 90 184 PHE 91 185 ALA 92 186 LEU 93 187 ALA 94 188 ASP 95 189 THR 96 190 VAL 97 191 PHE 98 192 SER 99 193 THR 100 194 GLN 101 195 ASP 102 196 PHE 103 197 LEU 104 198 THR 105 199 LEU 106 200 PHE 107 201 TYR 108 202 THR 109 203 LEU 110 204 ARG 111 205 SER 112 206 TYR 113 207 ALA 114 208 ARG 115 209 GLY 116 210 LEU 117 211 ARG 118 212 LEU 119 213 GLU 120 214 LEU 121 215 THR 122 216 THR 123 217 TYR 124 218 LEU 125 219 PHE 126 220 GLY 127 221 GLN 128 222 ASP 129 223 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 EMBL CAG33356 "OPRS1 [Homo sapiens]" 89.92 223 97.41 98.28 1.35e-74 GB AAB50402 "sigma receptor [Homo sapiens]" 89.92 223 97.41 98.28 1.35e-74 GB AAB51238 "SR31747 binding protein 1 [Homo sapiens]" 89.92 223 97.41 98.28 1.35e-74 GB AAC04507 "type I sigma receptor [Homo sapiens]" 89.92 223 97.41 98.28 1.35e-74 GB AAH04899 "Sigma non-opioid intracellular receptor 1 [Homo sapiens]" 89.92 223 97.41 98.28 1.35e-74 GB ABM83807 "opioid receptor, sigma 1 [synthetic construct]" 89.92 223 97.41 98.28 1.35e-74 REF NP_001244806 "sigma non-opioid intracellular receptor 1 [Macaca mulatta]" 89.92 223 97.41 98.28 1.35e-74 REF NP_001269135 "sigma non-opioid intracellular receptor 1 isoform 7 [Homo sapiens]" 81.40 123 100.00 100.00 2.37e-69 REF NP_001269136 "sigma non-opioid intracellular receptor 1 isoform 8 [Homo sapiens]" 89.92 203 97.41 98.28 1.27e-74 REF NP_005857 "sigma non-opioid intracellular receptor 1 isoform 1 [Homo sapiens]" 89.92 223 97.41 98.28 1.35e-74 REF XP_002743083 "PREDICTED: sigma non-opioid intracellular receptor 1 isoform X1 [Callithrix jacchus]" 89.92 223 97.41 98.28 1.05e-74 SP Q99720 "RecName: Full=Sigma non-opioid intracellular receptor 1; AltName: Full=Aging-associated gene 8 protein; AltName: Full=SR31747-b" 89.92 223 97.41 98.28 1.35e-74 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $S1ch 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_name $S1ch 'recombinant technology' . Escherichia coli . pCold-I stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S1ch 0.27 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' S1ch 95 % 'natural abundance' S1ch 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type micelle _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S1ch 0.27 mM '[U-100% 13C; U-100% 15N]' S1ch 95 % 'natural abundance' S1ch 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 internal indirect . . . 1.0 DSS H 1 'methyl protons' ppm 0 internal direct . . . . DSS N 15 'methyl protons' ppm 0 internal indirect . . . . 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCA' '3D HNCACB' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '3D HNCO' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name S1ch _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 1 108 14 GLY H H 8.3630 0.000 1 2 108 14 GLY N N 110.7700 0.000 1 3 109 15 ARG H H 8.1530 0.000 1 4 109 15 ARG N N 120.9130 0.000 1 5 113 19 SER CA C 61.7370 0.000 1 6 113 19 SER CB C 69.1570 0.000 1 7 114 20 ARG H H 8.1330 0.000 1 8 114 20 ARG CA C 55.2070 0.000 1 9 114 20 ARG CB C 29.4560 0.000 1 10 114 20 ARG N N 