data_27218 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone Chemical Shift Assignments for the S99T/C115S/I97V Mutant of Human Cyclophilin A ; _BMRB_accession_number 27218 _BMRB_flat_file_name bmr27218.str _Entry_type original _Submission_date 2017-08-14 _Accession_date 2017-08-14 _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 Otten Renee . . 2 Kern Dorothee . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 316 "13C chemical shifts" 304 "15N chemical shifts" 316 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-04-18 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27217 'S99T/C115S Mutant of Human Cyclophilin A' stop_ _Original_release_date 2017-08-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Rescue of Conformational Dynamics in Enzyme Catalysis by Directed Evolution ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29615624 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Otten Renee . . 2 Liu Lin . . 3 Kenner Lillian R. . 4 Clarkson Michael W. . 5 Mavor David . . 6 Tawfik Dan S. . 7 Kern Dorothee . . 8 Fraser James S. . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_name_full 'Nature communications' _Journal_volume 9 _Journal_issue 1 _Journal_ISSN 2041-1723 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1314 _Page_last 1314 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'cyclophilin A S99T/C115S/I97V' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'cyclophilin A S99T/C115S/I97V' $CypA stop_ _System_molecular_weight 18010.4 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CypA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CypA _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 165 _Mol_residue_sequence ; MVNPTVFFDIAVDGEPLGRV SFELFADKVPKTAENFRALS TGEKGFGYKGSCFHRIIPGF MCQGGDFTRHNGTGGKSIYG EKFEDENFILKHTGPGVLTM ANAGPNTNGSQFFISTAKTE WLDGKHVVFGKVKEGMNIVE AMERFGSRNGKTSKKITIAD CGQLE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 ASN 4 PRO 5 THR 6 VAL 7 PHE 8 PHE 9 ASP 10 ILE 11 ALA 12 VAL 13 ASP 14 GLY 15 GLU 16 PRO 17 LEU 18 GLY 19 ARG 20 VAL 21 SER 22 PHE 23 GLU 24 LEU 25 PHE 26 ALA 27 ASP 28 LYS 29 VAL 30 PRO 31 LYS 32 THR 33 ALA 34 GLU 35 ASN 36 PHE 37 ARG 38 ALA 39 LEU 40 SER 41 THR 42 GLY 43 GLU 44 LYS 45 GLY 46 PHE 47 GLY 48 TYR 49 LYS 50 GLY 51 SER 52 CYS 53 PHE 54 HIS 55 ARG 56 ILE 57 ILE 58 PRO 59 GLY 60 PHE 61 MET 62 CYS 63 GLN 64 GLY 65 GLY 66 ASP 67 PHE 68 THR 69 ARG 70 HIS 71 ASN 72 GLY 73 THR 74 GLY 75 GLY 76 LYS 77 SER 78 ILE 79 TYR 80 GLY 81 GLU 82 LYS 83 PHE 84 GLU 85 ASP 86 GLU 87 ASN 88 PHE 89 ILE 90 LEU 91 LYS 92 HIS 93 THR 94 GLY 95 PRO 96 GLY 97 VAL 98 LEU 99 THR 100 MET 101 ALA 102 ASN 103 ALA 104 GLY 105 PRO 106 ASN 107 THR 108 ASN 109 GLY 110 SER 111 GLN 112 PHE 113 PHE 114 ILE 115 SER 116 THR 117 ALA 118 LYS 119 THR 120 GLU 121 TRP 122 LEU 123 ASP 124 GLY 125 LYS 126 HIS 127 VAL 128 VAL 129 PHE 130 GLY 131 LYS 132 VAL 133 LYS 134 GLU 135 GLY 136 MET 137 ASN 138 ILE 139 VAL 140 GLU 141 ALA 142 MET 143 GLU 144 ARG 145 PHE 146 GLY 147 SER 148 ARG 149 ASN 150 GLY 151 LYS 152 THR 153 SER 154 LYS 155 LYS 156 ILE 157 THR 158 ILE 159 ALA 160 ASP 161 CYS 162 GLY 163 GLN 164 LEU 165 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CypA 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 $CypA 'recombinant technology' . Escherichia coli BL21(DE3) pET15 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 $CypA 1 mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' TCEP 1 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRFAM-SPARKY _Saveframe_category software _Name NMRFAM-SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . 'Lee, Tonelli, Markley' . http://www.nmrfam.wisc.edu/nmrfam-sparky-distribution.htm stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model DD2 _Field_strength 600 _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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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' 0.05 . M pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 6.5 . pH pressure 1 . atm temperature 283 . 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 4.773 internal indirect . . . 0.251449530 water H 1 protons ppm 4.773 internal direct . . . 1.000000000 water N 15 protons ppm 4.773 internal indirect . . . 0.101329118 stop_ save_ save_chemical_shift_reference_2 _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 H 1 protons ppm 4.911 internal direct . . . 