data_6884 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Bacillus subtilis Acylphosphatase ; _BMRB_accession_number 6884 _BMRB_flat_file_name bmr6884.str _Entry_type original _Submission_date 2005-11-03 _Accession_date 2005-11-04 _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 Hu Jicheng . . 2 Xia Bin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 507 "13C chemical shifts" 362 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-04-11 original author . stop_ _Original_release_date 2007-04-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'solution structure of Bacillus subtilis Acylphosphatase' _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 Hu Jicheng . . 2 Xia Bin . . 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 'YflL monomer' _Enzyme_commission_number 3.6.1.7 loop_ _Mol_system_component_name _Mol_label YflL $acylphosphatase stop_ _System_molecular_weight 10317 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not available' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_acylphosphatase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common YflL _Molecular_mass . _Mol_thiol_state 'not available' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 91 _Mol_residue_sequence ; MLQYRIIVDGRVQGVGFRYF VQMEADKRKLAGWVKNRDDG RVEILAEGPENALQSFVEAV KNGSPFSKVTDISVTESRSL EGHHRFSIVYS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LEU 3 GLN 4 TYR 5 ARG 6 ILE 7 ILE 8 VAL 9 ASP 10 GLY 11 ARG 12 VAL 13 GLN 14 GLY 15 VAL 16 GLY 17 PHE 18 ARG 19 TYR 20 PHE 21 VAL 22 GLN 23 MET 24 GLU 25 ALA 26 ASP 27 LYS 28 ARG 29 LYS 30 LEU 31 ALA 32 GLY 33 TRP 34 VAL 35 LYS 36 ASN 37 ARG 38 ASP 39 ASP 40 GLY 41 ARG 42 VAL 43 GLU 44 ILE 45 LEU 46 ALA 47 GLU 48 GLY 49 PRO 50 GLU 51 ASN 52 ALA 53 LEU 54 GLN 55 SER 56 PHE 57 VAL 58 GLU 59 ALA 60 VAL 61 LYS 62 ASN 63 GLY 64 SER 65 PRO 66 PHE 67 SER 68 LYS 69 VAL 70 THR 71 ASP 72 ILE 73 SER 74 VAL 75 THR 76 GLU 77 SER 78 ARG 79 SER 80 LEU 81 GLU 82 GLY 83 HIS 84 HIS 85 ARG 86 PHE 87 SER 88 ILE 89 VAL 90 TYR 91 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 2FHM "Solution Structure Of Bacillus Subtilis Acylphosphatase" 100.00 91 100.00 100.00 6.45e-59 PDB 2HLT "Solution Structure Of Bacillus Subtilis Acylphosphatase" 100.00 91 100.00 100.00 6.45e-59 PDB 2HLU "Solution Structure Of Bacillus Subtilis Acylphosphatase" 100.00 91 100.00 100.00 6.45e-59 PDB 3BR8 "Crystal Structure Of Acylphosphatase From Bacillus Subtilis" 100.00 91 100.00 100.00 6.45e-59 DBJ BAA22305 "YflL [Bacillus subtilis]" 100.00 91 100.00 100.00 6.45e-59 DBJ BAI84280 "hypothetical protein BSNT_07142 [Bacillus subtilis subsp. natto BEST195]" 100.00 102 98.90 100.00 4.03e-58 DBJ BAM49687 "acylphosphatase [Bacillus subtilis BEST7613]" 100.00 91 100.00 100.00 6.45e-59 DBJ BAM56957 "acylphosphatase [Bacillus subtilis BEST7003]" 100.00 91 100.00 100.00 6.45e-59 DBJ GAK79219 "putative acylphosphatase [Bacillus subtilis Miyagi-4]" 100.00 91 98.90 100.00 2.60e-58 EMBL CAB12593 "putative acylphosphatase [Bacillus subtilis subsp. subtilis str. 168]" 100.00 91 100.00 100.00 6.45e-59 EMBL CCU59954 "Acylphosphate phosphohydrolase,putative [Bacillus subtilis E1]" 100.00 91 98.90 100.00 2.60e-58 EMBL CEI55903 "acylphosphatase [Bacillus subtilis]" 100.00 91 100.00 100.00 6.45e-59 EMBL CEJ76328 "acylphosphatase [Bacillus sp.]" 100.00 91 100.00 100.00 6.45e-59 GB ADV95753 "acylphosphatase [Bacillus subtilis BSn5]" 100.00 91 98.90 100.00 2.60e-58 GB AEP89854 "acylphosphatase [Bacillus subtilis subsp. subtilis str. RO-NN-1]" 100.00 91 98.90 98.90 2.69e-58 GB AFI27394 "acylphosphatase [Bacillus sp. JS]" 100.00 91 97.80 98.90 1.25e-57 GB AFQ56683 "Putative acylphosphatase [Bacillus subtilis QB928]" 100.00 91 100.00 100.00 6.45e-59 GB AGA21267 "Acylphosphatase (Acylphosphate phosphohydrolase) [Bacillus subtilis subsp. subtilis str. BSP1]" 100.00 91 100.00 100.00 6.45e-59 REF NP_388645 "acylphosphatase [Bacillus subtilis subsp. subtilis str. 168]" 100.00 91 100.00 100.00 6.45e-59 REF WP_003233709 "MULTISPECIES: acylphosphatase [Bacillales]" 100.00 91 98.90 100.00 2.60e-58 REF WP_003243829 "acylphosphatase [Bacillus subtilis]" 100.00 91 100.00 100.00 6.45e-59 REF WP_014476132 "acylphosphatase [Bacillus subtilis]" 100.00 91 98.90 98.90 2.69e-58 REF WP_014663186 "acylphosphatase [Bacillus sp. JS]" 100.00 91 97.80 98.90 1.25e-57 SP O35031 "RecName: Full=Acylphosphatase; AltName: Full=Acylphosphate phosphohydrolase [Bacillus subtilis subsp. subtilis str. 168]" 100.00 91 100.00 100.00 6.45e-59 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $acylphosphatase 'Bacillus subtilis' 1423 Eubacteria . Bacillus subtilis 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 $acylphosphatase 'recombinant technology' . . . . . 