122.5610 0.000 1 11 115 21 GLY H H 8.1870 0.000 1 12 115 21 GLY HA3 H 3.8974 0.000 2 13 115 21 GLY CA C 44.8680 0.000 1 14 115 21 GLY N N 110.0670 0.000 1 15 116 22 HIS H H 8.0360 0.000 1 16 116 22 HIS HA H 4.3402 0.000 1 17 116 22 HIS CA C 55.4270 0.000 1 18 116 22 HIS CB C 29.2800 0.000 1 19 116 22 HIS N N 119.5360 0.000 1 20 117 23 SER CA C 59.2300 0.000 1 21 117 23 SER CB C 63.5980 0.000 1 22 118 24 GLY H H 8.4160 0.000 1 23 118 24 GLY C C 175.5320 0.000 1 24 118 24 GLY CA C 45.5990 0.000 1 25 118 24 GLY N N 111.1780 0.000 1 26 119 25 ARG H H 7.9460 0.000 1 27 119 25 ARG HA H 4.2203 0.000 1 28 119 25 ARG CA C 57.2800 0.000 1 29 119 25 ARG CB C 29.1350 0.000 1 30 119 25 ARG N N 121.1610 0.000 1 31 120 26 TYR H H 7.8710 0.000 1 32 120 26 TYR HA H 4.2762 0.000 1 33 120 26 TYR C C 178.8030 0.000 1 34 120 26 TYR CA C 56.3460 0.000 1 35 120 26 TYR CB C 41.1870 0.000 1 36 120 26 TYR N N 121.4570 0.000 1 37 121 27 TRP H H 8.4630 0.000 1 38 121 27 TRP HA H 4.2626 0.000 1 39 121 27 TRP C C 177.9970 0.000 1 40 121 27 TRP CA C 59.0540 0.000 1 41 121 27 TRP CB C 28.8960 0.000 1 42 121 27 TRP N N 121.8540 0.000 1 43 122 28 ALA H H 7.7800 0.000 1 44 122 28 ALA HA H 4.0262 0.000 1 45 122 28 ALA HB H 1.3903 0.000 1 46 122 28 ALA C C 179.1900 0.000 1 47 122 28 ALA CA C 54.4270 0.000 1 48 122 28 ALA CB C 17.8480 0.000 1 49 122 28 ALA N N 122.4120 0.000 1 50 123 29 GLU H H 7.8380 0.000 1 51 123 29 GLU HA H 4.0202 0.000 1 52 123 29 GLU C C 177.7360 0.000 1 53 123 29 GLU CA C 58.0100 0.000 1 54 123 29 GLU CB C 28.7300 0.000 1 55 123 29 GLU N N 117.2820 0.000 1 56 124 30 ILE H H 7.8460 0.000 1 57 124 30 ILE HA H 4.4622 0.000 1 58 124 30 ILE C C 177.6240 0.000 1 59 124 30 ILE CA C 63.4620 0.000 1 60 124 30 ILE CB C 37.1080 0.000 1 61 124 30 ILE N N 119.9800 0.000 1 62 125 31 SER H H 7.9660 0.000 1 63 125 31 SER HA H 4.2849 0.000 1 64 125 31 SER HB3 H 3.9370 0.000 2 65 125 31 SER C C 176.0840 0.000 1 66 125 31 SER CA C 60.9780 0.000 1 67 125 31 SER CB C 62.5340 0.000 1 68 125 31 SER N N 116.6850 0.000 1 69 126 32 ASP H H 7.9840 0.000 1 70 126 32 ASP HA H 3.9956 0.000 1 71 126 32 ASP C C 178.7320 0.000 1 72 126 32 ASP CA C 56.9380 0.000 1 73 126 32 ASP CB C 40.6060 0.000 1 74 126 32 ASP N N 121.1530 0.000 1 75 127 33 THR H H 7.7230 0.000 1 76 127 33 THR HA H 4.0878 0.000 1 77 127 33 THR HB H 4.6638 0.000 1 78 127 33 THR C C 176.6190 0.000 1 79 127 33 THR CA C 65.4060 0.000 1 80 127 33 THR CB C 68.6510 0.000 1 81 127 33 THR N N 115.2640 0.000 1 82 128 34 ILE H H 7.7940 0.000 1 83 128 34 ILE C C 177.7620 0.000 1 84 128 34 ILE CA C 55.9770 0.000 1 85 128 34 ILE CB C 41.4730 0.000 1 86 128 34 ILE N N 121.3460 0.000 1 87 129 35 ILE H H 8.0830 0.000 1 88 129 35 ILE HA H 3.8260 0.000 1 89 129 35 ILE C C 177.7020 0.000 1 90 129 35 ILE CA C 63.7840 0.000 1 91 129 35 ILE CB C 36.8230 0.000 1 92 129 35 ILE N N 119.6940 0.000 1 93 130 36 SER H H 8.0110 0.000 1 94 130 36 SER HA H 4.2992 0.000 1 95 130 36 SER C C 176.4890 0.000 1 96 130 36 SER CA C 60.0530 0.000 1 97 130 36 SER CB C 63.2700 0.000 1 98 130 36 SER N N 114.8320 0.000 1 99 131 37 GLY H H 7.8740 