1.000000000 water N 15 protons ppm 4.911 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details 'TROSY offset: amide protons and nitrogens.' loop_ _Software_label $NMRFAM-SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' 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 'cyclophilin A S99T/C115S/I97V' _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 2 2 VAL CA C 61.626 0.01 1 2 2 2 VAL CB C 33.302 0.03 1 3 3 3 ASN H H 8.617 0.00 1 4 3 3 ASN CA C 51.169 0.00 1 5 3 3 ASN CB C 37.948 0.00 1 6 3 3 ASN N N 127.645 0.01 1 7 4 4 PRO CA C 62.779 0.01 1 8 4 4 PRO CB C 33.204 0.02 1 9 5 5 THR H H 8.710 0.00 1 10 5 5 THR CA C 60.774 0.00 1 11 5 5 THR CB C 70.916 0.03 1 12 5 5 THR N N 116.033 0.01 1 13 6 6 VAL H H 8.698 0.00 1 14 6 6 VAL CA C 58.778 0.02 1 15 6 6 VAL CB C 36.268 0.02 1 16 6 6 VAL N N 121.033 0.03 1 17 7 7 PHE H H 8.886 0.00 1 18 7 7 PHE CA C 55.712 0.03 1 19 7 7 PHE CB C 43.091 0.02 1 20 7 7 PHE N N 119.945 0.01 1 21 8 8 PHE H H 9.476 0.00 1 22 8 8 PHE CA C 53.415 0.01 1 23 8 8 PHE CB C 42.887 0.00 1 24 8 8 PHE N N 117.751 0.01 1 25 9 9 ASP H H 9.220 0.00 1 26 9 9 ASP CA C 54.771 0.01 1 27 9 9 ASP CB C 41.324 0.04 1 28 9 9 ASP N N 125.127 0.01 1 29 10 10 ILE H H 8.966 0.00 1 30 10 10 ILE CA C 58.200 0.00 1 31 10 10 ILE CB C 37.630 0.02 1 32 10 10 ILE N N 125.190 0.00 1 33 11 11 ALA H H 9.544 0.00 1 34 11 11 ALA CA C 50.769 0.01 1 35 11 11 ALA CB C 22.728 0.05 1 36 11 11 ALA N N 133.328 0.02 1 37 12 12 VAL H H 8.882 0.00 1 38 12 12 VAL CA C 60.487 0.01 1 39 12 12 VAL CB C 33.266 0.02 1 40 12 12 VAL N N 119.262 0.00 1 41 13 13 ASP H H 9.781 0.00 1 42 13 13 ASP CA C 55.774 0.01 1 43 13 13 ASP CB C 39.911 0.03 1 44 13 13 ASP N N 131.829 0.01 1 45 14 14 GLY H H 8.475 0.00 1 46 14 14 GLY CA C 45.317 0.03 1 47 14 14 GLY N N 102.505 0.01 1 48 15 15 GLU H H 7.974 0.00 1 49 15 15 GLU CA C 52.949 0.00 1 50 15 15 GLU CB C 30.455 0.00 1 51 15 15 GLU N N 124.109 0.00 1 52 16 16 PRO CA C 64.691 0.01 1 53 16 16 PRO CB C 32.374 0.02 1 54 17 17 LEU H H 9.122 0.00 1 55 17 17 LEU CA C 55.554 0.02 1 56 17 17 LEU CB C 44.211 0.03 1 57 17 17 LEU N N 126.893 0.01 1 58 18 18 GLY H H 7.178 0.00 1 59 18 18 GLY CA C 45.210 0.02 1 60 18 18 GLY N N 103.330 0.02 1 61 19 19 ARG H H 8.280 0.00 1 62 19 19 ARG CA C 55.087 0.01 1 63 19 19 ARG CB C 33.508 0.03 1 64 19 19 ARG N N 122.024 0.01 1 65 20 20 VAL H H 9.301 0.00 1 66 20 20 VAL CA C 60.036 0.02 1 67 20 20 VAL CB C 34.901 0.02 1 68 20 20 VAL N N 127.813 0.01 1 69 21 21 SER H H 8.675 0.00 1 70 21 21 SER CA C 55.506 0.01 1 71 21 21 SER CB C 66.440 0.02 1 72 21 21 SER N N 121.151 0.01 1 73 22 22 PHE H H 9.471 0.00 1 74 22 22 PHE CA C 55.736 0.02 1 75 22 22 PHE CB C 42.674 0.05 1 76 22 22 PHE N N 120.125 0.01 1 77 23 23 GLU H H 8.607 0.00 1 78 23 23 GLU CA C 55.050 0.02 1 79 23 23 GLU CB C 31.890 0.04 1 80 23 23 GLU N N 123.827 0.02 1 81 24 24 LEU H H 8.155 0.00 1 82 24 24 LEU CA C 51.703 0.02 1 83 24 24 LEU CB C 43.266 0.03 1 84 24 24 LEU N N 123.581 0.01 1 85 25 25 PHE H H 8.734 0.00 1 86 25 25 PHE CA C 54.304 0.01 1 87 25 25 PHE CB C 36.079 0.03 1 88 25 25 PHE N N 125.144 0.01 1 89 26 26 ALA H H 8.317 0.00 1 90 26 26 ALA CA C 54.438 0.02 1 91 26 26 ALA CB C 18.888 0.04 1 92 26 26 ALA N N 130.087 0.01 1 93 27 27 ASP H H 8.960 0.00 1 94 27 27 ASP CA C 55.400 0.01 1 95 27 27 ASP CB C 39.035 0.02 1 96 27 27 ASP N N 115.089 0.00 1 97 28 28 LYS H H 7.477 0.00 1 98 28 28 LYS CA C 56.461 0.01 1 99 28 28 LYS CB C 36.298 0.08 1 100 28 28 LYS N N 118.973 0.01 1 101 29 29 VAL H H 8.343 0.00 1 102 29 29 VAL CA C 58.174 0.00 1 103 29 29 VAL CB C 31.817 0.00 1 104 29 29 VAL N N 115.996 0.02 1 105 30 30 PRO CA C 66.196 0.01 1 106 30 30 PRO CB C 31.491 0.06 1 107 31 31 LYS H H 10.599 0.00 1 108 31 31 LYS CA C 60.428 0.02 1 109 31 31 LYS CB C 32.476 0.09 1 110 31 31 LYS N N 124.617 0.00 1 111 32 32 THR H H 10.212 0.00 1 112 32 32 THR CA C 67.412 0.03 1 113 32 32 THR CB C 68.611 0.06 1 114 32 32 THR N N 124.830 0.02 1 115 33 33 ALA H H 9.190 0.00 1 116 33 33 ALA CA C 55.934 0.01 1 117 33 33 ALA CB C 18.302 0.08 1 118 33 33 ALA N N 126.385 0.02 1 119 34 34 GLU H H 7.960 0.00 1 120 34 34 GLU CA C 57.869 0.01 1 121 34 34 GLU CB C 28.132 0.05 1 122 34 34 GLU N N 118.096 0.01 1 123 35 35 ASN H H 7.047 0.00 1 124 35 35 ASN CA C 56.669 0.01 1 125 35 35 ASN CB C 39.560 0.01 1 126 35 35 ASN N N 116.408 0.01 1 127 36 36 PHE H H 6.918 0.00 1 128 36 36 PHE CA C 61.421 0.03 1 129 36 36 PHE CB C 40.255 0.02 1 130 36 36 PHE N N 118.647 0.01 1 131 37 37 ARG H H 8.852 0.00 1 132 37 37 ARG CA C 60.462 0.02 1 133 37 37 ARG CB C 30.023 0.05 1 134 37 37 ARG N N 121.927 0.01 1 135 38 38 ALA H H 8.609 