data_18153 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of thermomacin ; _BMRB_accession_number 18153 _BMRB_flat_file_name bmr18153.str _Entry_type original _Submission_date 2011-12-20 _Accession_date 2011-12-20 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'The solution structure of Thermomacin' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jung sascha . . 2 Soennichsen Frank D. . 3 Hung Chien-Wen . . 4 Thoely Andreas . . 5 Boidin-Wichlacz Celine . . 6 Gelhaus Christoph . . 7 Podschun Rainer . . 8 Tasiemski Aurelie . . 9 Leippe Matthias . . 10 Groetzinger Joachim . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 282 "13C chemical shifts" 125 "15N chemical shifts" 67 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-02-28 original author . stop_ _Original_release_date 2012-02-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The Macin Family of Antimicrobial Proteins Combines Antimicrobial and Nerve-Repair Activities' _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 Jung sascha . . 2 Soennichsen Frank D. . 3 Hung Chien-Wen . . 4 Thoely Andreas . . 5 Boidin-Wichlacz Celine . . 6 Gelhaus Christoph . . 7 Podschun Rainer . . 8 Tasiemski Aurelie . . 9 Leippe Matthias . . 10 Groetzinger Joachim . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _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 thermomacin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label thermomacin $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 8465.560 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 75 _Mol_residue_sequence ; GCFEDWSRCSPSTASATGVL WRSCDSYCKVCFKADRGECY DSPSLNCPHRLPNNKQCRCI NARTAKDNRNPTCWA ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 CYS 3 PHE 4 GLU 5 ASP 6 TRP 7 SER 8 ARG 9 CYS 10 SER 11 PRO 12 SER 13 THR 14 ALA 15 SER 16 ALA 17 THR 18 GLY 19 VAL 20 LEU 21 TRP 22 ARG 23 SER 24 CYS 25 ASP 26 SER 27 TYR 28 CYS 29 LYS 30 VAL 31 CYS 32 PHE 33 LYS 34 ALA 35 ASP 36 ARG 37 GLY 38 GLU 39 CYS 40 TYR 41 ASP 42 SER 43 PRO 44 SER 45 LEU 46 ASN 47 CYS 48 PRO 49 HIS 50 ARG 51 LEU 52 PRO 53 ASN 54 ASN 55 LYS 56 GLN 57 CYS 58 ARG 59 CYS 60 ILE 61 ASN 62 ALA 63 ARG 64 THR 65 ALA 66 LYS 67 ASP 68 ASN 69 ARG 70 ASN 71 PRO 72 THR 73 CYS 74 TRP 75 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-26 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 2LN8 "The Solution Structure Of Theromacin" 100.00 75 100.00 100.00 3.25e-46 GB ABV56207 "theromacin [Hirudo medicinalis]" 98.67 74 100.00 100.00 2.53e-45 GB ABV56569 "theromacin [Hirudo medicinalis]" 100.00 75 100.00 