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 $acylphosphatase 0.5 mM '[U-13C; U-15N]' 'phosphate buffer' 50 mM . NaN3 0.03 % . H20 90 % . D20 10 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save_unknown_1 _Saveframe_category NMR_applied_experiment _Experiment_name unknown _Sample_label $sample_1 save_ save_NMR_spec_expt _Saveframe_category NMR_applied_experiment _Experiment_name unknown _BMRB_pulse_sequence_accession_number . _Details 'experiment information not available' save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details ; 298k,0.5mM pH7.0 50mM pbs buffer ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 1 mM pH 7.0 . pH temperature 298 0.0 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label unknown stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name YflL _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 3.900 0.03 1 2 1 1 MET HB2 H 1.870 0.03 2 3 1 1 MET HB3 H 2.050 0.03 2 4 1 1 MET HG2 H 2.480 0.03 2 5 1 1 MET HG3 H 2.670 0.03 2 6 1 1 MET HE H 2.090 0.03 1 7 1 1 MET CA C 55.210 0.3 1 8 1 1 MET CB C 34.420 0.3 1 9 1 1 MET CG C 31.860 0.3 1 10 1 1 MET CE C 17.330 0.3 1 11 2 2 LEU H H 8.520 0.03 1 12 2 2 LEU HA H 4.700 0.03 1 13 2 2 LEU HB2 H 1.470 0.03 2 14 2 2 LEU HB3 H 1.530 0.03 2 15 2 2 LEU HG H 1.620 0.03 1 16 2 2 LEU HD1 H 0.970 0.03 2 17 2 2 LEU HD2 H 0.980 0.03 2 18 2 2 LEU C C 171.550 0.3 1 19 2 2 LEU CA C 54.020 0.3 1 20 2 2 LEU CB C 47.280 0.3 1 21 2 2 LEU CG C 27.250 0.3 1 22 2 2 LEU CD1 C 25.030 0.3 1 23 2 2 LEU CD2 C 26.220 0.3 1 24 2 2 LEU N N 123.010 0.3 1 25 3 3 GLN H H 8.370 0.03 1 26 3 3 GLN HA H 5.440 0.03 1 27 3 3 GLN HB2 H 2.190 0.03 2 28 3 3 GLN HB3 H 2.000 0.03 2 29 3 3 GLN HG2 H 2.440 0.03 2 30 3 3 GLN HG3 H 1.720 0.03 2 31 3 3 GLN HE21 H 8.830 0.03 2 32 3 3 GLN HE22 H 6.910 0.03 2 33 3 3 GLN C C 173.030 0.3 1 34 3 3 GLN CA C 54.010 0.3 1 35 3 3 GLN CB C 34.420 0.3 1 36 3 3 GLN CG C 36.610 0.3 1 37 3 3 GLN N N 118.520 0.3 1 38 3 3 GLN NE2 N 113.270 0.3 1 39 4 4 TYR H H 8.370 0.03 1 40 4 4 TYR HA H 5.710 0.03 1 41 4 4 TYR HB2 H 2.880 0.03 2 42 4 4 TYR HB3 H 3.110 0.03 2 43 4 4 TYR HD1 H 6.930 0.03 3 44 4 4 TYR HE1 H 6.870 0.03 3 45 4 4 TYR C C 175.390 0.3 1 46 4 4 TYR CA C 53.300 0.3 1 47 4 4 TYR CB C 40.470 0.3 1 48 4 4 TYR N N 127.050 0.3 1 49 5 5 ARG H H 8.960 0.03 1 50 5 5 ARG HA H 5.300 0.03 1 51 5 5 ARG HB2 H 1.650 0.03 2 52 5 5 ARG HB3 H 1.860 0.03 2 53 5 5 ARG HG2 H 1.570 0.03 2 54 5 5 ARG HG3 H 1.360 0.03 2 55 5 5 ARG HD2 H 3.120 0.03 2 56 5 5 ARG HD3 H 3.370 0.03 2 57 5 5 ARG HE H 7.550 0.03 1 58 5 5 ARG C C 174.750 0.3 1 59 5 5 ARG CA C 55.200 0.3 1 60 5 5 ARG CB C 31.910 0.3 1 61 5 5 ARG CG C 28.150 0.3 1 62 5 5 ARG CD C 43.310 0.3 1 63 5 5 ARG N N 123.630 0.3 1 64 6 6 ILE H H 9.950 0.03 1 65 6 6 ILE HA H 5.290 0.03 1 66 6 6 ILE HB H 1.860 0.03 1 67 6 6 ILE HG12 H 1.070 0.03 1 68 6 6 ILE HG13 H 1.640 0.03 1 69 6 6 ILE HG2 H 0.870 0.03 1 70 6 6 ILE HD1 H 1.020 0.03 1 71 6 6 ILE C C 176.130 0.3 1 72 6 6 ILE CA C 59.590 0.3 1 73 6 6 ILE CB C 42.300 0.3 1 74 6 6 ILE CG1 C 27.800 0.3 1 75 6 6 ILE CG2 C 18.280 0.3 1 76 6 6 ILE CD1 C 15.860 0.3 1 77 6 6 ILE N N 130.090 0.3 1 78 7 7 ILE H H 8.840 0.03 1 79 7 7 ILE HA H 5.250 0.03 1 80 7 7 ILE HB H 1.800 0.03 1 81 7 7 ILE HG12 H 1.140 0.03 1 82 7 7 ILE HG13 H 1.840 0.03 1 83 7 7 ILE HG2 H 0.790 0.03 1 84 7 7 ILE HD1 H 0.800 0.03 1 85 7 7 ILE C C 174.710 0.3 1 86 7 7 ILE CA C 59.600 0.3 1 87 7 7 ILE CB C 39.280 0.3 1 88 7 7 ILE CG1 C 28.300 0.3 1 89 7 7 ILE CG2 C 18.340 0.3 1 90 7 7 ILE CD1 C 12.190 0.3 1 91 7 7 ILE N N 127.080 0.3 1 92 8 8 VAL H H 9.500 0.03 1 93 8 8 VAL HA H 4.760 0.03 1 94 8 8 VAL HB H 2.000 0.03 1 95 8 8 VAL HG1 H 0.900 0.03 2 96 8 8 VAL HG2 H 1.030 0.03 2 97 8 8 VAL C C 176.040 0.3 1 98 8 8 VAL CA C 61.160 0.3 1 99 8 8 VAL CB C 34.540 0.3 1 100 8 8 VAL CG1 C 21.680 0.3 1 101 8 8 VAL CG2 C 23.850 0.3 1 102 8 8 VAL N N 128.860 0.3 1 103 9 9 ASP H H 8.670 0.03 1 104 9 9 ASP HA H 5.160 0.03 1 105 9 9 ASP HB2 H 2.420 0.03 2 106 9 9 ASP HB3 H 2.650 0.03 2 107 9 9 ASP C C 173.420 0.3 1 108 9 9 ASP CA C 51.360 0.3 1 109 9 9 ASP CB C 45.260 0.3 1 110 9 9 ASP N N 125.740 0.3 1 111 10 10 GLY H H 8.680 0.03 1 112 10 10 GLY HA2 H 3.690 0.03 2 113 10 10 GLY HA3 H 5.030 0.03 2 114 10 10 GLY C C 178.000 0.3 1 115 10 10 GLY CA C 44.890 0.3 1 116 10 10 GLY N N 109.180 0.3 1 117 11 11 ARG H H 8.990 0.03 1 118 11 11 ARG HA H 4.750 0.03 1 119 11 11 ARG HB2 