0.00 1 136 38 38 ALA CA C 54.456 0.01 1 137 38 38 ALA CB C 18.381 0.04 1 138 38 38 ALA N N 119.902 0.01 1 139 39 39 LEU H H 8.082 0.00 1 140 39 39 LEU CA C 57.256 0.01 1 141 39 39 LEU CB C 41.020 0.02 1 142 39 39 LEU N N 121.581 0.00 1 143 40 40 SER H H 7.830 0.00 1 144 40 40 SER CA C 62.451 0.00 1 145 40 40 SER CB C 63.031 0.00 1 146 40 40 SER N N 120.041 0.01 1 147 41 41 THR H H 7.898 0.00 1 148 41 41 THR CA C 62.830 0.01 1 149 41 41 THR CB C 69.447 0.01 1 150 41 41 THR N N 109.287 0.00 1 151 42 42 GLY H H 7.509 0.00 1 152 42 42 GLY CA C 45.807 0.03 1 153 42 42 GLY N N 109.200 0.01 1 154 43 43 GLU H H 7.946 0.00 1 155 43 43 GLU CA C 58.523 0.00 1 156 43 43 GLU CB C 30.091 0.05 1 157 43 43 GLU N N 119.537 0.01 1 158 44 44 LYS H H 9.034 0.00 1 159 44 44 LYS CA C 54.305 0.01 1 160 44 44 LYS CB C 30.413 0.02 1 161 44 44 LYS N N 119.308 0.01 1 162 45 45 GLY H H 7.866 0.00 1 163 45 45 GLY CA C 44.685 0.03 1 164 45 45 GLY N N 106.406 0.01 1 165 46 46 PHE H H 6.348 0.00 1 166 46 46 PHE CA C 54.049 0.01 1 167 46 46 PHE CB C 39.612 0.02 1 168 46 46 PHE N N 114.529 0.01 1 169 47 47 GLY H H 7.702 0.00 1 170 47 47 GLY CA C 45.546 0.02 1 171 47 47 GLY N N 105.559 0.02 1 172 48 48 TYR H H 6.843 0.00 1 173 48 48 TYR CA C 57.108 0.01 1 174 48 48 TYR CB C 38.546 0.03 1 175 48 48 TYR N N 114.684 0.01 1 176 49 49 LYS H H 8.429 0.00 1 177 49 49 LYS CA C 61.182 0.01 1 178 49 49 LYS CB C 31.349 0.04 1 179 49 49 LYS N N 125.910 0.01 1 180 50 50 GLY H H 9.375 0.00 1 181 50 50 GLY CA C 45.285 0.04 1 182 50 50 GLY N N 118.707 0.01 1 183 51 51 SER H H 8.279 0.00 1 184 51 51 SER CA C 58.897 0.04 1 185 51 51 SER CB C 64.635 0.00 1 186 51 51 SER N N 117.235 0.01 1 187 52 52 CYS H H 9.935 0.00 1 188 52 52 CYS CA C 56.096 0.02 1 189 52 52 CYS CB C 32.067 0.06 1 190 52 52 CYS N N 116.002 0.03 1 191 53 53 PHE H H 8.634 0.00 1 192 53 53 PHE CA C 58.084 0.02 1 193 53 53 PHE CB C 38.767 0.03 1 194 53 53 PHE N N 124.230 0.01 1 195 54 54 HIS H H 7.466 0.00 1 196 54 54 HIS CA C 57.398 0.01 1 197 54 54 HIS CB C 31.400 0.03 1 198 54 54 HIS N N 120.971 0.01 1 199 55 55 ARG H H 6.949 0.00 1 200 55 55 ARG CA C 55.116 0.01 1 201 55 55 ARG CB C 34.108 0.02 1 202 55 55 ARG N N 123.306 0.01 1 203 56 56 ILE H H 9.029 0.00 1 204 56 56 ILE CA C 61.750 0.02 1 205 56 56 ILE CB C 42.020 0.03 1 206 56 56 ILE N N 126.615 0.01 1 207 57 57 ILE H H 8.564 0.00 1 208 57 57 ILE CA C 57.620 0.00 1 209 57 57 ILE CB C 40.176 0.00 1 210 57 57 ILE N N 128.658 0.01 1 211 58 58 PRO CA C 62.998 0.01 1 212 58 58 PRO CB C 32.015 0.02 1 213 59 59 GLY H H 9.597 0.00 1 214 59 59 GLY CA C 45.065 0.02 1 215 59 59 GLY N N 114.812 0.01 1 216 60 60 PHE H H 8.104 0.00 1 217 60 60 PHE CA C 57.078 0.00 1 218 60 60 PHE CB C 39.904 0.04 1 219 60 60 PHE N N 119.918 0.01 1 220 61 61 MET H H 7.992 0.00 1 221 61 61 MET CA C 54.863 0.02 1 222 61 61 MET CB C 34.642 0.04 1 223 61 61 MET N N 112.586 0.01 1 224 62 62 CYS H H 8.317 0.00 1 225 62 62 CYS CA C 57.810 0.01 1 226 62 62 CYS CB C 30.372 0.02 1 227 62 62 CYS N N 115.344 0.02 1 228 63 63 GLN H H 9.413 0.00 1 229 63 63 GLN CA C 54.497 0.01 1 230 63 63 GLN CB C 30.145 0.03 1 231 63 63 GLN N N 126.898 0.01 1 232 64 64 GLY H H 7.153 0.00 1 233 64 64 GLY CA C 44.239 0.03 1 234 64 64 GLY N N 111.342 0.01 1 235 65 65 GLY H H 9.416 0.00 1 236 65 65 GLY CA C 46.609 0.02 1 237 65 65 GLY N N 106.330 0.03 1 238 66 66 ASP H H 9.880 0.00 1 239 66 66 ASP CA C 51.662 0.03 1 240 66 66 ASP CB C 38.699 0.03 1 241 66 66 ASP N N 124.959 0.01 1 242 67 67 PHE H H 6.594 0.00 1 243 67 67 PHE CA C 56.055 0.00 1 244 67 67 PHE CB C 39.505 0.01 1 245 67 67 PHE N N 116.722 0.02 1 246 68 68 THR H H 7.215 0.01 1 247 68 68 THR CA C 61.769 0.01 1 248 68 68 THR CB C 68.801 0.09 1 249 68 68 THR N N 109.692 0.03 1 250 69 69 ARG H H 8.591 0.00 1 251 69 69 ARG CA C 55.111 0.01 1 252 69 69 ARG CB C 31.899 0.00 1 253 69 69 ARG N N 122.847 0.02 1 254 70 70 HIS H H 6.524 0.00 1 255 70 70 HIS CA C 57.239 0.00 1 256 70 70 HIS CB C 28.500 0.00 1 257 70 70 HIS N N 112.025 0.02 1 258 71 71 ASN H H 7.417 0.00 1 259 71 71 ASN CA C 52.412 0.00 1 260 71 71 ASN CB C 38.912 0.02 1 261 71 71 ASN N N 113.261 0.02 1 262 72 72 GLY H H 9.614 0.00 1 263 72 72 GLY CA C 44.912 0.04 1 264 72 72 GLY N N 111.500 0.01 1 265 73 73 THR H H 7.867 0.00 1 266 73 73 THR CA C 62.315 0.02 1 267 73 73 THR CB C 70.513 0.02 1 268 73 73 THR N N 112.951 0.01 1 269 74 74 GLY H H 8.644 0.00 1 270 74 74 GLY CA C 45.048 0.02 1 271 74 74 GLY N N 114.845 0.04 1 272 75 75 GLY H H 8.037 0.00 1 273 75 75 GLY CA C 43.120 0.02 1 274 75 75 GLY