100.00 3.25e-46 SP A8I0L8 "RecName: Full=Theromacin [Hirudo medicinalis]" 100.00 75 100.00 100.00 3.25e-46 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'medicinal leech' 6421 Eukaryota Metazoa Hirudo medicinalis 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 $entity 'recombinant technology' . Escherichia coli . pET-32a 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 $entity 1 mM '[U-99% 13C; U-99% 15N]' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 'Guntert, Mumenthaler and Wuthrich' . . 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' processing refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '20 mM sodium phosphate' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.02 . M pH 7.4 . pH pressure 1 . atm temperature 300 . 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 1H-15N NOESY' '3D 1H-13C NOESY' 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 thermomacin _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 3 3 PHE H H 9.3330 . 1 2 3 3 PHE HA H 4.3960 . 1 3 3 3 PHE HB2 H 2.8840 . 2 4 3 3 PHE HB3 H 2.7650 . 2 5 3 3 PHE HD2 H 6.8950 . 3 6 3 3 PHE HE2 H 7.2780 . 3 7 3 3 PHE HZ H 7.3480 . 1 8 3 3 PHE CA C 61.8860 . 1 9 3 3 PHE CB C 38.9260 . 1 10 3 3 PHE N N 125.4370 . 1 11 4 4 GLU H H 8.5510 . 1 12 4 4 GLU HA H 3.7420 . 1 13 4 4 GLU HB2 H 2.1540 . 2 14 4 4 GLU HB3 H 1.8040 . 2 15 4 4 GLU HG2 H 2.2560 . 2 16 4 4 GLU HG3 H 2.2550 . 2 17 4 4 GLU CA C 61.0930 . 1 18 4 4 GLU CB C 28.1040 . 1 19 4 4 GLU N N 122.9700 . 1 20 5 5 ASP H H 8.3410 . 1 21 5 5 ASP HA H 4.3240 . 1 22 5 5 ASP HB2 H 2.7110 . 2 23 5 5 ASP HB3 H 2.5680 . 2 24 5 5 ASP CA C 57.1760 . 1 25 5 5 ASP CB C 40.2650 . 1 26 5 5 ASP N N 118.0370 . 1 27 6 6 TRP H H 7.7980 . 1 28 6 6 TRP HA H 4.3180 . 1 29 6 6 TRP HB2 H 3.4210 . 2 30 6 6 TRP HB3 H 3.1470 . 2 31 6 6 TRP HD1 H 7.1170 . 1 32 6 6 TRP HE1 H 9.6620 . 1 33 6 6 TRP HZ2 H 7.2370 . 1 34 6 6 TRP CA C 60.5950 . 1 35 6 6 TRP CB C 29.1090 . 1 36 6 6 TRP N N 122.9700 . 1 37 6 6 TRP NE1 N 132.8360 . 1 38 7 7 SER H H 8.4930 . 1 39 7 7 SER HA H 3.2570 . 1 40 7 7 SER HB2 H 3.5640 . 2 41 7 7 SER HB3 H 3.4850 . 2 42 7 7 SER CA C 61.2320 . 1 43 7 7 SER CB C 62.4970 . 1 44 7 7 SER N N 118.6540 . 1 45 8 8 ARG H H 7.6070 . 1 46 8 8 ARG HA H 4.0170 . 1 47 8 8 ARG HB2 H 1.5250 . 2 48 8 8 ARG HB3 H 1.4060 . 2 49 8 8 ARG CA C 58.3640 . 1 50 8 8 ARG CB C 30.3540 . 1 51 8 8 ARG N N 117.4210 . 1 52 9 9 CYS H H 7.5040 . 1 53 9 9 CYS HA H 4.7050 . 1 54 9 9 CYS HB2 H 3.0250 . 2 55 9 9 CYS HB3 H 2.5460 . 2 56 9 9 CYS CA C 55.9500 . 1 57 9 9 CYS CB C 47.6990 . 