data_11063 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for KP-PmrD ; _BMRB_accession_number 11063 _BMRB_flat_file_name bmr11063.str _Entry_type original _Submission_date 2008-12-30 _Accession_date 2009-01-04 _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 Luo Shih-Chi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 416 "13C chemical shifts" 330 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-01-12 original author . stop_ _Original_release_date 2010-01-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural characterization of PmrD, which connects the PhoPQ and PmrAB two-component signal-transduction systems ; _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 Luo Shih-Chi . . 2 Chen Chinpan . . stop_ _Journal_abbreviation . _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 'Polymyxin b resistant protein D' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Polymyxin b resistant protein D' $PmrD 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_PmrD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PmrD _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; MEWWVKKVQDNASASLCRVV LQSGALEMIAEIEACRLRLR EGDKLTPLADARYCLNNNPT QTLKIRNATHYSSERWTNAD KLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 TRP 4 TRP 5 VAL 6 LYS 7 LYS 8 VAL 9 GLN 10 ASP 11 ASN 12 ALA 13 SER 14 ALA 15 SER 16 LEU 17 CYS 18 ARG 19 VAL 20 VAL 21 LEU 22 GLN 23 SER 24 GLY 25 ALA 26 LEU 27 GLU 28 MET 29 ILE 30 ALA 31 GLU 32 ILE 33 GLU 34 ALA 35 CYS 36 ARG 37 LEU 38 ARG 39 LEU 40 ARG 41 GLU 42 GLY 43 ASP 44 LYS 45 LEU 46 THR 47 PRO 48 LEU 49 ALA 50 ASP 51 ALA 52 ARG 53 TYR 54 CYS 55 LEU 56 ASN 57 ASN 58 ASN 59 PRO 60 THR 61 GLN 62 THR 63 LEU 64 LYS 65 ILE 66 ARG 67 ASN 68 ALA 69 THR 70 HIS 71 TYR 72 SER 73 SER 74 GLU 75 ARG 76 TRP 77 THR 78 ASN 79 ALA 80 ASP 81 LYS 82 LEU 83 GLU 84 HIS 85 HIS 86 HIS 87 HIS 88 HIS 89 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-29 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 2RQX "Solution Nmr Structure Of Pmrd From Klebsiella Pneumoniae" 100.00 89 100.00 100.00 2.36e-58 DBJ BAH64168 "polymyxin B resistance protein [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" 91.01 81 100.00 100.00 6.50e-52 EMBL CCI77623 "unnamed protein product [Klebsiella pneumoniae subsp. rhinoscleromatis SB3432]" 91.01 81 98.77 98.77 5.74e-51 EMBL CCM84637 "polymyxin resistance protein B [Klebsiella pneumoniae subsp. pneumoniae ST258-K26BO]" 91.01 81 98.77 98.77 5.74e-51 EMBL CCM87409 "polymyxin resistance protein B [Klebsiella pneumoniae subsp. pneumoniae ST258-K28BO]" 91.01 81 98.77 98.77 5.74e-51 EMBL CCM96230 "polymyxin resistance protein B [Klebsiella pneumoniae subsp. pneumoniae ST512-K30BO]" 91.01 81 98.77 98.77 5.74e-51 EMBL CCN30508 "signal transduction protein PmrD [Klebsiella pneumoniae subsp. pneumoniae Ecl8]" 91.01 81 98.77 98.77 5.74e-51 GB ABR77864 "polymyxin resistance protein B [Klebsiella pneumoniae subsp. pneumoniae MGH 78578]" 91.01 81 98.77 98.77 5.74e-51 GB AEJ98926 "signal transduction protein PmrD [Klebsiella pneumoniae KCTC 2242]" 91.01 81 98.77 98.77 5.74e-51 GB AEW62201 "polymyxin resistance protein B [Klebsiella pneumoniae subsp. pneumoniae HS11286]" 91.01 81 98.77 98.77 5.74e-51 GB AFQ65083 "polymyxin resistance protein B [Klebsiella pneumoniae subsp. pneumoniae 1084]" 85.39 78 100.00 100.00 1.68e-47 GB AGT23550 "polymyxin resistance protein B [Klebsiella pneumoniae JM45]" 91.01 81 98.77 98.77 5.74e-51 REF WP_004141189 "MULTISPECIES: histidine kinase [Enterobacteriaceae]" 91.01 81 98.77 98.77 5.74e-51 REF WP_004157936 "histidine kinase [Klebsiella pneumoniae]" 85.39 78 98.68 98.68 1.50e-46 REF WP_014907299 "histidine kinase [Klebsiella pneumoniae]" 85.39 78 100.00 100.00 1.68e-47 REF WP_015874957 "MULTISPECIES: histidine kinase [Enterobacteriaceae]" 91.01 81 100.00 100.00 6.50e-52 REF WP_023284006 "MULTISPECIES: polymyxin