0.000 1 100 131 37 GLY HA3 H 3.9761 0.000 2 101 131 37 GLY C C 175.3880 0.000 1 102 131 37 GLY CA C 46.1880 0.000 1 103 131 37 GLY N N 109.5950 0.000 1 104 132 38 THR H H 7.7550 0.000 1 105 132 38 THR HA H 3.9456 0.000 1 106 132 38 THR C C 175.6390 0.000 1 107 132 38 THR CA C 64.3690 0.000 1 108 132 38 THR CB C 68.4400 0.000 1 109 132 38 THR N N 115.6100 0.000 1 110 133 39 PHE H H 8.0160 0.000 1 111 133 39 PHE HA H 4.3104 0.000 1 112 133 39 PHE CA C 59.8720 0.000 1 113 133 39 PHE CB C 37.9530 0.000 1 114 133 39 PHE N N 120.8040 0.000 1 115 134 40 HIS H H 7.9400 0.000 1 116 134 40 HIS HA H 4.3727 0.000 1 117 134 40 HIS C C 176.7170 0.000 1 118 134 40 HIS CA C 57.8300 0.000 1 119 134 40 HIS CB C 28.9140 0.000 1 120 134 40 HIS N N 119.2670 0.000 1 121 135 41 GLN H H 7.8850 0.000 1 122 135 41 GLN HA H 4.3666 0.000 1 123 135 41 GLN C C 177.6170 0.000 1 124 135 41 GLN CA C 57.3380 0.000 1 125 135 41 GLN CB C 27.8900 0.000 1 126 135 41 GLN N N 118.8120 0.000 1 127 136 42 TRP H H 7.9130 0.000 1 128 136 42 TRP HA H 4.4619 0.000 1 129 136 42 TRP C C 176.7560 0.000 1 130 136 42 TRP CA C 58.0540 0.000 1 131 136 42 TRP CB C 28.9100 0.000 1 132 136 42 TRP N N 121.4310 0.000 1 133 137 43 ARG H H 7.9490 0.000 1 134 137 43 ARG C C 177.3520 0.000 1 135 137 43 ARG CA C 58.4640 0.000 1 136 137 43 ARG CB C 28.6570 0.000 1 137 137 43 ARG N N 118.3150 0.000 1 138 138 44 GLU H H 7.8070 0.000 1 139 138 44 GLU HA H 4.0568 0.000 1 140 138 44 GLU C C 177.7200 0.000 1 141 138 44 GLU CA C 56.9180 0.000 1 142 138 44 GLU CB C 29.3680 0.000 1 143 138 44 GLU N N 119.3450 0.000 1 144 139 45 GLY H H 7.9840 0.000 1 145 139 45 GLY HA3 H 3.9556 0.000 2 146 139 45 GLY C C 174.8610 0.000 1 147 139 45 GLY CA C 45.3080 0.000 1 148 139 45 GLY N N 109.2000 0.000 1 149 140 46 THR H H 7.7820 0.000 1 150 140 46 THR HA H 4.3506 0.000 1 151 140 46 THR C C 175.3160 0.000 1 152 140 46 THR CA C 61.8660 0.000 1 153 140 46 THR CB C 69.2950 0.000 1 154 140 46 THR N N 113.4560 0.000 1 155 141 47 THR H H 7.9050 0.000 1 156 141 47 THR HA H 4.3106 0.000 1 157 141 47 THR C C 174.8590 0.000 1 158 141 47 THR CA C 61.7750 0.000 1 159 141 47 THR CB C 69.3080 0.000 1 160 141 47 THR N N 116.5590 0.000 1 161 142 48 LYS H H 8.1180 0.000 1 162 142 48 LYS HA H 4.3193 0.000 1 163 142 48 LYS C C 176.7830 0.000 1 164 142 48 LYS CA C 55.9770 0.000 1 165 142 48 LYS CB C 32.0070 0.000 1 166 142 48 LYS N N 124.0820 0.000 1 167 143 49 SER H H 8.0920 0.000 1 168 143 49 SER HA H 4.3719 0.000 1 169 143 49 SER HB2 H 3.8190 0.000 2 170 143 49 SER C C 174.8340 0.000 1 171 143 49 SER CA C 58.2590 0.000 1 172 143 49 SER CB C 63.5430 0.000 1 173 143 49 SER N N 117.4750 0.000 1 174 144 50 GLU H H 8.2350 0.000 1 175 144 50 GLU HA H 4.2369 0.000 1 176 144 50 GLU C C 177.2800 0.000 1 177 144 50 GLU CA C 56.2220 0.000 1 178 144 50 GLU CB C 29.3600 0.000 1 179 144 50 GLU N N 123.3090 0.000 1 180 145 51 VAL H H 7.7440 0.000 1 181 145 51 VAL HA H 3.9526 0.000 1 182 145 51 VAL C C 175.5400 0.000 1 183 145 51 VAL CA C 60.5450 0.000 1 184 145 51 VAL CB C 35.6570 0.000 1 185 145 51 VAL N N 120.3280 0.000 1 186 146 52 PHE H