data_4768 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of parvulin hPar14 ; _BMRB_accession_number 4768 _BMRB_flat_file_name bmr4768.str _Entry_type original _Submission_date 2000-06-22 _Accession_date 2000-06-22 _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 Sekerina Elena . . 2 Rahfeld Jens U. . 3 Muller Jonathan . . 4 Fanghanel Jorg . . 5 Rascher Christine . . 6 Fischer Gunter . . 7 Bayer Peter . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 349 "13C chemical shifts" 179 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-12-07 original author . stop_ _Original_release_date 2000-12-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Solution Structure of hPar14 Reveals Similarity to the Peptidyl Prolyl cis/tans Isomerase Domain of the Mitotic Regulator hPin1 but Indicates a Different Functionality of the Protein ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20425097 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sekerina Elena . . 2 Rahfeld Jens U. . 3 Muller Jonathan . . 4 Fanghanel Jorg . . 5 Rascher Christine . . 6 Fischer Gunter . . 7 Bayer Peter . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of Molecular Biology' _Journal_volume 301 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1003 _Page_last 1017 _Year 2000 _Details . loop_ _Keyword parvulin 'cis/trans isomerase' PPIase stop_ save_ ################################## # Molecular system description # ################################## save_system_hpar14 _Saveframe_category molecular_system _Mol_system_name 'human parvulin 14' _Abbreviation_common hpar14 _Enzyme_commission_number 5.2.1.8 loop_ _Mol_system_component_name _Mol_label hpar14 $hpar14 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'peptidyl prolyl cis/trans isomerase' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_hpar14 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'human parvulin 14' _Abbreviation_common hpar14 _Molecular_mass 13809.9 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 131 _Mol_residue_sequence ; MPPKGKSGSGKAGKGGAASG SDSADKKAQGPKGGGNAVKV RHILCEKHGKIMEAMEKLKS GMRFNEVAAQYSEDKARQGG DLGWMTRGSMVGPFQEAAFA LPVSGMDKPVFTDPPVKTKF GYHIIMVEGRK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 PRO 3 PRO 4 LYS 5 GLY 6 LYS 7 SER 8 GLY 9 SER 10 GLY 11 LYS 12 ALA 13 GLY 14 LYS 15 GLY 16 GLY 17 ALA 18 ALA 19 SER 20 GLY 21 SER 22 ASP 23 SER 24 ALA 25 ASP 26 LYS 27 LYS 28 ALA 29 GLN 30 GLY 31 PRO 32 LYS 33 GLY 34 GLY 35 GLY 36 ASN 37 ALA 38 VAL 39 LYS 40 VAL 41 ARG 42 HIS 43 ILE 44 LEU 45 CYS 46 GLU 47 LYS 48 HIS 49 GLY 50 LYS 51 ILE 52 MET 53 GLU 54 ALA 55 MET 56 GLU 57 LYS 58 LEU 59 LYS 60 SER 61 GLY 62 MET 63 ARG 64 PHE 65 ASN 66 GLU 67 VAL 68 ALA 69 ALA 70 GLN 71 TYR 72 SER 73 GLU 74 ASP 75 LYS 76 ALA 77 ARG 78 GLN 79 GLY 80 GLY 81 ASP 82 LEU 83 GLY 84 TRP 85 MET 86 THR 87 ARG 88 GLY 89 SER 90 MET 91 VAL 92 GLY 93 PRO 94 PHE 95 GLN 96 GLU 97 ALA 98 ALA 99 PHE 100 ALA 101 LEU 102 PRO 103 VAL 104 SER 105 