H 1.780 0.03 2 120 11 11 ARG HB3 H 1.930 0.03 2 121 11 11 ARG HG2 H 1.750 0.03 2 122 11 11 ARG HG3 H 1.560 0.03 2 123 11 11 ARG HD2 H 3.290 0.03 2 124 11 11 ARG C C 174.010 0.3 1 125 11 11 ARG CA C 54.950 0.3 1 126 11 11 ARG CB C 28.890 0.3 1 127 11 11 ARG CG C 27.190 0.3 1 128 11 11 ARG CD C 43.860 0.3 1 129 11 11 ARG N N 128.660 0.3 1 130 12 12 VAL H H 7.600 0.03 1 131 12 12 VAL HA H 4.070 0.03 1 132 12 12 VAL HB H 1.670 0.03 1 133 12 12 VAL HG1 H 0.640 0.03 2 134 12 12 VAL HG2 H 0.140 0.03 2 135 12 12 VAL C C 176.180 0.3 1 136 12 12 VAL CA C 60.540 0.3 1 137 12 12 VAL CB C 32.990 0.3 1 138 12 12 VAL CG1 C 18.340 0.3 1 139 12 12 VAL CG2 C 22.060 0.3 1 140 12 12 VAL N N 112.710 0.3 1 141 13 13 GLN H H 7.780 0.03 1 142 13 13 GLN HA H 5.010 0.03 1 143 13 13 GLN HB2 H 1.920 0.03 2 144 13 13 GLN HB3 H 2.070 0.03 2 145 13 13 GLN HG2 H 2.180 0.03 2 146 13 13 GLN HG3 H 2.440 0.03 2 147 13 13 GLN HE21 H 7.680 0.03 2 148 13 13 GLN HE22 H 6.320 0.03 2 149 13 13 GLN C C 173.700 0.3 1 150 13 13 GLN CA C 55.680 0.3 1 151 13 13 GLN CB C 30.180 0.3 1 152 13 13 GLN CG C 33.640 0.3 1 153 13 13 GLN N N 118.660 0.3 1 154 13 13 GLN NE2 N 111.620 0.3 1 155 14 14 GLY H H 10.120 0.03 1 156 14 14 GLY HA2 H 4.080 0.03 1 157 14 14 GLY HA3 H 4.080 0.03 1 158 14 14 GLY C C 176.130 0.3 1 159 14 14 GLY CA C 46.630 0.3 1 160 14 14 GLY N N 114.330 0.3 1 161 15 15 VAL H H 8.090 0.03 1 162 15 15 VAL HA H 4.720 0.03 1 163 15 15 VAL HB H 2.440 0.03 1 164 15 15 VAL HG1 H 0.550 0.03 2 165 15 15 VAL HG2 H 0.750 0.03 2 166 15 15 VAL C C 175.790 0.3 1 167 15 15 VAL CA C 60.180 0.3 1 168 15 15 VAL CB C 33.540 0.3 1 169 15 15 VAL CG1 C 18.200 0.3 1 170 15 15 VAL CG2 C 21.170 0.3 1 171 15 15 VAL N N 110.260 0.3 1 172 16 16 GLY H H 10.730 0.03 1 173 16 16 GLY HA2 H 4.270 0.03 1 174 16 16 GLY HA3 H 4.270 0.03 1 175 16 16 GLY C C 176.430 0.3 1 176 16 16 GLY CA C 46.620 0.3 1 177 16 16 GLY N N 119.590 0.3 1 178 17 17 PHE H H 9.540 0.03 1 179 17 17 PHE HA H 4.340 0.03 1 180 17 17 PHE HB2 H 2.890 0.03 2 181 17 17 PHE HB3 H 3.680 0.03 2 182 17 17 PHE HD1 H 7.270 0.03 3 183 17 17 PHE HE1 H 6.830 0.03 3 184 17 17 PHE HZ H 7.130 0.03 1 185 17 17 PHE C C 176.720 0.3 1 186 17 17 PHE CA C 61.780 0.3 1 187 17 17 PHE CB C 41.090 0.3 1 188 17 17 PHE N N 125.920 0.3 1 189 18 18 ARG H H 8.790 0.03 1 190 18 18 ARG HA H 3.910 0.03 1 191 18 18 ARG HB2 H 1.720 0.03 2 192 18 18 ARG HB3 H 2.290 0.03 2 193 18 18 ARG HG2 H 1.610 0.03 2 194 18 18 ARG HD2 H 2.820 0.03 2 195 18 18 ARG HD3 H 3.230 0.03 2 196 18 18 ARG C C 177.810 0.3 1 197 18 18 ARG CA C 61.560 0.3 1 198 18 18 ARG CB C 28.840 0.3 1 199 18 18 ARG CD C 42.900 0.3 1 200 18 18 ARG N N 118.870 0.3 1 201 19 19 TYR H H 8.850 0.03 1 202 19 19 TYR HA H 4.290 0.03 1 203 19 19 TYR HB2 H 3.010 0.03 2 204 19 19 TYR HB3 H 3.110 0.03 2 205 19 19 TYR HD1 H 7.240 0.03 3 206 19 19 TYR HE1 H 7.140 0.03 3 207 19 19 TYR C C 177.910 0.3 1 208 19 19 TYR CA C 61.670 0.3 1 209 19 19 TYR CB C 38.160 0.3 1 210 19 19 TYR N N 119.500 0.3 1 211 20 20 PHE H H 7.520 0.03 1 212 20 20 PHE HA H 4.240 0.03 1 213 20 20 PHE HB2 H 3.190 0.03 2 214 20 20 PHE HB3 H 3.340 0.03 2 215 20 20 PHE C C 174.710 0.3 1 216 20 20 PHE CA C 60.870 0.3 1 217 20 20 PHE CB C 39.070 0.3 1 218 20 20 PHE N N 120.960 0.3 1 219 21 21 VAL H H 8.510 0.03 1 220 21 21 VAL HA H 2.670 0.03 1 221 21 21 VAL HB H 2.180 0.03 1 222 21 21 VAL HG1 H 0.710 0.03 2 223 21 21 VAL HG2 H 0.940 0.03 2 224 21 21 VAL C C 176.130 0.3 1 225 21 21 VAL CA C 67.160 0.3 1 226 21 21 VAL CB C 31.230 0.3 1 227 21 21 VAL CG1 C 24.950 0.3 1 228 21 21 VAL CG2 C 22.940 0.3 1 229 21 21 VAL N N 120.270 0.3 1 230 22 22 GLN H H 8.260 0.03 1 231 22 22 GLN HA H 3.590 0.03 1 232 22 22 GLN HB2 H 1.970 0.03 2 233 22 22 GLN HB3 H 2.370 0.03 2 234 22 22 GLN HG2 H 2.300 0.03 1 235 22 22 GLN HG3 H 2.300 0.03 1 236 22 22 GLN HE21 H 7.860 0.03 2 237 22 22 GLN HE22 H 6.770 0.03 2 238 22 22 GLN C C 177.120 0.3 1 239 22 22 GLN CA C 59.440 0.3 1 240 22 22 GLN CB C 28.480 0.3 1 241 22 22 GLN CG C 33.890 0.3 1 242 22 22 GLN N N 119.750 0.3 1 243 22 22 GLN NE2 N 111.950 0.3 1 244 23 23 MET H H 8.090 0.03 1 245 23 23 MET HA H 4.080 0.03 1 246 23 23 MET HB2 H 2.200 0.03 2 247 23 23 MET HB3 H 2.420 0.03 2 248 23 23 MET HG2 H 1.910 0.03 2 249 23 23 MET HG3 H 2.100 0.03 2 250 23 23 MET HE H 2.020 0.03 1 251 23 23 MET C C 177.140 0.3 1 252 23 23 MET CA C 58.930 0.3 1 253 23 23 MET CB C 32.370 0.3 1 254 23 23 MET CG C 32.450 0.3 1 255 23 23 MET CE C 17.220 0.3 1 256 23 23 MET N N 118.780 0.3 1 257 24 24 GLU H H 7.890 0.03 1 258 24 24 GLU HA H 3.730 0.03 1 259 24 24 GLU HB2 H 1.480 0.03 2 