data_27544 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Pongo pygmaeus Eosinophil Cationic Protein backbone assignment ; _BMRB_accession_number 27544 _BMRB_flat_file_name bmr27544.str _Entry_type original _Submission_date 2018-07-13 _Accession_date 2018-07-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone atom chemical shifts of the Eosinophil cationic protein from Pongo pygmaeus' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bernard David N. . 2 Doucet Nicolas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 122 "13C chemical shifts" 259 "15N chemical shifts" 122 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-07-19 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27542 'Macaca fascicularis ECP' 27545 'Pongo abelii RNase 3' 27546 'Aotus trivirgatus EDN' stop_ _Original_release_date 2018-07-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Pongo pygmaeus Eosinophil Cationic Protein backbone assignment ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bernard David N. . 2 Narayanan Chitra . . 3 Bafna Khushboo . . 4 Bhojane Purva P. . 5 Letourneau Myriam . . 6 Howell Elizabeth E. . 7 Agarwal Pratul K. . 8 Doucet Nicolas . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Pongo pygmaeus ECP' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Pongo pygmaeus ECP' $PpECP stop_ _System_molecular_weight 15503 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PpECP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PpECP _Molecular_mass 15503 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function ribonuclease stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 133 _Mol_residue_sequence ; KPRQFTRAQWFAIQHVSLNP PQCTTAMRVINNYQRRCKDQ NTFLRTTFANVVNVCGNPNI TCPRNRTLHNCHRSRFQVPL LHCNLTNPGAQNISNCKYAD RTERRFYVVACDNRDPRDSP RYPVVPVHLDTTI ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 PRO 3 ARG 4 GLN 5 PHE 6 THR 7 ARG 8 ALA 9 GLN 10 TRP 11 PHE 12 ALA 13 ILE 14 GLN 15 HIS 16 VAL 17 SER 18 LEU 19 ASN 20 PRO 21 PRO 22 GLN 23 CYS 24 THR 25 THR 26 ALA 27 MET 28 ARG 29 VAL 30 ILE 31 ASN 32 ASN 33 TYR 34 GLN 35 ARG 36 ARG 37 CYS 38 LYS 39 ASP 40 GLN 41 ASN 42 THR 43 PHE 44 LEU 45 ARG 46 THR 47 THR 48 PHE 49 ALA 50 ASN 51 VAL 52 VAL 53 ASN 54 VAL 55 CYS 56 GLY 57 ASN 58 PRO 59 ASN 60 ILE 61 THR 62 CYS 63 PRO 64 ARG 65 ASN 66 ARG 67 THR 68 LEU 69 HIS 70 ASN 71 CYS 72 HIS 73 ARG 74 SER 75 ARG 76 PHE 77 GLN 78 VAL 79 PRO 80 LEU 81 LEU 82 HIS 83 CYS 84 ASN 85 LEU 86 THR 87 ASN 88 PRO 89 GLY 90 ALA 91 GLN 92 ASN 93 ILE 94 SER 95 ASN 96 CYS 97 LYS 98 TYR 99 ALA 100 ASP 101 ARG 102 THR 103 GLU 104 ARG 105 ARG 106 PHE 107 TYR 108 VAL 109 VAL 110 ALA 111 CYS 112 ASP 113 ASN 114 ARG 115 ASP 116 PRO 117 ARG 118 ASP 119 SER 120 PRO 121 ARG 122 TYR 123 PRO 124 VAL 125 VAL 126 PRO 127 VAL 128 HIS 129 LEU 130 ASP 131 THR 132 THR 133 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP P47781 ECP_PONPY . . . . . EMBL AAC50147.1 . . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $PpECP 'Bornean orangutan' 9600 Eukaryota Metazoa Pongo pygmaeus RNASE3 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 $PpECP 'recombinant technology' . Escherichia coli BL21(DE3) 'pJexpress 414' 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $PpECP 300 uM 100 500 '[U-99% 13C; U-99% 15N]' 'sodium acetate' 15 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr _Saveframe_category software _Name CcpNmr _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details 'Magnet belongs to QANUC NMR facility' 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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.015 . M pH 5.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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 . loop_ _Software_label $CcpNmr 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 'Pongo pygmaeus ECP' _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 PRO CA C 62.9214 0.0234 1 2 2 2 PRO CB C 31.9313 0.0067 1 3 3 3 ARG H H 8.5660 0.0035 1 4 3 3 ARG CA C 58.1422 0.0229 1 5 3 3 ARG CB C 30.1914 0.0146 1 6 3 3 ARG N N 123.4924 0.0179 1 7 4 4 GLN H H 8.9680 0.0033 1 8 4 4 GLN CA C 56.5503 0.0501 1 9 4 4 GLN CB C 27.9085 0.0372 1 10 4 4 GLN N N 117.4123 0.0371 1 11 5 5 PHE H H 7.3250 0.0035 1 12 5 5 PHE CA C 55.4657 0.0386 1 13 5 5 PHE CB C 42.3272 0.0330 1 14 5 5 PHE N N 119.3454 0.0285 1 15 6 6 THR H H 8.8536 0.0044 1 16 6 6 THR CA C 60.8326 0.0016 1 17 6 6 THR CB C 69.2252 0.0648 1 18 6 6 THR N N 112.9937 0.0280 1 19 7 7 ARG H H 8.9711 0.0037 1 20 7 7 ARG CA C 61.4276 0.0872 1 21 7 7 ARG CB C 30.7641 0.0190 1 22 7 7 ARG N N 120.6505 0.0265 1 23 8 8 ALA H H 10.3619 0.0037 1 24 8 8 ALA CA C 55.3040 0.0105 1 25 8 8 ALA CB C 18.9114 0.0905 1 26 8 8 ALA N N 126.0546 0.0367 1 27 9 9 GLN H H 8.3630 0.0049 1 28 9 9 GLN CA C 58.4665 0.0190 1 29 9 9 GLN CB C 28.5720 0.0319 1 30 9 9 GLN N N 118.7551 0.0301 1 31 10 10 TRP H H 8.7685 0.0038 1 32 10 10 TRP HE1 H 10.1288 . 1 33 10 10 TRP CA C 57.8562 0.1177 1 34 10 10 TRP CB C 31.4069 0.0783 1 35 10 10 TRP N N 120.5435 0.0372 1 36 10 10 TRP NE1 N 130.1350 . 