1 58 9 9 CYS N N 115.5710 . 1 59 10 10 SER H H 7.1870 . 1 60 10 10 SER HA H 4.6110 . 1 61 10 10 SER HB2 H 3.1500 . 2 62 10 10 SER HB3 H 2.7800 . 2 63 10 10 SER CA C 55.2090 . 1 64 10 10 SER CB C 62.9280 . 1 65 10 10 SER N N 115.5710 . 1 66 16 16 ALA CB C 19.3340 . 1 67 17 17 THR H H 7.8680 . 1 68 17 17 THR HA H 4.2950 . 1 69 17 17 THR CA C 62.2320 . 1 70 17 17 THR CB C 69.5240 . 1 71 17 17 THR N N 107.5550 . 1 72 18 18 GLY H H 8.2070 . 1 73 18 18 GLY HA2 H 4.0900 . 2 74 18 18 GLY HA3 H 3.8650 . 2 75 18 18 GLY CA C 45.5950 . 1 76 18 18 GLY N N 108.1720 . 1 77 19 19 VAL H H 7.8480 . 1 78 19 19 VAL HA H 4.0880 . 1 79 19 19 VAL HB H 2.0380 . 1 80 19 19 VAL HG2 H 0.8580 . 2 81 19 19 VAL CA C 62.5210 . 1 82 19 19 VAL CB C 32.6650 . 1 83 19 19 VAL N N 118.6540 . 1 84 20 20 LEU H H 8.2520 . 1 85 20 20 LEU HA H 4.2930 . 1 86 20 20 LEU HB2 H 1.5890 . 2 87 20 20 LEU HB3 H 1.4870 . 2 88 20 20 LEU CA C 55.3700 . 1 89 20 20 LEU CB C 41.9270 . 1 90 20 20 LEU N N 126.6700 . 1 91 21 21 TRP H H 8.0690 . 1 92 21 21 TRP HA H 4.4270 . 1 93 21 21 TRP HB2 H 3.1420 . 2 94 21 21 TRP HD1 H 7.5380 . 1 95 21 21 TRP HE1 H 9.4600 . 1 96 21 21 TRP HZ2 H 7.3370 . 1 97 21 21 TRP CA C 58.5190 . 1 98 21 21 TRP CB C 29.4680 . 1 99 21 21 TRP N N 124.2030 . 1 100 21 21 TRP NE1 N 132.2190 . 1 101 22 22 ARG H H 7.4030 . 1 102 22 22 ARG HA H 4.1850 . 1 103 22 22 ARG HB2 H 1.5630 . 2 104 22 22 ARG N N 126.0530 . 1 105 23 23 SER H H 8.0570 . 1 106 23 23 SER HA H 3.9630 . 1 107 23 23 SER HB2 H 4.1880 . 2 108 23 23 SER CA C 57.7970 . 1 109 23 23 SER CB C 64.6930 . 1 110 23 23 SER N N 114.9540 . 1 111 24 24 CYS H H 7.8370 . 1 112 24 24 CYS HA H 3.9810 . 1 113 24 24 CYS HB2 H 2.8260 . 2 114 24 24 CYS HB3 H 2.6760 . 2 115 24 24 CYS CA C 58.1810 . 1 116 24 24 CYS CB C 36.5850 . 1 117 24 24 CYS N N 116.8040 . 1 118 25 25 ASP H H 8.6340 . 1 119 25 25 ASP HA H 4.0770 . 1 120 25 25 ASP HB2 H 2.8000 . 2 121 25 25 ASP HB3 H 2.4790 . 2 122 25 25 ASP CA C 59.1730 . 1 123 25 25 ASP CB C 42.8370 . 1 124 25 25 ASP N N 117.4210 . 1 125 26 26 SER H H 7.8130 . 1 126 26 26 SER HA H 4.1010 . 1 127 26 26 SER HB2 H 3.8860 . 2 128 26 26 SER CA C 61.7200 . 1 129 26 26 SER CB C 63.1930 . 1 130 26 26 SER N N 111.2550 . 1 131 27 27 TYR H H 8.6900 . 1 132 27 27 TYR HA H 3.9650 . 1 133 27 27 TYR HB2 H 3.0560 . 2 134 27 27 TYR HB3 H 2.8730 . 2 135 27 27 TYR HD2 H 7.0550 . 3 136 27 27 TYR HE1 H 6.7870 . 3 137 27 27 TYR HE2 H 6.7730 . 3 138 27 27 TYR CA C 60.8580 . 1 139 27 27 TYR CB C 38.8290 . 1 140 27 27 TYR N N 121.7370 . 1 141 28 28 CYS H H 8.5790 . 1 142 28 28 CYS HA H 4.2420 . 