data_27545 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Pongo abelii ribonuclease 3 backbone assignment ; _BMRB_accession_number 27545 _BMRB_flat_file_name bmr27545.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 ribonuclease 3 from Pongo abelii' 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" 120 "13C chemical shifts" 248 "15N chemical shifts" 118 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' 27544 'Pongo pygmaeus ECP' 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 abelii ribonuclease 3 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 abelii RNase 3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Pongo abelii RNase 3' $PaRNase3 stop_ _System_molecular_weight 15188 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PaRNase3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PaRNase3 _Molecular_mass 15188 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function ribonuclease stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 133 _Mol_residue_sequence ; KPRQFTRAQWFAIQHVSLNP PQCATAMRVINNYQRRCKDQ NTFLRTTFANVVNVCGNPNI TCPSNRSRNNCHHSGVQVPF IYCNLTTPSPQNISNCSYAN ITGRRFYIVACDNRDPRDSP QYPVVPVHLDTII ; 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 ALA 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 SER 65 ASN 66 ARG 67 SER 68 ARG 69 ASN 70 ASN 71 CYS 72 HIS 73 HIS 74 SER 75 GLY 76 VAL 77 GLN 78 VAL 79 PRO 80 PHE 81 ILE 82 TYR 83 CYS 84 ASN 85 LEU 86 THR 87 THR 88 PRO 89 SER 90 PRO 91 GLN 92 ASN 93 ILE 94 SER 95 ASN 96 CYS 97 SER 98 TYR 99 ALA 100 ASN 101 ILE 102 THR 103 GLY 104 ARG 105 ARG 106 PHE 107 TYR 108 ILE 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 GLN 122 TYR 123 PRO 124 VAL 125 VAL 126 PRO 127 VAL 128 HIS 129 LEU 130 ASP 131 THR 132 ILE 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 H2NKI8 H2NKI8_PONAB . . . . . EMBL PNJ36109.1 . . . . . . 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 $PaRNase3 'Sumatran orangutan' 9601 Eukaryota Metazoa Pongo abelii 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 $PaRNase3 '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 $PaRNase3 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 Agilent _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 abelii RNase 3' _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 62.9691 0.0462 1 2 2 2 PRO CB C 32.0394 0.0294 1 3 3 3 ARG H H 8.5751 0.0009 1 4 3 3 ARG CA C 58.1183 0.0069 1 5 3 3 ARG CB C 30.2469 0.0529 1 6 3 3 