resistance protein B [Enterobacteriaceae]" 91.01 81 97.53 97.53 3.70e-50 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $PmrD 'Klebsiella pneumoniae' 484021 Bacteria . Klebsiella pneumoniae NTUH-K2044 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $PmrD 'recombinant technology' . Escherichia coli BL21(DE3) plasmid 'pET 29b(+)' 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 $PmrD 0.4 mM '[U-95% 13C; U-90% 15N]' 'sodium phosphate' 50 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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 pH 6.0 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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' 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 'Polymyxin b resistant protein D' _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 MET HA H 3.910 0.02 1 2 1 1 MET HB2 H 1.800 0.02 2 3 1 1 MET HB3 H 1.880 0.02 2 4 1 1 MET HE H 2.070 0.02 1 5 1 1 MET HG2 H 2.010 0.02 2 6 1 1 MET HG3 H 2.070 0.02 2 7 1 1 MET C C 171.111 0.1 1 8 1 1 MET CA C 55.000 0.1 1 9 1 1 MET CB C 33.000 0.1 1 10 1 1 MET CE C 17.000 0.1 1 11 1 1 MET CG C 30.300 0.1 1 12 2 2 GLU H H 8.290 0.02 1 13 2 2 GLU HA H 4.780 0.02 1 14 2 2 GLU HB2 H 1.590 0.02 2 15 2 2 GLU HB3 H 1.750 0.02 2 16 2 2 GLU HG2 H 2.080 0.02 2 17 2 2 GLU HG3 H 2.250 0.02 2 18 2 2 GLU C C 174.240 0.1 1 19 2 2 GLU CA C 54.600 0.1 1 20 2 2 GLU CB C 31.600 0.1 1 21 2 2 GLU CG C 36.100 0.1 1 22 2 2 GLU N N 121.050 0.2 1 23 3 3 TRP H H 8.350 0.02 1 24 3 3 TRP HA H 5.030 0.02 1 25 3 3 TRP HB2 H 2.630 0.02 2 26 3 3 TRP HB3 H 3.070 0.02 2 27 3 3 TRP C C 174.490 0.1 1 28 3 3 TRP CA C 55.400 0.1 1 29 3 3 TRP CB C 34.650 0.1 1 30 3 3 TRP N N 119.460 0.2 1 31 4 4 TRP H H 9.580 0.02 1 32 4 4 TRP HA H 5.580 0.02 1 33 4 4 TRP HB2 H 3.090 0.02 2 34 4 4 TRP HB3 H 3.230 0.02 2 35 4 4 TRP C C 176.880 0.1 1 36 4 4 TRP CA C 56.160 0.1 1 37 4 4 TRP CB C 31.800 0.1 1 38 4 4 TRP N N 121.340 0.2 1 39 5 5 VAL H H 9.370 0.02 1 40 5 5 VAL HA H 4.000 0.02 1 41 5 5 VAL HB H 2.350 0.02 1 42 5 5 VAL HG1 H 0.750 0.02 2 43 5 5 VAL HG2 H 0.574 0.02 2 44 5 5 VAL C C 175.800 0.1 1 45 5 5 VAL CA C 63.700 0.1 1 46 5 5 VAL CB C 31.000 0.1 1 47 5 5 VAL CG1 C 21.700 0.1 1 48 5 5 VAL CG2 C 22.280 0.1 1 49 5 5 VAL N N 122.280 0.2 1 50 6 6 LYS H H 9.490 0.02 1 51 6 6 LYS HA H 4.460 0.02 1 52 6 6 LYS HB2 H 1.450 0.02 2 53 6 6 LYS HB3 H 1.530 0.02 2 54 6 6 LYS HD2 H 1.420 0.02 2 55 6 6 LYS HD3 H 1.540 0.02 2 56 6 6 LYS HE2 H 2.760 0.02 2 57 6 6 LYS HG2 H 1.230 0.02 2 58 6 6 LYS HG3 H 1.370 0.02 2 59 6 6 LYS C C 175.700 0.1 1 60 6 6 LYS CA C 56.340 0.1 1 61 6 6 LYS CB C 33.900 0.1 1 62 6 6 LYS CD C 28.600 0.1 1 63 6 6 LYS CE C 41.500 0.1 1 64 6 6 LYS CG C 24.500 0.1 1 65 6 6 LYS N N 131.950 0.2 1 66 7 7 LYS H H 7.440 0.02 1 67 7 7 LYS HA H 4.640 0.02 1 68 7 7 LYS HB2 H 1.360 0.02 2 69 7 7 LYS HB3 H 1.610 0.02 2 70 7 7 LYS HD2 H 1.400 0.02 2 71 7 7 LYS HD3 H 1.560 0.02 2 72 7 7 LYS HE2 H 2.800 0.02 2 73 7 7 LYS HG2 H 1.150 0.02 2 74 7 7 LYS HG3 H 1.230 0.02 2 75 7 7 LYS C C 174.220 0.1 1 76 7 7 LYS CA C 55.500 0.1 1 77 7 7 LYS CB C 36.800 0.1 1 78 7 7 LYS CD C 28.900 0.1 1 79 7 7 LYS CE C 41.900 0.1 1 80 7 7 LYS CG C 24.500 0.1 1 81 7 7 LYS N N 115.240 0.2 1 82 8 8 VAL H H 9.090 0.02 1 83 8 8 VAL HA H 4.630 0.02 1 84 8 8 VAL HB H 1.990 0.02 1 85 8 8 VAL HG1 H 0.870 0.02 2 86 8 8 VAL HG2 H 0.710 0.02 2 87 8 8 VAL C C 175.160 0.1 1 88 8 8 VAL CA C 61.400 0.1 1 89 8 8 VAL CB C 34.200 0.1 1 90 8 8 VAL CG1 C 21.000 0.1 1 91 8 8 VAL CG2 C 21.000 0.1 1 92 8 8 VAL N N 122.700 0.2 1 93 9 9 GLN H H 8.950 0.02 1 94 9 9 GLN HA H 4.520 0.02 1 95 9 9 GLN HB2 H 1.950 0.02 2 96 9 9 GLN HB3 H 2.070 0.02 2 97 9 9 GLN HG2 H 2.200 0.02 2 98 9 9 GLN HG3 H 2.200 0.02 2 99 9 9 GLN C C 175.030 0.1 1 100 9 9 GLN CA C 55.720 0.1 1 101 9 9 GLN CB C 30.200 0.1 1 102 9 9 GLN CG C 33.700 0.1 1 103 9 9 GLN N N 126.850 0.2 1 104 10 10 ASP H H 8.690 