260 24 24 GLU HB3 H 1.710 0.03 2 261 24 24 GLU HG2 H 2.180 0.03 2 262 24 24 GLU HG3 H 1.940 0.03 2 263 24 24 GLU C C 180.070 0.3 1 264 24 24 GLU CA C 58.460 0.3 1 265 24 24 GLU CB C 27.890 0.3 1 266 24 24 GLU CG C 35.420 0.3 1 267 24 24 GLU N N 119.600 0.3 1 268 25 25 ALA H H 8.370 0.03 1 269 25 25 ALA HA H 3.240 0.03 1 270 25 25 ALA HB H 0.020 0.03 1 271 25 25 ALA C C 179.080 0.3 1 272 25 25 ALA CA C 54.840 0.3 1 273 25 25 ALA CB C 16.780 0.3 1 274 25 25 ALA N N 124.950 0.3 1 275 26 26 ASP H H 8.670 0.03 1 276 26 26 ASP HA H 4.580 0.03 1 277 26 26 ASP HB2 H 2.560 0.03 2 278 26 26 ASP HB3 H 2.720 0.03 2 279 26 26 ASP C C 180.570 0.3 1 280 26 26 ASP CA C 57.250 0.3 1 281 26 26 ASP CB C 40.090 0.3 1 282 26 26 ASP N N 121.580 0.3 1 283 27 27 LYS H H 7.770 0.03 1 284 27 27 LYS HA H 4.040 0.03 1 285 27 27 LYS HB2 H 1.820 0.03 1 286 27 27 LYS HB3 H 1.820 0.03 1 287 27 27 LYS HG2 H 1.390 0.03 1 288 27 27 LYS HG3 H 1.390 0.03 1 289 27 27 LYS HD2 H 1.610 0.03 1 290 27 27 LYS HD3 H 1.610 0.03 1 291 27 27 LYS HE2 H 2.850 0.03 2 292 27 27 LYS HE3 H 2.740 0.03 2 293 27 27 LYS C C 181.260 0.3 1 294 27 27 LYS CA C 59.330 0.3 1 295 27 27 LYS CB C 32.720 0.3 1 296 27 27 LYS CG C 25.070 0.3 1 297 27 27 LYS CD C 29.780 0.3 1 298 27 27 LYS CE C 41.890 0.3 1 299 27 27 LYS N N 120.020 0.3 1 300 28 28 ARG H H 6.740 0.03 1 301 28 28 ARG HA H 4.280 0.03 1 302 28 28 ARG HB2 H 1.130 0.03 2 303 28 28 ARG HB3 H 1.980 0.03 2 304 28 28 ARG HG2 H 1.870 0.03 2 305 28 28 ARG HG3 H 1.940 0.03 2 306 28 28 ARG C C 177.320 0.3 1 307 28 28 ARG CA C 55.130 0.3 1 308 28 28 ARG CB C 31.670 0.3 1 309 28 28 ARG CG C 29.310 0.3 1 310 28 28 ARG N N 117.030 0.3 1 311 29 29 LYS H H 7.750 0.03 1 312 29 29 LYS HA H 3.960 0.03 1 313 29 29 LYS HB2 H 1.960 0.03 1 314 29 29 LYS HB3 H 1.960 0.03 1 315 29 29 LYS HG2 H 1.870 0.03 2 316 29 29 LYS HG3 H 1.940 0.03 2 317 29 29 LYS HD2 H 1.720 0.03 2 318 29 29 LYS HD3 H 1.650 0.03 2 319 29 29 LYS HE2 H 3.010 0.03 1 320 29 29 LYS HE3 H 3.010 0.03 1 321 29 29 LYS C C 173.470 0.3 1 322 29 29 LYS CA C 57.030 0.3 1 323 29 29 LYS CB C 28.860 0.3 1 324 29 29 LYS CG C 25.03 0.3 1 325 29 29 LYS CD C 28.89 0.3 1 326 29 29 LYS CE C 42.400 0.3 1 327 29 29 LYS N N 116.290 0.3 1 328 30 30 LEU H H 7.600 0.03 1 329 30 30 LEU HA H 4.390 0.03 1 330 30 30 LEU HB2 H 0.810 0.03 2 331 30 30 LEU HB3 H 1.060 0.03 2 332 30 30 LEU HG H 1.310 0.03 1 333 30 30 LEU HD1 H -0.060 0.03 2 334 30 30 LEU HD2 H 0.540 0.03 2 335 30 30 LEU C C 175.840 0.3 1 336 30 30 LEU CA C 53.960 0.3 1 337 30 30 LEU CB C 43.330 0.3 1 338 30 30 LEU CG C 25.820 0.3 1 339 30 30 LEU CD1 C 25.980 0.3 1 340 30 30 LEU CD2 C 23.100 0.3 1 341 30 30 LEU N N 117.400 0.3 1 342 31 31 ALA H H 7.790 0.03 1 343 31 31 ALA HA H 4.550 0.03 1 344 31 31 ALA HB H 1.190 0.03 1 345 31 31 ALA C C 175.200 0.3 1 346 31 31 ALA CA C 50.050 0.3 1 347 31 31 ALA CB C 23.350 0.3 1 348 31 31 ALA N N 121.810 0.3 1 349 32 32 GLY H H 8.800 0.03 1 350 32 32 GLY HA2 H 2.480 0.03 2 351 32 32 GLY HA3 H 5.130 0.03 2 352 32 32 GLY C C 175.790 0.3 1 353 32 32 GLY CA C 43.840 0.3 1 354 32 32 GLY N N 107.820 0.3 1 355 33 33 TRP H H 8.730 0.03 1 356 33 33 TRP HA H 4.840 0.03 1 357 33 33 TRP HB2 H 2.910 0.03 2 358 33 33 TRP HB3 H 3.150 0.03 2 359 33 33 TRP HD1 H 6.990 0.03 1 360 33 33 TRP HE1 H 10.490 0.03 1 361 33 33 TRP HZ2 H 6.340 0.03 1 362 33 33 TRP HH2 H 7.420 0.03 1 363 33 33 TRP C C 175.690 0.3 1 364 33 33 TRP CA C 54.360 0.3 1 365 33 33 TRP CB C 32.370 0.3 1 366 33 33 TRP N N 122.950 0.3 1 367 34 34 VAL H H 8.020 0.03 1 368 34 34 VAL HA H 5.690 0.03 1 369 34 34 VAL HB H 2.270 0.03 1 370 34 34 VAL HG1 H 1.170 0.03 2 371 34 34 VAL HG2 H 1.270 0.03 2 372 34 34 VAL C C 174.460 0.3 1 373 34 34 VAL CA C 59.080 0.3 1 374 34 34 VAL CB C 35.080 0.3 1 375 34 34 VAL CG1 C 24.030 0.3 1 376 34 34 VAL CG2 C 21.170 0.3 1 377 34 34 VAL N N 115.630 0.3 1 378 35 35 LYS H H 9.510 0.03 1 379 35 35 LYS HA H 4.920 0.03 1 380 35 35 LYS HB2 H 1.670 0.03 2 381 35 35 LYS HB3 H 1.770 0.03 2 382 35 35 LYS HG2 H 1.100 0.03 2 383 35 35 LYS HG3 H 1.500 0.03 2 384 35 35 LYS HD2 H 1.180 0.03 2 385 35 35 LYS HD3 H 1.280 0.03 2 386 35 35 LYS HE2 H 2.570 0.03 2 387 35 35 LYS HE3 H 2.440 0.03 2 388 35 35 LYS C C 171.31 0.3 1 389 35 35 LYS CA C 54.800 0.3 1 390 35 35 LYS CB C 38.330 0.3 1 391 35 35 LYS CG C 24.260 0.3 1 392 35 35 LYS CD C 29.690 0.3 1 393 35 35 LYS CE C 42.050 0.3 1 394 35 35 LYS N N 125.920 0.3 1 395 36 36 ASN H H 9.200 0.03 1 396 36 36 ASN HA H 5.090 0.03 1 397 36 36 ASN HB2 H 2.740 0.03 2 398 36 36 ASN HB3 H 2.840 0.03 2 399 36 36 ASN HD21 H 7.910 0.03 2 400 36 36 ASN HD22 H 