data_19287 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a chymotrypsin inhibitor from the Taiwan cobra ; _BMRB_accession_number 19287 _BMRB_flat_file_name bmr19287.str _Entry_type original _Submission_date 2013-06-05 _Accession_date 2013-06-05 _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 Lin Yi-Jan . . 2 Ikeya Teppei . . 3 Liu Ting-Hsiu . . 4 Chang Long-Sen . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 300 "13C chemical shifts" 184 "15N chemical shifts" 58 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-10-14 original author . stop_ _Original_release_date 2013-10-14 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ''NMR solution structure of a Chymotrypsin inhibitor from the Taiwan cobra Naja naja atra' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23896616 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lin Yi-Jan . . 2 Ikeya Teppei . . 3 Liu Ting-Hsiu . . 4 Chang Long-Sen . . stop_ _Journal_abbreviation Molecules _Journal_volume 18 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8906 _Page_last 8918 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name NACI _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NACI $NACI stop_ _System_molecular_weight 6390 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'chymotrypsin inhibitor' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_NACI _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NACI _Molecular_mass 6397.088 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 57 _Mol_residue_sequence ; RPRFCELAPSAGSCFAFVPS YYYNQYSNTCHSFTYSGCGG NANRFRTIDECNRTCVG ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 PRO 3 ARG 4 PHE 5 CYS 6 GLU 7 LEU 8 ALA 9 PRO 10 SER 11 ALA 12 GLY 13 SER 14 CYS 15 PHE 16 ALA 17 PHE 18 VAL 19 PRO 20 SER 21 TYR 22 TYR 23 TYR 24 ASN 25 GLN 26 TYR 27 SER 28 ASN 29 THR 30 CYS 31 HIS 32 SER 33 PHE 34 THR 35 TYR 36 SER 37 GLY 38 CYS 39 GLY 40 GLY 41 ASN 42 ALA 43 ASN 44 ARG 45 PHE 46 ARG 47 THR 48 ILE 49 ASP 50 GLU 51 CYS 52 ASN 53 ARG 54 THR 55 CYS 56 VAL 57 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-07-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2M99 "Solution Structure Of A Chymotrypsin Inhibitor From The Taiwan Cobra" 100.00 57 100.00 100.00 1.40e-32 EMBL CAE51866 "chymotrypsin inhibitor [Naja atra]" 100.00 81 100.00 100.00 1.45e-33 EMBL CAE51867 "chymotrypsin inhibitor precursor [Naja atra]" 100.00 81 100.00 100.00 1.45e-33 SP Q5ZPJ7 "RecName: Full=Kunitz-type serine protease inhibitor NACI; AltName: Full=Naja atra chymotrypsin inhibitor; Short=ACI; Short=NA-C" 100.00 81 100.00 100.00 1.45e-33 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NACI 'Taiwan cobra' 8656 Eukaryota Metazoa Naja atra 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 $NACI 'recombinant technology' . Escherichia coli . pET-29a(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_NACI _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NACI 1.5 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task processing stop_ _Details . save_ save_OPAL _Saveframe_category software _Name OPAL _Version 1.4 loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_VNMRS_600MHz _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_NACI save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_NACI save_ save_3D_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_NACI save_ save_3D_HCACO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_NACI save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_NACI save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_NACI save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_NACI save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_NACI save_ save_2D_CB(CGCD)HD_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CB(CGCD)HD' _Sample_label $sample_NACI save_ save_2D_CB(CGCDCE)HE_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CB(CGCDCE)HE' _Sample_label $sample_NACI save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_NACI save_ save_2D_1H-1H_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_NACI 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 3.0 . pH pressure 1 . atm temperature 295 . 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_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' '3D HN(CA)CO' '3D HCACO' '3D HBHA(CO)NH' '2D 1H-15N HSQC' '3D C(CO)NH' '3D HCCH-TOCSY' '2D CB(CGCD)HD' '2D CB(CGCDCE)HE' '3D 1H-15N NOESY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_NACI stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name NACI _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 1 1 ARG H H 7.660 0.020 1 2 1 1 ARG HA H 4.339 0.020 1 3 1 1 ARG HB2 H 1.503 0.020 2 4 1 1 ARG HB3 H 1.503 0.020 2 5 1 1 ARG HG2 H 1.256 0.020 2 6 1 1 ARG HG3 H 1.256 0.020 2 7 1 1 ARG HD2 H 2.685 0.020 2 8 1 1 ARG HD3 H 2.851 0.020 2 9 1 1 ARG HE H 6.854 0.020 1 10 1 1 ARG C C 173.710 0.400 1 11 1 1 ARG CA C 53.770 0.400 1 12 1 1 ARG CB C 29.970 0.400 1 13 1 1 ARG N N 121.160 0.400 1 14 1 1 ARG NE N 83.700 0.400 1 15 2 2 PRO HA H 4.017 0.020 1 16 2 2 PRO HB2 H 0.625 0.020 2 17 2 2 PRO HB3 H 1.700 0.020 2 18 2 2 PRO HG2 H 1.450 0.020 2 19 2 2 PRO HG3 H 1.646 0.020 2 20 2 2 PRO HD2 H 3.355 0.020 2 21 2 2 PRO HD3 H 3.673 0.020 2 22 2 2 PRO C C 177.920 0.400 1 23 2 2 PRO CA C 62.800 0.400 1 24 2 2 PRO CB C 32.050 0.400 1 25 2 2 PRO CG C 27.630 0.400 1 26 2 2 PRO CD C 50.710 0.400 1 27 3 3 ARG H H 8.550 0.020 1 28 3 3 ARG HA H 3.786 0.020 1 29 3 3 ARG HB2 H 1.688 0.020 2 30 3 3 ARG HB3 H 1.688 0.020 2 31 3 3 ARG HG2 H 1.558 0.020 2 32 3 3 ARG HG3 H 1.558 0.020 2 33 3 3 ARG HD2 H 3.056 0.020 2 34 3 3 ARG HD3 H 3.056 0.020 2 35 3 3 ARG HE H 