0.02 1 105 10 10 ASP HA H 4.730 0.02 1 106 10 10 ASP HB2 H 2.640 0.02 2 107 10 10 ASP HB3 H 2.710 0.02 2 108 10 10 ASP C C 175.720 0.1 1 109 10 10 ASP CA C 54.500 0.1 1 110 10 10 ASP CB C 41.700 0.1 1 111 10 10 ASP N N 124.390 0.2 1 112 11 11 ASN H H 8.560 0.02 1 113 11 11 ASN HA H 4.730 0.02 1 114 11 11 ASN HB2 H 2.810 0.02 2 115 11 11 ASN HB3 H 2.870 0.02 2 116 11 11 ASN C C 175.080 0.1 1 117 11 11 ASN CA C 52.800 0.1 1 118 11 11 ASN CB C 38.500 0.1 1 119 11 11 ASN N N 119.520 0.2 1 120 12 12 ALA H H 8.460 0.02 1 121 12 12 ALA HA H 4.260 0.02 1 122 12 12 ALA HB H 1.440 0.02 1 123 12 12 ALA C C 178.280 0.1 1 124 12 12 ALA CA C 53.630 0.1 1 125 12 12 ALA CB C 18.820 0.1 1 126 12 12 ALA N N 124.500 0.2 1 127 13 13 SER H H 8.330 0.02 1 128 13 13 SER HA H 4.460 0.02 1 129 13 13 SER HB2 H 3.900 0.02 2 130 13 13 SER HB3 H 4.010 0.02 2 131 13 13 SER C C 174.350 0.1 1 132 13 13 SER CA C 58.000 0.1 1 133 13 13 SER CB C 63.700 0.1 1 134 13 13 SER N N 113.700 0.2 1 135 14 14 ALA H H 8.230 0.02 1 136 14 14 ALA HA H 4.330 0.02 1 137 14 14 ALA HB H 1.420 0.02 1 138 14 14 ALA C C 177.440 0.1 1 139 14 14 ALA CA C 52.700 0.1 1 140 14 14 ALA CB C 18.270 0.1 1 141 14 14 ALA N N 124.200 0.2 1 142 15 15 SER H H 8.240 0.02 1 143 15 15 SER HA H 4.460 0.02 1 144 15 15 SER HB2 H 3.910 0.02 2 145 15 15 SER HB3 H 4.010 0.02 2 146 15 15 SER C C 173.890 0.1 1 147 15 15 SER CA C 58.700 0.1 1 148 15 15 SER CB C 63.800 0.1 1 149 15 15 SER N N 112.500 0.2 1 150 16 16 LEU H H 7.650 0.02 1 151 16 16 LEU HA H 4.880 0.02 1 152 16 16 LEU HB2 H 1.490 0.02 2 153 16 16 LEU HB3 H 1.530 0.02 2 154 16 16 LEU HD1 H 0.800 0.02 2 155 16 16 LEU HD2 H 0.800 0.02 2 156 16 16 LEU HG H 1.480 0.02 1 157 16 16 LEU C C 175.430 0.1 1 158 16 16 LEU CA C 54.300 0.1 1 159 16 16 LEU CB C 44.300 0.1 1 160 16 16 LEU CD1 C 24.300 0.1 1 161 16 16 LEU CD2 C 24.300 0.1 1 162 16 16 LEU CG C 26.800 0.1 1 163 16 16 LEU N N 122.100 0.2 1 164 17 17 CYS H H 8.850 0.02 1 165 17 17 CYS HA H 4.860 0.02 1 166 17 17 CYS HB2 H 2.870 0.02 2 167 17 17 CYS HB3 H 2.950 0.02 2 168 17 17 CYS C C 172.840 0.1 1 169 17 17 CYS CA C 57.560 0.1 1 170 17 17 CYS CB C 28.910 0.1 1 171 17 17 CYS N N 122.980 0.2 1 172 18 18 ARG H H 8.840 0.02 1 173 18 18 ARG HA H 5.380 0.02 1 174 18 18 ARG HB2 H 1.660 0.02 2 175 18 18 ARG HB3 H 1.750 0.02 2 176 18 18 ARG HD2 H 3.120 0.02 2 177 18 18 ARG HD3 H 3.050 0.02 2 178 18 18 ARG HG2 H 1.510 0.02 2 179 18 18 ARG HG3 H 1.590 0.02 2 180 18 18 ARG C C 175.150 0.1 1 181 18 18 ARG CA C 55.000 0.1 1 182 18 18 ARG CB C 32.700 0.1 1 183 18 18 ARG CD C 43.400 0.1 1 184 18 18 ARG CG C 28.500 0.1 1 185 18 18 ARG N N 127.200 0.2 1 186 19 19 VAL H H 9.090 0.02 1 187 19 19 VAL HA H 5.280 0.02 1 188 19 19 VAL HB H 2.110 0.02 1 189 19 19 VAL HG1 H 0.920 0.02 2 190 19 19 VAL HG2 H 0.680 0.02 2 191 19 19 VAL C C 174.360 0.1 1 192 19 19 VAL CA C 58.520 0.1 1 193 19 19 VAL CB C 35.800 0.1 1 194 19 19 VAL CG1 C 23.100 0.1 1 195 19 19 VAL CG2 C 19.700 0.1 1 196 19 19 VAL N N 116.650 0.2 1 197 20 20 VAL H H 8.450 0.02 1 198 20 20 VAL HA H 4.630 0.02 1 199 20 20 VAL HB H 1.460 0.02 1 200 20 20 VAL HG1 H 0.520 0.02 2 201 20 20 VAL HG2 H 0.090 0.02 2 202 20 20 VAL C C 175.410 0.1 1 203 20 20 VAL CA C 61.500 0.1 1 204 20 20 VAL CB C 32.300 0.1 1 205 20 20 VAL CG1 C 20.880 0.1 1 206 20 20 VAL CG2 C 20.880 0.1 1 207 20 20 VAL N N 121.220 0.2 1 208 21 21 LEU H H 9.320 0.02 1 209 21 21 LEU HA H 5.330 0.02 1 210 21 21 LEU HB2 H 1.170 0.02 2 211 21 21 LEU HB3 H 1.360 0.02 2 212 21 21 LEU HD1 H 0.530 0.02 2 213 21 21 LEU HD2 H -0.160 0.02 2 214 21 21 LEU HG H 1.260 0.02 1 215 21 21 LEU C C 175.390 0.1 1 216 21 21 LEU CA C 52.000 0.1 1 217 21 21 LEU CB C 45.600 0.1 1 218 21 21 LEU CD1 C 24.650 0.1 1 219 21 21 LEU CD2 C 24.650 0.1 1 220 21 21 LEU CG C 26.000 0.1 1 221 21 21 LEU N N 127.730 0.2 1 222 22 22 GLN H H 9.740 0.02 1 223 22 22 GLN HA H 5.780 0.02 1 224 22 22 GLN HB2 