1 37 11 11 PHE H H 8.7612 0.0033 1 38 11 11 PHE CA C 61.8900 0.0183 1 39 11 11 PHE CB C 38.9047 0.0279 1 40 11 11 PHE N N 121.8096 0.0819 1 41 12 12 ALA H H 8.3149 0.0039 1 42 12 12 ALA CA C 55.4473 0.0025 1 43 12 12 ALA CB C 17.8188 0.0537 1 44 12 12 ALA N N 122.2731 0.0804 1 45 13 13 ILE H H 7.6987 0.0039 1 46 13 13 ILE CA C 64.6081 0.0249 1 47 13 13 ILE CB C 38.4768 0.0535 1 48 13 13 ILE N N 117.7284 0.0353 1 49 14 14 GLN H H 7.2115 0.0046 1 50 14 14 GLN CA C 58.0446 0.0204 1 51 14 14 GLN CB C 30.9454 0.0575 1 52 14 14 GLN N N 112.5633 0.0497 1 53 15 15 HIS H H 7.7258 0.0046 1 54 15 15 HIS CA C 54.7937 0.0789 1 55 15 15 HIS CB C 30.7452 0.0198 1 56 15 15 HIS N N 105.7482 0.0313 1 57 16 16 VAL H H 8.2756 0.0047 1 58 16 16 VAL CA C 62.2275 0.1091 1 59 16 16 VAL CB C 32.4969 0.0210 1 60 16 16 VAL N N 121.4905 0.1033 1 61 17 17 SER H H 8.0304 0.0062 1 62 17 17 SER CA C 57.5946 0.0561 1 63 17 17 SER CB C 64.2092 0.0559 1 64 17 17 SER N N 120.9068 0.0906 1 65 18 18 LEU H H 8.4517 0.0033 1 66 18 18 LEU CA C 58.3781 0.0964 1 67 18 18 LEU CB C 43.1525 0.0188 1 68 18 18 LEU N N 128.2079 0.0229 1 69 19 19 ASN H H 8.3503 0.0025 1 70 19 19 ASN CA C 51.0028 . 1 71 19 19 ASN CB C 39.7482 . 1 72 19 19 ASN N N 114.9797 0.0518 1 73 21 21 PRO CA C 61.6331 0.0540 1 74 21 21 PRO CB C 31.8980 0.0042 1 75 22 22 GLN H H 7.8025 0.0012 1 76 22 22 GLN CA C 56.5011 0.0198 1 77 22 22 GLN CB C 29.0232 0.0360 1 78 22 22 GLN N N 112.6825 0.0624 1 79 23 23 CYS H H 10.9125 0.0035 1 80 23 23 CYS CA C 62.6209 0.0579 1 81 23 23 CYS CB C 42.0871 0.0700 1 82 23 23 CYS N N 123.8317 0.0264 1 83 24 24 THR H H 9.9064 0.0049 1 84 24 24 THR CA C 68.1082 0.1839 1 85 24 24 THR CB C 69.0054 0.0389 1 86 24 24 THR N N 117.5447 0.0484 1 87 25 25 THR H H 7.3174 0.0041 1 88 25 25 THR CA C 65.8169 0.0507 1 89 25 25 THR CB C 68.8928 0.0306 1 90 25 25 THR N N 115.9096 0.0374 1 91 26 26 ALA H H 8.8566 0.0042 1 92 26 26 ALA CA C 54.8448 0.0511 1 93 26 26 ALA CB C 18.8958 0.0505 1 94 26 26 ALA N N 125.9238 0.0511 1 95 27 27 MET H H 8.3992 0.0034 1 96 27 27 MET CA C 53.7788 0.0222 1 97 27 27 MET CB C 30.0033 0.0891 1 98 27 27 MET N N 110.1415 0.0269 1 99 28 28 ARG H H 7.3095 0.0037 1 100 28 28 ARG CA C 59.8569 0.0578 1 101 28 28 ARG CB C 29.7864 0.0262 1 102 28 28 ARG N N 118.9394 0.0309 1 103 29 29 VAL H H 7.3804 0.0039 1 104 29 29 VAL CA C 65.6224 0.0453 1 105 29 29 VAL CB C 32.0427 0.0534 1 106 29 29 VAL N N 115.8129 0.0275 1 107 30 30 ILE H H 6.6952 0.0034 1 108 30 30 ILE CA C 65.2366 0.0111 1 109 30 30 ILE CB C 40.1049 0.0118 1 110 30 30 ILE N N 119.1942 0.0339 1 111 31 31 ASN H H 8.5206 0.0035 1 112 31 31 ASN CA C 54.9006 0.0399 1 113 31 31 ASN CB C 37.8982 0.0070 1 114 31 31 ASN N N 118.5733 0.0399 1 115 32 32 ASN H H 8.4266 0.0052 1 116 32 32 ASN CA C 55.9016 0.0209 1 117 32 32 ASN CB C 38.3788 0.0173 1 118 32 32 ASN N N 118.2724 0.0322 1 119 33 33 TYR H H 7.6998 0.0045 1 120 33 33 TYR CA C 60.6534 0.0474 1 121 33 33 TYR CB C 39.1869 0.0587 1 122 33 33 TYR N N 116.9280 0.0477 1 123 34 34 GLN H H 8.0534 0.0033 1 124 34 34 GLN CA C 55.9001 0.0228 1 125 34 34 GLN CB C 30.1933 0.0066 1 126 34 34 GLN N N 