data_15921 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N assignment of a double transmembrane domain from human Y4 receptor, a G-protein coupled receptor ; _BMRB_accession_number 15921 _BMRB_flat_file_name bmr15921.str _Entry_type original _Submission_date 2008-08-14 _Accession_date 2008-08-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'the polypeptide was purified without any fusion tag and the assignment is almost complete.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zou Chao . . 2 Naider Fred . . 3 Zerbe Oliver . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 108 "13C chemical shifts" 315 "15N chemical shifts" 108 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-02-27 update BMRB 'complete entry citation' 2008-08-19 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Biosynthesis and NMR-studies of a double transmembrane domain from the Y4 receptor, a human GPCR' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18937032 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zou Chao . . 2 Naider Fred . . 3 Zerbe Oliver . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of Biomolecular NMR' _Journal_volume 42 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 257 _Page_last 269 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'a monomeric form in presence of detergent micelles' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label N-TM1-YM2 $N-TM1-TM2 stop_ _System_molecular_weight 13649.7 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details ; this monomer contains N terminal domain, first transmembrane domain, first intracellular loop, second transmembrane domain and first extracellular loop. ; save_ ######################## # Monomeric polymers # ######################## save_N-TM1-TM2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common N-TM1-TM2 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; MNTSHLLALLLPKSPQGENR SKPLGTPYNFSEHCQDSVDV MVFIVTSYSIETVVGVLGNL CLMCVTVRQKEKANVTNLLI ANLAFSDFLMCLLCQPLTAV YTIMDYWIFGETLCKHHHHH H ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 THR 4 SER 5 HIS 6 LEU 7 LEU 8 ALA 9 LEU 10 LEU 11 LEU 12 PRO 13 LYS 14 SER 15 PRO 16 GLN 17 GLY 18 GLU 19 ASN 20 ARG 21 SER 22 LYS 23 PRO 24 LEU 25 GLY 26 THR 27 PRO 28 TYR 29 ASN 30 PHE 31 SER 32 GLU 33 HIS 34 CYS 35 GLN 36 ASP 37 SER 38 VAL 39 ASP 40 VAL 41 MET 42 VAL 43 PHE 44 ILE 45 VAL 46 THR 47 SER 48 TYR 49 SER 50 ILE 51 GLU 52 THR 53 VAL 54 VAL 55 GLY 56 VAL 57 LEU 58 GLY 59 ASN 60 LEU 61 CYS 62 LEU 63 MET 64 CYS 65 VAL 66 THR 67 VAL 68 ARG 69 GLN 70 LYS 71 GLU 72 LYS 73 ALA 74 ASN 75 VAL 76 THR 77 ASN 78 LEU 79 LEU 80 ILE 81 ALA 82 ASN 83 LEU 84 ALA 85 PHE 86 SER 87 ASP 88 PHE 89 LEU 90 MET 91 CYS 92 LEU 93 LEU 94 CYS 95 GLN 96 PRO 97 LEU 98 THR 99 ALA 100 VAL 101 TYR 102 THR 103 ILE 104 MET 105 ASP 106 TYR 107 TRP 108 ILE 109 PHE 110 GLY 111 GLU 112 THR 113 LEU 114 CYS 115 LYS 116 HIS 117 HIS 118 HIS 119 HIS 120 HIS 121 