N N 109.831 0.02 1 275 76 76 LYS H H 6.927 0.00 1 276 76 76 LYS CA C 55.942 0.01 1 277 76 76 LYS CB C 34.588 0.04 1 278 76 76 LYS N N 116.314 0.02 1 279 77 77 SER H H 7.676 0.00 1 280 77 77 SER CA C 57.048 0.02 1 281 77 77 SER CB C 69.319 0.01 1 282 77 77 SER N N 115.106 0.01 1 283 78 78 ILE H H 8.491 0.00 1 284 78 78 ILE CA C 63.736 0.02 1 285 78 78 ILE CB C 37.380 0.02 1 286 78 78 ILE N N 112.159 0.01 1 287 79 79 TYR H H 7.963 0.00 1 288 79 79 TYR CA C 56.286 0.04 1 289 79 79 TYR CB C 38.868 0.09 1 290 79 79 TYR N N 121.610 0.01 1 291 80 80 GLY H H 7.027 0.00 1 292 80 80 GLY CA C 43.954 0.00 1 293 80 80 GLY N N 107.314 0.02 1 294 81 81 GLU CA C 60.575 0.01 1 295 81 81 GLU CB C 30.218 0.02 1 296 82 82 LYS H H 7.768 0.00 1 297 82 82 LYS CA C 53.848 0.01 1 298 82 82 LYS CB C 36.614 0.03 1 299 82 82 LYS N N 113.167 0.01 1 300 83 83 PHE H H 9.076 0.00 1 301 83 83 PHE CA C 55.980 0.01 1 302 83 83 PHE CB C 41.380 0.02 1 303 83 83 PHE N N 117.387 0.00 1 304 84 84 GLU H H 9.186 0.00 1 305 84 84 GLU CA C 56.399 0.02 1 306 84 84 GLU CB C 29.392 0.05 1 307 84 84 GLU N N 120.386 0.01 1 308 85 85 ASP H H 8.525 0.00 1 309 85 85 ASP CA C 54.323 0.03 1 310 85 85 ASP CB C 40.949 0.04 1 311 85 85 ASP N N 119.608 0.01 1 312 86 86 GLU H H 9.381 0.01 1 313 86 86 GLU CA C 60.308 0.03 1 314 86 86 GLU CB C 31.817 0.00 1 315 86 86 GLU N N 132.466 0.04 1 316 87 87 ASN H H 6.969 0.00 1 317 87 87 ASN CA C 52.752 0.04 1 318 87 87 ASN CB C 39.448 0.04 1 319 87 87 ASN N N 107.851 0.01 1 320 88 88 PHE H H 8.258 0.01 1 321 88 88 PHE CA C 55.810 0.04 1 322 88 88 PHE CB C 38.885 0.00 1 323 88 88 PHE N N 113.832 0.03 1 324 89 89 ILE H H 8.189 0.00 1 325 89 89 ILE CA C 64.944 0.00 1 326 89 89 ILE CB C 38.999 0.02 1 327 89 89 ILE N N 120.539 0.02 1 328 90 90 LEU H H 7.622 0.00 1 329 90 90 LEU CA C 54.141 0.01 1 330 90 90 LEU CB C 42.061 0.05 1 331 90 90 LEU N N 118.564 0.01 1 332 91 91 LYS H H 8.215 0.00 1 333 91 91 LYS CA C 54.336 0.03 1 334 91 91 LYS CB C 34.663 0.04 1 335 91 91 LYS N N 119.664 0.01 1 336 92 92 HIS H H 10.304 0.01 1 337 92 92 HIS CA C 57.135 0.04 1 338 92 92 HIS CB C 26.360 0.00 1 339 92 92 HIS N N 122.829 0.05 1 340 93 93 THR H H 7.038 0.00 1 341 93 93 THR CA C 63.256 0.01 1 342 93 93 THR CB C 69.767 0.00 1 343 93 93 THR N N 111.114 0.04 1 344 94 94 GLY H H 7.274 0.00 1 345 94 94 GLY CA C 45.559 0.00 1 346 94 94 GLY N N 108.011 0.01 1 347 95 95 PRO CA C 62.897 0.03 1 348 95 95 PRO CB C 32.477 0.07 1 349 96 96 GLY H H 8.797 0.00 1 350 96 96 GLY CA C 45.951 0.02 1 351 96 96 GLY N N 111.810 0.02 1 352 97 97 VAL H H 7.836 0.00 1 353 97 97 VAL CA C 63.416 0.01 1 354 97 97 VAL CB C 32.895 0.03 1 355 97 97 VAL N N 121.285 0.01 1 356 98 98 LEU H H 7.476 0.00 1 357 98 98 LEU CA C 53.298 0.06 1 358 98 98 LEU CB C 43.225 0.02 1 359 98 98 LEU N N 128.402 0.01 1 360 99 99 THR H H 8.413 0.00 1 361 99 99 THR CA C 57.979 0.03 1 362 99 99 THR CB C 70.505 0.06 1 363 99 99 THR N N 120.829 0.02 1 364 100 100 MET H H 8.510 0.00 1 365 100 100 MET CA C 54.211 0.02 1 366 100 100 MET CB C 31.169 0.01 1 367 100 100 MET N N 126.692 0.03 1 368 101 101 ALA H H 7.961 0.00 1 369 101 101 ALA CA C 51.111 0.01 1 370 101 101 ALA CB C 19.884 0.04 1 371 101 101 ALA N N 125.539 0.02 1 372 102 102 ASN H H 7.607 0.00 1 373 102 102 ASN CA C 53.804 0.02 1 374 102 102 ASN CB C 40.762 0.02 1 375 102 102 ASN N N 114.017 0.02 1 376 103 103 ALA H H 8.748 0.00 1 377 103 103 ALA CA C 50.402 0.02 1 378 103 103 ALA CB C 19.244 0.06 1 379 103 103 ALA N N 124.600 0.00 1 380 104 104 GLY H H 8.025 0.00 1 381 104 104 GLY CA C 43.536 0.00 1 382 104 104 GLY N N 109.970 0.02 1 383 105 105 PRO CA C 63.931 0.00 1 384 105 105 PRO CB C 32.002 0.01 1 385 106 106 ASN H H 8.772 0.00 1 386 106 106 ASN CA C 54.203 0.03 1 387 106 106 ASN CB C 37.087 0.04 1 388 106 106 ASN N N 119.877 0.01 1 389 107 107 THR H H 10.054 0.00 1 390 107 107 THR CA C 60.199 0.01 1 391 107 107 THR CB C 68.920 0.03 1 392 107 107 THR N N 111.028 0.02 1 393 108 108 ASN H H 7.276 0.00 1 394 108 108 ASN CA C 55.686 0.01 1 395 108 108 ASN CB C 39.722 0.02 1 396 108 108 ASN N N 121.408 0.01 1 397 109 109 GLY H H 9.019 0.00 1 398 109 109 GLY CA C 45.786 0.03 1 399 109 109 GLY N N 111.723 0.02 1 400 110 110 SER H H 8.706 0.00 1 401 110 110 SER CA C 57.552 0.01 1 402 110 110 SER CB C 66.203 0.02 1 403 110 110 SER N N 117.886 0.02 1 404 111 111 GLN H H 8.282 0.00 1 405 111 111 GLN CA C 57.314 0.03 1 406 111 111 GLN CB C 32.103 0.03 1 407 111 111 GLN N N 125.203 0.02 1 408 112 112 PHE H H 7.974 0.00 1 409 112 112 PHE CA C 55.701 0.06 1 