1 143 28 28 CYS HB2 H 2.6330 . 2 144 28 28 CYS HB3 H 2.3710 . 2 145 28 28 CYS CA C 58.6280 . 1 146 28 28 CYS CB C 35.1760 . 1 147 28 28 CYS N N 116.8040 . 1 148 29 29 LYS H H 8.2570 . 1 149 29 29 LYS HA H 4.0830 . 1 150 29 29 LYS HB2 H 1.8170 . 2 151 29 29 LYS HG2 H 1.2730 . 2 152 29 29 LYS HD2 H 1.3890 . 2 153 29 29 LYS CA C 60.6310 . 1 154 29 29 LYS CB C 33.4590 . 1 155 29 29 LYS N N 122.9700 . 1 156 30 30 VAL H H 8.6750 . 1 157 30 30 VAL HA H 3.7520 . 1 158 30 30 VAL HB H 1.9830 . 1 159 30 30 VAL HG1 H 0.7310 . 2 160 30 30 VAL HG2 H 0.9880 . 2 161 30 30 VAL CA C 66.0030 . 1 162 30 30 VAL CB C 32.3290 . 1 163 30 30 VAL N N 117.4210 . 1 164 31 31 CYS H H 8.4470 . 1 165 31 31 CYS HA H 4.3530 . 1 166 31 31 CYS HB2 H 2.4570 . 2 167 31 31 CYS HB3 H 1.9160 . 2 168 31 31 CYS CA C 57.3090 . 1 169 31 31 CYS CB C 39.7180 . 1 170 31 31 CYS N N 114.3380 . 1 171 32 32 PHE H H 6.8540 . 1 172 32 32 PHE HA H 4.6550 . 1 173 32 32 PHE HB2 H 3.4770 . 2 174 32 32 PHE HB3 H 2.8200 . 2 175 32 32 PHE HD2 H 7.2500 . 3 176 32 32 PHE HE2 H 7.1170 . 3 177 32 32 PHE CA C 57.4070 . 1 178 32 32 PHE CB C 40.3520 . 1 179 32 32 PHE N N 110.6380 . 1 180 33 33 LYS H H 7.1300 . 1 181 33 33 LYS HA H 4.3320 . 1 182 33 33 LYS HB2 H 2.1110 . 2 183 33 33 LYS HB3 H 1.8810 . 2 184 33 33 LYS HG2 H 1.4430 . 2 185 33 33 LYS HD2 H 1.6800 . 2 186 33 33 LYS CA C 57.0630 . 1 187 33 33 LYS CB C 30.1580 . 1 188 33 33 LYS N N 116.1880 . 1 189 34 34 ALA H H 7.3720 . 1 190 34 34 ALA HB H 1.0400 . 1 191 34 34 ALA CA C 50.2270 . 1 192 34 34 ALA CB C 20.1800 . 1 193 34 34 ALA N N 116.1880 . 1 194 35 35 ASP H H 7.9090 . 1 195 35 35 ASP HA H 4.4760 . 1 196 35 35 ASP HB2 H 2.7740 . 2 197 35 35 ASP HB3 H 2.4060 . 2 198 35 35 ASP CA C 57.6380 . 1 199 35 35 ASP CB C 41.0530 . 1 200 35 35 ASP N N 117.4210 . 1 201 36 36 ARG H H 7.2580 . 1 202 36 36 ARG HA H 4.6470 . 1 203 36 36 ARG HB2 H 2.1540 . 2 204 36 36 ARG HB3 H 1.8930 . 2 205 36 36 ARG HG2 H 1.3100 . 2 206 36 36 ARG HG3 H 1.0990 . 2 207 36 36 ARG CA C 54.7580 . 1 208 36 36 ARG CB C 31.6030 . 1 209 36 36 ARG N N 103.8560 . 1 210 37 37 GLY H H 9.3750 . 1 211 37 37 GLY HA2 H 5.2640 . 2 212 37 37 GLY HA3 H 3.5300 . 2 213 37 37 GLY CA C 45.9520 . 1 214 37 37 GLY N N 107.5170 . 1 215 38 38 GLU H H 9.2460 . 1 216 38 38 GLU HA H 4.6230 . 1 217 38 38 GLU HB2 H 1.8980 . 2 218 38 38 GLU HB3 H 1.7760 . 2 219 38 38 GLU HG2 H 2.0880 . 2 220 38 38 GLU CA C 54.7780 . 1 221 38 38 GLU CB C 33.9740 . 1 222 38 38 GLU N N 125.4370 . 1 223 39 39 CYS HA H 5.4370 . 1 224 39 39 CYS HB2 H 3.0580 . 2 225 39 39 CYS HB3 H 2.5510 . 