GLY 106 MET 107 ASP 108 LYS 109 PRO 110 VAL 111 PHE 112 THR 113 ASP 114 PRO 115 PRO 116 VAL 117 LYS 118 THR 119 LYS 120 PHE 121 GLY 122 TYR 123 HIS 124 ILE 125 ILE 126 MET 127 VAL 128 GLU 129 GLY 130 ARG 131 LYS 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 PDB 1EQ3 "Nmr Structure Of Human Parvulin Hpar14" 72.52 96 100.00 100.00 5.46e-63 PDB 1FJD "Human Parvulin-Like Peptidyl Prolyl CisTRANS ISOMERASE, Hpar14" 77.86 104 100.00 100.00 3.84e-68 PDB 3UI4 "0.8 A Resolution Crystal Structure Of Human Parvulin 14" 74.81 101 98.98 98.98 1.56e-64 PDB 3UI5 "Crystal Structure Of Human Parvulin 14" 74.81 101 98.98 98.98 1.56e-64 PDB 3UI6 "0.89 A Resolution Crystal Structure Of Human Parvulin 14 In Complex With Oxidized Dtt" 74.81 101 98.98 98.98 1.56e-64 DBJ BAA82320 "parvulin [Homo sapiens]" 100.00 131 100.00 100.00 4.68e-88 DBJ BAB26863 "unnamed protein product [Mus musculus]" 100.00 131 96.95 98.47 1.94e-85 DBJ BAG54532 "unnamed protein product [Homo sapiens]" 60.31 108 100.00 100.00 4.93e-46 GB AAD27893 "peptidyl-prolyl cis-trans isomerase EPVH [Homo sapiens]" 100.00 131 100.00 100.00 4.68e-88 GB AAH05234 "PIN4 protein, partial [Homo sapiens]" 100.00 140 100.00 100.00 3.30e-88 GB AAH70288 "PIN4 protein, partial [Homo sapiens]" 100.00 140 100.00 100.00 3.30e-88 GB AAH93700 "Protein (peptidylprolyl cis/trans isomerase) NIMA-interacting, 4 (parvulin) [Homo sapiens]" 100.00 156 100.00 100.00 2.79e-88 GB AAI04654 "PIN4 protein, partial [Homo sapiens]" 100.00 141 100.00 100.00 2.11e-88 REF NP_001164218 "peptidyl-prolyl cis-trans isomerase NIMA-interacting 4 isoform 2 [Homo sapiens]" 60.31 133 100.00 100.00 5.11e-46 REF NP_006214 "peptidyl-prolyl cis-trans isomerase NIMA-interacting 4 isoform 1 [Homo sapiens]" 100.00 156 100.00 100.00 2.88e-88 REF NP_081457 "peptidyl-prolyl cis-trans isomerase NIMA-interacting 4 [Mus musculus]" 100.00 131 96.95 98.47 1.94e-85 REF XP_001092957 "PREDICTED: hypothetical protein LOC699273 isoform 2 [Macaca mulatta]" 100.00 164 99.24 100.00 1.41e-87 REF XP_001119408 "PREDICTED: peptidyl-prolyl cis-trans isomerase NIMA-interacting 4-like, partial [Macaca mulatta]" 100.00 138 96.95 99.24 4.08e-85 SP Q9CWW6 "RecName: Full=Peptidyl-prolyl cis-trans isomerase NIMA-interacting 4; AltName: Full=Parvulin-14; Short=Par14; AltName: Full=Pep" 100.00 131 96.95 98.47 1.94e-85 SP Q9Y237 "RecName: Full=Peptidyl-prolyl cis-trans isomerase NIMA-interacting 4; AltName: Full=Parvulin-14; Short=Par14; Short=hPar14; Alt" 100.00 131 100.00 100.00 4.68e-88 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $hpar14 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 $hpar14 'recombinant technology' 'E. coli' Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $hpar14 . mM 1.0 2.0 . stop_ save_ save_sample2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $hpar14 . mM 1.0 2.0 '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_NDee _Saveframe_category software _Name NDee _Version . loop_ _Task 