H 1.930 0.02 2 225 22 22 GLN HB3 H 1.930 0.02 2 226 22 22 GLN HG2 H 2.370 0.02 2 227 22 22 GLN HG3 H 2.420 0.02 2 228 22 22 GLN C C 175.510 0.1 1 229 22 22 GLN CA C 53.900 0.1 1 230 22 22 GLN CB C 32.870 0.1 1 231 22 22 GLN CG C 33.400 0.1 1 232 22 22 GLN N N 120.870 0.2 1 233 23 23 SER H H 8.800 0.02 1 234 23 23 SER HA H 4.580 0.02 1 235 23 23 SER HB2 H 2.840 0.02 2 236 23 23 SER HB3 H 3.140 0.02 2 237 23 23 SER C C 175.660 0.1 1 238 23 23 SER CA C 57.700 0.1 1 239 23 23 SER CB C 63.000 0.1 1 240 23 23 SER N N 120.990 0.2 1 241 24 24 GLY H H 9.240 0.02 1 242 24 24 GLY HA2 H 3.610 0.02 2 243 24 24 GLY HA3 H 3.950 0.02 2 244 24 24 GLY C C 174.540 0.1 1 245 24 24 GLY CA C 47.000 0.1 1 246 24 24 GLY N N 119.290 0.2 1 247 25 25 ALA H H 8.980 0.02 1 248 25 25 ALA HA H 4.370 0.02 1 249 25 25 ALA HB H 1.430 0.02 1 250 25 25 ALA C C 177.370 0.1 1 251 25 25 ALA CA C 52.200 0.1 1 252 25 25 ALA CB C 18.800 0.1 1 253 25 25 ALA N N 129.840 0.2 1 254 26 26 LEU H H 8.150 0.02 1 255 26 26 LEU HA H 4.550 0.02 1 256 26 26 LEU HB2 H 1.830 0.02 2 257 26 26 LEU HB3 H 1.960 0.02 2 258 26 26 LEU HD1 H 1.010 0.02 2 259 26 26 LEU HD2 H 1.010 0.02 2 260 26 26 LEU HG H 1.750 0.02 1 261 26 26 LEU C C 175.720 0.1 1 262 26 26 LEU CA C 55.400 0.1 1 263 26 26 LEU CB C 43.400 0.1 1 264 26 26 LEU CD1 C 24.000 0.1 1 265 26 26 LEU CD2 C 24.000 0.1 1 266 26 26 LEU CG C 27.000 0.1 1 267 26 26 LEU N N 120.990 0.2 1 268 27 27 GLU H H 8.490 0.02 1 269 27 27 GLU HA H 5.560 0.02 1 270 27 27 GLU HB2 H 1.760 0.02 2 271 27 27 GLU HB3 H 1.890 0.02 2 272 27 27 GLU HG2 H 1.890 0.02 2 273 27 27 GLU HG3 H 2.160 0.02 2 274 27 27 GLU C C 175.720 0.1 1 275 27 27 GLU CA C 54.600 0.1 1 276 27 27 GLU CB C 33.500 0.1 1 277 27 27 GLU CG C 37.000 0.1 1 278 27 27 GLU N N 122.500 0.2 1 279 28 28 MET H H 9.180 0.02 1 280 28 28 MET HA H 5.070 0.02 1 281 28 28 MET HB2 H 1.360 0.02 2 282 28 28 MET HB3 H 1.580 0.02 2 283 28 28 MET HG2 H 1.950 0.02 2 284 28 28 MET HG3 H 2.140 0.02 2 285 28 28 MET C C 174.410 0.1 1 286 28 28 MET CA C 53.700 0.1 1 287 28 28 MET CB C 36.000 0.1 1 288 28 28 MET CG C 31.600 0.1 1 289 28 28 MET N N 121.460 0.2 1 290 29 29 ILE H H 9.050 0.02 1 291 29 29 ILE HA H 4.820 0.02 1 292 29 29 ILE HB H 1.640 0.02 1 293 29 29 ILE HD1 H 0.980 0.02 1 294 29 29 ILE HG12 H 1.200 0.02 1 295 29 29 ILE HG13 H 1.740 0.02 1 296 29 29 ILE HG2 H 0.980 0.02 1 297 29 29 ILE C C 174.700 0.1 1 298 29 29 ILE CA C 60.600 0.1 1 299 29 29 ILE CB C 39.000 0.1 1 300 29 29 ILE CD1 C 14.360 0.1 1 301 29 29 ILE CG1 C 28.800 0.1 1 302 29 29 ILE CG2 C 16.870 0.1 1 303 29 29 ILE N N 122.650 0.2 1 304 30 30 ALA H H 9.290 0.02 1 305 30 30 ALA HA H 5.010 0.02 1 306 30 30 ALA HB H 0.950 0.02 1 307 30 30 ALA C C 175.080 0.1 1 308 30 30 ALA CA C 50.010 0.1 1 309 30 30 ALA CB C 22.800 0.1 1 310 30 30 ALA N N 129.480 0.2 1 311 31 31 GLU H H 8.400 0.02 1 312 31 31 GLU HA H 5.020 0.02 1 313 31 31 GLU HB2 H 1.890 0.02 2 314 31 31 GLU HB3 H 1.890 0.02 2 315 31 31 GLU HG2 H 2.040 0.02 2 316 31 31 GLU HG3 H 2.290 0.02 2 317 31 31 GLU C C 175.230 0.1 1 318 31 31 GLU CA C 54.700 0.1 1 319 31 31 GLU CB C 31.400 0.1 1 320 31 31 GLU CG C 36.830 0.1 1 321 31 31 GLU N N 119.460 0.2 1 322 32 32 ILE H H 8.930 0.02 1 323 32 32 ILE HA H 4.660 0.02 1 324 32 32 ILE HB H 1.870 0.02 1 325 32 32 ILE HD1 H 0.510 0.02 1 326 32 32 ILE HG12 H 1.150 0.02 1 327 32 32 ILE HG13 H 1.270 0.02 1 328 32 32 ILE HG2 H 0.870 0.02 1 329 32 32 ILE C C 175.160 0.1 1 330 32 32 ILE CA C 59.100 0.1 1 331 32 32 ILE CB C 39.330 0.1 1 332 32 32 ILE CD1 C 12.500 0.1 1 333 32 32 ILE CG1 C 27.280 0.1 1 334 32 32 ILE CG2 C 18.260 0.1 1 335 32 32 ILE N N 123.570 0.2 1 336 33 33 GLU H H 8.910 0.02 1 337 33 33 GLU HA H 4.670 0.02 1 338 33 33 GLU HB2 H 1.900 0.02 2 339 33 33 GLU HB3 H 2.030 0.02 2 340 33 33 GLU HG2 H 2.040 0.02 2 341 33 33 GLU HG3 H 2.200 0.02 2 342 33 33 GLU C C 175.070 0.1 1 343 33 33 GLU CA C 55.300 