410 112 112 PHE CB C 42.798 0.05 1 411 112 112 PHE N N 118.059 0.01 1 412 113 113 PHE H H 9.636 0.00 1 413 113 113 PHE CA C 53.124 0.03 1 414 113 113 PHE CB C 41.106 0.04 1 415 113 113 PHE N N 117.087 0.02 1 416 114 114 ILE H H 9.000 0.00 1 417 114 114 ILE CA C 60.220 0.02 1 418 114 114 ILE CB C 40.498 0.03 1 419 114 114 ILE N N 119.522 0.01 1 420 115 115 SER H H 9.618 0.00 1 421 115 115 SER CA C 59.309 0.03 1 422 115 115 SER CB C 64.833 0.03 1 423 115 115 SER N N 124.055 0.01 1 424 116 116 THR H H 8.599 0.01 1 425 116 116 THR CA C 60.413 0.07 1 426 116 116 THR CB C 67.090 0.07 1 427 116 116 THR N N 113.577 0.03 1 428 117 117 ALA H H 7.679 0.00 1 429 117 117 ALA CA C 50.821 0.03 1 430 117 117 ALA CB C 22.816 0.05 1 431 117 117 ALA N N 123.440 0.00 1 432 118 118 LYS H H 8.702 0.00 1 433 118 118 LYS CA C 58.207 0.00 1 434 118 118 LYS CB C 32.765 0.00 1 435 118 118 LYS N N 121.092 0.02 1 436 119 119 THR H H 7.173 0.00 1 437 119 119 THR CA C 57.261 0.00 1 438 119 119 THR CB C 69.236 0.00 1 439 119 119 THR N N 119.154 0.01 1 440 120 120 GLU H H 9.249 0.00 1 441 120 120 GLU CA C 59.300 0.04 1 442 120 120 GLU CB C 29.124 0.00 1 443 120 120 GLU N N 125.798 0.01 1 444 121 121 TRP H H 7.167 0.00 1 445 121 121 TRP HE1 H 9.567 0.00 1 446 121 121 TRP CA C 59.524 0.02 1 447 121 121 TRP CB C 26.889 0.03 1 448 121 121 TRP N N 118.906 0.02 1 449 121 121 TRP NE1 N 131.061 0.00 1 450 122 122 LEU H H 6.884 0.01 1 451 122 122 LEU CA C 54.880 0.03 1 452 122 122 LEU CB C 38.607 0.03 1 453 122 122 LEU N N 120.330 0.04 1 454 123 123 ASP H H 7.615 0.00 1 455 123 123 ASP CA C 55.898 0.01 1 456 123 123 ASP CB C 39.678 0.06 1 457 123 123 ASP N N 122.780 0.01 1 458 124 124 GLY H H 9.497 0.01 1 459 124 124 GLY CA C 45.109 0.03 1 460 124 124 GLY N N 111.936 0.02 1 461 125 125 LYS H H 7.678 0.00 1 462 125 125 LYS CA C 56.358 0.04 1 463 125 125 LYS CB C 35.695 0.02 1 464 125 125 LYS N N 116.193 0.03 1 465 126 126 HIS H H 7.644 0.00 1 466 126 126 HIS CA C 54.872 0.01 1 467 126 126 HIS CB C 31.324 0.03 1 468 126 126 HIS N N 121.223 0.02 1 469 127 127 VAL H H 8.158 0.01 1 470 127 127 VAL CA C 63.802 0.06 1 471 127 127 VAL N N 125.253 0.01 1 472 128 128 VAL H H 9.309 0.01 1 473 128 128 VAL CA C 63.176 0.04 1 474 128 128 VAL CB C 31.571 0.07 1 475 128 128 VAL N N 133.887 0.03 1 476 129 129 PHE H H 8.130 0.00 1 477 129 129 PHE CA C 55.973 0.00 1 478 129 129 PHE CB C 42.265 0.07 1 479 129 129 PHE N N 118.640 0.02 1 480 130 130 GLY H H 7.263 0.00 1 481 130 130 GLY CA C 46.553 0.01 1 482 130 130 GLY N N 111.212 0.02 1 483 131 131 LYS H H 8.371 0.00 1 484 131 131 LYS CA C 54.483 0.01 1 485 131 131 LYS CB C 35.775 0.03 1 486 131 131 LYS N N 117.107 0.01 1 487 132 132 VAL H H 9.109 0.00 1 488 132 132 VAL CA C 63.991 0.01 1 489 132 132 VAL CB C 32.467 0.04 1 490 132 132 VAL N N 123.817 0.01 1 491 133 133 LYS H H 9.412 0.00 1 492 133 133 LYS CA C 56.875 0.01 1 493 133 133 LYS CB C 34.021 0.02 1 494 133 133 LYS N N 132.807 0.02 1 495 134 134 GLU H H 7.493 0.00 1 496 134 134 GLU CA C 55.375 0.00 1 497 134 134 GLU CB C 32.910 0.04 1 498 134 134 GLU N N 119.189 0.01 1 499 135 135 GLY H H 8.622 0.00 1 500 135 135 GLY CA C 46.082 0.02 1 501 135 135 GLY N N 108.922 0.02 1 502 136 136 MET H H 8.780 0.00 1 503 136 136 MET CA C 56.888 0.01 1 504 136 136 MET CB C 30.319 0.04 1 505 136 136 MET N N 123.482 0.01 1 506 137 137 ASN H H 8.828 0.00 1 507 137 137 ASN CA C 56.035 0.01 1 508 137 137 ASN CB C 36.030 0.04 1 509 137 137 ASN N N 115.214 0.01 1 510 138 138 ILE H H 7.588 0.00 1 511 138 138 ILE CA C 61.441 0.00 1 512 138 138 ILE CB C 34.381 0.03 1 513 138 138 ILE N N 125.055 0.01 1 514 139 139 VAL H H 7.176 0.00 1 515 139 139 VAL CA C 66.084 0.00 1 516 139 139 VAL CB C 31.138 0.03 1 517 139 139 VAL N N 122.923 0.01 1 518 140 140 GLU H H 8.233 0.00 1 519 140 140 GLU CA C 59.236 0.00 1 520 140 140 GLU CB C 29.572 0.04 1 521 140 140 GLU N N 118.127 0.01 1 522 141 141 ALA H H 7.446 0.00 1 523 141 141 ALA CA C 54.875 0.01 1 524 141 141 ALA CB C 18.200 0.01 1 525 141 141 ALA N N 122.029 0.01 1 526 142 142 MET H H 8.205 0.00 1 527 142 142 MET CA C 59.708 0.00 1 528 142 142 MET CB C 33.904 0.05 1 529 142 142 MET N N 118.545 0.01 1 530 143 143 GLU H H 7.775 0.00 1 531 143 143 GLU CA C 59.116 0.02 1 532 143 143 GLU CB C 30.368 0.02 1 533 143 143 GLU N N 117.553 0.01 1 534 144 144 ARG H H 6.947 0.00 1 535 144 144 ARG CA C 57.633 0.00 1 536 144 144 ARG CB C 29.533 0.03 1 537 144 144 ARG N N 115.242 0.00 1 538 145 145 PHE H H 7.600 0.00 1 539 145 145 PHE CA C 57.904 0.04 1 540 145 145 PHE