7.051 0.020 1 36 3 3 ARG C C 178.950 0.400 1 37 3 3 ARG CA C 58.410 0.400 1 38 3 3 ARG CB C 29.220 0.400 1 39 3 3 ARG CG C 27.100 0.400 1 40 3 3 ARG CD C 42.760 0.400 1 41 3 3 ARG N N 122.340 0.400 1 42 3 3 ARG NE N 84.000 0.400 1 43 4 4 PHE H H 7.150 0.020 1 44 4 4 PHE HA H 4.300 0.020 1 45 4 4 PHE HB2 H 2.900 0.020 2 46 4 4 PHE HB3 H 3.050 0.020 2 47 4 4 PHE HD1 H 6.840 0.020 1 48 4 4 PHE HD2 H 6.840 0.020 1 49 4 4 PHE HE1 H 7.216 0.020 1 50 4 4 PHE HE2 H 7.216 0.020 1 51 4 4 PHE HZ H 7.198 0.020 1 52 4 4 PHE C C 176.070 0.400 1 53 4 4 PHE CA C 58.220 0.400 1 54 4 4 PHE CB C 37.310 0.400 1 55 4 4 PHE N N 113.010 0.400 1 56 5 5 CYS H H 7.090 0.020 1 57 5 5 CYS HA H 4.130 0.020 1 58 5 5 CYS HB2 H 2.510 0.020 2 59 5 5 CYS HB3 H 2.720 0.020 2 60 5 5 CYS C C 173.450 0.400 1 61 5 5 CYS CA C 57.960 0.400 1 62 5 5 CYS CB C 39.210 0.400 1 63 5 5 CYS N N 118.600 0.400 1 64 6 6 GLU H H 7.300 0.020 1 65 6 6 GLU HA H 4.182 0.020 1 66 6 6 GLU HB2 H 1.840 0.020 2 67 6 6 GLU HB3 H 2.220 0.020 2 68 6 6 GLU HG2 H 2.199 0.020 2 69 6 6 GLU HG3 H 2.199 0.020 2 70 6 6 GLU C C 176.310 0.400 1 71 6 6 GLU CA C 55.510 0.400 1 72 6 6 GLU CB C 28.160 0.400 1 73 6 6 GLU CG C 33.830 0.400 1 74 6 6 GLU N N 110.710 0.400 1 75 7 7 LEU H H 7.210 0.020 1 76 7 7 LEU HA H 4.160 0.020 1 77 7 7 LEU HB2 H 1.370 0.020 2 78 7 7 LEU HB3 H 1.760 0.020 2 79 7 7 LEU HG H 1.691 0.020 1 80 7 7 LEU HD1 H 0.769 0.020 2 81 7 7 LEU HD2 H 0.878 0.020 2 82 7 7 LEU C C 176.630 0.400 1 83 7 7 LEU CA C 54.510 0.400 1 84 7 7 LEU CB C 42.330 0.400 1 85 7 7 LEU CG C 26.830 0.400 1 86 7 7 LEU CD1 C 21.950 0.400 1 87 7 7 LEU CD2 C 26.170 0.400 1 88 7 7 LEU N N 119.090 0.400 1 89 8 8 ALA H H 8.280 0.020 1 90 8 8 ALA HA H 4.250 0.020 1 91 8 8 ALA HB H 1.182 0.020 1 92 8 8 ALA C C 174.710 0.400 1 93 8 8 ALA CA C 50.210 0.400 1 94 8 8 ALA CB C 16.930 0.400 1 95 8 8 ALA N N 124.490 0.400 1 96 9 9 PRO HA H 4.180 0.020 1 97 9 9 PRO HB2 H 0.240 0.020 2 98 9 9 PRO HB3 H 0.340 0.020 2 99 9 9 PRO HG2 H 0.115 0.020 2 100 9 9 PRO HG3 H 1.138 0.020 2 101 9 9 PRO HD2 H 2.954 0.020 2 102 9 9 PRO HD3 H 3.297 0.020 2 103 9 9 PRO C C 176.700 0.400 1 104 9 9 PRO CA C 61.490 0.400 1 105 9 9 PRO CB C 30.360 0.400 1 106 9 9 PRO CG C 26.240 0.400 1 107 9 9 PRO CD C 49.370 0.400 1 108 10 10 SER H H 7.450 0.020 1 109 10 10 SER HA H 4.630 0.020 1 110 10 10 SER HB2 H 3.310 0.020 2 111 10 10 SER HB3 H 3.470 0.020 2 112 10 10 SER C C 174.190 0.400 1 113 10 10 SER CA C 55.360 0.400 1 114 10 10 SER CB C 64.550 0.400 1 115 10 10 SER N N 112.100 0.400 1 116 11 11 ALA H H 9.210 0.020 1 117 11 11 ALA HA H 4.496 0.020 1 118 11 11 ALA HB H 1.571 0.020 1 119 11 11 ALA C C 178.510 0.400 1 120 11 11 ALA CA C 54.810 0.400 1 121 11 11 ALA CB C 19.910 0.400 1 122 11 11 ALA N N 129.980 0.400 1 123 12 12 GLY H H 8.190 0.020 1 124 12 12 GLY HA2 H 3.660 0.020 2 125 12 12 GLY