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-15 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 18319 Y4_TM1-TM2 100.00 121 100.00 100.00 1.48e-83 DBJ BAG74162 "pancreatic polypeptide receptor 1 [synthetic construct]" 95.04 375 100.00 100.00 6.76e-75 EMBL CAA91433 "pancreatic polypeptide receptor PP1 [Homo sapiens]" 95.04 375 100.00 100.00 6.76e-75 EMBL CAG46748 "PPYR1 [Homo sapiens]" 95.04 375 100.00 100.00 7.37e-75 EMBL CAI13318 "pancreatic polypeptide receptor 1 [Homo sapiens]" 95.04 375 100.00 100.00 6.76e-75 GB AAB07759 "pancreatic polypeptide receptor [Homo sapiens]" 95.04 375 99.13 100.00 1.99e-74 GB AAC50280 "neuropeptide Y4 receptor protein [Homo sapiens]" 95.04 375 100.00 100.00 6.76e-75 GB AAH96238 "Pancreatic polypeptide receptor 1 [Homo sapiens]" 95.04 375 99.13 100.00 1.99e-74 GB AAH99637 "Pancreatic polypeptide receptor 1 [Homo sapiens]" 95.04 375 100.00 100.00 6.01e-75 GB AAP23199 "pancreatic polypeptide receptor 1 [Homo sapiens]" 95.04 375 100.00 100.00 6.76e-75 REF NP_001265723 "neuropeptide Y receptor type 4 [Homo sapiens]" 95.04 375 100.00 100.00 7.37e-75 REF NP_001265724 "neuropeptide Y receptor type 4-like [Homo sapiens]" 95.04 375 100.00 100.00 6.76e-75 REF NP_005963 "neuropeptide Y receptor type 4 [Homo sapiens]" 95.04 375 100.00 100.00 7.37e-75 REF XP_003804406 "PREDICTED: neuropeptide Y receptor type 4 [Pan paniscus]" 95.04 375 99.13 100.00 1.99e-74 REF XP_003804407 "PREDICTED: neuropeptide Y receptor type 4 [Pan paniscus]" 95.04 375 99.13 100.00 1.99e-74 SP P50391 "RecName: Full=Neuropeptide Y receptor type 4; Short=NPY4-R; AltName: Full=Pancreatic polypeptide receptor 1; Short=PP1" 95.04 375 100.00 100.00 6.76e-75 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $N-TM1-TM2 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 _Variant _Vector_name $N-TM1-TM2 'recombinant technology' . Escherichia coli BL21-AI 'BL21 (DE3)' pLC01 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 $N-TM1-TM2 0.5 mM '[U-100% 13C; U-100% 15N; 80% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.0 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Rochus Keller' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCACO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _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 'ionic strength' 0 . M pH 6.0 . pH pressure 1 . atm temperature 320 . 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 water C 13 protons ppm 4.53 internal indirect . . . 0.1 water H 1 protons ppm 4.53 internal direct . . . 1.0 water N 15 protons ppm 4.53 internal indirect . . . 