0.1 1 344 33 33 GLU CB C 31.400 0.1 1 345 33 33 GLU CG C 36.280 0.1 1 346 33 33 GLU N N 127.550 0.2 1 347 34 34 ALA H H 8.580 0.02 1 348 34 34 ALA HA H 4.220 0.02 1 349 34 34 ALA HB H 1.380 0.02 1 350 34 34 ALA C C 176.040 0.1 1 351 34 34 ALA CA C 52.760 0.1 1 352 34 34 ALA CB C 19.200 0.1 1 353 34 34 ALA N N 126.790 0.2 1 354 35 35 CYS H H 8.620 0.02 1 355 35 35 CYS HA H 4.550 0.02 1 356 35 35 CYS HB2 H 2.870 0.02 2 357 35 35 CYS HB3 H 3.010 0.02 2 358 35 35 CYS C C 174.670 0.1 1 359 35 35 CYS CA C 58.530 0.1 1 360 35 35 CYS CB C 27.600 0.1 1 361 35 35 CYS N N 118.350 0.2 1 362 36 36 ARG H H 8.900 0.02 1 363 36 36 ARG HA H 4.200 0.02 1 364 36 36 ARG HB2 H 1.880 0.02 2 365 36 36 ARG HB3 H 2.010 0.02 2 366 36 36 ARG HD2 H 3.220 0.02 2 367 36 36 ARG HG2 H 1.630 0.02 2 368 36 36 ARG HG3 H 1.630 0.02 2 369 36 36 ARG C C 175.530 0.1 1 370 36 36 ARG CA C 56.350 0.1 1 371 36 36 ARG CB C 29.260 0.1 1 372 36 36 ARG CD C 43.150 0.1 1 373 36 36 ARG CG C 27.500 0.1 1 374 36 36 ARG N N 122.450 0.2 1 375 37 37 LEU H H 7.700 0.02 1 376 37 37 LEU HA H 4.430 0.02 1 377 37 37 LEU HB2 H 1.310 0.02 2 378 37 37 LEU HB3 H 1.480 0.02 2 379 37 37 LEU HD1 H 0.790 0.02 2 380 37 37 LEU HD2 H 0.790 0.02 2 381 37 37 LEU HG H 1.600 0.02 1 382 37 37 LEU C C 175.500 0.1 1 383 37 37 LEU CA C 54.000 0.1 1 384 37 37 LEU CB C 43.210 0.1 1 385 37 37 LEU CD1 C 23.500 0.1 1 386 37 37 LEU CD2 C 23.500 0.1 1 387 37 37 LEU CG C 26.800 0.1 1 388 37 37 LEU N N 120.400 0.2 1 389 38 38 ARG H H 8.360 0.02 1 390 38 38 ARG HA H 4.450 0.02 1 391 38 38 ARG HB2 H 1.680 0.02 2 392 38 38 ARG HB3 H 1.750 0.02 2 393 38 38 ARG HD2 H 3.180 0.02 2 394 38 38 ARG HG2 H 1.500 0.02 2 395 38 38 ARG HG3 H 1.520 0.02 2 396 38 38 ARG C C 175.250 0.1 1 397 38 38 ARG CA C 54.550 0.1 1 398 38 38 ARG CB C 30.400 0.1 1 399 38 38 ARG CD C 43.300 0.1 1 400 38 38 ARG CG C 26.800 0.1 1 401 38 38 ARG N N 122.500 0.2 1 402 39 39 LEU H H 8.390 0.02 1 403 39 39 LEU HA H 4.470 0.02 1 404 39 39 LEU HB2 H 1.260 0.02 2 405 39 39 LEU HB3 H 1.580 0.02 2 406 39 39 LEU HD1 H 0.730 0.02 2 407 39 39 LEU HD2 H 0.730 0.02 2 408 39 39 LEU HG H 1.610 0.02 1 409 39 39 LEU C C 175.370 0.1 1 410 39 39 LEU CA C 54.100 0.1 1 411 39 39 LEU CB C 43.900 0.1 1 412 39 39 LEU CD1 C 24.900 0.1 1 413 39 39 LEU CD2 C 24.900 0.1 1 414 39 39 LEU CG C 28.100 0.1 1 415 39 39 LEU N N 126.140 0.2 1 416 40 40 ARG H H 9.100 0.02 1 417 40 40 ARG HA H 4.510 0.02 1 418 40 40 ARG HB2 H 1.660 0.02 2 419 40 40 ARG HB3 H 1.750 0.02 2 420 40 40 ARG HD2 H 3.130 0.02 2 421 40 40 ARG HD3 H 3.180 0.02 2 422 40 40 ARG HG2 H 1.500 0.02 2 423 40 40 ARG HG3 H 1.570 0.02 2 424 40 40 ARG C C 175.100 0.1 1 425 40 40 ARG CA C 53.600 0.1 1 426 40 40 ARG CB C 33.600 0.1 1 427 40 40 ARG CD C 43.200 0.1 1 428 40 40 ARG CG C 26.700 0.1 1 429 40 40 ARG N N 120.340 0.2 1 430 41 41 GLU H H 8.730 0.02 1 431 41 41 GLU HA H 3.680 0.02 1 432 41 41 GLU HB2 H 1.910 0.02 2 433 41 41 GLU HB3 H 1.910 0.02 2 434 41 41 GLU HG2 H 2.240 0.02 2 435 41 41 GLU HG3 H 2.340 0.02 2 436 41 41 GLU C C 177.760 0.1 1 437 41 41 GLU CA C 58.290 0.1 1 438 41 41 GLU CB C 28.800 0.1 1 439 41 41 GLU CG C 36.400 0.1 1 440 41 41 GLU N N 120.340 0.2 1 441 42 42 GLY H H 9.450 0.02 1 442 42 42 GLY HA2 H 3.760 0.02 2 443 42 42 GLY HA3 H 4.510 0.02 2 444 42 42 GLY C C 174.790 0.1 1 445 42 42 GLY CA C 44.600 0.1 1 446 42 42 GLY N N 113.900 0.2 1 447 43 43 ASP H H 8.080 0.02 1 448 43 43 ASP HA H 4.890 0.02 1 449 43 43 ASP HB2 H 2.430 0.02 2 450 43 43 ASP HB3 H 2.780 0.02 2 451 43 43 ASP C C 174.200 0.1 1 452 43 43 ASP CA C 55.640 0.1 1 453 43 43 ASP CB C 42.060 0.1 1 454 43 43 ASP N N 121.520 0.2 1 455 44 44 LYS H H 8.490 0.02 1 456 44 44 LYS HA H 4.740 0.02 1 457 44 44 LYS HB2 H 1.350 0.02 2 458 44 44 LYS HB3 H 1.570 0.02 2 459 44 44 LYS HD2 H 1.340 0.02 2 460 44 44 LYS HD3 H 1.580 0.02 2 461 44 44 LYS HE2 H 2.800 0.02 2 462 44 44 LYS HG2 H 1.150 0.02 2 463 44 44 