H 7.8650 0.000 1 187 146 52 PHE HA H 4.5793 0.000 1 188 146 52 PHE C C 174.8620 0.000 1 189 146 52 PHE CA C 57.3080 0.000 1 190 146 52 PHE CB C 39.4770 0.000 1 191 146 52 PHE N N 122.9930 0.000 1 192 147 53 TYR H H 7.9420 0.000 1 193 147 53 TYR HA H 4.7375 0.000 1 194 147 53 TYR CA C 55.1740 0.000 1 195 147 53 TYR CB C 38.0350 0.000 1 196 147 53 TYR N N 123.4480 0.000 1 197 148 54 PRO C C 178.1800 0.000 1 198 148 54 PRO CA C 63.3500 0.000 1 199 148 54 PRO CB C 31.1850 0.000 1 200 149 55 GLY H H 8.3240 0.000 1 201 149 55 GLY HA3 H 3.9155 0.000 2 202 149 55 GLY C C 174.5840 0.000 1 203 149 55 GLY CA C 45.0080 0.000 1 204 149 55 GLY N N 109.8080 0.000 1 205 150 56 GLU H H 7.8610 0.000 1 206 150 56 GLU HA H 4.2614 0.000 1 207 150 56 GLU C C 177.0670 0.000 1 208 150 56 GLU CA C 56.2200 0.000 1 209 150 56 GLU CB C 29.6830 0.000 1 210 150 56 GLU N N 120.8950 0.000 1 211 151 57 THR H H 8.0580 0.000 1 212 151 57 THR HA H 4.2680 0.000 1 213 151 57 THR HB H 4.0753 0.000 1 214 151 57 THR C C 174.6610 0.000 1 215 151 57 THR CA C 62.0010 0.000 1 216 151 57 THR CB C 69.2280 0.000 1 217 151 57 THR N N 116.4580 0.000 1 218 152 58 VAL H H 7.8880 0.000 1 219 152 58 VAL HA H 4.0636 0.000 1 220 152 58 VAL C C 175.9970 0.000 1 221 152 58 VAL CA C 61.8590 0.000 1 222 152 58 VAL CB C 31.9020 0.000 1 223 152 58 VAL N N 123.7730 0.000 1 224 153 59 VAL H H 7.9380 0.000 1 225 153 59 VAL HA H 4.0234 0.000 1 226 153 59 VAL C C 175.5390 0.000 1 227 153 59 VAL CA C 62.1110 0.000 1 228 153 59 VAL CB C 31.8070 0.000 1 229 153 59 VAL N N 124.4820 0.000 1 230 154 60 HIS H H 7.6800 0.000 1 231 154 60 HIS HA H 4.4085 0.000 1 232 154 60 HIS C C 176.8600 0.000 1 233 154 60 HIS CA C 57.3550 0.000 1 234 154 60 HIS CB C 30.3860 0.000 1 235 154 60 HIS N N 127.2800 0.000 1 236 155 61 GLY H H 8.1370 0.000 1 237 155 61 GLY HA2 H 3.9446 0.000 2 238 155 61 GLY HA3 H 4.1648 0.000 2 239 155 61 GLY N N 111.0590 0.000 1 240 156 62 PRO C C 177.5960 0.000 1 241 156 62 PRO CA C 63.2200 0.000 1 242 156 62 PRO CB C 31.0770 0.000 1 243 157 63 GLY H H 7.8030 0.000 1 244 157 63 GLY HA3 H 3.9099 0.000 2 245 157 63 GLY C C 174.0940 0.000 1 246 157 63 GLY CA C 44.9630 0.000 1 247 157 63 GLY N N 109.0500 0.000 1 248 158 64 GLU H H 8.2140 0.000 1 249 158 64 GLU HA H 4.2790 0.000 1 250 158 64 GLU C C 176.7210 0.000 1 251 158 64 GLU CA C 56.0520 0.000 1 252 158 64 GLU CB C 29.6080 0.000 1 253 158 64 GLU N N 121.2410 0.000 1 254 159 65 ALA H H 8.1400 0.000 1 255 159 65 ALA HA H 4.3007 0.000 1 256 159 65 ALA C C 178.1030 0.000 1 257 159 65 ALA CA C 52.2970 0.000 1 258 159 65 ALA CB C 18.4470 0.000 1 259 159 65 ALA N N 125.3380 0.000 1 260 160 66 THR H H 7.8380 0.000 1 261 160 66 THR HA H 4.2499 0.000 1 262 160 66 THR C C 174.5790 0.000 1 263 160 66 THR CA C 61.6330 0.000 1 264 160 66 THR CB C 69.3640 0.000 1 265 160 66 THR N N 113.7390 0.000 1 266 161 67 ALA H H 8.0490 0.000 1 267 161 67 ALA HA H 4.3187 0.000 1 268 161 67 ALA C C 177.7360 0.000 1 269 161 67 ALA CA C 52.1570 0.000 1 270 161 67 ALA CB C 18.6770 0.000 1 271 161 67 ALA N N 126.8300 0.000 1 272 162 68 VAL H H 7.8280 0.000 1 273 162 