0.25 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 CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HN(CO)CA' '3D 1H-15N NOESY' '3D HCACO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name N-TM1-YM2 _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 3 3 THR H H 8.502 0.020 1 2 3 3 THR C C 175.956 0.400 1 3 3 3 THR CA C 64.639 0.400 1 4 3 3 THR CB C 68.049 0.400 1 5 3 3 THR N N 116.704 0.400 1 6 4 4 SER H H 8.297 0.020 1 7 4 4 SER CA C 61.182 0.400 1 8 4 4 SER CB C 62.110 0.400 1 9 4 4 SER N N 117.174 0.400 1 10 6 6 LEU H H 7.541 0.020 1 11 6 6 LEU C C 178.007 0.400 1 12 6 6 LEU CA C 57.169 0.400 1 13 6 6 LEU CB C 40.818 0.400 1 14 6 6 LEU N N 118.651 0.400 1 15 7 7 LEU H H 7.824 0.020 1 16 7 7 LEU C C 178.092 0.400 1 17 7 7 LEU CA C 57.203 0.400 1 18 7 7 LEU CB C 40.259 0.400 1 19 7 7 LEU N N 116.372 0.400 1 20 8 8 ALA H H 7.431 0.020 1 21 8 8 ALA C C 179.231 0.400 1 22 8 8 ALA CA C 53.659 0.400 1 23 8 8 ALA CB C 17.352 0.400 1 24 8 8 ALA N N 118.379 0.400 1 25 9 9 LEU H H 7.319 0.020 1 26 9 9 LEU C C 177.463 0.400 1 27 9 9 LEU CA C 56.134 0.400 1 28 9 9 LEU CB C 41.323 0.400 1 29 9 9 LEU N N 116.245 0.400 1 30 10 10 LEU H H 7.352 0.020 1 31 10 10 LEU C C 175.882 0.400 1 32 10 10 LEU CA C 55.042 0.400 1 33 10 10 LEU CB C 42.384 0.400 1 34 10 10 LEU N N 115.795 0.400 1 35 11 11 LEU H H 7.336 0.020 1 36 11 11 LEU C C 174.681 0.400 1 37 11 11 LEU CA C 52.441 0.400 1 38 11 11 LEU CB C 40.460 0.400 1 39 11 11 LEU N N 116.954 0.400 1 40 13 13 LYS H H 8.211 0.020 1 41 13 13 LYS C C 176.350 0.400 1 42 13 13 LYS CA C 55.169 0.400 1 43 13 13 LYS CB C 32.156 0.400 1 44 13 13 LYS N N 120.489 0.400 1 45 14 14 SER H H 8.163 0.020 1 46 14 14 SER C C 173.046 0.400 1 47 14 14 SER CA C 55.913 0.400 1 48 14 14 SER CB C 63.147 0.400 1 49 14 14 SER N N 117.305 0.400 1 50 16 16 GLN H H 8.235 0.020 1 51 16 16 GLN C C 176.399 0.400 1 52 16 16 GLN CA C 55.489 0.400 1 53 16 16 GLN CB C 28.446 0.400 1 54 16 16 GLN N N 119.338 0.400 1 55 17 17 GLY H H 8.140 0.020 1 56 17 17 GLY C C 174.064 0.400 1 57 17 17 GLY CA C 44.860 0.400 1 58 17 17 GLY N N 109.486 0.400 1 59 18 18 GLU H H 8.118 0.020 1 60 18 18 GLU C C 176.105 0.400 1 61 18 18 GLU CA C 56.033 0.400 1 62 18 18 GLU CB C 29.231 0.400 1 63 18 18 GLU N N 120.260 0.400 1 64 19 19 ASN H H 8.292 0.020 1 65 19 19 ASN C C 174.891 0.400 1 66 19 19 ASN CA C 52.891 0.400 1 67 19 19 ASN CB C 38.159 0.400 1 68 19 19 ASN N N 118.881 0.400 1 69 20 20 ARG H H 8.087 0.020 1 70 20 20 ARG C C 175.979 0.400 1 71 20 20 ARG CA C 55.578 0.400 1 72 20 20 ARG CB C 29.724 0.400 1 73 20 20 ARG N N 121.063 0.400 1 74 21 21 SER H H 8.158 0.020 1 75 21 21 SER C C 173.757 0.400 1 76 21 21 SER CA C 57.852 0.400 1 77 21 21 SER CB C 63.693 0.400 1 78 21 21 SER N N 116.689 0.400 1 79 22 22 LYS H H 7.993 0.020 1 80 22 22 LYS C C 174.260 0.400 1 81 22 22 LYS CA C 53.762 0.400 1 82 22 22 LYS CB C 31.710 0.400 1 83 22 22 LYS N N 123.056 0.400 1 84 24 24 LEU H H 8.099 0.020 1 85 24 24 LEU C C 177.019 0.400 1 86 24 24 LEU CA C 54.763 0.400 1 87 24 24 LEU CB C 41.430 0.400 1 88 24 24 LEU N N 120.823 0.400 1 89 25 25 GLY H H 8.042 0.020 1 90 25 25 GLY C C 173.293 0.400 1 91 25 25 GLY CA C 44.654 0.400 1 92 25 25 GLY N N 108.218 0.400 1 93 26 26 THR H H 7.822 0.020 1 94 26 26 THR C C 173.156 0.400 1 95 26 26 THR CA C 59.277 0.400 1 96 26 26 THR CB C 68.975 0.400 1 97 26 26 THR N N 114.310 