LYS HG3 H 1.230 0.02 2 464 44 44 LYS C C 175.270 0.1 1 465 44 44 LYS CA C 53.300 0.1 1 466 44 44 LYS CB C 35.700 0.1 1 467 44 44 LYS CD C 28.900 0.1 1 468 44 44 LYS CE C 41.900 0.1 1 469 44 44 LYS CG C 24.500 0.1 1 470 44 44 LYS N N 120.500 0.2 1 471 45 45 LEU H H 9.500 0.02 1 472 45 45 LEU HA H 5.370 0.02 1 473 45 45 LEU HB2 H 1.290 0.02 2 474 45 45 LEU HB3 H 1.620 0.02 2 475 45 45 LEU HD1 H 0.490 0.02 2 476 45 45 LEU HD2 H 0.420 0.02 2 477 45 45 LEU HG H 1.380 0.02 1 478 45 45 LEU C C 176.080 0.1 1 479 45 45 LEU CA C 53.340 0.1 1 480 45 45 LEU CB C 43.350 0.1 1 481 45 45 LEU CD1 C 24.800 0.1 1 482 45 45 LEU CD2 C 24.800 0.1 1 483 45 45 LEU CG C 28.000 0.1 1 484 45 45 LEU N N 126.700 0.2 1 485 46 46 THR H H 8.850 0.02 1 486 46 46 THR HA H 5.110 0.02 1 487 46 46 THR HB H 4.090 0.02 1 488 46 46 THR HG2 H 1.280 0.02 1 489 46 46 THR CA C 58.860 0.1 1 490 46 46 THR CB C 71.000 0.1 1 491 46 46 THR CG2 C 21.000 0.1 1 492 46 46 THR N N 118.640 0.2 1 493 47 47 PRO HA H 3.800 0.02 1 494 47 47 PRO HB2 H 1.770 0.02 2 495 47 47 PRO HB3 H 1.930 0.02 2 496 47 47 PRO HG2 H 1.580 0.02 2 497 47 47 PRO C C 176.230 0.1 1 498 47 47 PRO CA C 63.500 0.1 1 499 47 47 PRO CB C 31.800 0.1 1 500 48 48 LEU H H 8.320 0.02 1 501 48 48 LEU HA H 4.520 0.02 1 502 48 48 LEU HB2 H 1.580 0.02 2 503 48 48 LEU HB3 H 1.470 0.02 2 504 48 48 LEU HD1 H 0.790 0.02 2 505 48 48 LEU HD2 H 0.830 0.02 2 506 48 48 LEU HG H 1.540 0.02 1 507 48 48 LEU C C 176.540 0.1 1 508 48 48 LEU CA C 53.600 0.1 1 509 48 48 LEU CB C 43.400 0.1 1 510 48 48 LEU CD1 C 23.000 0.1 1 511 48 48 LEU CD2 C 24.700 0.1 1 512 48 48 LEU CG C 26.800 0.1 1 513 48 48 LEU N N 123.100 0.2 1 514 49 49 ALA H H 7.900 0.02 1 515 49 49 ALA HA H 4.220 0.02 1 516 49 49 ALA HB H 1.380 0.02 1 517 49 49 ALA C C 177.290 0.1 1 518 49 49 ALA CA C 52.700 0.1 1 519 49 49 ALA CB C 19.250 0.1 1 520 49 49 ALA N N 120.640 0.2 1 521 50 50 ASP H H 8.460 0.02 1 522 50 50 ASP HA H 4.350 0.02 1 523 50 50 ASP HB2 H 2.670 0.02 2 524 50 50 ASP HB3 H 2.800 0.02 2 525 50 50 ASP C C 175.530 0.1 1 526 50 50 ASP CA C 54.500 0.1 1 527 50 50 ASP CB C 39.500 0.1 1 528 50 50 ASP N N 117.650 0.2 1 529 51 51 ALA H H 8.280 0.02 1 530 51 51 ALA HA H 4.150 0.02 1 531 51 51 ALA HB H 1.570 0.02 1 532 51 51 ALA C C 176.390 0.1 1 533 51 51 ALA CA C 53.330 0.1 1 534 51 51 ALA CB C 17.300 0.1 1 535 51 51 ALA N N 118.190 0.2 1 536 52 52 ARG H H 7.560 0.02 1 537 52 52 ARG HA H 4.960 0.02 1 538 52 52 ARG HB2 H 1.750 0.02 2 539 52 52 ARG HB3 H 1.920 0.02 2 540 52 52 ARG HD2 H 3.220 0.02 2 541 52 52 ARG HD3 H 3.120 0.02 2 542 52 52 ARG HG2 H 1.510 0.02 2 543 52 52 ARG C C 175.294 0.1 1 544 52 52 ARG CA C 55.500 0.1 1 545 52 52 ARG CB C 32.700 0.1 1 546 52 52 ARG CD C 43.220 0.1 1 547 52 52 ARG CG C 28.400 0.1 1 548 52 52 ARG N N 117.000 0.2 1 549 53 53 TYR H H 9.074 0.02 1 550 53 53 TYR HA H 5.110 0.02 1 551 53 53 TYR HB2 H 2.510 0.02 2 552 53 53 TYR HB3 H 2.630 0.02 2 553 53 53 TYR C C 174.790 0.1 1 554 53 53 TYR CA C 56.560 0.1 1 555 53 53 TYR CB C 42.560 0.1 1 556 53 53 TYR N N 119.580 0.2 1 557 54 54 CYS H H 9.510 0.02 1 558 54 54 CYS HA H 5.570 0.02 1 559 54 54 CYS HB2 H 2.570 0.02 2 560 54 54 CYS HB3 H 3.230 0.02 2 561 54 54 CYS C C 173.260 0.1 1 562 54 54 CYS CA C 54.970 0.1 1 563 54 54 CYS CB C 30.600 0.1 1 564 54 54 CYS N N 116.360 0.2 1 565 55 55 LEU H H 8.300 0.02 1 566 55 55 LEU HA H 4.890 0.02 1 567 55 55 LEU HB2 H 1.060 0.02 2 568 55 55 LEU HB3 H 1.990 0.02 2 569 55 55 LEU HD1 H 0.840 0.02 2 570 55 55 LEU HD2 H 0.790 0.02 2 571 55 55 LEU HG H 1.440 0.02 1 572 55 55 LEU C C 176.200 0.1 1 573 55 55 LEU CA C 54.200 0.1 1 574 55 55 LEU CB C 44.320 0.1 1 575 55 55 LEU CD1 C 26.000 0.1 1 576 55 55 LEU CD2 C 26.000 0.1 1 577 55 55 LEU CG C 27.500 0.1 1 578 55 55 LEU N N 125.970 0.2 1 579 56 56 ASN H H 9.840 0.02 1 580 56 56 ASN HA H 4.300 0.02 1 581 56 56 ASN HB2 H 2.830 0.02 2 582 56 56 ASN HB3 H 2.960 0.02 2 