114.5938 0.0306 1 127 35 35 ARG H H 8.3291 0.0043 1 128 35 35 ARG CA C 57.3032 0.0620 1 129 35 35 ARG CB C 27.4223 0.0326 1 130 35 35 ARG N N 115.9334 0.0395 1 131 36 36 ARG H H 7.8343 0.0043 1 132 36 36 ARG CA C 55.1409 0.0085 1 133 36 36 ARG CB C 32.6811 0.0647 1 134 36 36 ARG N N 115.7761 0.0498 1 135 37 37 CYS H H 9.2025 0.0040 1 136 37 37 CYS CA C 54.5344 0.0680 1 137 37 37 CYS CB C 40.7642 0.0660 1 138 37 37 CYS N N 119.7150 0.0315 1 139 38 38 LYS H H 8.6778 0.0033 1 140 38 38 LYS CA C 57.1631 0.0601 1 141 38 38 LYS CB C 33.1100 0.0565 1 142 38 38 LYS N N 126.0238 0.0379 1 143 39 39 ASP H H 9.0959 0.0042 1 144 39 39 ASP CA C 57.5846 0.0540 1 145 39 39 ASP CB C 40.6546 0.0183 1 146 39 39 ASP N N 127.4545 0.0467 1 147 40 40 GLN H H 7.8852 0.0034 1 148 40 40 GLN CA C 54.2895 0.0007 1 149 40 40 GLN CB C 31.9126 0.0235 1 150 40 40 GLN N N 115.6445 0.0245 1 151 41 41 ASN H H 8.4937 0.0012 1 152 41 41 ASN CA C 54.4196 0.0795 1 153 41 41 ASN CB C 44.5311 0.0638 1 154 41 41 ASN N N 116.6166 0.0203 1 155 42 42 THR H H 7.6747 0.0039 1 156 42 42 THR CA C 62.1861 0.0391 1 157 42 42 THR CB C 71.1358 0.0127 1 158 42 42 THR N N 121.9925 0.0367 1 159 43 43 PHE H H 9.7970 0.0035 1 160 43 43 PHE CA C 57.2159 0.0464 1 161 43 43 PHE CB C 40.7560 0.0465 1 162 43 43 PHE N N 125.2697 0.0309 1 163 44 44 LEU H H 9.3158 0.0048 1 164 44 44 LEU CA C 54.1326 0.0157 1 165 44 44 LEU CB C 42.7989 0.0170 1 166 44 44 LEU N N 123.2755 0.0432 1 167 45 45 ARG H H 8.4648 0.0038 1 168 45 45 ARG CA C 54.3225 0.0552 1 169 45 45 ARG CB C 26.8384 0.0540 1 170 45 45 ARG N N 125.9428 0.0189 1 171 46 46 THR H H 7.4995 0.0039 1 172 46 46 THR CA C 59.0661 0.0124 1 173 46 46 THR CB C 68.9565 0.0028 1 174 46 46 THR N N 117.8560 0.0344 1 175 47 47 THR H H 8.0046 0.0038 1 176 47 47 THR CA C 59.1861 0.0118 1 177 47 47 THR CB C 71.2363 0.0365 1 178 47 47 THR N N 108.4623 0.0212 1 179 48 48 PHE H H 9.4663 0.0028 1 180 48 48 PHE CA C 62.9297 0.0186 1 181 48 48 PHE CB C 39.1408 0.0260 1 182 48 48 PHE N N 123.8621 0.0376 1 183 49 49 ALA H H 8.7242 0.0035 1 184 49 49 ALA CA C 55.2466 0.0349 1 185 49 49 ALA CB C 18.3438 0.0749 1 186 49 49 ALA N N 118.6859 0.0426 1 187 50 50 ASN H H 7.6305 0.0037 1 188 50 50 ASN CA C 56.0647 0.0774 1 189 50 50 ASN CB C 38.2413 0.0325 1 190 50 50 ASN N N 116.6535 0.0442 1 191 51 51 VAL H H 7.5836 0.0038 1 192 51 51 VAL CA C 65.2209 0.0110 1 193 51 51 VAL CB C 30.9528 0.0518 1 194 51 51 VAL N N 121.5940 0.0242 1 195 52 52 VAL H H 7.9820 0.0040 1 196 52 52 VAL CA C 67.0526 0.0710 1 197 52 52 VAL CB C 30.6999 0.0692 1 198 52 52 VAL N N 119.1198 0.0445 1 199 53 53 ASN H H 7.4341 0.0037 1 200 53 53 ASN CA C 56.4091 0.0192 1 201 53 53 ASN CB C 38.0898 0.0480 1 202 53 53 ASN N N 117.4729 0.0286 1 