2 226 39 39 CYS CA C 56.2060 . 1 227 39 39 CYS CB C 44.4110 . 1 228 40 40 TYR H H 8.9790 . 1 229 40 40 TYR HA H 4.9010 . 1 230 40 40 TYR HB2 H 2.9050 . 2 231 40 40 TYR HD2 H 7.0400 . 3 232 40 40 TYR HE2 H 6.5990 . 3 233 40 40 TYR CA C 55.4360 . 1 234 40 40 TYR CB C 41.4740 . 1 235 40 40 TYR N N 126.6700 . 1 236 41 41 ASP H H 8.5740 . 1 237 41 41 ASP HA H 4.5090 . 1 238 41 41 ASP HB2 H 2.5040 . 2 239 41 41 ASP CA C 54.1610 . 1 240 41 41 ASP CB C 41.3440 . 1 241 41 41 ASP N N 123.5870 . 1 242 42 42 SER H H 7.9970 . 1 243 42 42 SER HA H 4.8280 . 1 244 42 42 SER HB2 H 3.8630 . 2 245 42 42 SER HB3 H 3.6010 . 2 246 42 42 SER CA C 55.3110 . 1 247 42 42 SER CB C 63.9710 . 1 248 42 42 SER N N 119.8870 . 1 249 43 43 PRO CA C 64.5620 . 1 250 44 44 SER H H 8.0730 . 1 251 44 44 SER HA H 4.4260 . 1 252 44 44 SER CA C 57.5470 . 1 253 44 44 SER CB C 63.4390 . 1 254 44 44 SER N N 111.2550 . 1 255 45 45 LEU H H 7.8450 . 1 256 45 45 LEU HA H 4.1810 . 1 257 45 45 LEU HB2 H 1.6130 . 2 258 45 45 LEU CA C 55.9590 . 1 259 45 45 LEU CB C 43.1270 . 1 260 45 45 LEU N N 126.0530 . 1 261 48 48 PRO HD2 H 3.7840 . 2 262 48 48 PRO HD3 H 3.9040 . 2 263 48 48 PRO CA C 64.1330 . 1 264 48 48 PRO CB C 31.2530 . 1 265 49 49 HIS H H 7.2690 . 1 266 49 49 HIS HA H 4.4330 . 1 267 49 49 HIS HB2 H 2.9530 . 2 268 49 49 HIS HB3 H 2.7140 . 2 269 49 49 HIS CA C 55.2120 . 1 270 49 49 HIS CB C 32.2020 . 1 271 49 49 HIS N N 117.4210 . 1 272 50 50 ARG CA C 56.3190 . 1 273 50 50 ARG CB C 29.0070 . 1 274 51 51 LEU H H 8.2000 . 1 275 51 51 LEU HA H 4.2590 . 1 276 51 51 LEU HB2 H 1.5200 . 2 277 51 51 LEU HD2 H 0.3790 . 2 278 51 51 LEU CA C 52.0870 . 1 279 51 51 LEU CB C 42.2300 . 1 280 51 51 LEU N N 127.9030 . 1 281 52 52 PRO HA H 4.2910 . 1 282 52 52 PRO HB2 H 2.2810 . 2 283 52 52 PRO HB3 H 1.9950 . 2 284 52 52 PRO HD2 H 3.3600 . 2 285 52 52 PRO HD3 H 2.6080 . 2 286 52 52 PRO CA C 64.0780 . 1 287 52 52 PRO CB C 32.2420 . 1 288 53 53 ASN H H 7.3580 . 1 289 53 53 ASN HA H 4.4840 . 1 290 53 53 ASN HB2 H 3.0570 . 2 291 53 53 ASN HD21 H 7.4020 . 2 292 53 53 ASN HD22 H 7.7360 . 2 293 53 53 ASN CA C 52.4290 . 1 294 53 53 ASN CB C 38.7320 . 1 295 53 53 ASN N N 109.4050 . 1 296 53 53 ASN ND2 N 112.4880 . 1 297 54 54 ASN H H 8.3050 . 1 298 54 54 ASN HA H 5.0250 . 1 299 54 54 ASN HB2 H 3.1510 . 2 300 54 54 ASN HB3 H 2.7190 . 2 301 54 54 ASN HD21 H 6.7930 . 2 302 54 54 ASN HD22 H 7.3180 . 2 303 54 54 ASN CA C 52.4360 . 1 304 54 54 ASN CB C 38.7060 . 1 305 54 54 ASN N N 113.1050 . 1 306 54 54 ASN ND2 N 109.4050 . 1 307 55 55 LYS H H 7.9220 . 1 308 55 55 LYS HA H 4.5330 . 