0.400 1 98 28 28 TYR H H 7.730 0.020 1 99 28 28 TYR C C 174.899 0.400 1 100 28 28 TYR CA C 57.613 0.400 1 101 28 28 TYR CB C 38.160 0.400 1 102 28 28 TYR N N 118.795 0.400 1 103 29 29 ASN H H 8.086 0.020 1 104 29 29 ASN C C 175.384 0.400 1 105 29 29 ASN CA C 52.539 0.400 1 106 29 29 ASN CB C 37.743 0.400 1 107 29 29 ASN N N 119.892 0.400 1 108 30 30 PHE H H 8.113 0.020 1 109 30 30 PHE C C 176.702 0.400 1 110 30 30 PHE CA C 59.609 0.400 1 111 30 30 PHE CB C 38.722 0.400 1 112 30 30 PHE N N 121.307 0.400 1 113 31 31 SER H H 8.225 0.020 1 114 31 31 SER C C 175.609 0.400 1 115 31 31 SER CA C 60.226 0.400 1 116 31 31 SER CB C 62.833 0.400 1 117 31 31 SER N N 114.721 0.400 1 118 32 32 GLU H H 7.850 0.020 1 119 32 32 GLU C C 177.125 0.400 1 120 32 32 GLU CA C 57.440 0.400 1 121 32 32 GLU CB C 28.538 0.400 1 122 32 32 GLU N N 120.867 0.400 1 123 33 33 HIS H H 7.831 0.020 1 124 33 33 HIS C C 175.614 0.400 1 125 33 33 HIS CA C 55.926 0.400 1 126 33 33 HIS CB C 28.369 0.400 1 127 33 33 HIS N N 115.255 0.400 1 128 34 34 CYS H H 7.956 0.020 1 129 34 34 CYS C C 175.257 0.400 1 130 34 34 CYS CA C 60.705 0.400 1 131 34 34 CYS CB C 27.006 0.400 1 132 34 34 CYS N N 118.697 0.400 1 133 35 35 GLN H H 8.248 0.020 1 134 35 35 GLN C C 176.773 0.400 1 135 35 35 GLN CA C 57.827 0.400 1 136 35 35 GLN CB C 27.720 0.400 1 137 35 35 GLN N N 120.432 0.400 1 138 36 36 ASP H H 8.113 0.020 1 139 36 36 ASP C C 177.393 0.400 1 140 36 36 ASP CA C 55.651 0.400 1 141 36 36 ASP CB C 39.767 0.400 1 142 36 36 ASP N N 118.158 0.400 1 143 37 37 SER H H 7.797 0.020 1 144 37 37 SER C C 175.333 0.400 1 145 37 37 SER CA C 61.304 0.400 1 146 37 37 SER CB C 63.068 0.400 1 147 37 37 SER N N 114.924 0.400 1 148 38 38 VAL H H 7.798 0.020 1 149 38 38 VAL C C 176.829 0.400 1 150 38 38 VAL CA C 65.628 0.400 1 151 38 38 VAL CB C 30.682 0.400 1 152 38 38 VAL N N 121.908 0.400 1 153 39 39 ASP H H 8.080 0.020 1 154 39 39 ASP C C 178.940 0.400 1 155 39 39 ASP CA C 56.611 0.400 1 156 39 39 ASP CB C 39.228 0.400 1 157 39 39 ASP N N 119.262 0.400 1 158 40 40 VAL H H 7.717 0.020 1 159 40 40 VAL C C 177.133 0.400 1 160 40 40 VAL CA C 65.610 0.400 1 161 40 40 VAL CB C 30.696 0.400 1 162 40 40 VAL N N 119.968 0.400 1 163 41 41 MET H H 7.834 0.020 1 164 41 41 MET C C 177.828 0.400 1 165 41 41 MET CA C 58.492 0.400 1 166 41 41 MET CB C 31.117 0.400 1 167 41 41 MET N N 118.844 0.400 1 168 42 42 VAL H H 8.409 0.020 1 169 42 42 VAL C C 178.527 0.400 1 170 42 42 VAL CA C 66.193 0.400 1 171 42 42 VAL CB C 30.847 0.400 1 172 42 42 VAL N N 118.005 0.400 1 173 43 43 PHE H H 7.972 0.020 1 174 43 43 PHE C C 177.557 0.400 1 175 43 43 PHE CA C 60.701 0.400 1 176 43 43 PHE CB C 37.947 0.400 1 177 43 43 PHE N N 121.986 0.400 1 178 44 44 ILE H H 8.253 0.020 1 179 44 44 ILE C C 177.638 0.400 1 180 44 44 ILE CA C 64.547 0.400 1 181 44 44 ILE CB C 36.878 0.400 1 182 44 44 ILE N N 119.943 0.400 1 183 45 45 VAL H H 8.100 0.020 1 184 45 45 VAL C C 176.856 0.400 1 185 45 45 VAL CA C 64.891 