68 VAL HA H 4.0128 0.000 1 274 162 68 VAL C C 176.1880 0.000 1 275 162 68 VAL CA C 61.7750 0.000 1 276 162 68 VAL CB C 31.9050 0.000 1 277 162 68 VAL N N 119.4250 0.000 1 278 163 69 GLU H H 8.1340 0.000 1 279 163 69 GLU HA H 4.3007 0.000 1 280 163 69 GLU C C 176.3020 0.000 1 281 163 69 GLU CA C 55.7060 0.000 1 282 163 69 GLU CB C 29.6910 0.000 1 283 163 69 GLU N N 124.7530 0.000 1 284 164 70 TRP H H 8.1580 0.000 1 285 164 70 TRP HA H 4.6025 0.000 1 286 164 70 TRP C C 176.5420 0.000 1 287 164 70 TRP CA C 57.1080 0.000 1 288 164 70 TRP CB C 29.5210 0.000 1 289 164 70 TRP N N 123.1920 0.000 1 290 165 71 GLY H H 7.9020 0.000 1 291 165 71 GLY HA3 H 3.9227 0.000 2 292 165 71 GLY CA C 44.6670 0.000 1 293 165 71 GLY N N 110.5170 0.000 1 294 166 72 PRO C C 177.0280 0.000 1 295 166 72 PRO CA C 63.7060 0.000 1 296 166 72 PRO CB C 31.1260 0.000 1 297 167 73 ASN H H 8.1820 0.000 1 298 167 73 ASN HA H 4.6607 0.000 1 299 167 73 ASN C C 176.2970 0.000 1 300 167 73 ASN CA C 53.7820 0.000 1 301 167 73 ASN CB C 38.2970 0.000 1 302 167 73 ASN N N 116.6940 0.000 1 303 168 74 THR H H 7.7820 0.000 1 304 168 74 THR HA H 4.0519 0.000 1 305 168 74 THR C C 176.1420 0.000 1 306 168 74 THR CA C 64.1420 0.000 1 307 168 74 THR CB C 68.7730 0.000 1 308 168 74 THR N N 114.7640 0.000 1 309 169 75 TRP H H 7.9480 0.000 1 310 169 75 TRP HA H 4.5039 0.000 1 311 169 75 TRP C C 177.8550 0.000 1 312 169 75 TRP CA C 58.6450 0.000 1 313 169 75 TRP CB C 28.0660 0.000 1 314 169 75 TRP N N 122.1680 0.000 1 315 170 76 MET H H 7.4490 0.000 1 316 170 76 MET HA H 3.7803 0.000 1 317 170 76 MET C C 177.6150 0.000 1 318 170 76 MET CA C 58.1910 0.000 1 319 170 76 MET CB C 31.5670 0.000 1 320 170 76 MET N N 119.7150 0.000 1 321 171 77 VAL H H 7.2710 0.000 1 322 171 77 VAL HA H 3.6522 0.000 1 323 171 77 VAL C C 177.5440 0.000 1 324 171 77 VAL CA C 64.8670 0.000 1 325 171 77 VAL CB C 31.0870 0.000 1 326 171 77 VAL N N 118.2110 0.000 1 327 172 78 GLU H H 7.7990 0.000 1 328 172 78 GLU C C 178.8190 0.000 1 329 172 78 GLU CA C 57.9410 0.000 1 330 172 78 GLU CB C 28.8570 0.000 1 331 172 78 GLU N N 119.5450 0.000 1 332 173 79 TYR H H 7.9590 0.000 1 333 173 79 TYR HA H 4.1663 0.000 1 334 173 79 TYR C C 177.8110 0.000 1 335 173 79 TYR CA C 59.7480 0.000 1 336 173 79 TYR CB C 38.0270 0.000 1 337 173 79 TYR N N 118.8710 0.000 1 338 174 80 GLY H H 7.9780 0.000 1 339 174 80 GLY HA3 H 3.7996 0.000 2 340 174 80 GLY C C 174.6890 0.000 1 341 174 80 GLY CA C 46.2270 0.000 1 342 174 80 GLY N N 106.8110 0.000 1 343 175 81 ARG H H 7.8840 0.000 1 344 175 81 ARG HA H 4.0913 0.000 1 345 175 81 ARG C C 177.6070 0.000 1 346 175 81 ARG CA C 57.5950 0.000 1 347 175 81 ARG CB C 29.2580 0.000 1 348 175 81 ARG N N 119.2530 0.000 1 349 176 82 GLY H H 7.9390 0.000 1 350 176 82 GLY HA3 H 3.9543 0.000 2 351 176 82 GLY C C 174.9780 0.000 1 352 176 82 GLY CA C 45.4290 0.000 1 353 176 82 GLY N N 107.1110 0.000 1 354 177 83 VAL H H 7.5410 0.000 1 355 177 83 VAL HA H 4.1375 0.000 1 356 177 83 VAL C C 175.9960 0.000 1 357 177 83 VAL CA C 62.2260 0.000 1 358 177 83 VAL CB C 32.0890 0.000 1 359 177 83 VAL N N 117.2740 