203 54 54 VAL H H 7.5838 0.0036 1 204 54 54 VAL CA C 65.8466 0.0585 1 205 54 54 VAL CB C 30.3933 0.0502 1 206 54 54 VAL N N 123.3725 0.0304 1 207 55 55 CYS H H 7.4511 0.0041 1 208 55 55 CYS CA C 55.3956 0.0211 1 209 55 55 CYS CB C 38.4704 0.0220 1 210 55 55 CYS N N 115.8276 0.0806 1 211 56 56 GLY H H 7.3839 0.0035 1 212 56 56 GLY CA C 44.9233 0.0248 1 213 56 56 GLY N N 104.2882 0.0032 1 214 57 57 ASN H H 7.7937 0.0035 1 215 57 57 ASN CA C 52.0366 . 1 216 57 57 ASN CB C 35.4681 . 1 217 57 57 ASN N N 121.9489 0.0536 1 218 58 58 PRO CA C 64.7315 0.0177 1 219 58 58 PRO CB C 32.2094 . 1 220 59 59 ASN H H 8.4587 0.0031 1 221 59 59 ASN CB C 38.5012 0.0106 1 222 59 59 ASN N N 120.8713 0.1310 1 223 60 60 ILE H H 8.4539 0.0050 1 224 60 60 ILE CA C 59.0003 0.0959 1 225 60 60 ILE CB C 43.2581 0.0240 1 226 60 60 ILE N N 117.1474 0.0992 1 227 61 61 THR H H 8.2069 0.0039 1 228 61 61 THR CA C 63.4483 0.0079 1 229 61 61 THR CB C 69.5102 0.0254 1 230 61 61 THR N N 117.5033 0.0458 1 231 62 62 CYS H H 8.3025 0.0044 1 232 62 62 CYS CA C 52.6822 . 1 233 62 62 CYS CB C 40.7048 . 1 234 62 62 CYS N N 128.2249 0.0476 1 235 63 63 PRO CA C 65.3105 . 1 236 63 63 PRO CB C 32.7892 . 1 237 64 64 ARG H H 10.2919 0.0087 1 238 64 64 ARG CA C 55.7281 0.0396 1 239 64 64 ARG CB C 29.0045 0.1129 1 240 64 64 ARG N N 115.6648 0.0182 1 241 65 65 ASN H H 7.5458 0.0057 1 242 65 65 ASN CA C 53.0043 0.0725 1 243 65 65 ASN CB C 38.4043 0.0259 1 244 65 65 ASN N N 118.3417 0.0335 1 245 66 66 ARG H H 8.4852 0.0050 1 246 66 66 ARG CA C 58.2988 0.1241 1 247 66 66 ARG CB C 29.3578 0.0515 1 248 66 66 ARG N N 120.0191 0.0675 1 249 67 67 THR H H 7.6317 0.0039 1 250 67 67 THR CA C 62.6617 0.0843 1 251 67 67 THR CB C 69.0511 0.0331 1 252 67 67 THR N N 108.8285 0.0733 1 253 68 68 LEU H H 8.0657 0.0049 1 254 68 68 LEU CA C 53.9392 0.0579 1 255 68 68 LEU CB C 43.8734 0.0862 1 256 68 68 LEU N N 122.8429 0.0310 1 257 69 69 HIS H H 8.8475 0.0064 1 258 69 69 HIS CA C 54.0925 0.0004 1 259 69 69 HIS CB C 28.7086 0.0828 1 260 69 69 HIS N N 118.9872 0.1016 1 261 70 70 ASN H H 8.4135 0.0065 1 262 70 70 ASN CA C 51.9416 0.0461 1 263 70 70 ASN CB C 37.0526 0.0026 1 264 70 70 ASN N N 117.9411 0.0857 1 265 71 71 CYS H H 7.3169 0.0054 1 266 71 71 CYS CA C 60.2944 0.0038 1 267 71 71 CYS CB C 46.9195 0.0348 1 268 71 71 CYS N N 115.0262 0.0437 1 269 72 72 HIS H H 8.3990 0.0046 1 270 72 72 HIS CA C 54.9251 0.0884 1 271 72 72 HIS CB C 33.5633 0.0223 1 272 72 72 HIS N N 115.5876 0.0197 1 273 73 73 ARG H H 9.7853 0.0040 1 274 73 73 ARG CA C 53.8433 0.0535 1 275 73 73 ARG CB C 32.7191 0.0575 1 276 73 73 ARG N N 126.6463 0.0248 1 277 74 74 SER H H 9.0831 0.0025 1 278 74 74 SER CA C 59.3161 0.0672 1 279 74 74 SER CB C 63.2955 0.0587 1 280 74 74 SER