7.560 0.03 2 401 36 36 ASN C C 174.210 0.3 1 402 36 36 ASN CA C 52.610 0.3 1 403 36 36 ASN CB C 38.070 0.3 1 404 36 36 ASN N N 123.310 0.3 1 405 36 36 ASN ND2 N 109.770 0.3 1 406 37 37 ARG H H 8.270 0.03 1 407 37 37 ARG HA H 4.600 0.03 1 408 37 37 ARG HB2 H 1.940 0.03 2 409 37 37 ARG HB3 H 2.180 0.03 2 410 37 37 ARG HG2 H 1.490 0.03 2 411 37 37 ARG HG3 H 1.780 0.03 2 412 37 37 ARG HD2 H 2.980 0.03 2 413 37 37 ARG HD3 H 3.700 0.03 2 414 37 37 ARG HE H 6.320 0.03 1 415 37 37 ARG C C 176.080 0.3 1 416 37 37 ARG CA C 55.310 0.3 1 417 37 37 ARG CB C 33.580 0.3 1 418 37 37 ARG CG C 27.690 0.3 1 419 37 37 ARG CD C 44.050 0.3 1 420 37 37 ARG N N 122.140 0.3 1 421 38 38 ASP H H 8.920 0.03 1 422 38 38 ASP HA H 4.530 0.03 1 423 38 38 ASP HB2 H 2.800 0.03 1 424 38 38 ASP HB3 H 2.800 0.03 1 425 38 38 ASP C C 178.500 0.3 1 426 38 38 ASP CA C 56.010 0.3 1 427 38 38 ASP CB C 40.170 0.3 1 428 38 38 ASP N N 122.300 0.3 1 429 39 39 ASP H H 7.740 0.03 1 430 39 39 ASP HA H 4.620 0.03 1 431 39 39 ASP HB2 H 2.650 0.03 2 432 39 39 ASP HB3 H 3.160 0.03 2 433 39 39 ASP C C 176.230 0.3 1 434 39 39 ASP CA C 52.970 0.3 1 435 39 39 ASP CB C 40.100 0.3 1 436 39 39 ASP N N 117.280 0.3 1 437 40 40 GLY H H 7.730 0.03 1 438 40 40 GLY HA2 H 3.540 0.03 2 439 40 40 GLY HA3 H 4.460 0.03 2 440 40 40 GLY C C 176.97 0.3 1 441 40 40 GLY CA C 45.440 0.3 1 442 40 40 GLY N N 107.990 0.3 1 443 41 41 ARG H H 7.410 0.03 1 444 41 41 ARG HA H 4.740 0.03 1 445 41 41 ARG HB2 H 1.820 0.03 1 446 41 41 ARG HB3 H 1.820 0.03 1 447 41 41 ARG HG2 H 1.510 0.03 2 448 41 41 ARG HG3 H 1.590 0.03 2 449 41 41 ARG HD2 H 2.970 0.03 1 450 41 41 ARG HD3 H 2.970 0.03 1 451 41 41 ARG C C 174.160 0.3 1 452 41 41 ARG CA C 56.090 0.3 1 453 41 41 ARG CB C 32.110 0.3 1 454 41 41 ARG CG C 28.750 0.3 1 455 41 41 ARG CD C 43.890 0.3 1 456 41 41 ARG N N 118.560 0.3 1 457 42 42 VAL H H 8.750 0.03 1 458 42 42 VAL HA H 4.800 0.03 1 459 42 42 VAL HB H 1.750 0.03 1 460 42 42 VAL HG1 H 1.120 0.03 2 461 42 42 VAL HG2 H 1.150 0.03 2 462 42 42 VAL C C 171.410 0.3 1 463 42 42 VAL CA C 61.930 0.3 1 464 42 42 VAL CB C 35.530 0.3 1 465 42 42 VAL CG1 C 21.680 0.3 1 466 42 42 VAL CG2 C 22.660 0.3 1 467 42 42 VAL N N 123.010 0.3 1 468 43 43 GLU H H 9.120 0.03 1 469 43 43 GLU HA H 5.530 0.03 1 470 43 43 GLU HB2 H 2.000 0.03 2 471 43 43 GLU HB3 H 2.130 0.03 2 472 43 43 GLU HG2 H 2.390 0.03 2 473 43 43 GLU HG3 H 2.300 0.03 2 474 43 43 GLU C C 173.42 0.3 1 475 43 43 GLU CA C 54.980 0.3 1 476 43 43 GLU CB C 34.210 0.3 1 477 43 43 GLU CG C 36.060 0.3 1 478 43 43 GLU N N 129.750 0.3 1 479 44 44 ILE H H 9.530 0.03 1 480 44 44 ILE HA H 4.920 0.03 1 481 44 44 ILE HB H 1.860 0.03 1 482 44 44 ILE HG12 H 1.130 0.03 1 483 44 44 ILE HG13 H 1.130 0.03 1 484 44 44 ILE HG2 H 1.150 0.03 1 485 44 44 ILE HD1 H 0.920 0.03 1 486 44 44 ILE C C 173.740 0.3 1 487 44 44 ILE CA C 59.080 0.3 1 488 44 44 ILE CB C 42.690 0.3 1 489 44 44 ILE CG1 C 28.350 0.3 1 490 44 44 ILE CG2 C 18.180 0.3 1 491 44 44 ILE CD1 C 16.000 0.3 1 492 44 44 ILE N N 126.610 0.3 1 493 45 45 LEU H H 8.380 0.03 1 494 45 45 LEU HA H 4.790 0.03 1 495 45 45 LEU HB2 H -0.380 0.03 2 496 45 45 LEU HB3 H -0.110 0.03 2 497 45 45 LEU HG H 1.140 0.03 1 498 45 45 LEU HD1 H 0.580 0.03 2 499 45 45 LEU HD2 H 0.760 0.03 2 500 45 45 LEU C C 173.030 0.3 1 501 45 45 LEU CA C 53.340 0.3 1 502 45 45 LEU CB C 42.980 0.3 1 503 45 45 LEU CG C 27.890 0.3 1 504 45 45 LEU CD1 C 24.830 0.3 1 505 45 45 LEU CD2 C 25.100 0.3 1 506 45 45 LEU N N 131.700 0.3 1 507 46 46 ALA C C 174.510 0.3 1 508 46 46 ALA CA C 49.970 0.3 1 509 46 46 ALA CB C 22.990 0.3 1 510 47 47 GLU H H 9.330 0.03 1 511 47 47 GLU HA H 5.570 0.03 1 512 47 47 GLU HB2 H 1.860 0.03 1 513 47 47 GLU HB3 H 1.860 0.03 1 514 47 47 GLU C C 177.410 0.3 1 515 47 47 GLU CA C 54.290 0.3 1 516 47 47 GLU CB C 33.050 0.3 1 517 47 47 GLU N N 120.560 0.3 1 518 48 48 GLY H H 8.540 0.03 1 519 48 48 GLY HA2 H 4.210 0.03 1 520 48 48 GLY HA3 H 4.210 0.03 1 521 48 48 GLY C C 176.430 0.3 1 522 48 48 GLY CA C 45.720 0.3 1 523 48 48 GLY N N 109.870 0.3 1 524 49 49 PRO HA H 4.510 0.03 1 525 49 49 PRO HB2 H 2.060 0.03 2 526 49 49 PRO HB3 H 2.510 0.03 2 527 49 49 PRO HG2 H 2.050 0.03 2 528 49 49 PRO HG3 H 2.170 0.03 2 529 49 49 PRO HD2 H 3.410 0.03 2 530 49 49 PRO HD3 H 3.700 0.03 2 531 49 49 PRO CA C 62.810 0.3 1 532 49 49 PRO CB C 32.630 0.3 1 533 49 49 PRO CG C 27.830 0.3 1 534 49 49 PRO CD C 49.940 0.3 1 535 50 50 GLU H H 9.260 0.03 1 536 50 50 GLU HA H 3.620 0.03 1 537 50 50 GLU HB2 H 2.020 0.03 1 538 50 50 GLU HB3 H 2.020 0.03 1 539 50 50 GLU HG2 H 2.150 0.03 2 540 50 50 GLU HG3 H 2.260 0.03 2 541 50 