data_6234 #Corrected using PDB structure: 1THQA # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 29 P CA 57.26 63.50 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 25 D CB 40.51 45.62 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 18 W N 117.71 129.57 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #N/A 0.30 0.70 N/A -0.10 0.10 # #bmr6234.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6234.str file): #HA CA CB CO N HN #N/A +0.50 +0.50 N/A -0.10 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN # N/A +/-0.14 +/-0.15 N/A +/-0.38 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #N/A 0.968 0.995 N/A 0.834 0.566 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #N/A 0.738 0.729 N/A 1.922 0.365 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shifts of PagP in CYFOS-7 detergent ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hwang Peter M. . 2 Bishop Russell E. . 3 Kay Lewis E. . stop_ _BMRB_accession_number 6234 _BMRB_flat_file_name bmr6234.str _Entry_type new _Submission_date 2004-06-11 _Accession_date 2004-06-11 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 117 '15N chemical shifts' 117 '13C chemical shifts' 232 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; The integral membrane enzyme PagP alternates between two dynamically distinct states. ; _Citation_status "in press" _Citation_type journal _MEDLINE_UI_code . _PubMed_ID . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hwang Peter M. . 2 Bishop Russell E. . 3 Kay Lewis E. . stop_ _Journal_abbreviation "Proc. Natl. Acad. Sci. U. S. A." _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year ? save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "PagP in CYFOS-7" _Abbreviation_common CYFOS-7 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "PagP in CYFOS-7" $PagP stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "not present" save_ ######################## # Monomeric polymers # ######################## save_PagP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PagP _Name_variant . _Mol_thiol_state "not present" ############################## # Polymer residue sequence # ############################## _Residue_count 169 _Mol_residue_sequence ; MNADEWMTTFRENIAQTWQQ PEHYDLYIPAITWHARFAYD KEKTDRYNERPWGGGFGLSR WDEKGNWHGLYAMAFKDSWN KWEPIAGYGWESTWRPLADE NFHLGLGFTAGVTARDNWNY IPLPVLLPLASVGYGPVTFQ MTYIPGTYNNGNVYFAWMRF QFLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 ALA 4 ASP 5 GLU 6 TRP 7 MET 8 THR 9 THR 10 PHE 11 ARG 12 GLU 13 ASN 14 ILE 15 ALA 16 GLN 17 THR 18 TRP 19 GLN 20 GLN 21 PRO 22 GLU 23 HIS 24 TYR 25 ASP 26 LEU 27 TYR 28 ILE 29 PRO 30 ALA 31 ILE 32 THR 33 TRP 34 