1 309 55 55 LYS HB2 H 1.8050 . 2 310 55 55 LYS HB3 H 1.3430 . 2 311 55 55 LYS HG2 H 1.5280 . 2 312 55 55 LYS CA C 56.7770 . 1 313 55 55 LYS CB C 33.5030 . 1 314 55 55 LYS N N 120.5040 . 1 315 56 56 GLN H H 8.5420 . 1 316 56 56 GLN HA H 4.3270 . 1 317 56 56 GLN HB2 H 1.8900 . 2 318 56 56 GLN HB3 H 1.5310 . 2 319 56 56 GLN HG2 H 2.2260 . 2 320 56 56 GLN HG3 H 2.0930 . 2 321 56 56 GLN HE21 H 7.3360 . 2 322 56 56 GLN HE22 H 8.0180 . 2 323 56 56 GLN CA C 54.4000 . 1 324 56 56 GLN CB C 34.3290 . 1 325 56 56 GLN N N 118.6540 . 1 326 56 56 GLN NE2 N 111.2550 . 1 327 57 57 CYS H H 7.7630 . 1 328 57 57 CYS HA H 4.9700 . 1 329 57 57 CYS HB2 H 3.0610 . 2 330 57 57 CYS HB3 H 2.7950 . 2 331 57 57 CYS CA C 55.2690 . 1 332 57 57 CYS CB C 37.8900 . 1 333 57 57 CYS N N 120.0280 . 1 334 58 58 ARG H H 9.5250 . 1 335 58 58 ARG HA H 4.7970 . 1 336 58 58 ARG HB2 H 1.8150 . 2 337 58 58 ARG HG2 H 1.5700 . 2 338 58 58 ARG HG3 H 1.4790 . 2 339 58 58 ARG HD2 H 2.8430 . 2 340 58 58 ARG HD3 H 2.6430 . 2 341 58 58 ARG CA C 54.3330 . 1 342 58 58 ARG CB C 33.2560 . 1 343 58 58 ARG N N 133.4520 . 1 344 59 59 CYS H H 8.8270 . 1 345 59 59 CYS HA H 5.2570 . 1 346 59 59 CYS HB2 H 2.4630 . 2 347 59 59 CYS CA C 51.5440 . 1 348 59 59 CYS CB C 34.2270 . 1 349 59 59 CYS N N 118.6540 . 1 350 60 60 ILE H H 8.6440 . 1 351 60 60 ILE HA H 4.1950 . 1 352 60 60 ILE HB H 1.7960 . 1 353 60 60 ILE HG12 H 1.3110 . 2 354 60 60 ILE HG13 H 1.1420 . 2 355 60 60 ILE HG2 H 0.8500 . 1 356 60 60 ILE HD1 H 0.6130 . 1 357 60 60 ILE CA C 58.6710 . 1 358 60 60 ILE CB C 36.9660 . 1 359 60 60 ILE N N 126.6700 . 1 360 61 61 ASN H H 9.2020 . 1 361 61 61 ASN HA H 4.2730 . 1 362 61 61 ASN HB2 H 3.0470 . 2 363 61 61 ASN HB3 H 2.6540 . 2 364 61 61 ASN HD21 H 6.7640 . 2 365 61 61 ASN HD22 H 7.7070 . 2 366 61 61 ASN CA C 53.5640 . 1 367 61 61 ASN CB C 35.9570 . 1 368 61 61 ASN N N 128.5200 . 1 369 61 61 ASN ND2 N 109.4050 . 1 370 62 62 ALA H H 8.1030 . 1 371 62 62 ALA HA H 3.6590 . 1 372 62 62 ALA HB H 1.2950 . 1 373 62 62 ALA CA C 54.0560 . 1 374 62 62 ALA CB C 19.9660 . 1 375 62 62 ALA N N 118.0370 . 1 376 63 63 ARG H H 7.7530 . 1 377 63 63 ARG HA H 4.4520 . 1 378 63 63 ARG HB2 H 1.9450 . 2 379 63 63 ARG HB3 H 1.6890 . 2 380 63 63 ARG HG2 H 2.1120 . 2 381 63 63 ARG HG3 H 1.5060 . 2 382 63 63 ARG HD2 H 3.1550 . 2 383 63 63 ARG CA C 57.0050 . 1 384 63 63 ARG CB C 32.8360 . 1 385 63 63 ARG N N 122.3540 . 1 386 64 64 THR H H 7.9540 . 1 387 64 64 THR HA H 4.6940 . 1 388 64 64 THR HB H 4.3770 . 1 389 64 64 THR HG2 H 1.0110 . 1 390 64 64 THR CA C 59.8440 . 1 391 64 64 THR CB C 72.1030 . 