'assignment of 2D spectra' stop_ _Details 'SpinUp, Dortmund, Germany' save_ save_Aurelia _Saveframe_category software _Name Aurelia _Version . loop_ _Task 'assignment of 3D spectra' stop_ _Details 'Bruker, Rheinstetten, Germany' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ####################### # Sample conditions # ####################### save_cond-1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 n/a temperature 300 0.3 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_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 H 1 'methyl protons' ppm 0.0 internal direct . . . . DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample1 $sample2 stop_ _Sample_conditions_label $cond-1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name hpar14 _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 . 35 GLY N N 108.1 . . 2 . 35 GLY H H 8.45 . . 3 . 35 GLY CA C 44.9 . . 4 . 35 GLY HA2 H 4.18 . . 5 . 35 GLY HA3 H 3.92 . . 6 . 36 ASN N N 119.3 . . 7 . 36 ASN H H 9.67 . . 8 . 36 ASN CA C 54.4 . . 9 . 36 ASN HA H 4.97 . . 10 . 36 ASN CB C 40.8 . . 11 . 36 ASN HB2 H 2.91 . . 12 . 36 ASN HB3 H 2.83 . . 13 . 37 ALA N N 122.5 . . 14 . 37 ALA H H 8.91 . . 15 . 37 ALA CA C 51.7 . . 16 . 37 ALA HA H 5.53 . . 17 . 37 ALA CB C 22.5 . . 18 . 37 ALA HB H 1.46 . . 19 . 38 VAL N N 112.9 . . 20 . 38 VAL H H 8.76 . . 21 . 38 VAL CA C 58.3 . . 22 . 38 VAL HA H 5.09 . . 23 . 38 VAL CB C 34.9 . . 24 . 38 VAL HB H 1.71 . . 25 . 39 LYS N N 128.3 . . 26 . 39 LYS H H 7.86 . . 27 . 39 LYS CA C 54.2 . . 28 . 39 LYS HA H 4.03 . . 29 . 39 LYS CB C 30.2 . . 30 . 39 LYS HB2 H 0.75 . . 31 . 39 LYS HB3 H 0.75 . . 32 . 40 VAL N N 125.1 . . 33 . 40 VAL H H 7.82 . . 34 . 40 VAL CA C 60.6 . . 35 . 40 VAL HA H 4.72 . . 36 . 40 VAL CB C 32.4 . . 37 . 40 VAL HB H 1.82 . . 38 . 41 ARG N N 122.9 . . 39 . 41 ARG H H 8.31 . . 40 . 41 ARG CA C 53.9 . . 41 . 41 ARG HA H 5.29 . . 42 . 41 ARG CB C 34.6 . . 43 . 41 ARG HB2 H 1.45 . . 44 . 41 ARG HB3 H 1.45 . . 45 . 42 HIS N N 119.3 . . 46 . 42 HIS H H 9.69 . . 47 . 42 HIS CA C 53.0 . . 48 . 42 HIS HA H 6.52 . . 49 . 42 HIS CB C 37.8 . . 50 . 42 HIS HB2 H 3.46 . . 51 . 42 HIS HB3 H 3.17 . . 52 . 43 ILE N N 117.1 . . 53 . 43 ILE H H 8.59 . . 54 . 43 ILE CA C 60.4 . . 55 . 43 ILE HA H 3.84 . . 56 . 43 ILE CB C 41.0 . . 57 . 43 ILE HB H 1.39 . . 58 . 44 LEU N N 127.2 . . 59 . 44 LEU H H 7.83 . . 60 . 44 LEU CA C 52.2 . . 61 . 44 LEU HA H 5.17 . . 62 . 44 LEU CB C 44.6 . . 63 . 44 LEU HB2 H 0.98 . . 64 . 44 LEU HB3 H 0.98 . . 65 . 45 CYS N N 121.9 . . 66 . 45 CYS H H 9.10 . . 67 . 45 CYS CA C 56.8 . . 68 . 45 CYS HA H 4.84 . . 69 . 45 CYS CB C 33.1 . . 70 . 45 CYS HB2 H 3.71 . . 71 . 45 CYS HB3 H 3.37 . . 72 . 46 GLU N N 126.2 . . 73 . 46 GLU H H 9.63 . . 74 . 46 GLU CA C 60.1 . . 75 . 46 GLU HA H 4.26 . . 76 . 46 GLU CB C 30.0 . . 77 . 46 GLU HB2 H 2.32 . . 78 . 46 GLU HB3 H 2.32 . . 79 . 47 LYS N N 115.0 . . 80 . 47 LYS H H 8.83 . . 81 . 47 LYS CA C 54.9 . . 82 . 47 LYS HA H 4.74 . . 