ARG N N 123.2664 0.0397 1 7 4 4 GLN H H 8.9452 0.0008 1 8 4 4 GLN CA C 56.6241 0.0589 1 9 4 4 GLN CB C 28.0180 0.0028 1 10 4 4 GLN N N 117.5379 0.0396 1 11 5 5 PHE H H 7.3968 0.0032 1 12 5 5 PHE CA C 55.7410 0.0215 1 13 5 5 PHE CB C 42.3209 0.0430 1 14 5 5 PHE N N 119.3921 0.0354 1 15 6 6 THR H H 8.8946 0.0015 1 16 6 6 THR CA C 60.8880 0.0380 1 17 6 6 THR CB C 69.3564 0.0547 1 18 6 6 THR N N 113.0694 0.0697 1 19 7 7 ARG H H 8.9776 0.0014 1 20 7 7 ARG CA C 61.4173 0.0899 1 21 7 7 ARG CB C 30.8076 0.0141 1 22 7 7 ARG N N 120.5454 0.0375 1 23 8 8 ALA H H 10.3332 0.0011 1 24 8 8 ALA CA C 55.1786 0.0662 1 25 8 8 ALA CB C 19.0951 0.0367 1 26 8 8 ALA N N 126.1237 0.0190 1 27 9 9 GLN H H 8.3526 0.0027 1 28 9 9 GLN CA C 58.4775 0.0281 1 29 9 9 GLN CB C 28.6551 0.0497 1 30 9 9 GLN N N 118.4452 0.0498 1 31 10 10 TRP H H 8.8204 0.0011 1 32 10 10 TRP HE1 H 10.0837 . 1 33 10 10 TRP CA C 58.1059 0.0438 1 34 10 10 TRP CB C 31.4211 0.0519 1 35 10 10 TRP N N 120.4515 0.0663 1 36 10 10 TRP NE1 N 129.8968 . 1 37 11 11 PHE H H 8.7934 0.0012 1 38 11 11 PHE CA C 61.9846 0.0388 1 39 11 11 PHE CB C 38.9389 0.0823 1 40 11 11 PHE N N 121.7836 0.0176 1 41 12 12 ALA H H 8.2965 0.0046 1 42 12 12 ALA CA C 55.5062 0.0186 1 43 12 12 ALA CB C 18.0091 0.0470 1 44 12 12 ALA N N 122.1261 0.0703 1 45 13 13 ILE H H 7.7394 0.0015 1 46 13 13 ILE CA C 64.5885 0.0109 1 47 13 13 ILE CB C 38.5176 0.0364 1 48 13 13 ILE N N 117.8196 0.0560 1 49 14 14 GLN H H 7.3887 0.0043 1 50 14 14 GLN CA C 58.0688 0.0182 1 51 14 14 GLN CB C 30.6774 0.0391 1 52 14 14 GLN N N 112.7823 0.0544 1 53 15 15 HIS H H 7.7101 0.0016 1 54 15 15 HIS CA C 54.8452 0.0201 1 55 15 15 HIS CB C 30.8830 0.0259 1 56 15 15 HIS N N 106.0019 0.0668 1 57 16 16 VAL H H 8.2708 0.0021 1 58 16 16 VAL CA C 62.4553 0.0529 1 59 16 16 VAL CB C 32.6145 0.0132 1 60 16 16 VAL N N 120.9009 0.0337 1 61 17 17 SER H H 8.3587 0.0016 1 62 17 17 SER CA C 57.4082 0.0066 1 63 17 17 SER CB C 64.3262 0.0139 1 64 17 17 SER N N 121.2607 0.0473 1 65 18 18 LEU H H 8.5837 0.0012 1 66 18 18 LEU CA C 57.7855 0.0970 1 67 18 18 LEU CB C 42.7122 0.0208 1 68 18 18 LEU N N 128.1360 0.0137 1 69 19 19 ASN H H 8.1836 0.0017 1 70 19 19 ASN HD21 H 6.9163 0.0052 1 71 19 19 ASN HD22 H 7.6196 0.0016 1 72 19 19 ASN CA C 51.0117 0.0823 1 73 19 19 ASN CB C 39.0687 0.0409 1 74 19 19 ASN N N 115.6625 0.0443 1 75 19 19 ASN ND2 N 113.6699 0.1965 1 76 21 21 PRO CA C 62.0317 0.0249 1 77 21 21 PRO CB C 31.8491 0.0087 1 78 22 22 GLN H H 