0.000 1 360 178 84 ILE H H 7.6960 0.000 1 361 178 84 ILE HA H 4.4947 0.000 1 362 178 84 ILE N N 120.3300 0.000 1 363 180 86 SER C C 176.3410 0.000 1 364 180 86 SER CA C 60.9610 0.000 1 365 180 86 SER CB C 62.6070 0.000 1 366 181 87 THR H H 7.8660 0.000 1 367 181 87 THR HA H 4.1228 0.000 1 368 181 87 THR C C 176.5060 0.000 1 369 181 87 THR CA C 64.6260 0.000 1 370 181 87 THR CB C 68.3460 0.000 1 371 181 87 THR N N 115.0030 0.000 1 372 182 88 LEU H H 7.4260 0.000 1 373 182 88 LEU HA H 4.1510 0.000 1 374 182 88 LEU C C 177.5760 0.000 1 375 182 88 LEU CA C 56.5920 0.000 1 376 182 88 LEU CB C 41.0880 0.000 1 377 182 88 LEU N N 121.6890 0.000 1 378 183 89 ALA H H 7.7560 0.000 1 379 183 89 ALA HA H 3.9633 0.000 1 380 183 89 ALA C C 179.3580 0.000 1 381 183 89 ALA CA C 54.5690 0.000 1 382 183 89 ALA CB C 17.6490 0.000 1 383 183 89 ALA N N 121.2460 0.000 1 384 184 90 PHE H H 7.8370 0.000 1 385 184 90 PHE HA H 4.3688 0.000 1 386 184 90 PHE C C 177.4320 0.000 1 387 184 90 PHE CA C 59.4770 0.000 1 388 184 90 PHE CB C 38.1020 0.000 1 389 184 90 PHE N N 116.4250 0.000 1 390 185 91 ALA H H 7.6690 0.000 1 391 185 91 ALA HA H 4.1577 0.000 1 392 185 91 ALA C C 179.2320 0.000 1 393 185 91 ALA CA C 54.8310 0.000 1 394 185 91 ALA CB C 17.7680 0.000 1 395 185 91 ALA N N 122.0750 0.000 1 396 186 92 LEU H H 7.7690 0.000 1 397 186 92 LEU HA H 4.2269 0.000 1 398 186 92 LEU C C 178.1590 0.000 1 399 186 92 LEU CA C 55.5750 0.000 1 400 186 92 LEU CB C 41.1590 0.000 1 401 186 92 LEU N N 117.1000 0.000 1 402 187 93 ALA H H 7.6000 0.000 1 403 187 93 ALA C C 178.1910 0.000 1 404 187 93 ALA CA C 54.0190 0.000 1 405 187 93 ALA CB C 18.0900 0.000 1 406 187 93 ALA N N 121.9650 0.000 1 407 188 94 ASP H H 7.9360 0.000 1 408 188 94 ASP HA H 4.0695 0.000 1 409 188 94 ASP C C 176.9860 0.000 1 410 188 94 ASP CA C 55.0230 0.000 1 411 188 94 ASP CB C 40.7600 0.000 1 412 188 94 ASP N N 116.6710 0.000 1 413 189 95 THR H H 7.5000 0.000 1 414 189 95 THR HA H 4.2686 0.000 1 415 189 95 THR C C 175.1970 0.000 1 416 189 95 THR CA C 64.4780 0.000 1 417 189 95 THR CB C 69.4920 0.000 1 418 189 95 THR N N 113.9290 0.000 1 419 190 96 VAL H H 8.0210 0.000 1 420 190 96 VAL HA H 4.1004 0.000 1 421 190 96 VAL C C 176.2830 0.000 1 422 190 96 VAL CA C 62.9510 0.000 1 423 190 96 VAL CB C 28.5080 0.000 1 424 190 96 VAL N N 120.8060 0.000 1 425 191 97 PHE H H 7.8640 0.000 1 426 191 97 PHE HA H 4.1283 0.000 1 427 191 97 PHE C C 175.4860 0.000 1 428 191 97 PHE CA C 57.7020 0.000 1 429 191 97 PHE CB C 39.3070 0.000 1 430 191 97 PHE N N 121.2310 0.000 1 431 192 98 SER H H 8.3630 0.000 1 432 192 98 SER HA H 4.1542 0.000 1 433 192 98 SER HB3 H 3.9601 0.000 2 434 192 98 SER C C 175.7770 0.000 1 435 192 98 SER CA C 57.5270 0.000 1 436 192 98 SER CB C 65.1320 0.000 1 437 192 98 SER N N 115.7650 0.000 1 438 193 99 THR H H 8.3140 0.000 1 439 193 99 THR HA H 4.1764 0.000 1 440 193 99 THR C C 176.1430 0.000 1 441 193 99 THR CA C 64.8130 0.000 1 442 193 99 THR CB C 68.5840 0.000 1 443 193 99 THR N N 116.4600 0.000 1 444 194 100 GLN H H 8.1270 0.000 1 445 194 100 GLN HA H 4.1740 0.000 1 446 194 100 GLN CA C 