50 GLU C C 177.290 0.3 1 542 50 50 GLU CA C 61.380 0.3 1 543 50 50 GLU CB C 29.910 0.3 1 544 50 50 GLU CG C 36.490 0.3 1 545 50 50 GLU N N 124.760 0.3 1 546 51 51 ASN H H 8.930 0.03 1 547 51 51 ASN HA H 4.420 0.03 1 548 51 51 ASN HB2 H 2.850 0.03 1 549 51 51 ASN HB3 H 2.850 0.03 1 550 51 51 ASN HD21 H 7.700 0.03 2 551 51 51 ASN HD22 H 6.900 0.03 2 552 51 51 ASN C C 177.370 0.3 1 553 51 51 ASN CA C 56.550 0.3 1 554 51 51 ASN CB C 36.970 0.3 1 555 51 51 ASN N N 115.960 0.3 1 556 51 51 ASN ND2 N 109.770 0.3 1 557 52 52 ALA H H 7.070 0.03 1 558 52 52 ALA HA H 3.720 0.03 1 559 52 52 ALA HB H 1.440 0.03 1 560 52 52 ALA C C 177.810 0.3 1 561 52 52 ALA CA C 54.400 0.3 1 562 52 52 ALA CB C 19.440 0.3 1 563 52 52 ALA N N 125.040 0.3 1 564 53 53 LEU H H 8.040 0.03 1 565 53 53 LEU HA H 3.720 0.03 1 566 53 53 LEU HB2 H 0.600 0.03 2 567 53 53 LEU HB3 H 1.430 0.03 2 568 53 53 LEU HG H 1.040 0.03 1 569 53 53 LEU HD1 H 0.280 0.03 2 570 53 53 LEU HD2 H 0.120 0.03 2 571 53 53 LEU C C 179.630 0.3 1 572 53 53 LEU CA C 58.130 0.3 1 573 53 53 LEU CB C 40.980 0.3 1 574 53 53 LEU CG C 25.500 0.3 1 575 53 53 LEU CD1 C 24.260 0.3 1 576 53 53 LEU CD2 C 26.600 0.3 1 577 53 53 LEU N N 120.600 0.3 1 578 54 54 GLN H H 8.400 0.03 1 579 54 54 GLN HA H 4.120 0.03 1 580 54 54 GLN HB2 H 2.100 0.03 2 581 54 54 GLN HB3 H 2.250 0.03 2 582 54 54 GLN HG2 H 2.530 0.03 2 583 54 54 GLN HG3 H 2.730 0.03 2 584 54 54 GLN HE21 H 7.310 0.03 2 585 54 54 GLN HE22 H 6.790 0.03 2 586 54 54 GLN C C 179.160 0.3 1 587 54 54 GLN CA C 59.660 0.3 1 588 54 54 GLN CB C 28.190 0.3 1 589 54 54 GLN CG C 34.350 0.3 1 590 54 54 GLN N N 118.390 0.3 1 591 54 54 GLN NE2 N 111.950 0.3 1 592 55 55 SER H H 7.610 0.03 1 593 55 55 SER HA H 4.290 0.03 1 594 55 55 SER HB2 H 4.060 0.03 2 595 55 55 SER HB3 H 4.150 0.03 2 596 55 55 SER C C 179.260 0.3 1 597 55 55 SER CA C 60.870 0.3 1 598 55 55 SER CB C 62.990 0.3 1 599 55 55 SER N N 114.800 0.3 1 600 56 56 PHE H H 8.410 0.03 1 601 56 56 PHE HA H 4.010 0.03 1 602 56 56 PHE HB2 H 2.990 0.03 2 603 56 56 PHE HB3 H 3.400 0.03 2 604 56 56 PHE HD1 H 6.710 0.03 3 605 56 56 PHE C C 177.460 0.3 1 606 56 56 PHE CA C 60.430 0.3 1 607 56 56 PHE CB C 40.350 0.3 1 608 56 56 PHE N N 123.870 0.3 1 609 57 57 VAL H H 8.510 0.03 1 610 57 57 VAL HA H 3.110 0.03 1 611 57 57 VAL HB H 2.280 0.03 1 612 57 57 VAL HG2 H 1.280 0.03 2 613 57 57 VAL C C 176.010 0.3 1 614 57 57 VAL CA C 67.740 0.3 1 615 57 57 VAL CB C 31.490 0.3 1 616 57 57 VAL CG1 C 21.18 0.3 1 617 57 57 VAL CG2 C 24.880 0.3 1 618 57 57 VAL N N 119.700 0.3 1 619 58 58 GLU H H 7.300 0.03 1 620 58 58 GLU HA H 3.890 0.03 1 621 58 58 GLU HB2 H 2.100 0.03 1 622 58 58 GLU HB3 H 2.100 0.03 1 623 58 58 GLU HG2 H 2.310 0.03 2 624 58 58 GLU HG3 H 2.380 0.03 2 625 58 58 GLU C C 177.000 0.3 1 626 58 58 GLU CA C 59.410 0.3 1 627 58 58 GLU CB C 29.210 0.3 1 628 58 58 GLU CG C 35.970 0.3 1 629 58 58 GLU N N 118.060 0.3 1 630 59 59 ALA H H 7.560 0.03 1 631 59 59 ALA HA H 4.190 0.03 1 632 59 59 ALA HB H 1.360 0.03 1 633 59 59 ALA C C 178.230 0.3 1 634 59 59 ALA CA C 55.060 0.3 1 635 59 59 ALA CB C 17.940 0.3 1 636 59 59 ALA N N 121.740 0.3 1 637 60 60 VAL H H 8.280 0.03 1 638 60 60 VAL HA H 3.480 0.03 1 639 60 60 VAL HB H 1.780 0.03 1 640 60 60 VAL HG1 H 0.750 0.03 2 641 60 60 VAL HG2 H 0.070 0.03 2 642 60 60 VAL C C 180.860 0.3 1 643 60 60 VAL CA C 66.870 0.3 1 644 60 60 VAL CB C 31.320 0.3 1 645 60 60 VAL CG1 C 22.360 0.3 1 646 60 60 VAL CG2 C 22.360 0.3 1 647 60 60 VAL N N 119.450 0.3 1 648 61 61 LYS H H 8.180 0.03 1 649 61 61 LYS HA H 3.770 0.03 1 650 61 61 LYS HB2 H 1.840 0.03 2 651 61 61 LYS HB3 H 1.800 0.03 2 652 61 61 LYS HG2 H 1.400 0.03 2 653 61 61 LYS HG3 H 1.470 0.03 2 654 61 61 LYS HD2 H 1.620 0.03 1 655 61 61 LYS HD3 H 1.620 0.03 1 656 61 61 LYS HE2 H 3.020 0.03 1 657 61 61 LYS HE3 H 3.020 0.03 1 658 61 61 LYS C C 176.820 0.3 1 659 61 61 LYS CA C 59.110 0.3 1 660 61 61 LYS CB C 32.630 0.3 1 661 61 61 LYS CG C 25.120 0.3 1 662 61 61 LYS CD C 29.400 0.3 1 663 61 61 LYS CE C 42.410 0.3 1 664 61 61 LYS N N 117.420 0.3 1 665 62 62 ASN H H 7.440 0.03 1 666 62 62 ASN HA H 4.510 0.03 1 667 62 62 ASN HB2 H 2.880 0.03 1 668 62 62 ASN HB3 H 2.880 0.03 1 669 62 62 ASN HD21 H 7.590 0.03 2 670 62 62 ASN HD22 H 6.980 0.03 2 671 62 62 ASN C C 177.460 0.3 1 672 62 62 ASN CA C 55.130 0.3 1 673 62 62 ASN CB C 39.300 0.3 1 674 62 62 ASN N N 115.610 0.3 1 675 62 62 ASN ND2 N 114.800 0.3 1 676 63 63 GLY H H 7.780 0.03 1 677 63 63 GLY HA2 H 3.580 0.03 2 678 63 63 GLY HA3 H 4.100 0.03 2 679 63 63 GLY C C 177.270 0.3 1 680 63 63 GLY CA C 45.170 0.3 1 681 63 63 GLY N N 106.860 