N N 125.3120 0.0308 1 281 75 75 ARG H H 9.0830 0.0038 1 282 75 75 ARG CA C 58.0179 0.0357 1 283 75 75 ARG CB C 30.6785 0.0371 1 284 75 75 ARG N N 122.4054 0.0496 1 285 76 76 PHE H H 7.7778 0.0043 1 286 76 76 PHE CA C 55.2473 0.0261 1 287 76 76 PHE CB C 42.0604 0.0730 1 288 76 76 PHE N N 113.8751 0.0463 1 289 77 77 GLN H H 8.7081 0.0037 1 290 77 77 GLN CA C 55.2713 0.0239 1 291 77 77 GLN CB C 29.8247 0.0615 1 292 77 77 GLN N N 121.2798 0.0555 1 293 78 78 VAL H H 8.5624 0.0034 1 294 78 78 VAL CA C 57.6415 . 1 295 78 78 VAL CB C 34.0224 . 1 296 78 78 VAL N N 117.2321 0.0467 1 297 79 79 PRO CA C 62.1113 0.0803 1 298 79 79 PRO CB C 31.4292 0.0507 1 299 80 80 LEU H H 8.9574 0.0055 1 300 80 80 LEU CA C 53.3387 0.0481 1 301 80 80 LEU CB C 45.7080 0.0502 1 302 80 80 LEU N N 118.5345 0.0392 1 303 81 81 LEU H H 8.8933 0.0040 1 304 81 81 LEU CA C 53.8415 0.1191 1 305 81 81 LEU CB C 45.8117 0.0547 1 306 81 81 LEU N N 123.8518 0.0353 1 307 82 82 HIS H H 9.7280 0.0042 1 308 82 82 HIS CA C 54.7514 0.0282 1 309 82 82 HIS CB C 32.2452 0.0394 1 310 82 82 HIS N N 126.2234 0.0464 1 311 83 83 CYS H H 8.8268 0.0038 1 312 83 83 CYS CA C 51.5882 0.0075 1 313 83 83 CYS CB C 39.5771 0.0546 1 314 83 83 CYS N N 121.6753 0.0222 1 315 84 84 ASN H H 8.7111 0.0042 1 316 84 84 ASN CA C 52.9713 0.0472 1 317 84 84 ASN CB C 42.1687 0.0758 1 318 84 84 ASN N N 121.1087 0.0355 1 319 85 85 LEU H H 8.8359 0.0041 1 320 85 85 LEU CA C 55.6301 0.0339 1 321 85 85 LEU CB C 43.2901 0.0255 1 322 85 85 LEU N N 128.9060 0.0318 1 323 86 86 THR H H 9.0430 0.0039 1 324 86 86 THR CA C 62.5023 0.0203 1 325 86 86 THR CB C 69.6150 0.0372 1 326 86 86 THR N N 118.6520 0.0518 1 327 87 87 ASN H H 8.1370 0.0035 1 328 87 87 ASN CA C 51.0415 . 1 329 87 87 ASN CB C 36.6461 . 1 330 87 87 ASN N N 118.8410 0.0461 1 331 88 88 PRO CA C 63.9965 0.0578 1 332 88 88 PRO CB C 31.6920 0.0472 1 333 89 89 GLY H H 8.6525 0.0035 1 334 89 89 GLY CA C 44.8690 0.0399 1 335 89 89 GLY N N 109.0716 0.0216 1 336 90 90 ALA H H 7.7116 0.0033 1 337 90 90 ALA CA C 53.1862 0.0027 1 338 90 90 ALA CB C 18.7091 0.0055 1 339 90 90 ALA N N 124.2100 0.0379 1 340 91 91 GLN H H 8.6039 0.0027 1 341 91 91 GLN CA C 57.0488 0.0263 1 342 91 91 GLN CB C 29.4855 0.0301 1 343 91 91 GLN N N 121.0620 0.0200 1 344 92 92 ASN H H 7.7651 0.0037 1 345 92 92 ASN CA C 51.8621 0.0269 1 346 92 92 ASN CB C 39.9841 0.0294 1 347 92 92 ASN N N 116.5872 0.0337 1 348 93 93 ILE H H 8.6256 0.0035 1 349 93 93 ILE CA C 63.9518 0.0808 1 350 93 93 ILE CB C 38.4141 0.0008 1 351 93 93 ILE N N 122.1213 0.0317 1 352 94 94 SER H H 8.5367 0.0039 1 353 94 94 SER CA C 60.4972 0.0936 1 354 94 94 SER CB C 62.6785 0.0813 1 355 94 94 SER N N 116.4918 0.0221 1 356 95 95 ASN H H 8.1745 0.0046 1 357 95 95 ASN