83 . 47 LYS CB C 33.1 . . 84 . 47 LYS HB2 H 1.97 . . 85 . 47 LYS HB3 H 1.80 . . 86 . 48 HIS N N 124.6 . . 87 . 48 HIS H H 9.22 . . 88 . 48 HIS CA C 59.2 . . 89 . 48 HIS HA H 3.27 . . 90 . 48 HIS CB C 30.0 . . 91 . 48 HIS HB2 H 2.87 . . 92 . 48 HIS HB3 H 2.80 . . 93 . 49 GLY N N 103.9 . . 94 . 49 GLY H H 8.98 . . 95 . 49 GLY CA C 47.3 . . 96 . 49 GLY HA2 H 3.82 . . 97 . 49 GLY HA3 H 3.57 . . 98 . 50 LYS N N 120.9 . . 99 . 50 LYS H H 6.73 . . 100 . 50 LYS CA C 58.7 . . 101 . 50 LYS HA H 4.26 . . 102 . 50 LYS CB C 33.0 . . 103 . 50 LYS HB2 H 2.01 . . 104 . 50 LYS HB3 H 2.01 . . 105 . 51 ILE N N 118.2 . . 106 . 51 ILE H H 7.50 . . 107 . 51 ILE CA C 59.9 . . 108 . 51 ILE HA H 4.09 . . 109 . 51 ILE CB C 37.9 . . 110 . 51 ILE HB H 1.48 . . 111 . 52 MET N N 118.7 . . 112 . 52 MET H H 7.48 . . 113 . 52 MET CA C 55.5 . . 114 . 52 MET HA H 4.43 . . 115 . 52 MET CB C 29.0 . . 116 . 52 MET HB2 H 2.18 . . 117 . 52 MET HB3 H 2.18 . . 118 . 53 GLU N N 124.1 . . 119 . 53 GLU H H 7.46 . . 120 . 53 GLU CA C 59.5 . . 121 . 53 GLU HA H 3.97 . . 122 . 53 GLU CB C 28.8 . . 123 . 53 GLU HB2 H 2.22 . . 124 . 53 GLU HB3 H 2.08 . . 125 . 54 ALA N N 121.4 . . 126 . 54 ALA H H 7.50 . . 127 . 54 ALA CA C 54.6 . . 128 . 54 ALA HA H 2.77 . . 129 . 54 ALA CB C 16.4 . . 130 . 54 ALA HB H 0.81 . . 131 . 55 MET N N 116.6 . . 132 . 55 MET H H 8.16 . . 133 . 55 MET CA C 57.8 . . 134 . 55 MET HA H 3.82 . . 135 . 55 MET CB C 31.9 . . 136 . 55 MET HB2 H 2.60 . . 137 . 55 MET HB3 H 2.34 . . 138 . 56 GLU N N 118.7 . . 139 . 56 GLU H H 7.79 . . 140 . 56 GLU CA C 59.2 . . 141 . 56 GLU HA H 3.9 . . 142 . 56 GLU CB C 28.7 . . 143 . 56 GLU HB2 H 2.14 . . 144 . 56 GLU HB3 H 2.14 . . 145 . 57 LYS N N 118.7 . . 146 . 57 LYS H H 7.60 . . 147 . 57 LYS CA C 57.8 . . 148 . 57 LYS HA H 3.98 . . 149 . 57 LYS CB C 30.6 . . 150 . 57 LYS HB2 H 1.96 . . 151 . 57 LYS HB3 H 1.96 . . 152 . 58 LEU N N 121.9 . . 153 . 58 LEU H H 8.02 . . 154 . 58 LEU CA C 57.7 . . 155 . 58 LEU HA H 4.08 . . 156 . 58 LEU CB C 41.6 . . 157 . 58 LEU HB2 H 1.48 . . 158 . 58 LEU HB3 H 1.05 . . 159 . 59 LYS N N 120.3 . . 160 . 59 LYS H H 8.72 . . 161 . 59 LYS CA C 59.7 . . 162 . 59 LYS HA H 4.20 . . 163 . 59 LYS CB C 31.8 . . 164 . 59 LYS HB2 H 2.02 . . 165 . 59 LYS HB3 H 1.88 . . 166 . 60 SER N N 113.4 . . 167 . 60 SER H H 7.80 . . 168 . 60 SER CA C 59.2 . . 169 . 60 SER HA H 4.55 . . 170 . 60 SER CB C 63.5 . . 171 . 60 SER HB2 H 4.11 . . 172 . 60 SER HB3 H 3.98 . . 173 . 61 GLY N N 107.6 . . 174 . 61 GLY H H 7.83 . . 175 . 61 GLY CA C 44.9 . . 176 . 61 GLY HA2 H 4.49 . . 177 . 61 GLY HA3 H 3.76 . . 178 . 62 MET N N 121.4 . . 179 . 62 MET H H 7.48 . . 180 . 62 MET CA C 56.2 . . 181 . 62 MET HA H 4.26 . . 182 . 62 MET CB C 32.9 . . 183 . 62 MET HB2 H 1.63 . . 184 . 62 MET HB3 H 1.63 . . 185 . 63 ARG N N 124.1 . . 186 . 63 ARG H H 8.71 . . 187 . 63 ARG CA C 56.7 . . 188 . 63 ARG HA H 4.34 . . 189 . 63 ARG CB C 31.1 . . 190 . 63 ARG HB2 H 1.79 . . 191 . 63 ARG HB3 H 1.79 . . 192 . 