0.400 1 186 45 45 VAL CB C 30.670 0.400 1 187 45 45 VAL N N 114.911 0.400 1 188 46 46 THR H H 7.736 0.020 1 189 46 46 THR C C 175.815 0.400 1 190 46 46 THR CA C 63.125 0.400 1 191 46 46 THR CB C 69.177 0.400 1 192 46 46 THR N N 107.996 0.400 1 193 47 47 SER H H 7.486 0.020 1 194 47 47 SER C C 173.660 0.400 1 195 47 47 SER CA C 60.129 0.400 1 196 47 47 SER CB C 63.251 0.400 1 197 47 47 SER N N 116.533 0.400 1 198 48 48 TYR H H 7.513 0.020 1 199 48 48 TYR C C 174.547 0.400 1 200 48 48 TYR CA C 57.300 0.400 1 201 48 48 TYR CB C 38.891 0.400 1 202 48 48 TYR N N 119.947 0.400 1 203 49 49 SER H H 7.996 0.020 1 204 49 49 SER C C 175.532 0.400 1 205 49 49 SER CA C 57.196 0.400 1 206 49 49 SER CB C 64.313 0.400 1 207 49 49 SER N N 114.635 0.400 1 208 50 50 ILE H H 8.668 0.020 1 209 50 50 ILE C C 176.940 0.400 1 210 50 50 ILE CA C 63.026 0.400 1 211 50 50 ILE CB C 36.645 0.400 1 212 50 50 ILE N N 123.423 0.400 1 213 51 51 GLU H H 8.527 0.020 1 214 51 51 GLU C C 179.185 0.400 1 215 51 51 GLU CA C 59.329 0.400 1 216 51 51 GLU CB C 27.728 0.400 1 217 51 51 GLU N N 119.580 0.400 1 218 52 52 THR H H 7.736 0.020 1 219 52 52 THR C C 176.220 0.400 1 220 52 52 THR CA C 65.512 0.400 1 221 52 52 THR CB C 68.076 0.400 1 222 52 52 THR N N 116.742 0.400 1 223 53 53 VAL H H 7.675 0.020 1 224 53 53 VAL C C 177.119 0.400 1 225 53 53 VAL CA C 66.226 0.400 1 226 53 53 VAL CB C 30.679 0.400 1 227 53 53 VAL N N 120.840 0.400 1 228 54 54 VAL H H 8.366 0.020 1 229 54 54 VAL C C 178.266 0.400 1 230 54 54 VAL CA C 66.304 0.400 1 231 54 54 VAL CB C 30.539 0.400 1 232 54 54 VAL N N 117.993 0.400 1 233 55 55 GLY H H 7.853 0.020 1 234 55 55 GLY C C 176.326 0.400 1 235 55 55 GLY CA C 46.592 0.400 1 236 55 55 GLY N N 107.714 0.400 1 237 56 56 VAL H H 7.824 0.020 1 238 56 56 VAL C C 178.171 0.400 1 239 56 56 VAL CA C 65.569 0.400 1 240 56 56 VAL CB C 30.632 0.400 1 241 56 56 VAL N N 121.858 0.400 1 242 57 57 LEU H H 8.181 0.020 1 243 57 57 LEU C C 179.287 0.400 1 244 57 57 LEU CA C 57.552 0.400 1 245 57 57 LEU CB C 40.384 0.400 1 246 57 57 LEU N N 119.129 0.400 1 247 58 58 GLY H H 8.615 0.020 1 248 58 58 GLY C C 175.710 0.400 1 249 58 58 GLY CA C 47.107 0.400 1 250 58 58 GLY N N 106.718 0.400 1 251 59 59 ASN H H 7.753 0.020 1 252 59 59 ASN C C 177.852 0.400 1 253 59 59 ASN CA C 55.856 0.400 1 254 59 59 ASN CB C 37.980 0.400 1 255 59 59 ASN N N 120.101 0.400 1 256 60 60 LEU H H 8.223 0.020 1 257 60 60 LEU C C 178.803 0.400 1 258 60 60 LEU CA C 57.618 0.400 1 259 60 60 LEU CB C 40.632 0.400 1 260 60 60 LEU N N 120.884 0.400 1 261 61 61 CYS H H 8.253 0.020 1 262 61 61 CYS C C 176.421 0.400 1 263 61 61 CYS CA C 63.741 0.400 1 264 61 61 CYS CB C 26.203 0.400 1 265 61 61 CYS N N 117.607 0.400 1 266 62 62 LEU H H 7.779 0.020 1 267 62 62 LEU C C 179.732 0.400 1 268 62 62 LEU CA C 57.244 0.400 1 269 62 62 LEU CB C 40.254 0.400 1 270 62 62 LEU N N 118.724 0.400 1 271 63 63 MET H H 8.021 0.020 1 272 63 63 MET C C 177.828 0.400 1 273 63 63 MET CA C 58.330 