8.0721 0.0007 1 79 22 22 GLN CA C 55.4699 0.0280 1 80 22 22 GLN CB C 29.3128 0.0576 1 81 22 22 GLN N N 116.0703 0.0465 1 82 23 23 CYS H H 9.4396 0.0010 1 83 23 23 CYS CA C 61.5492 0.0516 1 84 23 23 CYS CB C 41.1870 0.0957 1 85 23 23 CYS N N 120.7877 0.0291 1 86 24 24 ALA H H 9.1995 0.0020 1 87 24 24 ALA CA C 56.3844 0.0174 1 88 24 24 ALA CB C 18.3788 0.0475 1 89 24 24 ALA N N 119.2317 0.0291 1 90 25 25 THR H H 7.2203 0.0022 1 91 25 25 THR CA C 64.8752 0.0265 1 92 25 25 THR CB C 68.8910 0.0525 1 93 25 25 THR N N 110.3506 0.0516 1 94 26 26 ALA H H 8.4372 0.0030 1 95 26 26 ALA CA C 54.9061 0.0330 1 96 26 26 ALA CB C 19.3467 0.0490 1 97 26 26 ALA N N 125.3277 0.0799 1 98 27 27 MET H H 8.5504 0.0015 1 99 27 27 MET CA C 54.3053 0.0707 1 100 27 27 MET CB C 29.1931 0.0140 1 101 27 27 MET N N 111.0956 0.0800 1 102 28 28 ARG H H 7.2100 0.0017 1 103 28 28 ARG CA C 59.7951 0.0349 1 104 28 28 ARG CB C 29.9726 0.0864 1 105 28 28 ARG N N 119.6112 0.0249 1 106 29 29 VAL H H 7.1575 0.0022 1 107 29 29 VAL CA C 65.9026 0.0343 1 108 29 29 VAL CB C 32.3141 0.0351 1 109 29 29 VAL N N 116.0188 0.0382 1 110 30 30 ILE H H 6.7674 0.0012 1 111 30 30 ILE CA C 65.2995 0.0524 1 112 30 30 ILE CB C 39.8077 0.0291 1 113 30 30 ILE N N 118.3732 0.0645 1 114 31 31 ASN H H 8.9628 0.0050 1 115 31 31 ASN CA C 55.0454 0.0909 1 116 31 31 ASN CB C 37.8746 0.0538 1 117 31 31 ASN N N 119.3901 0.0548 1 118 32 32 ASN H H 8.3491 0.0011 1 119 32 32 ASN CA C 55.8998 0.0141 1 120 32 32 ASN CB C 38.4419 0.0195 1 121 32 32 ASN N N 118.3535 0.0879 1 122 33 33 TYR H H 7.6722 0.0016 1 123 33 33 TYR CA C 60.7735 0.0070 1 124 33 33 TYR CB C 39.1169 0.0459 1 125 33 33 TYR N N 116.6713 0.0411 1 126 34 34 GLN H H 8.0520 0.0011 1 127 34 34 GLN CA C 55.8848 0.0010 1 128 34 34 GLN CB C 30.2954 0.0491 1 129 34 34 GLN N N 114.8855 0.0316 1 130 35 35 ARG H H 8.3608 0.0006 1 131 35 35 ARG CA C 57.3125 0.0342 1 132 35 35 ARG CB C 27.6005 0.1316 1 133 35 35 ARG N N 115.6307 0.0286 1 134 36 36 ARG H H 7.8401 0.0037 1 135 36 36 ARG CA C 55.0721 0.0138 1 136 36 36 ARG CB C 32.7537 0.0480 1 137 36 36 ARG N N 115.5412 0.0549 1 138 37 37 CYS H H 9.0399 0.0026 1 139 37 37 CYS CA C 54.8055 0.1242 1 140 37 37 CYS CB C 40.7854 0.0303 1 141 37 37 CYS N N 118.9840 0.0862 1 142 38 38 LYS H H 8.9182 0.0061 1 143 38 38 LYS CA C 57.2200 0.0282 1 144 38 38 LYS CB C 32.9973 0.0272 1 145 38 38 LYS N N 126.6287 0.0222 1 146 39 39 ASP H H 8.9406 0.0037 1 147 39 39 ASP CA C 57.3104 0.0445 1 