64 PHE N N 123.5 . . 193 . 64 PHE H H 9.46 . . 194 . 64 PHE CA C 62.1 . . 195 . 64 PHE HA H 3.64 . . 196 . 64 PHE CB C 40.7 . . 197 . 64 PHE HB2 H 3.05 . . 198 . 64 PHE HB3 H 3.05 . . 199 . 65 ASN N N 110.2 . . 200 . 65 ASN H H 8.70 . . 201 . 65 ASN CA C 56.3 . . 202 . 65 ASN HA H 4.48 . . 203 . 65 ASN CB C 35.8 . . 204 . 65 ASN HB2 H 2.99 . . 205 . 65 ASN HB3 H 2.95 . . 206 . 66 GLU N N 121.9 . . 207 . 66 GLU H H 7.05 . . 208 . 66 GLU CA C 58.6 . . 209 . 66 GLU HA H 4.25 . . 210 . 66 GLU CB C 28.9 . . 211 . 66 GLU HB2 H 2.01 . . 212 . 66 GLU HB3 H 1.91 . . 213 . 67 VAL N N 119.8 . . 214 . 67 VAL H H 7.90 . . 215 . 67 VAL CA C 66.7 . . 216 . 67 VAL HA H 3.63 . . 217 . 67 VAL CB C 30.6 . . 218 . 67 VAL HB H 1.65 . . 219 . 68 ALA N N 121.4 . . 220 . 68 ALA H H 8.65 . . 221 . 68 ALA CA C 55.5 . . 222 . 68 ALA HA H 3.85 . . 223 . 68 ALA CB C 17.6 . . 224 . 68 ALA HB H 1.25 . . 225 . 69 ALA N N 118.7 . . 226 . 69 ALA H H 7.95 . . 227 . 69 ALA CA C 54.7 . . 228 . 69 ALA HA H 4.33 . . 229 . 69 ALA CB C 18.1 . . 230 . 69 ALA HB H 1.55 . . 231 . 70 GLN N N 114.5 . . 232 . 70 GLN H H 7.35 . . 233 . 70 GLN CA C 57.3 . . 234 . 70 GLN HA H 4.10 . . 235 . 70 GLN CB C 29.6 . . 236 . 70 GLN HB2 H 1.97 . . 237 . 70 GLN HB3 H 1.81 . . 238 . 71 TYR N N 112.9 . . 239 . 71 TYR H H 8.38 . . 240 . 71 TYR CA C 60.2 . . 241 . 71 TYR HA H 4.29 . . 242 . 71 TYR CB C 41.5 . . 243 . 71 TYR HB2 H 2.58 . . 244 . 71 TYR HB3 H 2.49 . . 245 . 72 SER N N 109.2 . . 246 . 72 SER H H 8.81 . . 247 . 72 SER CA C 58.8 . . 248 . 72 SER HA H 4.27 . . 249 . 72 SER CB C 64.3 . . 250 . 72 SER HB2 H 3.96 . . 251 . 72 SER HB3 H 3.96 . . 252 . 73 GLU N N 126.7 . . 253 . 73 GLU H H 9.81 . . 254 . 73 GLU CA C 55.7 . . 255 . 73 GLU HA H 4.36 . . 256 . 73 GLU CB C 27.6 . . 257 . 73 GLU HB2 H 2.60 . . 258 . 73 GLU HB3 H 2.60 . . 259 . 74 ASP N N 118.7 . . 260 . 74 ASP H H 7.99 . . 261 . 74 ASP CA C 54.2 . . 262 . 74 ASP HA H 4.86 . . 263 . 74 ASP CB C 40.0 . . 264 . 74 ASP HB2 H 2.89 . . 265 . 74 ASP HB3 H 2.83 . . 266 . 75 LYS N N 121.7 . . 267 . 75 LYS H H 8.98 . . 268 . 75 LYS CA C 55.9 . . 269 . 75 LYS HA H 4.15 . . 270 . 75 LYS CB C 28.9 . . 271 . 75 LYS HB2 H 1.99 . . 272 . 75 LYS HB3 H 1.87 . . 273 . 76 ALA N N 123.6 . . 274 . 76 ALA H H 8.58 . . 275 . 76 ALA CA C 51.9 . . 276 . 76 ALA HA H 4.38 . . 277 . 76 ALA CB C 18.1 . . 278 . 76 ALA HB H 1.41 . . 279 . 77 ARG N N 120.6 . . 280 . 77 ARG H H 7.90 . . 281 . 77 ARG CA C 57.8 . . 282 . 77 ARG HA H 4.18 . . 283 . 77 ARG HB2 H 2.10 . . 284 . 77 ARG HB3 H 2.10 . . 285 . 78 GLN N N 119.8 . . 286 . 78 GLN H H 7.86 . . 287 . 78 GLN HA H 4.59 . . 288 . 78 GLN CB C 27.7 . . 289 . 78 GLN HB2 H 2.55 . . 290 . 78 GLN HB3 H 2.55 . . 291 . 79 GLY N N 111.8 . . 292 . 79 GLY H H 8.87 . . 293 . 79 GLY CA C 47.9 . . 294 . 79 GLY HA2 H 3.88 . . 295 . 79 GLY HA3 H 3.88 . . 296 . 80 GLY N N 105.9 . . 297 . 80 GLY H H 8.72 . . 298 . 80 GLY CA C 45.7 . . 299 . 80 GLY HA2 H 4.03 . . 300 . 80 GLY HA3 H 3.84 . . 301 . 81 ASP N N 117.7 . . 