HA3 H 3.660 0.020 2 126 12 12 GLY C C 174.850 0.400 1 127 12 12 GLY CA C 44.450 0.400 1 128 12 12 GLY N N 104.410 0.400 1 129 14 14 CYS HA H 4.250 0.020 1 130 14 14 CYS HB2 H 3.800 0.020 2 131 14 14 CYS HB3 H 3.800 0.020 2 132 14 14 CYS C C 172.410 0.400 1 133 14 14 CYS CA C 59.750 0.400 1 134 14 14 CYS CB C 39.130 0.400 1 135 15 15 PHE H H 7.960 0.020 1 136 15 15 PHE HA H 4.380 0.020 1 137 15 15 PHE HB2 H 2.400 0.020 2 138 15 15 PHE HB3 H 3.250 0.020 2 139 15 15 PHE HD1 H 7.000 0.020 1 140 15 15 PHE HD2 H 7.000 0.020 1 141 15 15 PHE HE1 H 7.128 0.020 1 142 15 15 PHE HE2 H 7.128 0.020 1 143 15 15 PHE HZ H 7.070 0.020 1 144 15 15 PHE C C 174.300 0.400 1 145 15 15 PHE CA C 56.830 0.400 1 146 15 15 PHE CB C 39.440 0.400 1 147 15 15 PHE N N 116.000 0.400 1 148 16 16 ALA H H 7.800 0.020 1 149 16 16 ALA HA H 4.320 0.020 1 150 16 16 ALA HB H 1.000 0.020 1 151 16 16 ALA C C 174.300 0.400 1 152 16 16 ALA CA C 50.130 0.400 1 153 16 16 ALA CB C 19.180 0.400 1 154 16 16 ALA N N 125.630 0.400 1 155 17 17 PHE H H 7.330 0.020 1 156 17 17 PHE HA H 4.390 0.020 1 157 17 17 PHE HB2 H 2.634 0.020 2 158 17 17 PHE HB3 H 2.704 0.020 2 159 17 17 PHE HD1 H 6.952 0.020 1 160 17 17 PHE HD2 H 6.952 0.020 1 161 17 17 PHE HE1 H 7.142 0.020 1 162 17 17 PHE HE2 H 7.142 0.020 1 163 17 17 PHE HZ H 7.060 0.020 1 164 17 17 PHE C C 175.310 0.400 1 165 17 17 PHE CA C 57.160 0.400 1 166 17 17 PHE CB C 39.380 0.400 1 167 17 17 PHE N N 116.330 0.400 1 168 18 18 VAL H H 8.680 0.020 1 169 18 18 VAL HA H 4.475 0.020 1 170 18 18 VAL HB H 1.951 0.020 1 171 18 18 VAL HG1 H 0.658 0.020 2 172 18 18 VAL HG2 H 0.751 0.020 2 173 18 18 VAL C C 173.590 0.400 1 174 18 18 VAL CA C 58.900 0.400 1 175 18 18 VAL CB C 33.900 0.400 1 176 18 18 VAL N N 122.890 0.400 1 177 19 19 PRO HA H 4.275 0.020 1 178 19 19 PRO HB2 H 1.816 0.020 2 179 19 19 PRO HB3 H 2.118 0.020 2 180 19 19 PRO HG2 H 2.007 0.020 2 181 19 19 PRO HG3 H 2.025 0.020 2 182 19 19 PRO HD2 H 3.570 0.020 2 183 19 19 PRO HD3 H 3.595 0.020 2 184 19 19 PRO C C 176.940 0.400 1 185 19 19 PRO CA C 64.060 0.400 1 186 19 19 PRO CB C 31.710 0.400 1 187 19 19 PRO CG C 27.370 0.400 1 188 19 19 PRO CD C 51.160 0.400 1 189 20 20 SER H H 8.390 0.020 1 190 20 20 SER HA H 4.780 0.020 1 191 20 20 SER HB2 H 2.740 0.020 2 192 20 20 SER HB3 H 3.450 0.020 2 193 20 20 SER C C 170.900 0.400 1 194 20 20 SER CA C 57.450 0.400 1 195 20 20 SER CB C 67.910 0.400 1 196 20 20 SER N N 120.230 0.400 1 197 21 21 TYR H H 9.020 0.020 1 198 21 21 TYR HA H 5.600 0.020 1 199 21 21 TYR HB2 H 2.430 0.020 2 200 21 21 TYR HB3 H 2.640 0.020 2 201 21 21 TYR HD1 H 6.480 0.020 1 202 21 21 TYR HD2 H 6.480 0.020 1 203 21 21 TYR HE1 H 6.670 0.020 1 204 21 21 TYR HE2 H 6.670 0.020 1 205 21 21 TYR C C 173.770 0.400 1 206 21 21 TYR CA C 57.740 0.400 1 207 21 21 TYR CB C 42.660 0.400 1 208 21 21 TYR N N 118.220 0.400 1 209 