0.400 1 274 63 63 MET CB C 31.962 0.400 1 275 63 63 MET N N 119.473 0.400 1 276 64 64 CYS H H 7.880 0.020 1 277 64 64 CYS C C 175.883 0.400 1 278 64 64 CYS CA C 62.913 0.400 1 279 64 64 CYS CB C 26.804 0.400 1 280 64 64 CYS N N 116.525 0.400 1 281 65 65 VAL H H 7.788 0.020 1 282 65 65 VAL C C 177.477 0.400 1 283 65 65 VAL CA C 65.039 0.400 1 284 65 65 VAL CB C 30.796 0.400 1 285 65 65 VAL N N 116.707 0.400 1 286 66 66 THR H H 7.812 0.020 1 287 66 66 THR C C 176.237 0.400 1 288 66 66 THR CA C 65.039 0.400 1 289 66 66 THR CB C 68.594 0.400 1 290 66 66 THR N N 114.599 0.400 1 291 67 67 VAL H H 7.850 0.020 1 292 67 67 VAL C C 176.854 0.400 1 293 67 67 VAL CA C 64.688 0.400 1 294 67 67 VAL CB C 30.548 0.400 1 295 67 67 VAL N N 120.146 0.400 1 296 68 68 ARG H H 7.831 0.020 1 297 68 68 ARG C C 177.026 0.400 1 298 68 68 ARG CA C 57.561 0.400 1 299 68 68 ARG CB C 28.783 0.400 1 300 68 68 ARG N N 119.629 0.400 1 301 69 69 GLN H H 7.846 0.020 1 302 69 69 GLN C C 177.340 0.400 1 303 69 69 GLN CA C 57.086 0.400 1 304 69 69 GLN CB C 27.852 0.400 1 305 69 69 GLN N N 117.188 0.400 1 306 70 70 LYS H H 7.903 0.020 1 307 70 70 LYS C C 177.399 0.400 1 308 70 70 LYS CA C 57.185 0.400 1 309 70 70 LYS CB C 31.888 0.400 1 310 70 70 LYS N N 119.125 0.400 1 311 71 71 GLU H H 8.139 0.020 1 312 71 71 GLU C C 176.762 0.400 1 313 71 71 GLU CA C 56.430 0.400 1 314 71 71 GLU CB C 28.092 0.400 1 315 71 71 GLU N N 117.887 0.400 1 316 72 72 LYS H H 7.951 0.020 1 317 72 72 LYS C C 176.943 0.400 1 318 72 72 LYS CA C 57.557 0.400 1 319 72 72 LYS CB C 31.378 0.400 1 320 72 72 LYS N N 120.119 0.400 1 321 73 73 ALA H H 8.009 0.020 1 322 73 73 ALA C C 177.742 0.400 1 323 73 73 ALA CA C 52.929 0.400 1 324 73 73 ALA CB C 17.831 0.400 1 325 73 73 ALA N N 122.210 0.400 1 326 74 74 ASN H H 8.017 0.020 1 327 74 74 ASN C C 176.590 0.400 1 328 74 74 ASN CA C 53.932 0.400 1 329 74 74 ASN CB C 38.031 0.400 1 330 74 74 ASN N N 116.734 0.400 1 331 75 75 VAL H H 8.101 0.020 1 332 75 75 VAL C C 176.585 0.400 1 333 75 75 VAL CA C 64.495 0.400 1 334 75 75 VAL CB C 30.794 0.400 1 335 75 75 VAL N N 119.059 0.400 1 336 76 76 THR H H 7.937 0.020 1 337 76 76 THR C C 175.438 0.400 1 338 76 76 THR CA C 65.352 0.400 1 339 76 76 THR CB C 67.953 0.400 1 340 76 76 THR N N 114.408 0.400 1 341 77 77 ASN H H 7.933 0.020 1 342 77 77 ASN C C 176.631 0.400 1 343 77 77 ASN CA C 55.010 0.400 1 344 77 77 ASN CB C 37.823 0.400 1 345 77 77 ASN N N 118.552 0.400 1 346 78 78 LEU H H 7.664 0.020 1 347 78 78 LEU C C 177.914 0.400 1 348 78 78 LEU CA C 56.610 0.400 1 349 78 78 LEU CB C 41.235 0.400 1 350 78 78 LEU N N 120.124 0.400 1 351 79 79 LEU H H 7.748 0.020 1 352 79 79 LEU C C 177.916 0.400 1 353 79 79 LEU CA C 56.825 0.400 1 354 79 79 LEU CB C 40.967 0.400 1 355 79 79 LEU N N 118.737 0.400 1 356 80 80 ILE H H 7.748 0.020 1 357 80 80 ILE C C 176.982 0.400 1 358 80 80 ILE CA C 62.554 0.400 1 359 80 80 ILE CB C 37.006 0.400 1 360 80 80 ILE N N 115.977 0.400 1 361 81 81 ALA H H 