583 56 56 ASN C C 174.270 0.1 1 584 56 56 ASN CA C 54.700 0.1 1 585 56 56 ASN CB C 37.000 0.1 1 586 56 56 ASN N N 126.260 0.2 1 587 57 57 ASN H H 9.640 0.02 1 588 57 57 ASN HA H 4.100 0.02 1 589 57 57 ASN HB2 H 2.830 0.02 2 590 57 57 ASN HB3 H 3.070 0.02 2 591 57 57 ASN C C 173.300 0.1 1 592 57 57 ASN CA C 54.900 0.1 1 593 57 57 ASN CB C 37.900 0.1 1 594 57 57 ASN N N 109.620 0.2 1 595 58 58 ASN H H 7.800 0.02 1 596 58 58 ASN HA H 5.230 0.02 1 597 58 58 ASN HB2 H 2.730 0.02 2 598 58 58 ASN HB3 H 3.330 0.02 2 599 58 58 ASN CA C 49.500 0.1 1 600 58 58 ASN CB C 38.820 0.1 1 601 58 58 ASN N N 118.940 0.2 1 602 59 59 PRO HA H 4.230 0.02 1 603 59 59 PRO HB2 H 2.010 0.02 2 604 59 59 PRO HB3 H 2.300 0.02 2 605 59 59 PRO HD2 H 3.950 0.02 2 606 59 59 PRO HD3 H 4.050 0.02 2 607 59 59 PRO HG2 H 2.000 0.02 2 608 59 59 PRO HG3 H 2.130 0.02 2 609 59 59 PRO C C 176.660 0.1 1 610 59 59 PRO CA C 64.200 0.1 1 611 59 59 PRO CB C 32.000 0.1 1 612 59 59 PRO CD C 51.100 0.1 1 613 59 59 PRO CG C 26.800 0.1 1 614 60 60 THR H H 7.840 0.02 1 615 60 60 THR HA H 4.400 0.02 1 616 60 60 THR HB H 4.420 0.02 1 617 60 60 THR HG2 H 1.260 0.02 1 618 60 60 THR C C 175.140 0.1 1 619 60 60 THR CA C 62.300 0.1 1 620 60 60 THR CB C 69.200 0.1 1 621 60 60 THR CG2 C 21.500 0.1 1 622 60 60 THR N N 106.340 0.2 1 623 61 61 GLN H H 8.040 0.02 1 624 61 61 GLN HA H 4.700 0.02 1 625 61 61 GLN HB2 H 1.990 0.02 2 626 61 61 GLN HB3 H 1.990 0.02 2 627 61 61 GLN HG2 H 2.210 0.02 2 628 61 61 GLN HG3 H 2.310 0.02 2 629 61 61 GLN C C 173.850 0.1 1 630 61 61 GLN CA C 55.300 0.1 1 631 61 61 GLN CB C 29.000 0.1 1 632 61 61 GLN CG C 33.200 0.1 1 633 61 61 GLN N N 125.031 0.2 1 634 62 62 THR H H 7.800 0.02 1 635 62 62 THR HA H 5.430 0.02 1 636 62 62 THR HB H 4.130 0.02 1 637 62 62 THR HG2 H 1.050 0.02 1 638 62 62 THR C C 173.220 0.1 1 639 62 62 THR CA C 59.400 0.1 1 640 62 62 THR CB C 72.300 0.1 1 641 62 62 THR CG2 C 21.600 0.1 1 642 62 62 THR N N 111.380 0.2 1 643 63 63 LEU H H 8.900 0.02 1 644 63 63 LEU HA H 4.820 0.02 1 645 63 63 LEU HB2 H 1.580 0.02 2 646 63 63 LEU HB3 H 1.840 0.02 2 647 63 63 LEU HD1 H 0.740 0.02 2 648 63 63 LEU HD2 H 0.690 0.02 2 649 63 63 LEU HG H 1.570 0.02 1 650 63 63 LEU C C 174.510 0.1 1 651 63 63 LEU CA C 54.900 0.1 1 652 63 63 LEU CB C 44.000 0.1 1 653 63 63 LEU CD1 C 27.000 0.1 1 654 63 63 LEU CD2 C 26.100 0.1 1 655 63 63 LEU CG C 25.800 0.1 1 656 63 63 LEU N N 116.770 0.2 1 657 64 64 LYS H H 8.460 0.02 1 658 64 64 LYS HA H 5.080 0.02 1 659 64 64 LYS HB2 H 1.620 0.02 2 660 64 64 LYS HB3 H 1.840 0.02 2 661 64 64 LYS HD2 H 1.660 0.02 2 662 64 64 LYS HE2 H 2.940 0.02 2 663 64 64 LYS HG2 H 1.360 0.02 2 664 64 64 LYS HG3 H 1.450 0.02 2 665 64 64 LYS C C 175.370 0.1 1 666 64 64 LYS CA C 54.720 0.1 1 667 64 64 LYS CB C 35.800 0.1 1 668 64 64 LYS CD C 29.100 0.1 1 669 64 64 LYS CE C 41.900 0.1 1 670 64 64 LYS CG C 25.300 0.1 1 671 64 64 LYS N N 119.320 0.2 1 672 65 65 ILE H H 8.740 0.02 1 673 65 65 ILE HA H 4.340 0.02 1 674 65 65 ILE HB H 1.590 0.02 1 675 65 65 ILE HD1 H -0.150 0.02 1 676 65 65 ILE HG12 H 1.120 0.02 1 677 65 65 ILE HG2 H 0.460 0.02 1 678 65 65 ILE C C 175.640 0.1 1 679 65 65 ILE CA C 61.000 0.1 1 680 65 65 ILE CB C 38.400 0.1 1 681 65 65 ILE CD1 C 11.840 0.1 1 682 65 65 ILE CG1 C 26.990 0.1 1 683 65 65 ILE CG2 C 17.200 0.1 1 684 65 65 ILE N N 122.630 0.2 1 685 66 66 ARG H H 9.070 0.02 1 686 66 66 ARG HA H 4.400 0.02 1 687 66 66 ARG HB2 H 1.750 0.02 2 688 66 66 ARG HD2 H 3.140 0.02 2 689 66 66 ARG HG2 H 1.580 0.02 2 690 66 66 ARG C C 175.300 0.1 1 691 66 66 ARG CA C 55.900 0.1 1 692 66 66 ARG CB C 32.680 0.1 1 693 66 66 ARG CD C 43.300 0.1 1 694 66 66 ARG CG C 26.700 0.1 1 695 66 66 ARG N N 127.320 0.2 1 696 67 67 ASN HA H 4.544 0.02 1 697 67 67 ASN C C 173.262 0.1 1 698 67 67 ASN CA C 53.099 0.1 1 699 67 67 ASN CB C 39.706 0.1 1 700 68 68 ALA HA H 5.033 0.02 1 701 68 68 ALA HB H 1.120 0.02 1 702 68 68 ALA C