CB C 39.046 0.04 1 541 145 145 PHE N N 116.296 0.01 1 542 146 146 GLY H H 7.465 0.00 1 543 146 146 GLY CA C 44.173 0.02 1 544 146 146 GLY N N 105.574 0.02 1 545 147 147 SER H H 8.066 0.00 1 546 147 147 SER CA C 58.178 0.01 1 547 147 147 SER CB C 65.724 0.01 1 548 147 147 SER N N 110.831 0.01 1 549 148 148 ARG H H 8.794 0.00 1 550 148 148 ARG CA C 59.823 0.03 1 551 148 148 ARG CB C 29.852 0.03 1 552 148 148 ARG N N 121.112 0.02 1 553 149 149 ASN H H 7.841 0.00 1 554 149 149 ASN CA C 52.392 0.02 1 555 149 149 ASN CB C 38.338 0.03 1 556 149 149 ASN N N 112.671 0.02 1 557 150 150 GLY H H 7.999 0.00 1 558 150 150 GLY CA C 45.058 0.02 1 559 150 150 GLY N N 111.176 0.01 1 560 151 151 LYS H H 7.468 0.00 1 561 151 151 LYS CA C 57.316 0.01 1 562 151 151 LYS CB C 32.447 0.04 1 563 151 151 LYS N N 120.753 0.01 1 564 152 152 THR H H 8.777 0.00 1 565 152 152 THR CA C 60.033 0.02 1 566 152 152 THR CB C 71.289 0.02 1 567 152 152 THR N N 117.510 0.01 1 568 153 153 SER H H 9.347 0.00 1 569 153 153 SER CA C 58.979 0.03 1 570 153 153 SER CB C 63.664 0.01 1 571 153 153 SER N N 117.985 0.00 1 572 154 154 LYS H H 7.450 0.00 1 573 154 154 LYS CA C 54.592 0.02 1 574 154 154 LYS CB C 38.483 0.02 1 575 154 154 LYS N N 120.033 0.02 1 576 155 155 LYS H H 8.723 0.00 1 577 155 155 LYS CA C 56.401 0.00 1 578 155 155 LYS CB C 32.173 0.03 1 579 155 155 LYS N N 122.696 0.00 1 580 156 156 ILE H H 9.531 0.00 1 581 156 156 ILE CA C 59.379 0.01 1 582 156 156 ILE CB C 37.030 0.03 1 583 156 156 ILE N N 135.201 0.01 1 584 157 157 THR H H 9.182 0.00 1 585 157 157 THR CA C 59.436 0.01 1 586 157 157 THR CB C 72.665 0.03 1 587 157 157 THR N N 117.907 0.00 1 588 158 158 ILE H H 8.519 0.00 1 589 158 158 ILE CA C 60.906 0.02 1 590 158 158 ILE CB C 36.981 0.03 1 591 158 158 ILE N N 122.394 0.01 1 592 159 159 ALA H H 8.803 0.00 1 593 159 159 ALA CA C 54.198 0.01 1 594 159 159 ALA CB C 19.210 0.05 1 595 159 159 ALA N N 133.304 0.02 1 596 160 160 ASP H H 7.989 0.00 1 597 160 160 ASP CA C 52.801 0.02 1 598 160 160 ASP CB C 43.658 0.04 1 599 160 160 ASP N N 112.348 0.01 1 600 161 161 CYS H H 8.520 0.00 1 601 161 161 CYS CA C 55.368 0.01 1 602 161 161 CYS CB C 31.404 0.03 1 603 161 161 CYS N N 116.988 0.01 1 604 162 162 GLY H H 6.749 0.00 1 605 162 162 GLY CA C 45.382 0.02 1 606 162 162 GLY N N 105.002 0.02 1 607 163 163 GLN H H 9.001 0.00 1 608 163 163 GLN CA C 54.995 0.02 1 609 163 163 GLN CB C 30.775 0.04 1 610 163 163 GLN N N 121.792 0.01 1 611 164 164 LEU H H 8.545 0.00 1 612 164 164 LEU CA C 54.910 0.03 1 613 164 164 LEU CB C 43.429 0.03 1 614 164 164 LEU N N 126.912 0.01 1 615 165 165 GLU H H 8.064 0.00 1 616 165 165 GLU CA C 58.117 0.00 1 617 165 165 GLU CB C 31.759 0.00 1 618 165 165 GLU N N 126.926 0.01 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details ; 1HN and 15N cross peak assignments at 10 degrees Celsius were obtained by recording HSQC spectra between 25 and 10 degrees Celsius with an interval of 5 degrees. TROSY offset: amide protons and nitrogens. ; loop_ _Software_label $NMRFAM-SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_2 _Mol_system_component_name 'cyclophilin A S99T/C115S/I97V' _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 2 2 VAL H H 8.507 0.00 1 2 2 2 VAL N N 124.193 0.00 1 3 3 3 ASN H H 8.735 0.00 1 4 3 3 ASN N N 128.004 0.00 1 5 5 5 THR H H 8.760 0.00 1 6 5 5 THR N N 116.010 0.00 1 7 6 6 VAL H H 8.681 0.00 1 8 6 6 VAL N N 120.723 0.00 1 9 7 7 PHE H H 8.896 0.00 1 10 7 7 PHE N N 119.839 0.00 1 11 8 8 PHE H H 9.511 0.00 1 12 8 8 PHE N N 117.731 0.00 1 13 9 9 ASP H H 9.247 0.00 1 14 9 9 ASP N N 125.195 0.00 1 15 10 10 ILE H H 9.002 0.00 1 16 10 10 ILE N N 125.248 0.00 1 17 11 11 ALA H H 9.570 0.00 1 18 11 11 ALA N N 133.519 0.00 1 19 12 12 VAL H H 8.863 0.00 1 20 12 12 VAL N N 119.287 0.00 1 21 13 13 ASP H H 9.823 0.00 1 22 13 13 ASP N N 132.023 0.00 1 23 14 14 GLY H H 8.510 0.00 1 24 14 14 GLY N N 102.444 0.00 1 25 15 15 GLU H H 7.971 0.00 1 26 15 15 GLU N N 124.199 0.00 1 27 17 17 LEU H H 9.131 0.00 1 28 17 17 LEU N N 127.056 0.00 1 29 18 18 GLY H H 7.159 0.00 1 30 18 18 GLY N N 103.455 0.00 1 31 19 19 ARG H H 8.355 0.00 1 32 19 19 ARG N N 122.034 0.00 1 33 20 20 VAL H H 9.326 0.00 1 34 20 20 VAL N N 128.020 0.00 1 35 21 21 SER H H 8.713 0.00 1 36 21 21 SER N N 121.317 0.00 1 37 22 22 PHE H H 9.470 0.00 1 38 22 22 PHE N N 119.941 0.00 1 39 23 23 GLU H H 8.586 0.00 1 40 23 23 GLU N N 123.811 0.00 1 41 24 24 LEU H H 8.180 0.00 1 42 24 24 LEU N N 123.633 0.00 1 43 25 25 PHE H H 8.772 0.00 1 44 25 25 PHE N N 125.400 0.00 