7.726 0.020 1 362 81 81 ALA C C 178.009 0.400 1 363 81 81 ALA CA C 53.177 0.400 1 364 81 81 ALA CB C 17.982 0.400 1 365 81 81 ALA N N 121.253 0.400 1 366 82 82 ASN H H 7.648 0.020 1 367 82 82 ASN C C 174.909 0.400 1 368 82 82 ASN CA C 53.546 0.400 1 369 82 82 ASN CB C 39.120 0.400 1 370 82 82 ASN N N 114.432 0.400 1 371 83 83 LEU H H 7.713 0.020 1 372 83 83 LEU C C 177.014 0.400 1 373 83 83 LEU CA C 55.624 0.400 1 374 83 83 LEU CB C 41.242 0.400 1 375 83 83 LEU N N 121.071 0.400 1 376 84 84 ALA H H 8.026 0.020 1 377 84 84 ALA C C 178.085 0.400 1 378 84 84 ALA CA C 52.829 0.400 1 379 84 84 ALA CB C 17.628 0.400 1 380 84 84 ALA N N 122.608 0.400 1 381 85 85 PHE H H 7.832 0.020 1 382 85 85 PHE C C 176.416 0.400 1 383 85 85 PHE CA C 58.715 0.400 1 384 85 85 PHE CB C 38.221 0.400 1 385 85 85 PHE N N 116.965 0.400 1 386 86 86 SER H H 8.013 0.020 1 387 86 86 SER C C 175.522 0.400 1 388 86 86 SER CA C 60.676 0.400 1 389 86 86 SER CB C 62.804 0.400 1 390 86 86 SER N N 114.770 0.400 1 391 87 87 ASP H H 8.107 0.020 1 392 87 87 ASP C C 178.197 0.400 1 393 87 87 ASP CA C 56.714 0.400 1 394 87 87 ASP CB C 39.495 0.400 1 395 87 87 ASP N N 121.944 0.400 1 396 88 88 PHE H H 7.930 0.020 1 397 88 88 PHE C C 176.854 0.400 1 398 88 88 PHE CA C 60.276 0.400 1 399 88 88 PHE CB C 38.171 0.400 1 400 88 88 PHE N N 120.164 0.400 1 401 89 89 LEU H H 7.876 0.020 1 402 89 89 LEU C C 178.230 0.400 1 403 89 89 LEU CA C 57.193 0.400 1 404 89 89 LEU CB C 40.554 0.400 1 405 89 89 LEU N N 118.322 0.400 1 406 90 90 MET H H 7.946 0.020 1 407 90 90 MET C C 178.358 0.400 1 408 90 90 MET CA C 57.389 0.400 1 409 90 90 MET CB C 30.773 0.400 1 410 90 90 MET N N 115.666 0.400 1 411 91 91 CYS H H 7.678 0.020 1 412 91 91 CYS C C 176.489 0.400 1 413 91 91 CYS CA C 61.858 0.400 1 414 91 91 CYS CB C 26.084 0.400 1 415 91 91 CYS N N 117.566 0.400 1 416 92 92 LEU H H 7.523 0.020 1 417 92 92 LEU C C 176.955 0.400 1 418 92 92 LEU CA C 57.080 0.400 1 419 92 92 LEU CB C 40.879 0.400 1 420 92 92 LEU N N 119.597 0.400 1 421 93 93 LEU H H 7.541 0.020 1 422 93 93 LEU C C 177.303 0.400 1 423 93 93 LEU CA C 55.777 0.400 1 424 93 93 LEU CB C 41.017 0.400 1 425 93 93 LEU N N 113.374 0.400 1 426 94 94 CYS H H 7.463 0.020 1 427 94 94 CYS C C 175.267 0.400 1 428 94 94 CYS CA C 60.090 0.400 1 429 94 94 CYS CB C 27.666 0.400 1 430 94 94 CYS N N 113.246 0.400 1 431 97 97 LEU H H 8.131 0.020 1 432 97 97 LEU C C 178.197 0.400 1 433 97 97 LEU CA C 56.787 0.400 1 434 97 97 LEU CB C 39.982 0.400 1 435 97 97 LEU N N 117.315 0.400 1 436 98 98 THR H H 7.656 0.020 1 437 98 98 THR CA C 65.312 0.400 1 438 98 98 THR CB C 68.215 0.400 1 439 98 98 THR N N 112.816 0.400 1 440 99 99 ALA H H 7.805 0.020 1 441 99 99 ALA C C 178.848 0.400 1 442 99 99 ALA CA C 54.592 0.400 1 443 99 99 ALA CB C 17.593 0.400 1 444 99 99 ALA N N 124.299 0.400 1 445 100 100 VAL H H 7.664 0.020 1 446 100 100 VAL C C 177.032 0.400 1 447 100 100 VAL CA C 65.607 0.400 1 448 100 100 VAL CB C 30.546 0.400 1 449 100 100 