148 39 39 ASP CB C 40.4062 0.0468 1 149 39 39 ASP N N 126.6006 0.0161 1 150 40 40 GLN H H 7.8204 0.0032 1 151 40 40 GLN CA C 54.3921 0.0072 1 152 40 40 GLN CB C 31.4553 0.0788 1 153 40 40 GLN N N 114.6126 0.1003 1 154 41 41 ASN H H 8.3402 0.0029 1 155 41 41 ASN CA C 54.7618 0.0549 1 156 41 41 ASN CB C 44.1476 0.0236 1 157 41 41 ASN N N 116.2154 0.0437 1 158 42 42 THR H H 7.5661 0.0037 1 159 42 42 THR CA C 62.0799 0.0596 1 160 42 42 THR CB C 70.0185 0.0282 1 161 42 42 THR N N 120.9494 0.0467 1 162 43 43 PHE H H 9.7800 0.0042 1 163 43 43 PHE CA C 57.3680 0.0381 1 164 43 43 PHE CB C 41.1457 0.0381 1 165 43 43 PHE N N 125.3861 0.0363 1 166 44 44 LEU H H 9.2054 0.0013 1 167 44 44 LEU CA C 53.6192 0.0259 1 168 44 44 LEU CB C 43.6131 0.0410 1 169 44 44 LEU N N 122.5041 0.0286 1 170 45 45 ARG H H 8.7068 0.0023 1 171 45 45 ARG CA C 54.2135 0.0677 1 172 45 45 ARG CB C 27.5736 0.0411 1 173 45 45 ARG N N 125.2980 0.0338 1 174 46 46 THR H H 7.5210 0.0009 1 175 46 46 THR CA C 59.0903 0.0139 1 176 46 46 THR CB C 68.6467 0.0617 1 177 46 46 THR N N 118.7955 0.0475 1 178 47 47 THR H H 8.0657 0.0017 1 179 47 47 THR CA C 59.1065 0.0182 1 180 47 47 THR CB C 71.5973 0.0148 1 181 47 47 THR N N 108.3394 0.0620 1 182 48 48 PHE H H 9.5318 0.0016 1 183 48 48 PHE CA C 62.9919 0.0220 1 184 48 48 PHE CB C 39.3055 0.0083 1 185 48 48 PHE N N 123.9118 0.0206 1 186 49 49 ALA H H 8.7456 0.0016 1 187 49 49 ALA CA C 55.3405 0.0763 1 188 49 49 ALA CB C 18.4380 0.0967 1 189 49 49 ALA N N 118.8144 0.0525 1 190 50 50 ASN H H 7.7490 0.0021 1 191 50 50 ASN CA C 56.2578 0.0352 1 192 50 50 ASN CB C 37.9886 0.0412 1 193 50 50 ASN N N 116.9154 0.1492 1 194 51 51 VAL H H 7.6346 0.0016 1 195 51 51 VAL CA C 65.2886 0.0187 1 196 51 51 VAL CB C 31.1720 0.0238 1 197 51 51 VAL N N 121.8266 0.0117 1 198 52 52 VAL H H 8.0536 0.0015 1 199 52 52 VAL CA C 67.3450 0.0232 1 200 52 52 VAL CB C 30.7575 0.0876 1 201 52 52 VAL N N 119.3287 0.0354 1 202 53 53 ASN H H 7.5406 0.0018 1 203 53 53 ASN CA C 56.5372 0.0119 1 204 53 53 ASN CB C 38.1165 0.0188 1 205 53 53 ASN N N 117.5893 0.0700 1 206 54 54 VAL H H 7.5187 0.0015 1 207 54 54 VAL CA C 66.1751 0.0060 1 208 54 54 VAL CB C 30.7314 0.0175 1 209 54 54 VAL N N 123.7489 0.0496 1 210 55 55 CYS H H 7.5908 0.0016 1 211 55 55 CYS CA C 55.5376 0.0094 1 212 55 55 CYS CB C 38.4975 0.0361 1 213 55 55 CYS N N 116.2245 0.0484 1 214 56 56 GLY H H 7.4417 0.0022 1 215 56 56 GLY CA C 44.9460 0.0104 1 216 56 56 GLY N N 104.3472 0.0916 1 217 57 57 ASN H H 7.8762 0.0013 1 218 57 57 ASN CA C 52.0601 . 