CA C 52.6403 0.0237 1 358 95 95 ASN CB C 39.5728 0.0218 1 359 95 95 ASN N N 117.8831 0.0461 1 360 96 96 CYS H H 7.4853 0.0039 1 361 96 96 CYS CA C 56.3854 0.0236 1 362 96 96 CYS CB C 42.4034 0.0543 1 363 96 96 CYS N N 120.0812 0.0362 1 364 97 97 LYS H H 9.8514 0.0036 1 365 97 97 LYS CA C 55.5313 0.0852 1 366 97 97 LYS CB C 35.0545 0.0082 1 367 97 97 LYS N N 129.6260 0.0256 1 368 98 98 TYR H H 8.3424 0.0085 1 369 98 98 TYR CA C 56.7442 0.0609 1 370 98 98 TYR CB C 44.4247 0.0165 1 371 98 98 TYR N N 119.0113 0.1008 1 372 99 99 ALA H H 9.1095 0.0029 1 373 99 99 ALA CA C 50.8718 0.0132 1 374 99 99 ALA CB C 20.9339 0.0180 1 375 99 99 ALA N N 125.3892 0.0215 1 376 100 100 ASP H H 8.1126 0.0038 1 377 100 100 ASP CA C 54.4970 0.0993 1 378 100 100 ASP CB C 43.8231 0.0182 1 379 100 100 ASP N N 119.8963 0.0571 1 380 101 101 ARG H H 8.8219 0.0030 1 381 101 101 ARG CA C 56.5022 0.0159 1 382 101 101 ARG CB C 34.2793 0.0739 1 383 101 101 ARG N N 121.9990 0.0521 1 384 102 102 THR H H 8.8241 0.0032 1 385 102 102 THR CA C 60.5795 0.0440 1 386 102 102 THR CB C 70.6991 0.0419 1 387 102 102 THR N N 119.4391 0.0360 1 388 103 103 GLU H H 8.0066 0.0033 1 389 103 103 GLU CA C 54.7078 0.0183 1 390 103 103 GLU CB C 33.8087 0.0326 1 391 103 103 GLU N N 119.7646 0.0161 1 392 104 104 ARG H H 8.4778 0.0052 1 393 104 104 ARG CA C 55.9141 0.0262 1 394 104 104 ARG CB C 31.8867 0.0201 1 395 104 104 ARG N N 121.4901 0.0399 1 396 105 105 ARG H H 8.1393 0.0038 1 397 105 105 ARG CA C 54.2460 0.0320 1 398 105 105 ARG CB C 36.7478 0.0257 1 399 105 105 ARG N N 120.3082 0.0212 1 400 106 106 PHE H H 8.7575 0.0048 1 401 106 106 PHE CA C 58.7773 0.0456 1 402 106 106 PHE CB C 39.6244 0.0753 1 403 106 106 PHE N N 118.3776 0.0365 1 404 107 107 TYR H H 8.4048 0.0036 1 405 107 107 TYR CA C 55.4161 0.0127 1 406 107 107 TYR CB C 42.2104 0.0144 1 407 107 107 TYR N N 114.5601 0.0501 1 408 108 108 VAL H H 8.4189 0.0057 1 409 108 108 VAL CA C 60.4030 0.0700 1 410 108 108 VAL CB C 33.9358 0.0256 1 411 108 108 VAL N N 118.8761 0.0308 1 412 109 109 VAL H H 8.7456 0.0038 1 413 109 109 VAL CA C 57.7629 0.0604 1 414 109 109 VAL CB C 34.8797 0.0145 1 415 109 109 VAL N N 118.4831 0.0754 1 416 110 110 ALA H H 8.8682 0.0053 1 417 110 110 ALA CA C 50.9799 0.0220 1 418 110 110 ALA CB C 20.4367 0.0176 1 419 110 110 ALA N N 125.0188 0.0397 1 420 111 111 CYS H H 8.4537 0.0041 1 421 111 111 CYS CA C 54.8666 0.0458 1 422 111 111 CYS CB C 48.4698 0.0505 1 423 111 111 CYS N N 117.5526 0.0377 1 424 112 112 ASP H H 9.1631 0.0035 1 425 112 112 ASP CA C 52.1473 0.0215 1 426 112 112 ASP CB C 45.6638 0.0540 1 427 112 112 ASP N N 121.5426 0.0306 1 428 113 113 ASN H H 8.9952 0.0032 1 429 113 113 ASN CA C 54.0742 0.0992 1 430 113 113 ASN CB C 38.8588 0.0620 1 431 113 113 ASN N N 118.8921 0.0155 1 432 114 114 ARG H H 8.2335 0.0042 1 433 114 114 ARG CA C 56.0058 0.0489 1 434 114 114 ARG CB C 29.2523 0.0622 1 435 114 114 ARG N N 119.1872 0.0634 1 436 115 115 ASP H H 9.5433 0.0034 1 437 115 115 ASP CA C 52.1667 . 