C 177.091 0.1 1 703 68 68 ALA CA C 51.974 0.1 1 704 68 68 ALA CB C 20.300 0.1 1 705 69 69 THR H H 8.830 0.02 1 706 69 69 THR HA H 4.560 0.02 1 707 69 69 THR HB H 4.110 0.02 1 708 69 69 THR HG2 H 1.140 0.02 1 709 69 69 THR C C 173.360 0.1 1 710 69 69 THR CA C 60.300 0.1 1 711 69 69 THR CB C 71.200 0.1 1 712 69 69 THR CG2 C 20.500 0.1 1 713 69 69 THR N N 115.300 0.2 1 714 70 70 HIS H H 8.630 0.02 1 715 70 70 HIS HA H 4.800 0.02 1 716 70 70 HIS HB2 H 3.180 0.02 2 717 70 70 HIS HB3 H 3.250 0.02 2 718 70 70 HIS C C 175.040 0.1 1 719 70 70 HIS CA C 57.700 0.1 1 720 70 70 HIS CB C 29.500 0.1 1 721 70 70 HIS N N 122.540 0.2 1 722 71 71 TYR H H 8.410 0.02 1 723 71 71 TYR HA H 4.230 0.02 1 724 71 71 TYR HB2 H 2.650 0.02 2 725 71 71 TYR HB3 H 2.790 0.02 2 726 71 71 TYR CA C 59.100 0.1 1 727 71 71 TYR CB C 39.400 0.1 1 728 71 71 TYR N N 122.570 0.2 1 729 72 72 SER HA H 4.250 0.02 1 730 72 72 SER HB2 H 3.820 0.02 2 731 72 72 SER HB3 H 4.020 0.02 2 732 72 72 SER C C 174.040 0.1 1 733 72 72 SER CA C 57.000 0.1 1 734 72 72 SER CB C 65.000 0.1 1 735 73 73 SER H H 8.970 0.02 1 736 73 73 SER HA H 4.780 0.02 1 737 73 73 SER HB2 H 3.910 0.02 2 738 73 73 SER HB3 H 3.980 0.02 2 739 73 73 SER C C 176.270 0.1 1 740 73 73 SER CA C 60.300 0.1 1 741 73 73 SER CB C 62.800 0.1 1 742 73 73 SER N N 119.460 0.2 1 743 74 74 GLU H H 8.722 0.02 1 744 74 74 GLU HA H 4.090 0.02 1 745 74 74 GLU HB2 H 1.920 0.02 2 746 74 74 GLU HB3 H 1.920 0.02 2 747 74 74 GLU HG2 H 2.240 0.02 2 748 74 74 GLU HG3 H 2.240 0.02 2 749 74 74 GLU C C 177.560 0.1 1 750 74 74 GLU CA C 58.500 0.1 1 751 74 74 GLU CB C 29.000 0.1 1 752 74 74 GLU CG C 35.800 0.1 1 753 74 74 GLU N N 121.690 0.2 1 754 75 75 ARG H H 7.750 0.02 1 755 75 75 ARG HA H 4.140 0.02 1 756 75 75 ARG HB2 H 1.630 0.02 2 757 75 75 ARG HB3 H 1.710 0.02 2 758 75 75 ARG HD2 H 3.130 0.02 2 759 75 75 ARG HG2 H 1.540 0.02 2 760 75 75 ARG C C 177.480 0.1 1 761 75 75 ARG CA C 57.200 0.1 1 762 75 75 ARG CB C 30.200 0.1 1 763 75 75 ARG CD C 43.300 0.1 1 764 75 75 ARG CG C 26.700 0.1 1 765 75 75 ARG N N 118.940 0.2 1 766 76 76 TRP H H 8.180 0.02 1 767 76 76 TRP HA H 4.640 0.02 1 768 76 76 TRP HB2 H 3.220 0.02 2 769 76 76 TRP HB3 H 3.380 0.02 2 770 76 76 TRP C C 176.820 0.1 1 771 76 76 TRP CA C 58.070 0.1 1 772 76 76 TRP CB C 30.320 0.1 1 773 76 76 TRP N N 120.460 0.2 1 774 77 77 THR H H 8.120 0.02 1 775 77 77 THR HA H 4.050 0.02 1 776 77 77 THR HB H 4.190 0.02 1 777 77 77 THR HG2 H 1.210 0.02 1 778 77 77 THR C C 174.630 0.1 1 779 77 77 THR CA C 62.800 0.1 1 780 77 77 THR CB C 69.600 0.1 1 781 77 77 THR CG2 C 21.300 0.1 1 782 77 77 THR N N 112.430 0.2 1 783 78 78 ASN H H 8.040 0.02 1 784 78 78 ASN HA H 4.610 0.02 1 785 78 78 ASN HB2 H 2.710 0.02 2 786 78 78 ASN HB3 H 2.820 0.02 2 787 78 78 ASN C C 175.140 0.1 1 788 78 78 ASN CA C 53.330 0.1 1 789 78 78 ASN CB C 38.340 0.1 1 790 78 78 ASN N N 119.990 0.2 1 791 79 79 ALA H H 8.090 0.02 1 792 79 79 ALA HA H 4.150 0.02 1 793 79 79 ALA HB H 1.300 0.02 1 794 79 79 ALA C C 177.720 0.1 1 795 79 79 ALA CA C 53.230 0.1 1 796 79 79 ALA CB C 18.600 0.1 1 797 79 79 ALA N N 123.740 0.2 1 798 80 80 ASP H H 8.250 0.02 1 799 80 80 ASP HA H 4.460 0.02 1 800 80 80 ASP HB2 H 2.610 0.02 2 801 80 80 ASP HB3 H 2.610 0.02 2 802 80 80 ASP C C 176.540 0.1 1 803 80 80 ASP CA C 54.500 0.1 1 804 80 80 ASP CB C 40.700 0.1 1 805 80 80 ASP N N 118.350 0.2 1 806 81 81 LYS H H 8.050 0.02 1 807 81 81 LYS HA H 4.200 0.02 1 808 81 81 LYS HB2 H 1.820 0.02 2 809 81 81 LYS HB3 H 1.820 0.02 2 810 81 81 LYS HD2 H 1.620 0.02 2 811 81 81 LYS HD3 H 1.620 0.02 2 812 81 81 LYS HE2 H 2.940 0.02 2 813 81 81 LYS HG2 H 1.340 0.02 2 814 81 81 LYS HG3 H 1.340 0.02 2 815 81 81 LYS C C 176.700 0.1 1 816 81 81 LYS CA C 56.400 0.1 1 817 81 81 LYS CB C 32.500 0.1 1 818 81 81 LYS CD C 29.150 0.1 1 819 81 81 LYS CE C 41.900 0.1 1 820 81 81 LYS CG C 24.500 0.1 1 821 81 81 LYS N N 120.460 0.2 1 stop_ save_