1 219 57 57 ASN CB C 35.5655 . 1 220 57 57 ASN N N 121.9171 0.0257 1 221 58 58 PRO CA C 64.7298 0.0147 1 222 58 58 PRO CB C 32.2050 0.0384 1 223 59 59 ASN H H 8.4386 0.0023 1 224 59 59 ASN CA C 54.1767 0.0299 1 225 59 59 ASN CB C 37.9189 0.0491 1 226 59 59 ASN N N 120.7801 0.0357 1 227 60 60 ILE H H 8.4997 0.0014 1 228 60 60 ILE CA C 59.0731 0.0125 1 229 60 60 ILE CB C 43.3077 0.0689 1 230 60 60 ILE N N 117.8058 0.0604 1 231 61 61 THR H H 8.1327 0.0014 1 232 61 61 THR CA C 63.6093 0.0258 1 233 61 61 THR CB C 69.8005 0.0083 1 234 61 61 THR N N 116.3067 0.0473 1 235 62 62 CYS H H 8.5480 0.0029 1 236 62 62 CYS CA C 52.3193 . 1 237 62 62 CYS CB C 41.2486 . 1 238 62 62 CYS N N 127.2555 0.0450 1 239 63 63 PRO CA C 65.3946 0.0210 1 240 63 63 PRO CB C 31.6940 0.0414 1 241 64 64 SER H H 9.3998 0.0036 1 242 64 64 SER CA C 59.7471 0.0101 1 243 64 64 SER CB C 63.2218 0.0756 1 244 64 64 SER N N 111.4467 0.0494 1 245 65 65 ASN H H 7.3647 0.0017 1 246 65 65 ASN CA C 53.0254 0.0292 1 247 65 65 ASN CB C 38.0350 0.0297 1 248 65 65 ASN N N 119.0487 0.0511 1 249 66 66 ARG H H 8.6839 0.0011 1 250 66 66 ARG CA C 58.2756 0.1225 1 251 66 66 ARG CB C 29.2451 0.0516 1 252 66 66 ARG N N 120.7819 0.0344 1 253 67 67 SER H H 7.9704 0.0025 1 254 67 67 SER CA C 59.5246 0.0119 1 255 67 67 SER CB C 63.4688 0.0491 1 256 67 67 SER N N 113.6120 0.0590 1 257 68 68 ARG H H 8.3244 0.0012 1 258 68 68 ARG CA C 54.4063 0.0162 1 259 68 68 ARG CB C 32.6826 0.0353 1 260 68 68 ARG N N 121.9051 0.0342 1 261 69 69 ASN H H 8.4992 0.0026 1 262 69 69 ASN CA C 51.8379 0.0328 1 263 69 69 ASN CB C 38.0161 0.0514 1 264 69 69 ASN N N 119.5320 0.0552 1 265 70 70 ASN H H 8.3747 0.0015 1 266 70 70 ASN CA C 52.2250 0.0454 1 267 70 70 ASN CB C 36.7382 0.0236 1 268 70 70 ASN N N 116.6680 0.0341 1 269 71 71 CYS H H 7.1682 0.0009 1 270 71 71 CYS CA C 60.1578 0.0197 1 271 71 71 CYS CB C 46.8197 0.0249 1 272 71 71 CYS N N 114.9090 0.0576 1 273 72 72 HIS H H 8.3818 0.0019 1 274 72 72 HIS CA C 55.3799 0.0459 1 275 72 72 HIS CB C 33.4401 0.0223 1 276 72 72 HIS N N 115.6563 0.0312 1 277 73 73 HIS H H 10.1257 0.0083 1 278 73 73 HIS N N 127.7007 0.0210 1 279 79 79 PRO CA C 61.8891 0.0170 1 280 79 79 PRO CB C 31.6966 0.1146 1 281 80 80 PHE H H 8.5063 0.0050 1 282 80 80 PHE CA C 55.5396 0.0213 1 283 80 80 PHE CB C 43.3423 0.0458 1 284 80 80 PHE N N 118.7179 0.0756 1 285 81 81 ILE H H 9.1259 0.0018 1 286 81 