HIS 35 ALA 36 ARG 37 PHE 38 ALA 39 TYR 40 ASP 41 LYS 42 GLU 43 LYS 44 THR 45 ASP 46 ARG 47 TYR 48 ASN 49 GLU 50 ARG 51 PRO 52 TRP 53 GLY 54 GLY 55 GLY 56 PHE 57 GLY 58 LEU 59 SER 60 ARG 61 TRP 62 ASP 63 GLU 64 LYS 65 GLY 66 ASN 67 TRP 68 HIS 69 GLY 70 LEU 71 TYR 72 ALA 73 MET 74 ALA 75 PHE 76 LYS 77 ASP 78 SER 79 TRP 80 ASN 81 LYS 82 TRP 83 GLU 84 PRO 85 ILE 86 ALA 87 GLY 88 TYR 89 GLY 90 TRP 91 GLU 92 SER 93 THR 94 TRP 95 ARG 96 PRO 97 LEU 98 ALA 99 ASP 100 GLU 101 ASN 102 PHE 103 HIS 104 LEU 105 GLY 106 LEU 107 GLY 108 PHE 109 THR 110 ALA 111 GLY 112 VAL 113 THR 114 ALA 115 ARG 116 ASP 117 ASN 118 TRP 119 ASN 120 TYR 121 ILE 122 PRO 123 LEU 124 PRO 125 VAL 126 LEU 127 LEU 128 PRO 129 LEU 130 ALA 131 SER 132 VAL 133 GLY 134 TYR 135 GLY 136 PRO 137 VAL 138 THR 139 PHE 140 GLN 141 MET 142 THR 143 TYR 144 ILE 145 PRO 146 GLY 147 THR 148 TYR 149 ASN 150 ASN 151 GLY 152 ASN 153 VAL 154 TYR 155 PHE 156 ALA 157 TRP 158 MET 159 ARG 160 PHE 161 GLN 162 PHE 163 LEU 164 GLU 165 HIS 166 HIS 167 HIS 168 HIS 169 HIS 170 HIS stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-07-29 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 1MM4 "A Chain A, Solution Nmr Structure Of The OuterMembrane Enzyme Pagp In Dpc Micelles" 100.00 170 100 100 1e-107 PDB 1MM5 "A Chain A, Solution Nmr Structure Of The OuterMembrane Enzyme Pagp In Og Micelles" 100.00 170 100 100 1e-107 DBJ BAA35265.1 "Hypothetical 18.4 kd protein in cspE5'region. [Escherichia coli K12]" 108.97 156 100 100 1e-96 DBJ BAB34084.1 "hypothetical protein [Escherichia coliO157:H7]" 91.40 186 99 99 10e-101 GenBank AAA67555.1 putative 91.40 186 100 100 10e-101 GenBank AAB40822.1 "hypothetical protein [Escherichia coli]" 91.40 186 100 100 10e-101 GenBank AAC73723.1 "orf, hypothetical protein; palmitoyltransferase for Lipid A, outer membrane integral protein[Escherichia coli K12]" 91.40 186 100 100 10e-101 GenBank AAN86719.1 "CrcA [Escherichia coli]" 91.40 186 100 100 10e-101 GenBank AAG54957.1 "orf, hypothetical protein [Escherichiacoli O157:H7 EDL933]" 91.40 186 99 99 10e-101 PIR D64796 "crcA protein - Escherichia coli (strainK-12)" 91.40 186 100 100 10e-101 PIR A85562 "hypothetical protein crcA [imported] -Escherichia coli (strain O157:H7, substrain EDL933)" 91.40 186 99 99 10e-101 PIR E90711 "hypothetical protein ECs0661 [imported] -Escherichia coli (strain O157:H7, substrain RIMD0509952)" 91.40 186 99 99 10e-101 REF NP_415155.1 "orf, hypothetical protein; palmitoyltransferase for Lipid A, outer membrane integral protein[Escherichia coli K12]" 91.40 186 100 100 10e-101 REF NP_286349.1 "orf, hypothetical protein [Escherichiacoli O157:H7 EDL933]" 91.40 186 99 99 