302 . 81 ASP H H 7.10 . . 303 . 81 ASP CA C 55.8 . . 304 . 81 ASP HA H 4.43 . . 305 . 81 ASP CB C 41.3 . . 306 . 81 ASP HB2 H 2.95 . . 307 . 81 ASP HB3 H 2.69 . . 308 . 82 LEU N N 127.2 . . 309 . 82 LEU H H 8.91 . . 310 . 82 LEU CA C 54.5 . . 311 . 82 LEU HA H 4.32 . . 312 . 82 LEU CB C 42.7 . . 313 . 82 LEU HB2 H 1.62 . . 314 . 82 LEU HB3 H 1.62 . . 315 . 83 GLY N N 109.2 . . 316 . 83 GLY H H 8.39 . . 317 . 83 GLY CA C 44.8 . . 318 . 83 GLY HA2 H 4.08 . . 319 . 83 GLY HA3 H 3.45 . . 320 . 84 TRP N N 119.3 . . 321 . 84 TRP H H 8.33 . . 322 . 84 TRP CA C 57.3 . . 323 . 84 TRP HA H 4.71 . . 324 . 84 TRP CB C 28.7 . . 325 . 84 TRP HB2 H 3.03 . . 326 . 84 TRP HB3 H 2.92 . . 327 . 85 MET N N 125.1 . . 328 . 85 MET H H 9.83 . . 329 . 85 MET CA C 54.2 . . 330 . 85 MET HA H 5.01 . . 331 . 85 MET CB C 35.6 . . 332 . 85 MET HB2 H 2.07 . . 333 . 85 MET HB3 H 2.00 . . 334 . 86 THR N N 112.9 . . 335 . 86 THR H H 8.31 . . 336 . 86 THR CA C 60.4 . . 337 . 86 THR HA H 5.07 . . 338 . 86 THR CB C 70.1 . . 339 . 86 THR HB H 4.48 . . 340 . 87 ARG N N 123.5 . . 341 . 87 ARG H H 8.88 . . 342 . 87 ARG CA C 59.3 . . 343 . 87 ARG HA H 3.99 . . 344 . 87 ARG CB C 29.7 . . 345 . 87 ARG HB2 H 1.73 . . 346 . 87 ARG HB3 H 1.73 . . 347 . 88 GLY N N 111.8 . . 348 . 88 GLY H H 9.47 . . 349 . 88 GLY CA C 45.3 . . 350 . 88 GLY HA2 H 4.37 . . 351 . 88 GLY HA3 H 3.99 . . 352 . 89 SER N N 114.5 . . 353 . 89 SER H H 8.14 . . 354 . 89 SER CA C 59.1 . . 355 . 89 SER HA H 4.61 . . 356 . 89 SER CB C 64.1 . . 357 . 89 SER HB2 H 4.12 . . 358 . 89 SER HB3 H 3.98 . . 359 . 90 MET N N 119.8 . . 360 . 90 MET H H 7.38 . . 361 . 90 MET CA C 53.7 . . 362 . 90 MET HA H 4.64 . . 363 . 90 MET CB C 37.2 . . 364 . 90 MET HB2 H 2.00 . . 365 . 90 MET HB3 H 2.00 . . 366 . 91 VAL N N 116.6 . . 367 . 91 VAL H H 8.49 . . 368 . 91 VAL CA C 61.8 . . 369 . 91 VAL HA H 4.30 . . 370 . 91 VAL CB C 32.4 . . 371 . 91 VAL HB H 2.42 . . 372 . 92 GLY N N 111.3 . . 373 . 92 GLY H H 8.88 . . 374 . 92 GLY CA C 48.2 . . 375 . 92 GLY HA2 H 4.39 . . 376 . 92 GLY HA3 H 3.96 . . 377 . 93 PRO CA C 64.3 . . 378 . 93 PRO HA H 4.39 . . 379 . 93 PRO CB C 31.2 . . 380 . 93 PRO HB2 H 1.69 . . 381 . 93 PRO HB3 H 2.51 . . 382 . 94 PHE N N 116.6 . . 383 . 94 PHE H H 7.44 . . 384 . 94 PHE CA C 60.5 . . 385 . 94 PHE HA H 3.76 . . 386 . 94 PHE CB C 39.9 . . 387 . 94 PHE HB2 H 3.47 . . 388 . 94 PHE HB3 H 2.47 . . 389 . 95 GLN N N 118.2 . . 390 . 95 GLN H H 8.40 . . 391 . 95 GLN CA C 59.9 . . 392 . 95 GLN HA H 4.14 . . 393 . 95 GLN CB C 29.2 . . 394 . 95 GLN HB2 H 2.42 . . 395 . 95 GLN HB3 H 2.42 . . 396 . 96 GLU N N 116.1 . . 397 . 96 GLU H H 8.45 . . 398 . 96 GLU CA C 58.8 . . 399 . 96 GLU HA H 4.08 . . 400 . 96 GLU CB C 29.1 . . 401 . 96 GLU HB2 H 2.04 . . 402 . 96 GLU HB3 H 2.04 . . 403 . 97 ALA N N 119.3 . . 404 . 97 ALA H H 7.24 . . 405 . 97 ALA CA C 54.4 . . 406 . 97 ALA HA H 4.17 . . 407 . 97 ALA CB C 19.2 . . 408 . 97 ALA HB H 1.38 . . 409 . 98 ALA N N 118.2 . . 410 . 98 ALA H H 8.49 . . 