22 22 TYR H H 9.410 0.020 1 210 22 22 TYR HA H 5.110 0.020 1 211 22 22 TYR HB2 H 2.510 0.020 2 212 22 22 TYR HB3 H 2.710 0.020 2 213 22 22 TYR HD1 H 6.771 0.020 1 214 22 22 TYR HD2 H 6.771 0.020 1 215 22 22 TYR HE1 H 6.457 0.020 1 216 22 22 TYR HE2 H 6.457 0.020 1 217 22 22 TYR C C 172.610 0.400 1 218 22 22 TYR CA C 55.380 0.400 1 219 22 22 TYR CB C 41.550 0.400 1 220 22 22 TYR N N 119.260 0.400 1 221 23 23 TYR H H 10.190 0.020 1 222 23 23 TYR HA H 4.382 0.020 1 223 23 23 TYR HB2 H 2.660 0.020 2 224 23 23 TYR HB3 H 3.200 0.020 2 225 23 23 TYR HD1 H 7.141 0.020 1 226 23 23 TYR HD2 H 7.141 0.020 1 227 23 23 TYR HE1 H 7.060 0.020 1 228 23 23 TYR HE2 H 7.060 0.020 1 229 23 23 TYR C C 173.250 0.400 1 230 23 23 TYR CA C 58.360 0.400 1 231 23 23 TYR CB C 39.570 0.400 1 232 23 23 TYR N N 123.200 0.400 1 233 24 24 ASN H H 7.890 0.020 1 234 24 24 ASN HA H 4.550 0.020 1 235 24 24 ASN HB2 H 1.830 0.020 2 236 24 24 ASN HB3 H 3.020 0.020 2 237 24 24 ASN C C 174.000 0.400 1 238 24 24 ASN CA C 51.360 0.400 1 239 24 24 ASN CB C 40.040 0.400 1 240 24 24 ASN N N 126.280 0.400 1 241 25 25 GLN H H 8.440 0.020 1 242 25 25 GLN HA H 3.691 0.020 1 243 25 25 GLN HB2 H 1.655 0.020 2 244 25 25 GLN HB3 H 1.990 0.020 2 245 25 25 GLN HG2 H 1.126 0.020 2 246 25 25 GLN HG3 H 1.145 0.020 2 247 25 25 GLN HE21 H 6.587 0.020 2 248 25 25 GLN HE22 H 7.132 0.020 2 249 25 25 GLN C C 175.670 0.400 1 250 25 25 GLN CA C 57.480 0.400 1 251 25 25 GLN CB C 28.120 0.400 1 252 25 25 GLN CG C 31.940 0.400 1 253 25 25 GLN N N 122.760 0.400 1 254 25 25 GLN NE2 N 111.100 0.400 1 255 26 26 TYR H H 7.810 0.020 1 256 26 26 TYR HA H 4.160 0.020 1 257 26 26 TYR HB2 H 2.896 0.020 2 258 26 26 TYR HB3 H 2.965 0.020 2 259 26 26 TYR HD1 H 7.049 0.020 1 260 26 26 TYR HD2 H 7.049 0.020 1 261 26 26 TYR HE1 H 6.685 0.020 1 262 26 26 TYR HE2 H 6.685 0.020 1 263 26 26 TYR C C 176.520 0.400 1 264 26 26 TYR CA C 60.170 0.400 1 265 26 26 TYR CB C 36.880 0.400 1 266 26 26 TYR N N 119.190 0.400 1 267 27 27 SER H H 7.350 0.020 1 268 27 27 SER HA H 4.330 0.020 1 269 27 27 SER HB2 H 3.520 0.020 2 270 27 27 SER HB3 H 3.730 0.020 2 271 27 27 SER C C 174.830 0.400 1 272 27 27 SER CA C 57.490 0.400 1 273 27 27 SER CB C 64.640 0.400 1 274 27 27 SER N N 109.600 0.400 1 275 28 28 ASN H H 7.930 0.020 1 276 28 28 ASN HA H 4.060 0.020 1 277 28 28 ASN HB2 H 2.380 0.020 2 278 28 28 ASN HB3 H 3.230 0.020 2 279 28 28 ASN HD21 H 7.011 0.020 2 280 28 28 ASN HD22 H 7.522 0.020 2 281 28 28 ASN C C 173.040 0.400 1 282 28 28 ASN CA C 53.830 0.400 1 283 28 28 ASN CB C 37.400 0.400 1 284 28 28 ASN N N 119.830 0.400 1 285 28 28 ASN ND2 N 112.000 0.400 1 286 29 29 THR H H 6.990 0.020 1 287 29 29 THR HA H 4.441 0.020 1 288 29 29 THR HB H 3.887 0.020 1 289 29 29 THR HG2 H 0.976 0.020 1 290 29 29 THR C C 172.980 0.400 1 291 29 29 THR CA C 58.920 0.400 1 292 29 29 THR CB C 