81 ILE CA C 60.8985 0.0199 1 287 81 81 ILE CB C 42.0782 0.0688 1 288 81 81 ILE N N 120.2538 0.0399 1 289 82 82 TYR H H 9.7567 0.0024 1 290 82 82 TYR CA C 55.6281 0.0101 1 291 82 82 TYR CB C 40.8131 0.0001 1 292 82 82 TYR N N 129.3280 0.0473 1 293 83 83 CYS H H 8.6188 0.0005 1 294 83 83 CYS CA C 52.2010 0.0269 1 295 83 83 CYS CB C 40.5365 0.0668 1 296 83 83 CYS N N 123.4919 0.0214 1 297 84 84 ASN H H 8.8211 0.0044 1 298 84 84 ASN CA C 52.0049 0.0498 1 299 84 84 ASN CB C 41.9271 0.0730 1 300 84 84 ASN N N 121.3047 0.0599 1 301 85 85 LEU H H 9.0241 0.0009 1 302 85 85 LEU CA C 56.1975 0.0100 1 303 85 85 LEU CB C 43.3296 0.0895 1 304 85 85 LEU N N 129.7424 0.0217 1 305 86 86 THR H H 8.8211 0.0023 1 306 86 86 THR CA C 61.7745 0.0223 1 307 86 86 THR CB C 69.3010 0.0488 1 308 86 86 THR N N 118.3511 0.0732 1 309 87 87 THR H H 6.9890 0.0019 1 310 87 87 THR CA C 59.6334 . 1 311 87 87 THR CB C 71.0409 . 1 312 87 87 THR N N 117.2226 0.0571 1 313 88 88 PRO CA C 63.0412 . 1 314 88 88 PRO CB C 32.5173 0.0329 1 315 89 89 SER H H 8.2662 0.0025 1 316 89 89 SER CA C 55.7220 . 1 317 89 89 SER CB C 62.8687 . 1 318 89 89 SER N N 113.6271 0.0670 1 319 90 90 PRO CA C 63.7082 0.0087 1 320 90 90 PRO CB C 32.3525 0.0102 1 321 91 91 GLN H H 8.6768 0.0007 1 322 91 91 GLN CA C 56.7284 0.0226 1 323 91 91 GLN CB C 29.3009 0.0449 1 324 91 91 GLN N N 117.9891 0.0692 1 325 92 92 ASN H H 7.7762 0.0007 1 326 92 92 ASN CA C 52.5226 0.0517 1 327 92 92 ASN CB C 38.7697 0.0183 1 328 92 92 ASN N N 116.1754 0.0438 1 329 93 93 ILE H H 8.5782 0.0017 1 330 93 93 ILE CA C 63.5786 0.0250 1 331 93 93 ILE CB C 38.5729 0.1278 1 332 93 93 ILE N N 121.0331 0.0563 1 333 94 94 SER H H 8.3469 0.0011 1 334 94 94 SER CA C 60.6670 0.0354 1 335 94 94 SER CB C 63.0869 0.0920 1 336 94 94 SER N N 116.4319 0.0319 1 337 95 95 ASN H H 7.8808 0.0036 1 338 95 95 ASN HD21 H 6.8875 0.0037 1 339 95 95 ASN HD22 H 7.5690 0.0027 1 340 95 95 ASN CA C 52.4394 0.0613 1 341 95 95 ASN CB C 39.1531 0.0708 1 342 95 95 ASN N N 117.4874 0.1181 1 343 95 95 ASN ND2 N 110.8883 0.2050 1 344 96 96 CYS H H 7.5497 0.0014 1 345 96 96 CYS CA C 55.8945 0.0649 1 346 96 96 CYS CB C 43.1447 0.0274 1 347 96 96 CYS N N 118.9373 0.0476 1 348 97 97 SER H H 8.2106 0.0005 1 349 97 97 SER CA C 57.6790 0.0205 1 350 97 97 SER CB C 64.6252 0.0357 1 351 97 97 SER N N 120.1143 0.0484 1 352 98 98 TYR H H 8.7098 0.0009 1 353 98 98 TYR CA C 57.7217 0.1057 1 354 98 98 TYR CB C 44.0172 0.0341 1 355 98 98 TYR N N 