57.5890 0.000 1 447 194 100 GLN CB C 27.8220 0.000 1 448 194 100 GLN N N 120.8920 0.000 1 449 195 101 ASP H H 7.7570 0.000 1 450 195 101 ASP HA H 4.6986 0.000 1 451 195 101 ASP C C 177.2070 0.000 1 452 195 101 ASP CA C 56.7550 0.000 1 453 195 101 ASP CB C 40.2810 0.000 1 454 195 101 ASP N N 120.3600 0.000 1 455 196 102 PHE H H 7.9210 0.000 1 456 196 102 PHE HA H 4.1683 0.000 1 457 196 102 PHE HB3 H 3.1029 0.000 2 458 196 102 PHE CA C 61.2550 0.000 1 459 196 102 PHE CB C 38.3480 0.000 1 460 196 102 PHE N N 119.9500 0.000 1 461 197 103 LEU H H 8.0920 0.000 1 462 197 103 LEU HA H 4.3545 0.000 1 463 197 103 LEU C C 178.7440 0.000 1 464 197 103 LEU CA C 57.8280 0.000 1 465 197 103 LEU CB C 40.0560 0.000 1 466 197 103 LEU N N 120.6130 0.000 1 467 198 104 THR H H 7.9890 0.000 1 468 198 104 THR HA H 4.3009 0.000 1 469 198 104 THR HB H 3.9454 0.000 1 470 198 104 THR C C 177.8010 0.000 1 471 198 104 THR CA C 66.3320 0.000 1 472 198 104 THR CB C 67.9680 0.000 1 473 198 104 THR N N 115.3910 0.000 1 474 199 105 LEU H H 7.5990 0.000 1 475 199 105 LEU HA H 4.0470 0.000 1 476 199 105 LEU C C 178.5250 0.000 1 477 199 105 LEU CA C 57.9760 0.000 1 478 199 105 LEU CB C 40.4260 0.000 1 479 199 105 LEU N N 123.9460 0.000 1 480 200 106 PHE H H 8.2360 0.000 1 481 200 106 PHE HA H 4.0258 0.000 1 482 200 106 PHE C C 177.3070 0.000 1 483 200 106 PHE CA C 61.5450 0.000 1 484 200 106 PHE CB C 37.8680 0.000 1 485 200 106 PHE N N 120.0870 0.000 1 486 201 107 TYR H H 8.4740 0.000 1 487 201 107 TYR HA H 4.1128 0.000 1 488 201 107 TYR C C 180.0310 0.000 1 489 201 107 TYR CA C 60.1540 0.000 1 490 201 107 TYR CB C 36.2470 0.000 1 491 201 107 TYR N N 118.5310 0.000 1 492 202 108 THR H H 8.1260 0.000 1 493 202 108 THR HA H 4.3855 0.000 1 494 202 108 THR C C 176.7140 0.000 1 495 202 108 THR CA C 66.5510 0.000 1 496 202 108 THR CB C 68.1010 0.000 1 497 202 108 THR N N 119.1050 0.000 1 498 203 109 LEU H H 8.2440 0.000 1 499 203 109 LEU HA H 4.0333 0.000 1 500 203 109 LEU C C 178.7780 0.000 1 501 203 109 LEU CA C 57.8330 0.000 1 502 203 109 LEU CB C 40.4600 0.000 1 503 203 109 LEU N N 122.6010 0.000 1 504 204 110 ARG H H 8.3220 0.000 1 505 204 110 ARG HA H 3.7036 0.000 1 506 204 110 ARG C C 178.4020 0.000 1 507 204 110 ARG CA C 59.5260 0.000 1 508 204 110 ARG CB C 28.9600 0.000 1 509 204 110 ARG N N 118.9160 0.000 1 510 205 111 SER H H 7.6850 0.000 1 511 205 111 SER HA H 4.1274 0.000 1 512 205 111 SER C C 177.5870 0.000 1 513 205 111 SER CA C 61.0510 0.000 1 514 205 111 SER CB C 62.3790 0.000 1 515 205 111 SER N N 115.0310 0.000 1 516 206 112 TYR H H 7.8320 0.000 1 517 206 112 TYR HA H 4.3609 0.000 1 518 206 112 TYR C C 178.1810 0.000 1 519 206 112 TYR CA C 60.2080 0.000 1 520 206 112 TYR CB C 37.7580 0.000 1 521 206 112 TYR N N 122.2930 0.000 1 522 207 113 ALA H H 8.2440 0.000 1 523 207 113 ALA HA H 4.0106 0.000 1 524 207 113 ALA C C 179.3830 0.000 1 525 207 113 ALA CA C 54.3480 0.000 1 526 207 113 ALA CB C 17.8480 0.000 1 527 207 113 ALA N N 121.2700 0.000 1 528 208 114 ARG H H 7.7910 0.000 1 529 208 114 ARG HA H 4.1121 0.000 1 530 208 114 ARG C C 178.8420 0.000 