10e-101 REF NP_308688.1 "hypothetical protein ECs0661[Escherichia coli O157:H7]" 91.40 186 99 99 10e-101 REF NP_706587.1 "orf, conserved hypothetical protein[Shigella flexneri 2a str. 301]" 91.40 186 99 99 9e-99 REF NP_752642.1 "CrcA protein [Escherichia coli CFT073]" 91.40 186 99 99 3e-99 SWISS-PROT P37001 "CRCA_ECOLI CrcA protein" 91.40 186 100 100 10e-101 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PagP "E. coli" 562 Eubacteria . Escherichia coli 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 $PagP 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PagP 1.0 mM "[U-13C; U-15N; U-2H]" CYFOS-7 . mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 save_ save_spectrometer2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 ? n/a temperature 318 ? K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 water H 1 protons ppm 4.5819 direct internal ? ? ? ? urea N 15 nitrogen ppm 78.98 indirect external ? ? ? ? acetate C 13 'methyl carbon' ppm 25.85 indirect external ? ? ? ? stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_PagPin_CYFOS-7 _Saveframe_category assigned_chemical_shifts _Details ; The protein was uniformly deuterated (except at exchangeable sites). Deuteration will change the chemical shift values. ; loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "PagP in CYFOS-7" loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 ASN CA C 52.52 0.1 1 2 2 ASN CB C 38.98 0.1 1 3 3 ALA N N 125.74 0.1 1 4 3 ALA H H 8.87 0.01 1 5 3 ALA CA C 55.46 0.1 1 6 3 ALA CB C 18.40 0.1 1 7 4 ASP N N 117.38 0.1 1 8 4 ASP H H 8.24 0.01 1 9 4 ASP CA C 57.38 0.1 1 10 4 ASP CB C 40.24 0.1 1 11 5 GLU N N 120.77 0.1 1 12 5 GLU H H 7.89 0.01 1 13 5 GLU CA C 58.81 0.1 1 14 5 GLU CB C 29.24 0.1 1 15 6 TRP N N 122.12 0.1 1 16 6 TRP H H 7.83 0.01 1 17 6 TRP CA C 60.94 0.1 1 18 6 TRP CB C 28.95 0.1 1 19 7 MET N N 118.89 0.1 1 20 7 MET H H 8.33 0.01 1 21 7 MET CA C 59.20 0.1 1 22 7 MET CB C 32.02 0.1 1 23 8 THR N N 116.77 0.1 1 24 8 THR H H 8.03 0.01 1 25 8 THR CA C 67.01 0.1 1 26 8 THR CB C 68.60 0.1 1 27 9 THR N N 119.88 0.1 1 28 9 THR H H 7.78 0.01 1 29 9 THR CA C 67.02 0.1 1 30 9 THR CB C 68.34 0.1 1 31 10 PHE N N 122.08 0.1 1 32 10 PHE H H 8.10 0.01 1 33 10 PHE CA C 61.09 0.1 1 34 10 PHE CB C 39.04 0.1 1 35 11 ARG N N 118.25 0.1 1 36 11 ARG H H 8.18 0.01 1 37 11 ARG CA C 60.26 0.1 1 38 11 ARG CB C 29.72 0.1 1 39 12 GLU N N 118.92 0.1 1 40 12 GLU H H 8.28 0.01 1 41 12 GLU CA C 59.06 0.1 1 42 12 GLU CB C 28.56 0.1 1 43 13 ASN N N 119.91 0.1 1 44 13 ASN H H 8.25 0.01 1 45 13 ASN CA C 55.67 0.1 1 46 13 ASN CB C 37.79 0.1 1 47 14 ILE N N 124.87 0.1 1 48 14 ILE H H 7.84 0.01 1 49 14 ILE CA C 66.33 0.1 1 50 14 