120.8019 0.0198 1 356 99 99 ALA H H 9.2658 0.0028 1 357 99 99 ALA CA C 51.2075 0.0899 1 358 99 99 ALA CB C 20.6418 0.0512 1 359 99 99 ALA N N 126.8074 0.0308 1 360 100 100 ASN H H 8.6320 0.0014 1 361 100 100 ASN CA C 52.7908 0.0236 1 362 100 100 ASN CB C 43.8170 0.0381 1 363 100 100 ASN N N 116.8386 0.0595 1 364 101 101 ILE H H 9.0252 0.0008 1 365 101 101 ILE CA C 61.0530 0.0296 1 366 101 101 ILE CB C 41.7666 0.0506 1 367 101 101 ILE N N 123.9552 0.0251 1 368 102 102 THR H H 8.4394 0.0023 1 369 102 102 THR CA C 59.5641 0.0342 1 370 102 102 THR CB C 71.7672 0.0261 1 371 102 102 THR N N 116.6585 0.0431 1 372 103 103 GLY H H 6.8050 0.0016 1 373 103 103 GLY CA C 45.6790 0.0227 1 374 103 103 GLY N N 107.2572 0.0679 1 375 104 104 ARG H H 8.6393 0.0011 1 376 104 104 ARG CA C 56.1291 0.0878 1 377 104 104 ARG CB C 32.5719 0.0253 1 378 104 104 ARG N N 122.8254 0.0257 1 379 105 105 ARG H H 8.5040 0.0066 1 380 105 105 ARG CA C 55.1001 0.1021 1 381 105 105 ARG CB C 36.8737 0.0946 1 382 105 105 ARG N N 122.0636 0.1092 1 383 106 106 PHE H H 8.6791 0.0029 1 384 106 106 PHE CA C 58.1822 0.0051 1 385 106 106 PHE CB C 40.2147 0.0272 1 386 106 106 PHE N N 118.7784 0.1164 1 387 107 107 TYR H H 8.2931 0.0018 1 388 107 107 TYR CA C 55.6205 0.0538 1 389 107 107 TYR CB C 42.3897 0.0212 1 390 107 107 TYR N N 113.1827 0.0907 1 391 108 108 ILE H H 8.6543 0.0052 1 392 108 108 ILE CA C 59.5649 0.0664 1 393 108 108 ILE CB C 40.6792 0.0822 1 394 108 108 ILE N N 118.5966 0.0462 1 395 109 109 VAL H H 8.6862 0.0025 1 396 109 109 VAL CA C 57.9970 0.0025 1 397 109 109 VAL CB C 35.7809 0.0341 1 398 109 109 VAL N N 121.0131 0.0847 1 399 110 110 ALA H H 9.0383 0.0013 1 400 110 110 ALA CA C 50.8787 0.0297 1 401 110 110 ALA CB C 20.9120 0.0445 1 402 110 110 ALA N N 126.6274 0.0223 1 403 111 111 CYS H H 8.5396 0.0013 1 404 111 111 CYS CA C 54.9446 0.0350 1 405 111 111 CYS CB C 48.6266 0.0476 1 406 111 111 CYS N N 117.5821 0.0503 1 407 112 112 ASP H H 9.1928 0.0017 1 408 112 112 ASP CA C 52.3572 0.0883 1 409 112 112 ASP CB C 46.0198 0.0263 1 410 112 112 ASP N N 121.9334 0.0370 1 411 113 113 ASN H H 8.9949 0.0012 1 412 113 113 ASN CA C 54.1391 0.0503 1 413 113 113 ASN CB C 38.8118 0.0296 1 414 113 113 ASN N N 118.6124 0.0357 1 415 114 114 ARG H H 8.2429 0.0010 1 416 114 114 ARG CA C 56.0746 0.0431 1 417 114 114 ARG CB C 29.4425 0.0798 1 418 114 114 ARG N N 118.9743 0.0564 1 419 115 115 ASP H H 9.5900 0.0050 1 420 115 115 ASP CA C 52.3194 . 