1 438 115 115 ASP CB C 43.9229 . 1 439 115 115 ASP N N 125.7147 0.0182 1 440 116 116 PRO CA C 65.5879 0.0279 1 441 116 116 PRO CB C 32.2068 0.0368 1 442 117 117 ARG H H 9.3976 0.0039 1 443 117 117 ARG CA C 56.6284 0.0757 1 444 117 117 ARG CB C 30.4156 0.0553 1 445 117 117 ARG N N 114.1756 0.0276 1 446 118 118 ASP H H 8.1968 0.0035 1 447 118 118 ASP CA C 55.3967 0.0067 1 448 118 118 ASP CB C 43.0880 0.0617 1 449 118 118 ASP N N 119.7974 0.0404 1 450 119 119 SER H H 8.3583 0.0039 1 451 119 119 SER CA C 56.0420 . 1 452 119 119 SER CB C 64.0687 . 1 453 119 119 SER N N 113.8303 0.0264 1 454 120 120 PRO CA C 63.5400 0.0257 1 455 120 120 PRO CB C 31.8644 0.0011 1 456 121 121 ARG H H 7.6958 0.0016 1 457 121 121 ARG CA C 58.2579 0.0650 1 458 121 121 ARG CB C 30.4588 0.0522 1 459 121 121 ARG N N 116.9524 0.0319 1 460 122 122 TYR H H 6.6358 0.0031 1 461 122 122 TYR CA C 52.1837 . 1 462 122 122 TYR CB C 38.9547 . 1 463 122 122 TYR N N 113.6407 0.0239 1 464 123 123 PRO CA C 64.8930 0.0787 1 465 123 123 PRO CB C 32.5902 0.0805 1 466 124 124 VAL H H 7.8700 0.0025 1 467 124 124 VAL CA C 61.4590 0.0469 1 468 124 124 VAL CB C 34.2261 0.0679 1 469 124 124 VAL N N 118.6305 0.0539 1 470 125 125 VAL H H 8.8390 0.0038 1 471 125 125 VAL CA C 56.5016 . 1 472 125 125 VAL CB C 34.5445 . 1 473 125 125 VAL N N 114.6479 0.0148 1 474 126 126 PRO CA C 61.4322 0.0116 1 475 126 126 PRO CB C 31.2153 0.0182 1 476 127 127 VAL H H 8.3593 0.0043 1 477 127 127 VAL CA C 60.2529 0.0242 1 478 127 127 VAL CB C 34.9967 0.0421 1 479 127 127 VAL N N 105.2643 0.0280 1 480 128 128 HIS H H 7.3932 0.0053 1 481 128 128 HIS CA C 56.4637 0.0123 1 482 128 128 HIS CB C 33.5502 0.0098 1 483 128 128 HIS N N 119.4833 0.0533 1 484 129 129 LEU H H 8.8216 0.0038 1 485 129 129 LEU CA C 53.7966 0.0307 1 486 129 129 LEU CB C 41.0658 0.0265 1 487 129 129 LEU N N 130.2152 0.0267 1 488 130 130 ASP H H 8.7290 0.0055 1 489 130 130 ASP CA C 58.0098 0.0829 1 490 130 130 ASP CB C 46.5042 0.0943 1 491 130 130 ASP N N 129.5331 0.0596 1 492 131 131 THR H H 7.4483 0.0060 1 493 131 131 THR CA C 60.5432 0.0986 1 494 131 131 THR CB C 68.6965 0.0601 1 495 131 131 THR N N 105.4367 0.0473 1 496 132 132 THR H H 8.0676 0.0043 1 497 132 132 THR CA C 60.2474 0.0327 1 498 132 132 THR CB C 70.9268 0.0757 1 499 132 132 THR N N 112.7376 0.0188 1 500 133 133 ILE H H 8.4522 0.0048 1 501 133 133 ILE CA C 63.6979 . 1 502 133 133 ILE CB C 42.5264 . 1 503 133 133 ILE N N 125.5678 0.0548 1 stop_ save_