1 45 26 26 ALA H H 8.346 0.00 1 46 26 26 ALA N N 130.355 0.00 1 47 27 27 ASP H H 8.928 0.00 1 48 27 27 ASP N N 115.150 0.00 1 49 28 28 LYS H H 7.483 0.00 1 50 28 28 LYS N N 119.014 0.00 1 51 29 29 VAL H H 8.383 0.00 1 52 29 29 VAL N N 116.285 0.00 1 53 31 31 LYS H H 10.635 0.00 1 54 31 31 LYS N N 124.831 0.00 1 55 32 32 THR H H 10.235 0.00 1 56 32 32 THR N N 125.028 0.00 1 57 33 33 ALA H H 9.201 0.00 1 58 33 33 ALA N N 126.538 0.00 1 59 34 34 GLU H H 7.958 0.00 1 60 34 34 GLU N N 117.908 0.00 1 61 35 35 ASN H H 7.016 0.00 1 62 35 35 ASN N N 116.423 0.00 1 63 36 36 PHE H H 6.893 0.00 1 64 36 36 PHE N N 118.695 0.00 1 65 37 37 ARG H H 8.864 0.00 1 66 37 37 ARG N N 122.074 0.00 1 67 38 38 ALA H H 8.599 0.00 1 68 38 38 ALA N N 119.886 0.00 1 69 39 39 LEU H H 8.097 0.00 1 70 39 39 LEU N N 121.748 0.00 1 71 40 40 SER H H 7.819 0.00 1 72 40 40 SER N N 120.246 0.00 1 73 41 41 THR H H 7.885 0.00 1 74 41 41 THR N N 109.252 0.00 1 75 42 42 GLY H H 7.502 0.00 1 76 42 42 GLY N N 109.195 0.00 1 77 43 43 GLU H H 7.955 0.00 1 78 43 43 GLU N N 119.544 0.00 1 79 44 44 LYS H H 9.084 0.00 1 80 44 44 LYS N N 119.480 0.00 1 81 45 45 GLY H H 7.880 0.00 1 82 45 45 GLY N N 106.495 0.00 1 83 46 46 PHE H H 6.330 0.00 1 84 46 46 PHE N N 114.613 0.00 1 85 47 47 GLY H H 7.768 0.00 1 86 47 47 GLY N N 105.669 0.00 1 87 48 48 TYR H H 6.817 0.00 1 88 48 48 TYR N N 114.725 0.00 1 89 49 49 LYS H H 8.453 0.00 1 90 49 49 LYS N N 126.127 0.00 1 91 50 50 GLY H H 9.406 0.00 1 92 50 50 GLY N N 118.907 0.00 1 93 51 51 SER H H 8.275 0.00 1 94 51 51 SER N N 117.396 0.00 1 95 52 52 CYS H H 10.017 0.00 1 96 52 52 CYS N N 116.065 0.00 1 97 53 53 PHE H H 8.675 0.00 1 98 53 53 PHE N N 124.501 0.00 1 99 54 54 HIS H H 7.408 0.00 1 100 54 54 HIS N N 120.957 0.00 1 101 55 55 ARG H H 6.921 0.00 1 102 55 55 ARG N N 123.653 0.00 1 103 56 56 ILE H H 9.085 0.00 1 104 56 56 ILE N N 126.731 0.00 1 105 57 57 ILE H H 8.556 0.00 1 106 57 57 ILE N N 128.699 0.00 1 107 59 59 GLY H H 9.620 0.00 1 108 59 59 GLY N N 114.954 0.00 1 109 60 60 PHE H H 8.126 0.00 1 110 60 60 PHE N N 120.235 0.00 1 111 61 61 MET H H 7.971 0.00 1 112 61 61 MET N N 112.584 0.00 1 113 62 62 CYS H H 8.293 0.00 1 114 62 62 CYS N N 115.105 0.00 1 115 63 63 GLN H H 9.410 0.00 1 116 63 63 GLN N N 127.033 0.00 1 117 64 64 GLY H H 7.092 0.00 1 118 64 64 GLY N N 111.418 0.00 1 119 65 65 GLY H H 9.543 0.00 1 120 65 65 GLY N N 106.338 0.00 1 121 66 66 ASP H H 9.906 0.00 1 122 66 66 ASP N N 125.103 0.00 1 123 67 67 PHE H H 6.615 0.00 1 124 67 67 PHE N N 116.766 0.00 1 125 68 68 THR H H 7.177 0.00 1 126 68 68 THR N N 109.652 0.00 1 127 69 69 ARG H H 8.590 0.00 1 128 69 69 ARG N N 122.912 0.00 1 129 70 70 HIS H H 6.477 0.00 1 130 70 70 HIS N N 111.929 0.00 1 131 71 71 ASN H H 7.378 0.00 1 132 71 71 ASN N N 113.218 0.00 1 133 72 72 GLY H H 9.640 0.00 1 134 72 72 GLY N N 111.751 0.00 1 135 73 73 THR H H 7.877 0.00 1 136 73 73 THR N N 113.184 0.00 1 137 74 74 GLY H H 8.664 0.00 1 138 74 74 GLY N N 114.981 0.00 1 139 75 75 GLY H H 8.096 0.00 1 140 75 75 GLY N N 109.965 0.00 1 141 76 76 LYS H H 6.917 0.00 1 142 76 76 LYS N N 116.266 0.00 1 143 77 77 SER H H 7.666 0.00 1 144 77 77 SER N N 115.120 0.00 1 145 78 78 ILE H H 8.513 0.00 1 146 78 78 ILE N N 112.061 0.00 1 147 79 79 TYR H H 8.005 0.00 1 148 79 79 TYR N N 121.856 0.00 1 149 80 80 GLY H H 7.000 0.00 1 150 80 80 GLY N N 107.453 0.00 1 151 81 81 GLU H H 8.969 0.00 1 152 81 81 GLU N N 124.545 0.00 1 153 82 82 LYS H H 7.834 0.00 1 154 82 82 LYS N N 113.226 0.00 1 155 83 83 PHE H H 9.101 0.00 1 156 83 83 PHE N N 117.320 0.00 1 157 84 84 GLU H H 9.193 0.00 1 158 84 84 GLU N N 120.437 0.00 1 159 85 85 ASP H H 8.571 0.00 1 160 85 85 ASP N N 119.622 0.00 1 161 86 86 GLU H H 9.450 0.00 1 162 86 86 GLU N N 132.887 0.00 1 163 87 87 ASN H H 6.964 0.00 1 164 87 87 ASN N N 107.800 0.00 1 165 88 88 PHE H H 8.311 0.00 1 166 88 88 PHE N N 113.722 0.00 1 167 89 89 ILE H H 8.221 0.00 1 168 89 89 ILE N N 120.645 0.00 1 169 90 90 LEU H H 7.623 0.00 1 170 90 90 LEU N N 118.491 0.00 1 171 91 91 LYS H H 8.295 0.00 1 172 91 91 LYS N N 119.672 0.00 1 173 92 92 HIS H H 10.304 0.00 1 174 92 92 HIS N N 122.832 0.00 1 175 93 93 THR H H 7.015 0.00 1 176 93 93 THR N N 111.159 0.00 1 177 94 94 GLY H H 7.267 0.00 1 178 94 94 GLY N N 108.203 0.00 1 179 96 96 GLY H H 8.774 0.00 1 180 96 96 GLY N N 112.076 0.00 1 181 97 97 VAL H H 7.885 0.00 1 182 97 97 VAL N N 121.582 0.00 1 183 98 98 LEU H H 7.435 0.00 1 184 98 98 LEU N N 128.514 0.00 1 185 99 99 THR H H 8.409 0.00 1 186 99 99 THR N N 120.903 0.00 1 187 