ILE CB C 37.50 0.1 1 51 15 ALA N N 123.07 0.1 1 52 15 ALA H H 8.20 0.01 1 53 15 ALA CA C 55.94 0.1 1 54 15 ALA CB C 17.98 0.1 1 55 16 GLN N N 115.72 0.1 1 56 16 GLN H H 8.43 0.01 1 57 16 GLN CA C 58.80 0.1 1 58 16 GLN CB C 28.24 0.1 1 59 17 THR N N 116.44 0.1 1 60 17 THR H H 7.27 0.01 1 61 17 THR CA C 67.35 0.1 1 62 17 THR CB C 68.04 0.1 1 63 18 TRP N N 117.71 0.1 1 64 18 TRP H H 7.21 0.01 1 65 18 TRP CA C 58.70 0.1 1 66 18 TRP CB C 30.40 0.1 1 67 19 GLN N N 112.55 0.1 1 68 19 GLN H H 8.23 0.01 1 69 19 GLN CA C 58.09 0.1 1 70 19 GLN CB C 29.33 0.1 1 72 20 GLN H H 7.74 0.01 1 73 20 GLN CA C 53.06 0.1 1 74 20 GLN CB C 29.11 0.1 1 75 21 PRO CA C 63.79 0.1 1 76 21 PRO CB C 31.58 0.1 1 77 22 GLU N N 118.69 0.1 1 78 22 GLU H H 8.24 0.01 1 79 22 GLU CA C 56.33 0.1 1 80 22 GLU CB C 32.96 0.1 1 81 23 HIS N N 114.51 0.1 1 82 23 HIS H H 8.01 0.01 1 83 23 HIS CA C 54.08 0.1 1 84 23 HIS CB C 32.76 0.1 1 85 24 TYR N N 119.62 0.1 1 86 24 TYR H H 8.32 0.01 1 87 24 TYR CA C 55.88 0.1 1 88 24 TYR CB C 40.40 0.1 1 89 25 ASP N N 120.49 0.1 1 90 25 ASP H H 8.81 0.01 1 91 25 ASP CA C 55.94 0.1 1 92 25 ASP CB C 40.30 0.1 1 93 26 LEU N N 122.10 0.1 1 94 26 LEU H H 9.08 0.01 1 95 26 LEU CA C 53.74 0.1 1 96 26 LEU CB C 46.00 0.1 1 97 27 TYR N N 125.31 0.1 1 98 27 TYR H H 8.62 0.01 1 99 27 TYR CA C 57.48 0.1 1 100 27 TYR CB C 40.38 0.1 1 102 28 ILE H H 9.09 0.01 1 103 28 ILE CA C 57.33 0.1 1 106 37 PHE N N 120.71 0.1 1 107 37 PHE H H 7.98 0.01 1 108 37 PHE CA C 57.93 0.1 1 109 37 PHE CB C 38.62 0.1 1 110 38 ALA N N 124.48 0.1 1 111 38 ALA H H 7.75 0.01 1 112 38 ALA CA C 52.36 0.1 1 113 38 ALA CB C 19.42 0.1 1 114 39 TYR N N 119.27 0.1 1 115 39 TYR H H 7.68 0.01 1 116 39 TYR CA C 58.17 0.1 1 117 39 TYR CB C 38.42 0.1 1 118 40 ASP N N 122.11 0.1 1 119 40 ASP H H 8.00 0.01 1 120 40 ASP CA C 54.21 0.1 1 121 40 ASP CB C 41.06 0.1 1 122 41 LYS N N 122.12 0.1 1 123 41 LYS H H 7.90 0.01 1 124 41 LYS CA C 57.03 0.1 1 125 41 LYS CB C 32.39 0.1 1 126 42 GLU N N 120.13 0.1 1 127 42 GLU H H 8.19 0.01 1 128 42 GLU CA C 56.94 0.1 1 129 42 GLU CB C 29.69 0.1 1 130 43 LYS N N 121.52 0.1 1 131 43 LYS H H 7.93 0.01 1 132 43 LYS CA C 56.56 0.1 1 133 43 LYS CB C 32.46 0.1 1 134 44 THR N N 115.11 0.1 1 135 44 THR H H 7.89 0.01 1 136 44 THR CA C 62.02 0.1 1 137 44 THR CB C 69.83 0.1 1 138 45 ASP N N 122.90 0.1 1 139 45 ASP H H 8.11 0.01 1 140 45 ASP CA C 54.47 0.1 1 141 45 ASP CB C 41.18 0.1 1 142 46 ARG N N 120.93 0.1 1 143 46 ARG H H 8.00 0.01 1 144 46 ARG CA C 56.45 0.1 1 145 46 ARG CB C 30.45 0.1 1 146 47 TYR N N 120.71 0.1 1 147 47 TYR H H 7.98 0.01 1 148 47 TYR CA C 57.93 0.1 1 149 47 TYR CB C 38.62 0.1 1 150 48 ASN N N 120.52 0.1 1 151 48 ASN H H 8.18 