73.260 0.400 1 293 29 29 THR CG2 C 22.280 0.400 1 294 29 29 THR N N 103.070 0.400 1 295 30 30 CYS H H 8.954 0.020 1 296 30 30 CYS HA H 5.462 0.020 1 297 30 30 CYS HB2 H 2.320 0.020 2 298 30 30 CYS HB3 H 3.380 0.020 2 299 30 30 CYS C C 173.320 0.400 1 300 30 30 CYS CA C 57.750 0.400 1 301 30 30 CYS CB C 50.680 0.400 1 302 30 30 CYS N N 118.340 0.400 1 303 31 31 HIS H H 9.010 0.020 1 304 31 31 HIS HA H 4.780 0.020 1 305 31 31 HIS HB2 H 2.430 0.020 2 306 31 31 HIS HB3 H 2.980 0.020 2 307 31 31 HIS HD2 H 6.825 0.020 1 308 31 31 HIS C C 172.790 0.400 1 309 31 31 HIS CA C 53.530 0.400 1 310 31 31 HIS CB C 33.040 0.400 1 311 31 31 HIS N N 118.930 0.400 1 312 32 32 SER H H 8.740 0.020 1 313 32 32 SER HA H 4.700 0.020 1 314 32 32 SER HB2 H 3.610 0.020 2 315 32 32 SER HB3 H 3.740 0.020 2 316 32 32 SER C C 174.930 0.400 1 317 32 32 SER CA C 57.980 0.400 1 318 32 32 SER CB C 64.440 0.400 1 319 32 32 SER N N 117.600 0.400 1 320 33 33 PHE H H 8.830 0.020 1 321 33 33 PHE HA H 4.790 0.020 1 322 33 33 PHE HB2 H 2.990 0.020 2 323 33 33 PHE HB3 H 3.350 0.020 2 324 33 33 PHE HD1 H 6.930 0.020 1 325 33 33 PHE HD2 H 6.930 0.020 1 326 33 33 PHE HE1 H 7.030 0.020 1 327 33 33 PHE HE2 H 7.030 0.020 1 328 33 33 PHE HZ H 6.812 0.020 1 329 33 33 PHE C C 171.810 0.400 1 330 33 33 PHE CA C 56.200 0.400 1 331 33 33 PHE CB C 40.230 0.400 1 332 33 33 PHE N N 120.690 0.400 1 333 34 34 THR H H 8.400 0.020 1 334 34 34 THR HA H 3.965 0.020 1 335 34 34 THR HB H 3.737 0.020 1 336 34 34 THR HG2 H 0.768 0.020 1 337 34 34 THR C C 172.600 0.400 1 338 34 34 THR CA C 61.980 0.400 1 339 34 34 THR CB C 68.530 0.400 1 340 34 34 THR CG2 C 22.800 0.400 1 341 34 34 THR N N 116.650 0.400 1 342 35 35 TYR H H 8.010 0.020 1 343 35 35 TYR HA H 4.500 0.020 1 344 35 35 TYR HB2 H 2.260 0.020 2 345 35 35 TYR HB3 H 2.576 0.020 2 346 35 35 TYR HD1 H 7.050 0.020 1 347 35 35 TYR HD2 H 7.050 0.020 1 348 35 35 TYR HE1 H 7.180 0.020 1 349 35 35 TYR HE2 H 7.180 0.020 1 350 35 35 TYR C C 174.200 0.400 1 351 35 35 TYR CA C 55.130 0.400 1 352 35 35 TYR CB C 39.650 0.400 1 353 35 35 TYR N N 127.790 0.400 1 354 39 39 GLY H H 8.500 0.020 1 355 39 39 GLY HA2 H 3.660 0.020 2 356 39 39 GLY HA3 H 3.910 0.020 2 357 39 39 GLY C C 175.700 0.400 1 358 39 39 GLY CA C 45.370 0.400 1 359 39 39 GLY N N 103.730 0.400 1 360 40 40 GLY H H 8.670 0.020 1 361 40 40 GLY HA2 H 3.850 0.020 2 362 40 40 GLY HA3 H 4.110 0.020 2 363 40 40 GLY C C 173.140 0.400 1 364 40 40 GLY CA C 44.320 0.400 1 365 40 40 GLY N N 110.170 0.400 1 366 41 41 ASN H H 8.790 0.020 1 367 41 41 ASN HA H 4.560 0.020 1 368 41 41 ASN HB2 H 2.700 0.020 2 369 41 41 ASN HB3 H 2.910 0.020 2 370 41 41 ASN C C 173.670 0.400 1 371 41 41 ASN CA C 51.850 0.400 1 372 41 41 ASN CB C 40.230 0.400 1 373 41 41 ASN N N 116.960 0.400 1 374 42 42 ALA H H 7.590 0.020 1 375 42 42 ALA HA H 3.720 0.020 1 376 42 42 