VAL N N 116.162 0.400 1 450 101 101 TYR H H 7.939 0.020 1 451 101 101 TYR C C 177.758 0.400 1 452 101 101 TYR CA C 59.883 0.400 1 453 101 101 TYR CB C 36.748 0.400 1 454 101 101 TYR N N 118.513 0.400 1 455 102 102 THR H H 7.909 0.020 1 456 102 102 THR C C 176.027 0.400 1 457 102 102 THR CA C 65.878 0.400 1 458 102 102 THR CB C 68.552 0.400 1 459 102 102 THR N N 114.942 0.400 1 460 103 103 ILE H H 7.801 0.020 1 461 103 103 ILE C C 177.296 0.400 1 462 103 103 ILE CA C 64.101 0.400 1 463 103 103 ILE CB C 36.779 0.400 1 464 103 103 ILE N N 120.128 0.400 1 465 104 104 MET H H 8.011 0.020 1 466 104 104 MET C C 177.495 0.400 1 467 104 104 MET CA C 58.190 0.400 1 468 104 104 MET CB C 31.580 0.400 1 469 104 104 MET N N 117.727 0.400 1 470 105 105 ASP H H 7.978 0.020 1 471 105 105 ASP C C 177.742 0.400 1 472 105 105 ASP CA C 56.131 0.400 1 473 105 105 ASP CB C 39.540 0.400 1 474 105 105 ASP N N 118.206 0.400 1 475 106 106 TYR H H 7.862 0.020 1 476 106 106 TYR C C 177.029 0.400 1 477 106 106 TYR CA C 59.975 0.400 1 478 106 106 TYR CB C 37.529 0.400 1 479 106 106 TYR N N 118.423 0.400 1 480 107 107 TRP H H 8.190 0.020 1 481 107 107 TRP C C 176.828 0.400 1 482 107 107 TRP CA C 59.408 0.400 1 483 107 107 TRP CB C 28.847 0.400 1 484 107 107 TRP N N 120.390 0.400 1 485 108 108 ILE H H 7.786 0.020 1 486 108 108 ILE C C 177.551 0.400 1 487 108 108 ILE CA C 62.928 0.400 1 488 108 108 ILE CB C 36.541 0.400 1 489 108 108 ILE N N 117.441 0.400 1 490 109 109 PHE H H 7.666 0.020 1 491 109 109 PHE C C 177.289 0.400 1 492 109 109 PHE CA C 59.212 0.400 1 493 109 109 PHE CB C 38.067 0.400 1 494 109 109 PHE N N 119.482 0.400 1 495 110 110 GLY H H 8.122 0.020 1 496 110 110 GLY C C 174.728 0.400 1 497 110 110 GLY CA C 46.379 0.400 1 498 110 110 GLY N N 107.674 0.400 1 499 111 111 GLU H H 8.246 0.020 1 500 111 111 GLU C C 177.570 0.400 1 501 111 111 GLU CA C 57.799 0.400 1 502 111 111 GLU CB C 27.902 0.400 1 503 111 111 GLU N N 120.011 0.400 1 504 112 112 THR H H 7.774 0.020 1 505 112 112 THR C C 175.617 0.400 1 506 112 112 THR CA C 64.716 0.400 1 507 112 112 THR CB C 68.348 0.400 1 508 112 112 THR N N 113.838 0.400 1 509 113 113 LEU H H 7.848 0.020 1 510 113 113 LEU C C 178.085 0.400 1 511 113 113 LEU CA C 56.756 0.400 1 512 113 113 LEU CB C 40.886 0.400 1 513 113 113 LEU N N 121.518 0.400 1 514 114 114 CYS H H 7.807 0.020 1 515 114 114 CYS C C 175.433 0.400 1 516 114 114 CYS CA C 60.692 0.400 1 517 114 114 CYS CB C 26.926 0.400 1 518 114 114 CYS N N 115.664 0.400 1 519 115 115 LYS H H 7.800 0.020 1 520 115 115 LYS C C 176.860 0.400 1 521 115 115 LYS CA C 57.202 0.400 1 522 115 115 LYS CB C 31.471 0.400 1 523 115 115 LYS N N 119.058 0.400 1 524 116 116 HIS H H 7.882 0.020 1 525 116 116 HIS C C 174.380 0.400 1 526 116 116 HIS CA C 55.420 0.400 1 527 116 116 HIS CB C 28.445 0.400 1 528 116 116 HIS N N 116.160 0.400 1 529 117 117 HIS H H 7.943 0.020 1 530 117 117 HIS C C 173.812 0.400 1 531 117 117 HIS N N 117.910 0.400 1 stop_ save_