1 392 64 64 THR N N 108.1720 . 1 393 65 65 ALA H H 8.1000 . 1 394 65 65 ALA HA H 4.4880 . 1 395 65 65 ALA HB H 1.4320 . 1 396 65 65 ALA CA C 51.7830 . 1 397 65 65 ALA CB C 19.3870 . 1 398 65 65 ALA N N 122.9700 . 1 399 66 66 LYS H H 8.4130 . 1 400 66 66 LYS HA H 2.8550 . 1 401 66 66 LYS HB2 H 1.4360 . 2 402 66 66 LYS HG2 H 0.8810 . 2 403 66 66 LYS HG3 H 0.4350 . 2 404 66 66 LYS HE2 H 2.7960 . 2 405 66 66 LYS CA C 57.6230 . 1 406 66 66 LYS CB C 32.0990 . 1 407 66 66 LYS N N 124.2030 . 1 408 67 67 ASP H H 7.8810 . 1 409 67 67 ASP HA H 4.4780 . 1 410 67 67 ASP HB2 H 3.0180 . 2 411 67 67 ASP HB3 H 2.6320 . 2 412 67 67 ASP CA C 54.6130 . 1 413 67 67 ASP CB C 40.4900 . 1 414 67 67 ASP N N 126.0530 . 1 415 68 68 ASN H H 8.2570 . 1 416 68 68 ASN HA H 4.5880 . 1 417 68 68 ASN HB2 H 2.8080 . 2 418 68 68 ASN HB3 H 2.7940 . 2 419 68 68 ASN CA C 54.5760 . 1 420 68 68 ASN CB C 38.7130 . 1 421 68 68 ASN N N 125.4370 . 1 422 69 69 ARG H H 8.3060 . 1 423 69 69 ARG HA H 4.3460 . 1 424 69 69 ARG HB2 H 1.9420 . 2 425 69 69 ARG HG3 H 1.6850 . 2 426 69 69 ARG HD2 H 3.1900 . 2 427 69 69 ARG CA C 56.7950 . 1 428 69 69 ARG CB C 30.5040 . 1 429 69 69 ARG N N 118.0370 . 1 430 70 70 ASN H H 7.2910 . 1 431 70 70 ASN HA H 4.9260 . 1 432 70 70 ASN HB2 H 3.0050 . 2 433 70 70 ASN HB3 H 2.5290 . 2 434 70 70 ASN HD21 H 6.9250 . 2 435 70 70 ASN HD22 H 8.0590 . 2 436 70 70 ASN CA C 49.6870 . 1 437 70 70 ASN CB C 39.8060 . 1 438 70 70 ASN N N 119.2710 . 1 439 70 70 ASN ND2 N 112.4880 . 1 440 71 71 PRO HB2 H 1.8710 . 2 441 71 71 PRO HB3 H 1.7040 . 2 442 71 71 PRO HD2 H 3.9300 . 2 443 71 71 PRO HD3 H 3.7390 . 2 444 71 71 PRO CA C 64.1600 . 1 445 72 72 THR H H 7.9290 . 1 446 72 72 THR HA H 4.1790 . 1 447 72 72 THR HB H 4.1070 . 1 448 72 72 THR HG2 H 1.2080 . 1 449 72 72 THR CA C 64.3520 . 1 450 72 72 THR CB C 68.6620 . 1 451 72 72 THR N N 107.5550 . 1 452 73 73 CYS H H 8.1370 . 1 453 73 73 CYS HB2 H 3.1340 . 2 454 73 73 CYS HB3 H 2.7780 . 2 455 73 73 CYS CA C 54.9730 . 1 456 73 73 CYS CB C 40.4860 . 1 457 73 73 CYS N N 117.4210 . 1 458 74 74 TRP H H 7.3110 . 1 459 74 74 TRP HA H 4.6630 . 1 460 74 74 TRP HB2 H 3.3910 . 2 461 74 74 TRP HB3 H 3.2270 . 2 462 74 74 TRP HD1 H 7.1250 . 1 463 74 74 TRP HE1 H 9.8970 . 1 464 74 74 TRP HZ2 H 7.3230 . 1 465 74 74 TRP CA C 56.9110 . 1 466 74 74 TRP CB C 29.5040 . 1 467 74 74 TRP N N 121.1200 . 1 468 74 74 TRP NE1 N 130.9860 . 1 469 75 75 ALA H H 7.9000 . 1 470 75 75 ALA HA H 4.1580 . 1 471 75 75 ALA HB H 1.2870 . 1 472 75 75 ALA CA C 53.9370 . 1 473 75 75 ALA CB C 20.2340 . 1 474 75 75 ALA N N 131.7710 . 1 stop_ save_