0.01 1 152 48 ASN CA C 53.25 0.1 1 153 48 ASN CB C 39.49 0.1 1 155 49 GLU H H 8.17 0.01 1 158 54 GLY N N 103.96 0.1 1 159 54 GLY H H 8.04 0.01 1 160 54 GLY CA C 45.32 0.1 1 161 55 GLY N N 105.58 0.1 1 162 55 GLY H H 8.41 0.01 1 163 55 GLY CA C 46.87 0.1 1 164 56 PHE N N 119.01 0.1 1 165 56 PHE H H 8.81 0.01 1 166 56 PHE CA C 55.87 0.1 1 168 57 GLY N N 107.70 0.1 1 169 57 GLY H H 8.93 0.01 1 170 57 GLY CA C 47.12 0.1 1 171 58 LEU N N 118.05 0.1 1 172 58 LEU H H 8.93 0.01 1 173 58 LEU CA C 53.47 0.1 1 174 58 LEU CB C 45.59 0.1 1 175 59 SER N N 114.52 0.1 1 176 59 SER H H 8.66 0.01 1 177 59 SER CA C 57.91 0.1 1 178 59 SER CB C 66.01 0.1 1 179 60 ARG N N 116.71 0.1 1 180 60 ARG H H 8.73 0.01 1 181 60 ARG CA C 55.17 0.1 1 182 60 ARG CB C 32.58 0.1 1 183 61 TRP N N 121.02 0.1 1 184 61 TRP H H 8.26 0.01 1 185 61 TRP CA C 54.84 0.1 1 186 61 TRP CB C 30.10 0.1 1 187 62 ASP N N 123.49 0.1 1 188 62 ASP H H 9.28 0.01 1 189 62 ASP CA C 52.73 0.1 1 190 62 ASP CB C 41.86 0.1 1 191 63 GLU N N 118.70 0.1 1 192 63 GLU H H 9.00 0.01 1 193 63 GLU CA C 59.20 0.1 1 194 63 GLU CB C 28.63 0.1 1 195 64 LYS N N 119.50 0.1 1 196 64 LYS H H 8.02 0.01 1 197 64 LYS CA C 56.67 0.1 1 199 65 GLY N N 108.43 0.1 1 200 65 GLY H H 8.26 0.01 1 201 65 GLY CA C 44.93 0.1 1 202 66 ASN N N 120.85 0.1 1 203 66 ASN H H 8.36 0.01 1 204 66 ASN CA C 52.71 0.1 1 205 66 ASN CB C 38.42 0.1 1 206 67 TRP N N 123.24 0.1 1 207 67 TRP H H 7.59 0.01 1 208 67 TRP CA C 58.97 0.1 1 209 67 TRP CB C 30.61 0.1 1 210 68 HIS N N 122.89 0.1 1 211 68 HIS H H 7.22 0.01 1 212 68 HIS CA C 54.13 0.1 1 214 69 GLY N N 107.60 0.1 1 215 69 GLY H H 8.22 0.01 1 216 69 GLY CA C 44.26 0.1 1 217 70 LEU N N 122.50 0.1 1 218 70 LEU H H 8.82 0.01 1 219 70 LEU CA C 53.30 0.1 1 220 70 LEU CB C 45.49 0.1 1 221 71 TYR N N 119.63 0.1 1 222 71 TYR H H 8.53 0.01 1 223 71 TYR CA C 56.14 0.1 1 224 71 TYR CB C 41.71 0.1 1 225 72 ALA N N 120.31 0.1 1 226 72 ALA H H 8.62 0.01 1 227 72 ALA CA C 51.26 0.1 1 228 72 ALA CB C 21.12 0.1 1 229 73 MET N N 118.74 0.1 1 230 73 MET H H 9.11 0.01 1 231 73 MET CA C 54.00 0.1 1 232 73 MET CB C 38.43 0.1 1 233 74 ALA N N 120.05 0.1 1 234 74 ALA H H 8.41 0.01 1 235 74 ALA CA C 51.80 0.1 1 236 74 ALA CB C 22.67 0.1 1 238 75 PHE H H 7.84 0.01 1 241 78 SER N N 114.14 0.1 1 242 78 SER H H 8.44 0.01 1 243 78 SER CA C 61.01 0.1 1 244 78 SER CB C 62.60 0.1 1 245 79 TRP N N 123.72 0.1 1 246 79 TRP H H 8.38 0.01 1 247 79 TRP CA C 57.19 0.1 1 248 79 TRP CB C 28.16 0.1 1 249 80 ASN N N 116.13 0.1 1 250 80 ASN H H 8.34 0.01 1 251 80 ASN CA C 54.61 0.1 1 252 80 ASN CB C 37.66 0.1 1 253 81 LYS N N 120.09 0.1 1 254 81 LYS H H 8.12 0.01 1 255 81 LYS CA C 54.22 0.1 1 258 82 TRP H