1 531 208 114 ARG CA C 58.7380 0.000 1 532 208 114 ARG CB C 29.2020 0.000 1 533 208 114 ARG N N 117.6040 0.000 1 534 209 115 GLY H H 7.8660 0.000 1 535 209 115 GLY HA3 H 4.0159 0.000 2 536 209 115 GLY C C 175.7350 0.000 1 537 209 115 GLY CA C 46.0120 0.000 1 538 209 115 GLY N N 107.5960 0.000 1 539 210 116 LEU H H 7.6420 0.000 1 540 210 116 LEU HA H 4.0656 0.000 1 541 210 116 LEU C C 176.1780 0.000 1 542 210 116 LEU CA C 60.7700 0.000 1 543 210 116 LEU CB C 37.9900 0.000 1 544 210 116 LEU N N 121.7640 0.000 1 545 211 117 ARG H H 8.2890 0.000 1 546 211 117 ARG HA H 4.2320 0.000 1 547 211 117 ARG C C 178.1410 0.000 1 548 211 117 ARG CA C 56.7550 0.000 1 549 211 117 ARG CB C 29.6080 0.000 1 550 211 117 ARG N N 125.4320 0.000 1 551 212 118 LEU H H 7.9100 0.000 1 552 212 118 LEU HA H 4.1636 0.000 1 553 212 118 LEU C C 177.5590 0.000 1 554 212 118 LEU CA C 61.2550 0.000 1 555 212 118 LEU CB C 38.3480 0.000 1 556 212 118 LEU N N 120.0640 0.000 1 557 213 119 GLU H H 8.1180 0.000 1 558 213 119 GLU HA H 3.9981 0.000 1 559 213 119 GLU C C 179.0280 0.000 1 560 213 119 GLU CA C 57.9090 0.000 1 561 213 119 GLU CB C 28.3200 0.000 1 562 213 119 GLU N N 120.7360 0.000 1 563 214 120 LEU H H 8.3810 0.000 1 564 214 120 LEU HA H 4.1831 0.000 1 565 214 120 LEU C C 178.8520 0.000 1 566 214 120 LEU CA C 49.4520 0.000 1 567 214 120 LEU N N 120.2300 0.000 1 568 215 121 THR H H 8.0870 0.000 1 569 215 121 THR HA H 3.9531 0.000 1 570 215 121 THR C C 176.9660 0.000 1 571 215 121 THR CA C 66.1530 0.000 1 572 215 121 THR CB C 68.0740 0.000 1 573 215 121 THR N N 112.3960 0.000 1 574 216 122 THR H H 7.8330 0.000 1 575 216 122 THR HA H 4.0227 0.000 1 576 216 122 THR C C 176.5220 0.000 1 577 216 122 THR CA C 65.4160 0.000 1 578 216 122 THR CB C 68.2940 0.000 1 579 216 122 THR N N 117.8670 0.000 1 580 217 123 TYR H H 7.6070 0.000 1 581 217 123 TYR HA H 4.2240 0.000 1 582 217 123 TYR C C 176.8540 0.000 1 583 217 123 TYR CA C 60.4310 0.000 1 584 217 123 TYR CB C 38.1740 0.000 1 585 217 123 TYR N N 121.5260 0.000 1 586 218 124 LEU H H 7.6680 0.000 1 587 218 124 LEU HA H 3.8467 0.000 1 588 218 124 LEU C C 177.5400 0.000 1 589 218 124 LEU CA C 56.3420 0.000 1 590 218 124 LEU CB C 41.9760 0.000 1 591 218 124 LEU N N 115.8170 0.000 1 592 219 125 PHE H H 7.7500 0.000 1 593 219 125 PHE HA H 4.7735 0.000 1 594 219 125 PHE HB3 H 2.9894 0.000 2 595 219 125 PHE C C 177.0560 0.000 1 596 219 125 PHE CA C 57.5170 0.000 1 597 219 125 PHE CB C 39.3790 0.000 1 598 219 125 PHE N N 113.4990 0.000 1 599 220 126 GLY H H 7.7780 0.000 1 600 220 126 GLY HA3 H 4.0469 0.000 2 601 220 126 GLY C C 173.7280 0.000 1 602 220 126 GLY CA C 45.5520 0.000 1 603 220 126 GLY N N 109.5470 0.000 1 604 221 127 GLN H H 8.0210 0.000 1 605 221 127 GLN HA H 4.3781 0.000 1 606 221 127 GLN C C 175.8000 0.000 1 607 221 127 GLN CA C 55.4620 0.000 1 608 221 127 GLN CB C 29.4980 0.000 1 609 221 127 GLN N N 118.7420 0.000 1 610 222 128 ASP H H 8.2170 0.000 1 611 222 128 ASP HA H 4.8174 0.000 1 612 222 128 ASP CA C 53.2160 0.000 1 613 222 128 ASP CB C 39.7410 0.000 1 614 222 128 ASP N N 124.1230 0.000 1 stop_ save_