0.3 1 682 64 64 SER H H 6.830 0.03 1 683 64 64 SER HA H 3.810 0.03 1 684 64 64 SER HB2 H 4.010 0.03 2 685 64 64 SER HB3 H 2.830 0.03 2 686 64 64 SER C C 171.650 0.3 1 687 64 64 SER CA C 56.450 0.3 1 688 64 64 SER CB C 63.030 0.3 1 689 64 64 SER N N 114.580 0.3 1 690 65 65 PRO HA H 4.150 0.03 1 691 65 65 PRO HB2 H 1.110 0.03 2 692 65 65 PRO HB3 H 2.050 0.03 2 693 65 65 PRO HG2 H 1.860 0.03 2 694 65 65 PRO HG3 H 1.920 0.03 2 695 65 65 PRO HD2 H 3.540 0.03 2 696 65 65 PRO HD3 H 3.630 0.03 2 697 65 65 PRO CA C 65.690 0.3 1 698 65 65 PRO CB C 31.580 0.3 1 699 65 65 PRO CG C 27.680 0.3 1 700 65 65 PRO CD C 50.60 0.3 1 701 66 66 PHE H H 7.930 0.03 1 702 66 66 PHE HA H 4.780 0.03 1 703 66 66 PHE HB2 H 2.980 0.03 2 704 66 66 PHE HB3 H 3.530 0.03 2 705 66 66 PHE C C 176.970 0.3 1 706 66 66 PHE CA C 57.540 0.3 1 707 66 66 PHE CB C 38.950 0.3 1 708 66 66 PHE N N 113.660 0.3 1 709 67 67 SER H H 7.700 0.03 1 710 67 67 SER HA H 4.770 0.03 1 711 67 67 SER HB2 H 3.930 0.03 1 712 67 67 SER HB3 H 3.930 0.03 1 713 67 67 SER C C 175.300 0.3 1 714 67 67 SER CA C 57.510 0.3 1 715 67 67 SER CB C 67.700 0.3 1 716 67 67 SER N N 115.680 0.3 1 717 68 68 LYS H H 8.150 0.03 1 718 68 68 LYS HA H 4.530 0.03 1 719 68 68 LYS HB2 H 1.710 0.03 2 720 68 68 LYS HB3 H 1.780 0.03 2 721 68 68 LYS HG2 H 1.200 0.03 2 722 68 68 LYS HG3 H 1.340 0.03 2 723 68 68 LYS HD2 H 1.680 0.03 1 724 68 68 LYS HD3 H 1.680 0.03 1 725 68 68 LYS HE2 H 2.950 0.03 1 726 68 68 LYS HE3 H 2.950 0.03 1 727 68 68 LYS C C 173.500 0.3 1 728 68 68 LYS CA C 55.970 0.3 1 729 68 68 LYS CB C 34.390 0.3 1 730 68 68 LYS CG C 24.760 0.3 1 731 68 68 LYS CD C 28.930 0.3 1 732 68 68 LYS CE C 42.150 0.3 1 733 68 68 LYS N N 120.580 0.3 1 734 69 69 VAL H H 8.870 0.03 1 735 69 69 VAL HA H 4.050 0.03 1 736 69 69 VAL HB H 2.070 0.03 1 737 69 69 VAL HG1 H 0.920 0.03 2 738 69 69 VAL HG2 H 0.920 0.03 2 739 69 69 VAL C C 174.510 0.3 1 740 69 69 VAL CA C 63.060 0.3 1 741 69 69 VAL CB C 32.280 0.3 1 742 69 69 VAL CG1 C 21.170 0.3 1 743 69 69 VAL CG2 C 21.590 0.3 1 744 69 69 VAL N N 130.180 0.3 1 745 70 70 THR H H 9.330 0.03 1 746 70 70 THR HA H 4.430 0.03 1 747 70 70 THR HB H 4.230 0.03 1 748 70 70 THR HG2 H 1.100 0.03 1 749 70 70 THR C C 177.460 0.3 1 750 70 70 THR CA C 61.890 0.3 1 751 70 70 THR CB C 69.130 0.3 1 752 70 70 THR CG2 C 21.900 0.3 1 753 70 70 THR N N 120.570 0.3 1 754 71 71 ASP H H 7.540 0.03 1 755 71 71 ASP HA H 4.800 0.03 1 756 71 71 ASP HB2 H 2.500 0.03 2 757 71 71 ASP HB3 H 2.640 0.03 2 758 71 71 ASP C C 177.560 0.3 1 759 71 71 ASP CA C 54.320 0.3 1 760 71 71 ASP CB C 44.730 0.3 1 761 71 71 ASP N N 121.330 0.3 1 762 72 72 ILE H H 8.290 0.03 1 763 72 72 ILE HA H 4.800 0.03 1 764 72 72 ILE HB H 1.620 0.03 1 765 72 72 ILE HG12 H 0.900 0.03 1 766 72 72 ILE HG13 H 1.450 0.03 1 767 72 72 ILE HG2 H 0.810 0.03 1 768 72 72 ILE HD1 H 0.740 0.03 1 769 72 72 ILE C C 173.370 0.3 1 770 72 72 ILE CA C 59.660 0.3 1 771 72 72 ILE CB C 41.750 0.3 1 772 72 72 ILE CG1 C 28.300 0.3 1 773 72 72 ILE CG2 C 15.980 0.3 1 774 72 72 ILE CD1 C 15.010 0.3 1 775 72 72 ILE N N 119.780 0.3 1 776 73 73 SER H H 8.630 0.03 1 777 73 73 SER HA H 4.810 0.03 1 778 73 73 SER HB2 H 3.780 0.03 2 779 73 73 SER HB3 H 3.750 0.03 2 780 73 73 SER C C 173.470 0.3 1 781 73 73 SER CA C 56.740 0.3 1 782 73 73 SER CB C 65.160 0.3 1 783 73 73 SER N N 121.700 0.3 1 784 74 74 VAL H H 8.710 0.03 1 785 74 74 VAL HA H 4.650 0.03 1 786 74 74 VAL HB H 1.750 0.03 1 787 74 74 VAL HG1 H 0.170 0.03 2 788 74 74 VAL HG2 H 0.780 0.03 2 789 74 74 VAL C C 173.280 0.3 1 790 74 74 VAL CA C 61.930 0.3 1 791 74 74 VAL CB C 34.740 0.3 1 792 74 74 VAL CG1 C 20.730 0.3 1 793 74 74 VAL CG2 C 21.770 0.3 1 794 74 74 VAL N N 126.540 0.3 1 795 75 75 THR H H 8.940 0.03 1 796 75 75 THR HA H 4.580 0.03 1 797 75 75 THR HB H 4.080 0.03 1 798 75 75 THR HG2 H 1.240 0.03 1 799 75 75 THR C C 175.790 0.3 1 800 75 75 THR CA C 61.490 0.3 1 801 75 75 THR CB C 71.050 0.3 1 802 75 75 THR CG2 C 21.590 0.3 1 803 75 75 THR N N 123.430 0.3 1 804 76 76 GLU H H 9.010 0.03 1 805 76 76 GLU HA H 5.490 0.03 1 806 76 76 GLU HB2 H 2.070 0.03 1 807 76 76 GLU HB3 H 2.070 0.03 1 808 76 76 GLU HG2 H 2.150 0.03 1 809 76 76 GLU HG3 H 2.150 0.03 1 810 76 76 GLU C C 173.370 0.3 1 811 76 76 GLU CA C 54.950 0.3 1 812 76 76 GLU CB C 32.900 0.3 1 813 76 76 GLU CG C 36.490 0.3 1 814 76 76 GLU N N 127.120 0.3 1 815 77 77 SER H H 9.210 0.03 1 816 77 77 SER HA H 4.810 0.03 1 817 77 77 SER HB2 H 3.690 0.03 2 818 77 77 SER HB3 H 3.940 0.03 2 819 77 77 SER C C 175.890 0.3 1 820 77 77 SER CA C 57.100 0.3 1 821 77 77 SER CB C 65.520 0.3 1 822 77 77 SER N N 