H 8.69 0.01 1 260 84 PRO CA C 60.78 0.1 1 261 84 PRO CB C 33.29 0.1 1 262 85 ILE N N 122.22 0.1 1 263 85 ILE H H 9.21 0.01 1 264 85 ILE CA C 60.63 0.1 1 265 85 ILE CB C 41.57 0.1 1 266 86 ALA N N 128.06 0.1 1 267 86 ALA H H 8.29 0.01 1 268 86 ALA CA C 50.36 0.1 1 270 87 GLY N N 107.04 0.1 1 271 87 GLY H H 7.73 0.01 1 272 87 GLY CA C 46.66 0.1 1 273 88 TYR N N 118.06 0.1 1 274 88 TYR H H 8.74 0.01 1 275 88 TYR CA C 54.55 0.1 1 277 89 GLY N N 120.46 0.1 1 278 89 GLY H H 9.45 0.01 1 279 89 GLY CA C 43.96 0.1 1 280 90 TRP N N 122.27 0.1 1 281 90 TRP H H 8.12 0.01 1 282 90 TRP CA C 55.16 0.1 1 283 90 TRP CB C 31.58 0.1 1 284 91 GLU N N 121.26 0.1 1 285 91 GLU H H 7.71 0.01 1 286 91 GLU CA C 55.35 0.1 1 287 91 GLU CB C 34.26 0.1 1 288 92 SER N N 122.13 0.1 1 289 92 SER H H 7.46 0.01 1 290 92 SER CA C 57.74 0.1 1 291 92 SER CB C 62.74 0.1 1 292 93 THR N N 123.65 0.1 1 293 93 THR H H 8.00 0.01 1 294 93 THR CA C 62.40 0.1 1 295 93 THR CB C 70.57 0.1 1 296 94 TRP N N 128.88 0.1 1 297 94 TRP H H 9.99 0.01 1 298 94 TRP CA C 58.20 0.1 1 299 94 TRP CB C 33.09 0.1 1 301 95 ARG H H 8.81 0.01 1 302 95 ARG CA C 53.54 0.1 1 303 95 ARG CB C 30.05 0.1 1 304 96 PRO CA C 63.94 0.1 1 305 96 PRO CB C 32.69 0.1 1 306 97 LEU N N 120.07 0.1 1 307 97 LEU H H 8.65 0.01 1 308 97 LEU CA C 53.26 0.1 1 309 97 LEU CB C 42.23 0.1 1 310 98 ALA N N 122.48 0.1 1 311 98 ALA H H 8.51 0.01 1 312 98 ALA CA C 54.61 0.1 1 313 98 ALA CB C 18.17 0.1 1 314 99 ASP N N 114.32 0.1 1 315 99 ASP H H 7.05 0.01 1 316 99 ASP CA C 53.27 0.1 1 317 99 ASP CB C 40.27 0.1 1 318 100 GLU N N 127.91 0.1 1 319 100 GLU H H 8.60 0.01 1 320 100 GLU CA C 57.70 0.1 1 321 100 GLU CB C 29.02 0.1 1 322 101 ASN N N 116.57 0.1 1 323 101 ASN H H 8.57 0.01 1 324 101 ASN CA C 54.75 0.1 1 325 101 ASN CB C 37.77 0.1 1 326 102 PHE N N 121.15 0.1 1 327 102 PHE H H 7.30 0.01 1 328 102 PHE CA C 58.06 0.1 1 329 102 PHE CB C 39.02 0.1 1 330 103 HIS N N 122.54 0.1 1 331 103 HIS H H 7.78 0.01 1 332 103 HIS CA C 52.42 0.1 1 333 103 HIS CB C 30.41 0.1 1 334 104 LEU N N 122.31 0.1 1 335 104 LEU H H 8.69 0.01 1 336 104 LEU CA C 54.35 0.1 1 338 105 GLY N N 111.37 0.1 1 339 105 GLY H H 8.88 0.01 1 340 105 GLY CA C 45.60 0.1 1 341 106 LEU N N 119.47 0.1 1 342 106 LEU H H 8.30 0.01 1 343 106 LEU CA C 54.22 0.1 1 345 107 GLY N N 113.66 0.1 1 346 107 GLY H H 9.49 0.01 1 347 107 GLY CA C 47.17 0.1 1 348 108 PHE N N 121.70 0.1 1 349 108 PHE H H 9.17 0.01 1 350 108 PHE CA C 56.33 0.1 1 351 108 PHE CB C 42.41 0.1 1 352 109 THR N N 113.14 0.1 1 353 109 THR H H 9.54 0.01 1 354 109 THR CA C 57.97 0.1 1 355 109 THR CB C 71.23 0.1 1 356 110 ALA N N 131.24 0.1 1 357 110 ALA H H 8.60 0.01 1 358 110 ALA CA C 49.91 0.1 