411 . 98 ALA CA C 54.9 . . 412 . 98 ALA HA H 3.67 . . 413 . 98 ALA CB C 17.7 . . 414 . 98 ALA HB H 1.12 . . 415 . 99 PHE N N 110.8 . . 416 . 99 PHE H H 8.03 . . 417 . 99 PHE CA C 61.2 . . 418 . 99 PHE HA H 4.14 . . 419 . 99 PHE CB C 38.1 . . 420 . 99 PHE HB2 H 3.31 . . 421 . 99 PHE HB3 H 2.96 . . 422 . 100 ALA N N 120.3 . . 423 . 100 ALA H H 7.29 . . 424 . 100 ALA CA C 52.2 . . 425 . 100 ALA HA H 4.53 . . 426 . 100 ALA CB C 19.9 . . 427 . 100 ALA HB H 1.51 . . 428 . 101 LEU N N 120.8 . . 429 . 101 LEU H H 7.06 . . 430 . 101 LEU CA C 53.2 . . 431 . 101 LEU HA H 4.43 . . 432 . 101 LEU CB C 43.0 . . 433 . 101 LEU HB2 H 1.66 . . 434 . 101 LEU HB3 H 1.66 . . 435 . 102 PRO CA C 61.9 . . 436 . 102 PRO HA H 4.51 . . 437 . 102 PRO CB C 32.3 . . 438 . 102 PRO HB2 H 1.79 . . 439 . 102 PRO HB3 H 2.25 . . 440 . 103 VAL N N 120.8 . . 441 . 103 VAL H H 8.23 . . 442 . 103 VAL CA C 63.1 . . 443 . 103 VAL HA H 3.93 . . 444 . 103 VAL CB C 30.7 . . 445 . 103 VAL HB H 1.89 . . 446 . 104 SER N N 122.9 . . 447 . 104 SER H H 9.56 . . 448 . 104 SER CA C 57.5 . . 449 . 104 SER HA H 4.79 . . 450 . 104 SER CB C 65.6 . . 451 . 104 SER HB2 H 3.80 . . 452 . 104 SER HB3 H 3.80 . . 453 . 105 GLY N N 103.9 . . 454 . 105 GLY H H 7.99 . . 455 . 105 GLY CA C 43.6 . . 456 . 105 GLY HA2 H 4.64 . . 457 . 105 GLY HA3 H 3.80 . . 458 . 106 MET N N 116.1 . . 459 . 106 MET H H 8.85 . . 460 . 106 MET CA C 58.7 . . 461 . 106 MET HA H 3.98 . . 462 . 106 MET CB C 33.3 . . 463 . 106 MET HB2 H 2.26 . . 464 . 106 MET HB3 H 2.26 . . 465 . 107 ASP N N 115.0 . . 466 . 107 ASP H H 8.77 . . 467 . 107 ASP CA C 55.5 . . 468 . 107 ASP HA H 4.51 . . 469 . 107 ASP CB C 39.7 . . 470 . 107 ASP HB2 H 2.72 . . 471 . 107 ASP HB3 H 2.65 . . 472 . 108 LYS N N 118.7 . . 473 . 108 LYS H H 7.26 . . 474 . 108 LYS CA C 53.9 . . 475 . 108 LYS HA H 4.65 . . 476 . 108 LYS CB C 32.4 . . 477 . 108 LYS HB2 H 1.85 . . 478 . 108 LYS HB3 H 1.65 . . 479 . 109 PRO CA C 63.7 . . 480 . 109 PRO HA H 4.66 . . 481 . 109 PRO CB C 33.8 . . 482 . 109 PRO HB2 H 1.88 . . 483 . 109 PRO HB3 H 2.37 . . 484 . 110 VAL N N 120.3 . . 485 . 110 VAL H H 8.68 . . 486 . 110 VAL CA C 62.3 . . 487 . 110 VAL HA H 4.07 . . 488 . 110 VAL CB C 31.9 . . 489 . 110 VAL HB H 1.79 . . 490 . 111 PHE N N 120.9 . . 491 . 111 PHE H H 7.25 . . 492 . 111 PHE CA C 52.9 . . 493 . 111 PHE HA H 6.14 . . 494 . 111 PHE CB C 42.9 . . 495 . 111 PHE HB2 H 3.25 . . 496 . 111 PHE HB3 H 2.69 . . 497 . 112 THR N N 109.2 . . 498 . 112 THR H H 8.35 . . 499 . 112 THR CA C 59.5 . . 500 . 112 THR HA H 4.09 . . 501 . 112 THR CB C 69.9 . . 502 . 112 THR HB H 4.47 . . 503 . 113 ASP N N 124.6 . . 504 . 113 ASP H H 7.84 . . 505 . 113 ASP CA C 51.4 . . 506 . 113 ASP HA H 4.66 . . 507 . 113 ASP CB C 40.7 . . 508 . 113 ASP HB2 H 2.83 . . 509 . 113 ASP HB3 H 2.72 . . 510 . 114 PRO HA H 5.37 . . 511 . 114 PRO HB2 H 2.62 . . 512 . 114 PRO HB3 H 2.62 . . 513 . 115 PRO CA C 62.2 . . 514 . 115 PRO HA H 4.46 . . 515 . 115 PRO CB C 32.8 . . 516 . 