ALA HB H 0.570 0.020 1 377 42 42 ALA C C 177.220 0.400 1 378 42 42 ALA CA C 52.810 0.400 1 379 42 42 ALA CB C 17.980 0.400 1 380 42 42 ALA N N 113.290 0.400 1 381 43 43 ASN H H 7.900 0.020 1 382 43 43 ASN HA H 4.700 0.020 1 383 43 43 ASN HB2 H 2.760 0.020 2 384 43 43 ASN HB3 H 3.120 0.020 2 385 43 43 ASN HD21 H 7.860 0.020 2 386 43 43 ASN HD22 H 7.990 0.020 2 387 43 43 ASN C C 173.660 0.400 1 388 43 43 ASN CA C 50.630 0.400 1 389 43 43 ASN CB C 34.840 0.400 1 390 43 43 ASN N N 117.710 0.400 1 391 43 43 ASN ND2 N 107.400 0.400 1 392 44 44 ARG H H 6.860 0.020 1 393 44 44 ARG HA H 4.692 0.020 1 394 44 44 ARG HB2 H 1.198 0.020 2 395 44 44 ARG HB3 H 1.489 0.020 2 396 44 44 ARG HG2 H 0.964 0.020 2 397 44 44 ARG HG3 H 1.110 0.020 2 398 44 44 ARG HD2 H 1.901 0.020 2 399 44 44 ARG HD3 H 2.265 0.020 2 400 44 44 ARG HE H 6.408 0.020 1 401 44 44 ARG C C 173.530 0.400 1 402 44 44 ARG CA C 56.660 0.400 1 403 44 44 ARG CB C 31.450 0.400 1 404 44 44 ARG CG C 27.960 0.400 1 405 44 44 ARG CD C 41.780 0.400 1 406 44 44 ARG N N 120.690 0.400 1 407 44 44 ARG NE N 84.000 0.400 1 408 45 45 PHE H H 9.340 0.020 1 409 45 45 PHE HA H 4.810 0.020 1 410 45 45 PHE HB2 H 2.430 0.020 2 411 45 45 PHE HB3 H 3.220 0.020 2 412 45 45 PHE C C 175.420 0.400 1 413 45 45 PHE CA C 55.670 0.400 1 414 45 45 PHE CB C 43.790 0.400 1 415 45 45 PHE N N 123.690 0.400 1 416 46 46 ARG H H 9.080 0.020 1 417 46 46 ARG HA H 4.397 0.020 1 418 46 46 ARG HB2 H 1.942 0.020 2 419 46 46 ARG HB3 H 1.942 0.020 2 420 46 46 ARG HG2 H 1.629 0.020 2 421 46 46 ARG HG3 H 1.737 0.020 2 422 46 46 ARG HD2 H 3.140 0.020 2 423 46 46 ARG HD3 H 3.191 0.020 2 424 46 46 ARG HE H 7.218 0.020 1 425 46 46 ARG C C 176.560 0.400 1 426 46 46 ARG CA C 58.210 0.400 1 427 46 46 ARG CB C 30.900 0.400 1 428 46 46 ARG CG C 27.510 0.400 1 429 46 46 ARG CD C 42.960 0.400 1 430 46 46 ARG N N 120.920 0.400 1 431 46 46 ARG NE N 83.800 0.400 1 432 47 47 THR H H 7.230 0.020 1 433 47 47 THR HA H 4.660 0.020 1 434 47 47 THR HB H 4.314 0.020 1 435 47 47 THR HG2 H 1.058 0.020 1 436 47 47 THR C C 174.110 0.400 1 437 47 47 THR CA C 58.170 0.400 1 438 47 47 THR CB C 72.380 0.400 1 439 47 47 THR CG2 C 21.440 0.400 1 440 47 47 THR N N 102.800 0.400 1 441 48 48 ILE H H 8.110 0.020 1 442 48 48 ILE HA H 2.901 0.020 1 443 48 48 ILE HB H 0.488 0.020 1 444 48 48 ILE HG12 H 0.662 0.020 2 445 48 48 ILE HG13 H 0.822 0.020 2 446 48 48 ILE HG2 H 0.496 0.020 1 447 48 48 ILE HD1 H 0.528 0.020 1 448 48 48 ILE C C 176.420 0.400 1 449 48 48 ILE CA C 64.000 0.400 1 450 48 48 ILE CB C 37.060 0.400 1 451 48 48 ILE CG1 C 30.400 0.400 1 452 48 48 ILE CG2 C 15.820 0.400 1 453 48 48 ILE CD1 C 13.230 0.400 1 454 48 48 ILE N N 123.200 0.400 1 455 49 49 ASP H H 7.700 0.020 1 456 49 49 ASP HA H 4.130 0.020 1 457 49 49 ASP HB2 H 2.430 0.020 2 458 49 49 ASP HB3 H 2.430 0.020 2 459 49 49 ASP C C 177.740 