1 360 111 GLY N N 108.91 0.1 1 361 111 GLY H H 8.97 0.01 1 362 111 GLY CA C 45.82 0.1 1 363 112 VAL N N 115.46 0.1 1 364 112 VAL H H 9.10 0.01 1 365 112 VAL CA C 59.49 0.1 1 366 112 VAL CB C 35.29 0.1 1 367 113 THR N N 117.08 0.1 1 368 113 THR H H 8.49 0.01 1 369 113 THR CA C 58.48 0.1 1 370 113 THR CB C 71.48 0.1 1 371 114 ALA N N 124.79 0.1 1 372 114 ALA H H 7.71 0.01 1 376 115 ARG H H 8.33 0.01 1 378 117 ASN H H 8.46 0.01 1 381 128 PRO CA C 62.44 0.1 1 382 128 PRO CB C 32.72 0.1 1 383 129 LEU N N 122.68 0.1 1 384 129 LEU H H 8.01 0.01 1 385 129 LEU CA C 54.06 0.1 1 386 129 LEU CB C 47.55 0.1 1 387 130 ALA N N 122.60 0.1 1 388 130 ALA H H 8.24 0.01 1 389 130 ALA CA C 51.56 0.1 1 390 130 ALA CB C 23.30 0.1 1 391 131 SER N N 112.91 0.1 1 392 131 SER H H 8.76 0.01 1 393 131 SER CA C 58.02 0.1 1 394 131 SER CB C 65.79 0.1 1 395 132 VAL N N 115.54 0.1 1 396 132 VAL H H 8.68 0.01 1 397 132 VAL CA C 59.90 0.1 1 399 133 GLY N N 111.37 0.1 1 400 133 GLY H H 8.88 0.01 1 401 133 GLY CA C 46.00 0.1 1 402 134 TYR N N 119.50 0.1 1 403 134 TYR H H 8.39 0.01 1 404 134 TYR CA C 57.06 0.1 1 407 135 GLY H H 8.77 0.01 1 408 135 GLY CA C 44.65 0.1 1 409 136 PRO CA C 64.15 0.1 1 410 136 PRO CB C 33.08 0.1 1 411 137 VAL N N 123.76 0.1 1 412 137 VAL H H 7.65 0.01 1 413 137 VAL CA C 62.23 0.1 1 414 137 VAL CB C 33.09 0.1 1 415 138 THR N N 122.87 0.1 1 416 138 THR H H 8.08 0.01 1 417 138 THR CA C 62.28 0.1 1 418 138 THR CB C 71.33 0.1 1 419 139 PHE N N 130.25 0.1 1 420 139 PHE H H 9.15 0.01 1 421 139 PHE CA C 57.12 0.1 1 422 139 PHE CB C 39.82 0.1 1 423 140 GLN N N 130.41 0.1 1 424 140 GLN H H 8.28 0.01 1 425 140 GLN CA C 53.58 0.1 1 426 140 GLN CB C 33.36 0.1 1 427 141 MET N N 119.87 0.1 1 428 141 MET H H 8.60 0.01 1 429 141 MET CA C 54.03 0.1 1 430 141 MET CB C 37.55 0.1 1 431 142 THR N N 112.74 0.1 1 432 142 THR H H 8.42 0.01 1 433 142 THR CA C 59.86 0.1 1 434 142 THR CB C 70.80 0.1 1 435 143 TYR N N 124.22 0.1 1 436 143 TYR H H 7.74 0.01 1 437 143 TYR CA C 55.94 0.1 1 438 143 TYR CB C 43.04 0.1 1 440 144 ILE H H 8.14 0.01 1 443 157 TRP N N 120.69 0.1 1 444 157 TRP H H 8.77 0.01 1 445 157 TRP CA C 55.89 0.1 1 446 157 TRP CB C 31.76 0.1 1 447 158 MET N N 116.88 0.1 1 448 158 MET H H 8.82 0.01 1 449 158 MET CA C 55.93 0.1 1 450 158 MET CB C 31.89 0.1 1 451 159 ARG N N 126.47 0.1 1 452 159 ARG H H 9.32 0.01 1 453 159 ARG CA C 53.92 0.1 1 454 159 ARG CB C 33.26 0.1 1 455 160 PHE N N 128.24 0.1 1 456 160 PHE H H 9.34 0.01 1 457 160 PHE CA C 56.08 0.1 1 458 160 PHE CB C 41.40 0.1 1 459 161 GLN N N 126.72 0.1 1 460 161 GLN H H 8.52 0.01 1 461 161 GLN CA C 55.76 0.1 1 462 161 GLN CB C 31.96 0.1 1 464 162 PHE H H 9.06 0.01 1 stop_ save_