100 100 MET H H 8.500 0.00 1 188 100 100 MET N N 126.803 0.00 1 189 101 101 ALA H H 8.026 0.00 1 190 101 101 ALA N N 125.761 0.00 1 191 102 102 ASN H H 7.726 0.00 1 192 102 102 ASN N N 113.927 0.00 1 193 103 103 ALA H H 8.761 0.00 1 194 103 103 ALA N N 124.643 0.00 1 195 104 104 GLY H H 7.999 0.00 1 196 104 104 GLY N N 110.001 0.00 1 197 106 106 ASN H H 8.761 0.00 1 198 106 106 ASN N N 119.891 0.00 1 199 107 107 THR H H 10.128 0.00 1 200 107 107 THR N N 111.412 0.00 1 201 108 108 ASN H H 7.275 0.00 1 202 108 108 ASN N N 121.556 0.00 1 203 109 109 GLY H H 9.053 0.00 1 204 109 109 GLY N N 111.900 0.00 1 205 110 110 SER H H 8.744 0.00 1 206 110 110 SER N N 118.026 0.00 1 207 111 111 GLN H H 8.329 0.00 1 208 111 111 GLN N N 125.328 0.00 1 209 112 112 PHE H H 7.964 0.00 1 210 112 112 PHE N N 118.095 0.00 1 211 113 113 PHE H H 9.643 0.00 1 212 113 113 PHE N N 117.087 0.00 1 213 114 114 ILE H H 9.041 0.00 1 214 114 114 ILE N N 119.569 0.00 1 215 115 115 SER H H 9.680 0.00 1 216 115 115 SER N N 124.134 0.00 1 217 116 116 THR H H 8.628 0.00 1 218 116 116 THR N N 113.311 0.00 1 219 117 117 ALA H H 7.691 0.00 1 220 117 117 ALA N N 123.581 0.00 1 221 118 118 LYS H H 8.800 0.00 1 222 118 118 LYS N N 121.331 0.00 1 223 119 119 THR H H 7.146 0.00 1 224 119 119 THR N N 119.285 0.00 1 225 120 120 GLU H H 9.343 0.00 1 226 120 120 GLU N N 126.184 0.00 1 227 121 121 TRP H H 7.163 0.00 1 228 121 121 TRP HE1 H 9.574 0.00 1 229 121 121 TRP N N 119.117 0.00 1 230 121 121 TRP NE1 N 131.245 0.00 1 231 122 122 LEU H H 6.892 0.00 1 232 122 122 LEU N N 120.401 0.00 1 233 123 123 ASP H H 7.624 0.00 1 234 123 123 ASP N N 122.880 0.00 1 235 124 124 GLY H H 9.510 0.00 1 236 124 124 GLY N N 112.074 0.00 1 237 125 125 LYS H H 7.648 0.00 1 238 125 125 LYS N N 116.040 0.00 1 239 126 126 HIS H H 7.651 0.00 1 240 126 126 HIS N N 121.258 0.00 1 241 127 127 VAL H H 8.166 0.00 1 242 127 127 VAL N N 125.473 0.00 1 243 128 128 VAL H H 9.403 0.00 1 244 128 128 VAL N N 134.035 0.00 1 245 129 129 PHE H H 8.124 0.00 1 246 129 129 PHE N N 118.711 0.00 1 247 130 130 GLY H H 7.265 0.00 1 248 130 130 GLY N N 111.368 0.00 1 249 131 131 LYS H H 8.381 0.00 1 250 131 131 LYS N N 117.202 0.00 1 251 132 132 VAL H H 9.152 0.00 1 252 132 132 VAL N N 123.752 0.00 1 253 133 133 LYS H H 9.446 0.00 1 254 133 133 LYS N N 133.072 0.00 1 255 134 134 GLU H H 7.502 0.00 1 256 134 134 GLU N N 119.346 0.00 1 257 135 135 GLY H H 8.675 0.00 1 258 135 135 GLY N N 108.969 0.00 1 259 136 136 MET H H 8.846 0.00 1 260 136 136 MET N N 123.678 0.00 1 261 137 137 ASN H H 8.861 0.00 1 262 137 137 ASN N N 115.447 0.00 1 263 138 138 ILE H H 7.581 0.00 1 264 138 138 ILE N N 125.301 0.00 1 265 139 139 VAL H H 7.185 0.00 1 266 139 139 VAL N N 123.124 0.00 1 267 140 140 GLU H H 8.278 0.00 1 268 140 140 GLU N N 118.253 0.00 1 269 141 141 ALA H H 7.449 0.00 1 270 141 141 ALA N N 122.166 0.00 1 271 142 142 MET H H 8.247 0.00 1 272 142 142 MET N N 118.929 0.00 1 273 143 143 GLU H H 7.815 0.00 1 274 143 143 GLU N N 117.751 0.00 1 275 144 144 ARG H H 6.908 0.00 1 276 144 144 ARG N N 115.044 0.00 1 277 145 145 PHE H H 7.615 0.00 1 278 145 145 PHE N N 116.387 0.00 1 279 146 146 GLY H H 7.467 0.00 1 280 146 146 GLY N N 105.548 0.00 1 281 147 147 SER H H 8.102 0.00 1 282 147 147 SER N N 110.914 0.00 1 283 148 148 ARG H H 8.833 0.00 1 284 148 148 ARG N N 121.155 0.00 1 285 149 149 ASN H H 7.874 0.00 1 286 149 149 ASN N N 112.753 0.00 1 287 150 150 GLY H H 7.986 0.00 1 288 150 150 GLY N N 111.437 0.00 1 289 151 151 LYS H H 7.519 0.00 1 290 151 151 LYS N N 120.910 0.00 1 291 152 152 THR H H 8.866 0.00 1 292 152 152 THR N N 118.093 0.00 1 293 153 153 SER H H 9.399 0.00 1 294 153 153 SER N N 117.963 0.00 1 295 154 154 LYS H H 7.466 0.00 1 296 154 154 LYS N N 120.198 0.00 1 297 155 155 LYS H H 8.729 0.00 1 298 155 155 LYS N N 122.570 0.00 1 299 156 156 ILE H H 9.587 0.00 1 300 156 156 ILE N N 135.623 0.00 1 301 157 157 THR H H 9.197 0.00 1 302 157 157 THR N N 117.650 0.00 1 303 158 158 ILE H H 8.525 0.00 1 304 158 158 ILE N N 122.224 0.00 1 305 159 159 ALA H H 8.811 0.00 1 306 159 159 ALA N N 133.187 0.00 1 307 160 160 ASP H H 7.984 0.00 1 308 160 160 ASP N N 112.454 0.00 1 309 161 161 CYS H H 8.507 0.00 1 310 161 161 CYS N N 117.080 0.00 1 311 162 162 GLY H H 6.744 0.00 1 312 162 162 GLY N N 105.249 0.00 1 313 163 163 GLN H H 9.071 0.00 1 314 163 163 GLN N N 121.930 0.00 1 315 164 164 LEU H H 8.544 0.00 1 316 164 164 LEU N N 127.034 0.00 1 317 165 165 GLU H H 8.137 0.00 1 318 165 165 GLU N N 127.150 0.00 1 stop_ save_