117.280 0.3 1 823 78 78 ARG H H 8.760 0.03 1 824 78 78 ARG HA H 4.580 0.03 1 825 78 78 ARG HB2 H 1.750 0.03 2 826 78 78 ARG HB3 H 2.130 0.03 2 827 78 78 ARG HG2 H 1.720 0.03 2 828 78 78 ARG HG3 H 1.800 0.03 2 829 78 78 ARG HD2 H 3.260 0.03 1 830 78 78 ARG HD3 H 3.260 0.03 1 831 78 78 ARG C C 173.550 0.3 1 832 78 78 ARG CA C 56.230 0.3 1 833 78 78 ARG CB C 30.380 0.3 1 834 78 78 ARG CG C 28.300 0.3 1 835 78 78 ARG CD C 43.440 0.3 1 836 78 78 ARG N N 123.460 0.3 1 837 79 79 SER H H 8.390 0.03 1 838 79 79 SER HA H 4.530 0.03 1 839 79 79 SER HB2 H 3.720 0.03 2 840 79 79 SER HB3 H 3.810 0.03 2 841 79 79 SER C C 176.430 0.3 1 842 79 79 SER CA C 57.360 0.3 1 843 79 79 SER CB C 63.280 0.3 1 844 79 79 SER N N 118.300 0.3 1 845 80 80 LEU H H 8.150 0.03 1 846 80 80 LEU HA H 4.340 0.03 1 847 80 80 LEU HB2 H 1.490 0.03 1 848 80 80 LEU HB3 H 1.490 0.03 1 849 80 80 LEU HG H 1.570 0.03 1 850 80 80 LEU HD1 H 0.740 0.03 2 851 80 80 LEU HD2 H 0.660 0.03 2 852 80 80 LEU C C 172.980 0.3 1 853 80 80 LEU CA C 55.130 0.3 1 854 80 80 LEU CB C 42.720 0.3 1 855 80 80 LEU CG C 28.820 0.3 1 856 80 80 LEU CD1 C 25.120 0.3 1 857 80 80 LEU CD2 C 24.500 0.3 1 858 80 80 LEU N N 125.110 0.3 1 859 81 81 GLU H H 11.060 0.03 1 860 81 81 GLU HA H 4.160 0.03 1 861 81 81 GLU HB2 H 1.820 0.03 1 862 81 81 GLU HB3 H 1.820 0.03 1 863 81 81 GLU HG2 H 2.300 0.03 2 864 81 81 GLU HG3 H 2.230 0.03 2 865 81 81 GLU C C 178.300 0.3 1 866 81 81 GLU CA C 57.070 0.3 1 867 81 81 GLU CB C 30.710 0.3 1 868 81 81 GLU CG C 37.210 0.3 1 869 81 81 GLU N N 124.830 0.3 1 870 82 82 GLY H H 8.730 0.03 1 871 82 82 GLY HA2 H 3.690 0.03 2 872 82 82 GLY HA3 H 3.910 0.03 2 873 82 82 GLY C C 174.660 0.3 1 874 82 82 GLY CA C 45.830 0.3 1 875 82 82 GLY N N 109.060 0.3 1 876 83 83 HIS H H 7.460 0.03 1 877 83 83 HIS HA H 4.330 0.03 1 878 83 83 HIS HB2 H 3.340 0.03 2 879 83 83 HIS HB3 H 2.560 0.03 2 880 83 83 HIS C C 174.410 0.3 1 881 83 83 HIS CA C 56.770 0.3 1 882 83 83 HIS CB C 31.930 0.3 1 883 83 83 HIS N N 119.550 0.3 1 884 84 84 HIS HA H 4.870 0.03 1 885 84 84 HIS HB2 H 3.160 0.03 2 886 84 84 HIS HB3 H 3.320 0.03 2 887 84 84 HIS CA C 55.970 0.3 1 888 84 84 HIS CB C 31.010 0.3 1 889 85 85 ARG H H 8.320 0.03 1 890 85 85 ARG HA H 4.750 0.03 1 891 85 85 ARG HB2 H 1.760 0.03 2 892 85 85 ARG HB3 H 1.940 0.03 2 893 85 85 ARG HG2 H 1.430 0.03 2 894 85 85 ARG HG3 H 1.600 0.03 2 895 85 85 ARG HD2 H 3.230 0.03 1 896 85 85 ARG HD3 H 3.230 0.03 1 897 85 85 ARG C C 173.720 0.3 1 898 85 85 ARG CA C 54.900 0.3 1 899 85 85 ARG CB C 32.200 0.3 1 900 85 85 ARG CG C 26.260 0.3 1 901 85 85 ARG CD C 43.440 0.3 1 902 85 85 ARG N N 119.610 0.3 1 903 86 86 PHE H H 9.260 0.03 1 904 86 86 PHE HA H 5.120 0.03 1 905 86 86 PHE HB2 H 2.890 0.03 2 906 86 86 PHE HB3 H 3.160 0.03 2 907 86 86 PHE HD1 H 6.780 0.03 3 908 86 86 PHE C C 173.870 0.3 1 909 86 86 PHE CA C 57.330 0.3 1 910 86 86 PHE CB C 40.350 0.3 1 911 86 86 PHE N N 124.980 0.3 1 912 87 87 SER H H 8.020 0.03 1 913 87 87 SER HA H 5.000 0.03 1 914 87 87 SER HB2 H 3.580 0.03 2 915 87 87 SER HB3 H 3.780 0.03 2 916 87 87 SER C C 175.940 0.3 1 917 87 87 SER CA C 57.690 0.3 1 918 87 87 SER CB C 65.990 0.3 1 919 87 87 SER N N 124.520 0.3 1 920 88 88 ILE H H 8.360 0.03 1 921 88 88 ILE HA H 4.270 0.03 1 922 88 88 ILE HB H 1.580 0.03 1 923 88 88 ILE HG12 H 1.820 0.03 1 924 88 88 ILE HG13 H 0.710 0.03 1 925 88 88 ILE HG2 H 0.370 0.03 1 926 88 88 ILE HD1 H 0.870 0.03 1 927 88 88 ILE C C 172.290 0.3 1 928 88 88 ILE CA C 61.720 0.3 1 929 88 88 ILE CB C 39.030 0.3 1 930 88 88 ILE CG1 C 27.710 0.3 1 931 88 88 ILE CG2 C 18.170 0.3 1 932 88 88 ILE CD1 C 13.840 0.3 1 933 88 88 ILE N N 122.900 0.3 1 934 89 89 VAL H H 8.410 0.03 1 935 89 89 VAL HA H 4.140 0.03 1 936 89 89 VAL HB H 1.850 0.03 1 937 89 89 VAL HG1 H 0.540 0.03 2 938 89 89 VAL HG2 H 0.720 0.03 2 939 89 89 VAL C C 175.740 0.3 1 940 89 89 VAL CA C 61.420 0.3 1 941 89 89 VAL CB C 32.990 0.3 1 942 89 89 VAL CG1 C 20.550 0.3 1 943 89 89 VAL CG2 C 21.020 0.3 1 944 89 89 VAL N N 127.420 0.3 1 945 90 90 TYR H H 8.680 0.03 1 946 90 90 TYR HA H 4.540 0.03 1 947 90 90 TYR HB2 H 2.770 0.03 2 948 90 90 TYR HB3 H 3.280 0.03 2 949 90 90 TYR HD1 H 7.210 0.03 3 950 90 90 TYR HE1 H 6.830 0.03 3 951 90 90 TYR C C 175.350 0.3 1 952 90 90 TYR CA C 58.970 0.3 1 953 90 90 TYR CB C 39.470 0.3 1 954 90 90 TYR N N 126.140 0.3 1 955 91 91 SER H H 7.850 0.03 1 956 91 91 SER HA H 4.260 0.03 1 957 91 91 SER HB2 H 3.880 0.03 1 958 91 91 SER HB3 H 3.880 0.03 1 959 91 91 SER C C 175.200 0.3 1 960 91 91 SER CA C 59.960 0.3 1 961 91 91 SER CB C 64.870 0.3 1 962 91 91 SER N N 121.960 0.3 1 stop_ save_