115 PRO HB2 H 1.88 . . 517 . 115 PRO HB3 H 2.19 . . 518 . 116 VAL N N 122.5 . . 519 . 116 VAL H H 9.12 . . 520 . 116 VAL CA C 61.7 . . 521 . 116 VAL HA H 4.23 . . 522 . 116 VAL CB C 32.2 . . 523 . 116 VAL HB H 1.98 . . 524 . 117 LYS N N 129.4 . . 525 . 117 LYS H H 8.85 . . 526 . 117 LYS CA C 55.1 . . 527 . 117 LYS HA H 5.04 . . 528 . 117 LYS CB C 34.5 . . 529 . 117 LYS HB2 H 1.91 . . 530 . 117 LYS HB3 H 1.62 . . 531 . 118 THR N N 117.7 . . 532 . 118 THR H H 9.44 . . 533 . 118 THR CA C 60.4 . . 534 . 118 THR HA H 5.08 . . 535 . 118 THR CB C 69.8 . . 536 . 118 THR HB H 4.15 . . 537 . 119 LYS N N 113.9 . . 538 . 119 LYS H H 7.80 . . 539 . 119 LYS CA C 57.8 . . 540 . 119 LYS HA H 4.11 . . 541 . 119 LYS CB C 30.9 . . 542 . 119 LYS HB2 H 1.53 . . 543 . 119 LYS HB3 H 1.68 . . 544 . 120 PHE N N 117.7 . . 545 . 120 PHE H H 8.71 . . 546 . 120 PHE CA C 58.5 . . 547 . 120 PHE HA H 4.54 . . 548 . 120 PHE CB C 38.9 . . 549 . 120 PHE HB2 H 3.27 . . 550 . 120 PHE HB3 H 2.93 . . 551 . 121 GLY N N 105.9 . . 552 . 121 GLY H H 7.45 . . 553 . 121 GLY CA C 44.7 . . 554 . 121 GLY HA2 H 4.26 . . 555 . 121 GLY HA3 H 3.73 . . 556 . 122 TYR N N 118.7 . . 557 . 122 TYR H H 8.51 . . 558 . 122 TYR CA C 57.2 . . 559 . 122 TYR HA H 5.29 . . 560 . 122 TYR CB C 41.4 . . 561 . 122 TYR HB2 H 2.94 . . 562 . 122 TYR HB3 H 2.71 . . 563 . 123 HIS N N 117.1 . . 564 . 123 HIS H H 9.83 . . 565 . 123 HIS CA C 53.5 . . 566 . 123 HIS HA H 6.19 . . 567 . 123 HIS CB C 31.2 . . 568 . 123 HIS HB2 H 3.12 . . 569 . 123 HIS HB3 H 3.06 . . 570 . 124 ILE N N 121.9 . . 571 . 124 ILE H H 9.15 . . 572 . 124 ILE CA C 61.5 . . 573 . 124 ILE HA H 4.41 . . 574 . 124 ILE CB C 27.4 . . 575 . 124 ILE HB H 1.54 . . 576 . 125 ILE N N 127.2 . . 577 . 125 ILE H H 8.50 . . 578 . 125 ILE CA C 60.8 . . 579 . 125 ILE HA H 5.06 . . 580 . 125 ILE CB C 41.6 . . 581 . 125 ILE HB H 1.46 . . 582 . 126 MET N N 120.3 . . 583 . 126 MET H H 8.70 . . 584 . 126 MET CA C 55.4 . . 585 . 126 MET HA H 4.91 . . 586 . 126 MET CB C 35.6 . . 587 . 126 MET HB2 H 1.74 . . 588 . 126 MET HB3 H 1.36 . . 589 . 127 VAL N N 121.4 . . 590 . 127 VAL H H 9.33 . . 591 . 127 VAL CA C 61.4 . . 592 . 127 VAL HA H 4.72 . . 593 . 127 VAL CB C 32.3 . . 594 . 127 VAL HB H 1.77 . . 595 . 128 GLU N N 121.9 . . 596 . 128 GLU H H 8.71 . . 597 . 128 GLU CA C 54.9 . . 598 . 128 GLU HA H 5.10 . . 599 . 128 GLU CB C 32.7 . . 600 . 128 GLU HB2 H 2.02 . . 601 . 128 GLU HB3 H 1.55 . . 602 . 129 GLY N N 107.6 . . 603 . 129 GLY H H 7.42 . . 604 . 129 GLY CA C 45.8 . . 605 . 129 GLY HA2 H 4.25 . . 606 . 129 GLY HA3 H 3.72 . . 607 . 130 ARG N N 122.4 . . 608 . 130 ARG H H 8.86 . . 609 . 130 ARG CA C 56.2 . . 610 . 130 ARG HA H 5.49 . . 611 . 130 ARG CB C 34.2 . . 612 . 130 ARG HB2 H 1.88 . . 613 . 130 ARG HB3 H 1.88 . . 614 . 131 LYS N N 129.4 . . 615 . 131 LYS H H 9.15 . . 616 . 131 LYS CA C 57.5 . . 617 . 131 LYS HA H 4.45 . . 618 . 131 LYS CB C 28.6 . . 619 . 131 LYS HB2 H 1.70 . . 620 . 131 LYS HB3 H 1.70 . . stop_ save_