1 421 115 115 ASP CB C 43.9796 . 1 422 115 115 ASP N N 125.6520 0.0264 1 423 116 116 PRO CA C 65.6435 0.0447 1 424 116 116 PRO CB C 32.1291 0.0486 1 425 117 117 ARG H H 9.3886 0.0029 1 426 117 117 ARG CA C 56.6159 0.0381 1 427 117 117 ARG CB C 30.5613 0.0535 1 428 117 117 ARG N N 114.0642 0.0372 1 429 118 118 ASP H H 8.2086 0.0006 1 430 118 118 ASP CA C 55.5668 0.0555 1 431 118 118 ASP CB C 43.1637 0.0362 1 432 118 118 ASP N N 119.7264 0.0266 1 433 119 119 SER H H 8.4372 0.0017 1 434 119 119 SER CA C 56.3060 . 1 435 119 119 SER CB C 63.8265 . 1 436 119 119 SER N N 114.2898 0.0658 1 437 120 120 PRO CA C 63.6987 0.0236 1 438 120 120 PRO CB C 31.8869 0.0166 1 439 121 121 GLN H H 7.9300 0.0007 1 440 121 121 GLN CA C 58.3928 0.0312 1 441 121 121 GLN CB C 28.8339 0.0360 1 442 121 121 GLN N N 116.9043 0.0805 1 443 122 122 TYR H H 6.6938 0.0014 1 444 122 122 TYR CA C 52.2353 . 1 445 122 122 TYR CB C 39.0975 . 1 446 122 122 TYR N N 114.1406 0.0681 1 447 123 123 PRO CA C 65.0021 0.0206 1 448 123 123 PRO CB C 32.6847 0.0150 1 449 124 124 VAL H H 7.8990 0.0017 1 450 124 124 VAL CA C 61.5904 0.0405 1 451 124 124 VAL CB C 34.3048 0.0134 1 452 124 124 VAL N N 118.6098 0.0316 1 453 125 125 VAL H H 8.8486 0.0018 1 454 125 125 VAL CA C 56.6468 . 1 455 125 125 VAL CB C 34.5599 . 1 456 125 125 VAL N N 114.5534 0.0436 1 457 126 126 PRO CA C 61.4509 0.0017 1 458 126 126 PRO CB C 31.6141 0.0368 1 459 127 127 VAL H H 8.4111 0.0032 1 460 127 127 VAL CA C 60.3086 0.0465 1 461 127 127 VAL CB C 34.9913 0.0121 1 462 127 127 VAL N N 105.1945 0.0791 1 463 128 128 HIS H H 7.4507 0.0021 1 464 128 128 HIS CA C 56.5053 0.0501 1 465 128 128 HIS CB C 33.3254 0.0540 1 466 128 128 HIS N N 118.7628 0.0369 1 467 129 129 LEU H H 8.8235 0.0060 1 468 129 129 LEU CA C 54.3400 0.0555 1 469 129 129 LEU CB C 40.9574 0.0566 1 470 129 129 LEU N N 130.7698 0.0509 1 471 130 130 ASP H H 8.5620 0.0031 1 472 130 130 ASP CA C 58.2107 0.0236 1 473 130 130 ASP CB C 46.1382 0.0402 1 474 130 130 ASP N N 129.4088 0.0291 1 475 131 131 THR H H 7.5380 0.0013 1 476 131 131 THR CA C 62.1472 0.0139 1 477 131 131 THR CB C 72.6289 0.0580 1 478 131 131 THR N N 108.8313 0.0555 1 479 132 132 ILE H H 8.1465 0.0013 1 480 132 132 ILE CA C 59.8998 0.0183 1 481 132 132 ILE CB C 38.8966 0.0242 1 482 132 132 ILE N N 123.0358 0.0447 1 483 133 133 ILE H H 8.2696 0.0017 1 484 133 133 ILE CA C 63.3957 . 1 485 133 133 ILE CB C 41.2607 . 1 486 133 133 ILE N N 130.3051 0.0254 1 stop_ save_