0.400 1 460 49 49 ASP CA C 56.690 0.400 1 461 49 49 ASP CB C 39.970 0.400 1 462 49 49 ASP N N 119.560 0.400 1 463 50 50 GLU H H 7.410 0.020 1 464 50 50 GLU HA H 3.710 0.020 1 465 50 50 GLU HB2 H 2.045 0.020 2 466 50 50 GLU HB3 H 2.045 0.020 2 467 50 50 GLU HG2 H 2.309 0.020 2 468 50 50 GLU HG3 H 2.309 0.020 2 469 50 50 GLU C C 177.550 0.400 1 470 50 50 GLU CA C 58.550 0.400 1 471 50 50 GLU CB C 29.190 0.400 1 472 50 50 GLU CG C 34.840 0.400 1 473 50 50 GLU N N 117.720 0.400 1 474 51 51 CYS H H 6.760 0.020 1 475 51 51 CYS HA H 1.650 0.020 1 476 51 51 CYS HB2 H 2.501 0.020 2 477 51 51 CYS HB3 H 2.810 0.020 2 478 51 51 CYS C C 175.070 0.400 1 479 51 51 CYS CA C 59.120 0.400 1 480 51 51 CYS CB C 43.000 0.400 1 481 51 51 CYS N N 120.260 0.400 1 482 52 52 ASN H H 8.650 0.020 1 483 52 52 ASN HA H 4.090 0.020 1 484 52 52 ASN HB2 H 2.570 0.020 2 485 52 52 ASN HB3 H 2.570 0.020 2 486 52 52 ASN HD21 H 6.346 0.020 2 487 52 52 ASN HD22 H 7.155 0.020 2 488 52 52 ASN C C 177.820 0.400 1 489 52 52 ASN CA C 55.060 0.400 1 490 52 52 ASN CB C 37.500 0.400 1 491 52 52 ASN N N 120.160 0.400 1 492 52 52 ASN ND2 N 107.600 0.400 1 493 53 53 ARG H H 7.900 0.020 1 494 53 53 ARG HA H 3.770 0.020 1 495 53 53 ARG HB2 H 1.600 0.020 2 496 53 53 ARG HB3 H 1.600 0.020 2 497 53 53 ARG HG2 H 1.481 0.020 2 498 53 53 ARG HG3 H 1.570 0.020 2 499 53 53 ARG HD2 H 2.959 0.020 2 500 53 53 ARG HD3 H 2.959 0.020 2 501 53 53 ARG HE H 7.150 0.020 1 502 53 53 ARG C C 177.360 0.400 1 503 53 53 ARG CA C 58.490 0.400 1 504 53 53 ARG CB C 30.180 0.400 1 505 53 53 ARG CG C 27.460 0.400 1 506 53 53 ARG CD C 43.210 0.400 1 507 53 53 ARG N N 117.000 0.400 1 508 53 53 ARG NE N 84.200 0.400 1 509 54 54 THR H H 7.260 0.020 1 510 54 54 THR HA H 3.838 0.020 1 511 54 54 THR HB H 3.713 0.020 1 512 54 54 THR HG2 H 1.340 0.020 1 513 54 54 THR C C 174.990 0.400 1 514 54 54 THR CA C 65.740 0.400 1 515 54 54 THR CB C 68.870 0.400 1 516 54 54 THR CG2 C 22.050 0.400 1 517 54 54 THR N N 112.080 0.400 1 518 55 55 CYS H H 7.590 0.020 1 519 55 55 CYS HA H 4.400 0.020 1 520 55 55 CYS HB2 H 1.380 0.020 2 521 55 55 CYS HB3 H 1.830 0.020 2 522 55 55 CYS C C 172.940 0.400 1 523 55 55 CYS CA C 54.230 0.400 1 524 55 55 CYS CB C 42.930 0.400 1 525 55 55 CYS N N 112.540 0.400 1 526 56 56 VAL H H 7.280 0.020 1 527 56 56 VAL HA H 3.631 0.020 1 528 56 56 VAL HB H 2.200 0.020 1 529 56 56 VAL HG1 H 0.768 0.020 2 530 56 56 VAL HG2 H 0.842 0.020 2 531 56 56 VAL C C 176.710 0.400 1 532 56 56 VAL CA C 64.540 0.400 1 533 56 56 VAL CB C 30.970 0.400 1 534 56 56 VAL CG1 C 21.000 0.400 1 535 56 56 VAL CG2 C 22.710 0.400 1 536 56 56 VAL N N 119.720 0.400 1 537 57 57 GLY H H 8.020 0.020 1 538 57 57 GLY HA2 H 3.630 0.020 2 539 57 57 GLY HA3 H 3.720 0.020 2 540 57 57 GLY C C 176.890 0.400 1 541 57 57 GLY CA C 44.670 0.400 1 542 57 57 GLY N N 112.970 0.400 1 stop_ save_