data_6250 #Corrected using PDB structure: 1KDB_ # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 82 T HA 4.02 5.03 # 98 M HA 5.00 4.06 # #After reference correction, the following residues still #have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted #120 T CA 61.71 67.70 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.00 -0.09 0.09 N/A -0.84 0.00 # #bmr6250.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6250.str file): #HA CA CB CO N HN #N/A -0.00 -0.00 N/A -0.84 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.13 +/-0.19 N/A +/-0.43 +/-0.06 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.802 0.962 0.995 N/A 0.849 0.716 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.142 0.611 0.857 N/A 2.040 0.273 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone Chemical Shift Assignments for G88W121 fragment of Staphylococcal Nuclease ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Feng Yingang . . 2 Liu Dongsheng . . 3 Wang Jinfeng . . stop_ _BMRB_accession_number 6250 _BMRB_flat_file_name bmr6250.str _Entry_type new _Submission_date 2004-06-24 _Accession_date 2004-06-25 _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' 288 '15N chemical shifts' 99 '13C chemical shifts' 185 stop_ loop_ _Related_BMRB_accession_number _Relationship 6251 V66W121 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Native-like partially folded conformations and folding process revealed in the N-terminal large fragments of staphylococcal nuclease: a study by NMR spectroscopy ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 12850150 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Feng Yingang . . 2 Liu Dongsheng . . 3 Wang Jinfeng . . stop_ _Journal_abbreviation "J. Mol. Biol." _Journal_volume 330 _Journal_issue 4 _Page_first 821 _Page_last 837 _Year 2003 save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name G88W121 _Abbreviation_common G88W121 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label G88W121 $G88W121 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "not present" save_ ######################## # Monomeric polymers # ######################## save_G88W121 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common G88W121 _Name_variant . _Abbreviation_common G88W121 _Mol_thiol_state "not present" ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; ATSTKKLHKEPATLIKAIDG DTVKLMYKGQPMTFRLLLVD TPETKHPKKGVEKYGPEASA FTKKMVENAKKIEVEFDKGQ RTDKYGRWLAYIYADGKMVN EALVRQGLAKVAYVYKPNNT H ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 THR 3 SER 4 THR 5 LYS 6 LYS 7 LEU 8 HIS 9 LYS 10 GLU 11 PRO 12 ALA 13 THR 14 LEU 15 ILE 16 LYS 17 ALA 18 ILE 19 ASP 20 GLY 21 ASP 22 THR 23 VAL 24 LYS 25 LEU 26 MET 27 TYR 28 LYS 29 GLY 30 GLN 31 PRO 32 MET 33 THR 34 PHE 35 ARG 36 LEU 37 LEU 38 LEU 39 VAL 40 ASP 41 THR 42 PRO 43 GLU 44 THR 45 LYS 46 HIS 47 PRO 48 LYS 49 LYS 50 GLY 51 VAL 52 GLU 53 LYS 54 TYR 55 GLY 56 PRO 57 GLU 58 ALA 59 SER 60 ALA 61 PHE 62 THR 63 LYS 64 LYS 65 MET 66 VAL 67 GLU 68 ASN 69 ALA 70 LYS 71 LYS 72 ILE 73 GLU 74 VAL 75 GLU 76 PHE 77 ASP 78 LYS 79 GLY 80 GLN 81 ARG 82 THR 83 ASP 84 LYS 85 TYR 86 GLY 87 ARG 88 TRP 89 LEU 90 ALA 91 TYR 92 ILE 93 TYR 94 ALA 95 ASP 96 GLY 97 LYS 98 MET 99 VAL 100 ASN 101 GLU 102 ALA 103 LEU 104 VAL 105 ARG 106 GLN 107 GLY 108 LEU 109 ALA 110 LYS 111 VAL 112 ALA 113 TYR 114 VAL 115 TYR 116 LYS 117 PRO 118 ASN 119 ASN 120 THR 121 HIS stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $G88W121 "Staphylococcus aureus" 1280 Eubacteria . Staphylococcus aureus 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 $G88W121 "recombinant technology" "E. coli" . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $G88W121 1 mM "[U-95% 13C; U-95% 15N]" "deuterated acetate" 50 mM "[U-99% 2H]" DSS 50 uM . NaN3 0.02 % . stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix _Version 980 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 1H-15N HSQC HNCACB CBCA(CO)NH HBHA(CBCA)NH HBHA(CBCA)(CO)NH ; save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 0.1 n/a temperature 298 0.2 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 DSS H 1 "methyl protons" ppm 0 direct internal ? ? ? 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_assigned_chemical_shifts _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name G88W121 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 THR H H 8.64 0.01 1 2 2 THR N N 114.86 0.2 1 3 2 THR CA C 61.90 0.5 1 4 2 THR CB C 69.80 0.5 1 5 2 THR HA H 4.40 0.05 1 6 2 THR HB H 4.19 0.05 1 7 3 SER H H 8.55 0.01 1 8 3 SER N N 118.56 0.2 1 9 3 SER CA C 58.00 0.5 1 10 3 SER CB C 63.90 0.5 1 11 3 SER HA H 4.56 0.05 1 12 3 SER HB2 H 3.89 0.05 1 13 3 SER HB3 H 3.89 0.05 1 14 4 THR H H 8.34 0.01 1 15 4 THR N N 116.66 0.2 1 16 4 THR CA C 61.90 0.5 1 17 4 THR CB C 69.50 0.5 1 18 5 LYS H H 8.32 0.01 1 19 5 LYS N N 123.86 0.2 1 20 5 LYS CA C 56.30 0.5 1 21 5 LYS CB C 33.10 0.5 1 22 5 LYS HA H 4.30 0.05 1 23 5 LYS HB2 H 1.76 0.05 1 24 5 LYS HB3 H 1.76 0.05 1 25 6 LYS H H 8.35 0.01 1 26 6 LYS N N 122.86 0.2 1 27 6 LYS CA C 56.20 0.5 1 28 6 LYS CB C 33.00 0.5 1 29 6 LYS HA H 4.26 0.05 1 30 6 LYS HB2 H 1.75 0.05 1 31 6 LYS HB3 H 1.75 0.05 1 32 7 LEU H H 8.21 0.01 1 33 7 LEU N N 122.76 0.2 1 34 7 LEU CA C 54.20 0.5 1 35 7 LEU CB C 42.90 0.5 1 36 7 LEU HA H 4.43 0.05 1 37 7 LEU HB2 H 1.39 0.05 2 38 7 LEU HB3 H 1.68 0.05 2 39 8 HIS H H 8.59 0.01 1 40 8 HIS N N 117.86 0.2 1 41 8 HIS CA C 54.50 0.5 1 42 8 HIS CB C 30.60 0.5 1 43 8 HIS HA H 4.84 0.05 1 44 8 HIS HB2 H 3.23 0.05 2 45 8 HIS HB3 H 3.10 0.05 2 46 9 LYS H H 8.46 0.01 1 47 9 LYS N N 122.66 0.2 1 48 9 LYS CA C 56.80 0.5 1 49 9 LYS CB C 33.70 0.5 1 50 9 LYS HA H 4.40 0.05 1 51 9 LYS HB2 H 1.45 0.05 1 52 9 LYS HB3 H 1.45 0.05 1 53 10 GLU H H 9.02 0.01 1 57 10 GLU HA H 5.03 0.05 1 58 12 ALA H H 8.12 0.01 1 59 12 ALA N N 120.06 0.2 1 60 12 ALA CA C 51.50 0.5 1 61 12 ALA CB C 24.60 0.5 1 62 12 ALA HA H 4.97 0.05 1 63 12 ALA HB H 1.36 0.05 1 64 13 THR H H 8.21 0.01 1 65 13 THR N N 109.16 0.2 1 66 13 THR CA C 60.50 0.5 1 67 13 THR CB C 71.30 0.5 1 68 13 THR HA H 4.70 0.05 1 69 13 THR HB H 4.10 0.05 1 70 14 LEU H H 9.21 0.01 1 71 14 LEU N N 125.16 0.2 1 72 14 LEU CA C 56.80 0.5 1 73 14 LEU CB C 43.00 0.5 1 74 14 LEU HA H 4.14 0.05 1 75 14 LEU HB2 H 1.14 0.05 1 76 14 LEU HB3 H 1.13 0.05 1 77 15 ILE H H 8.47 0.01 1 78 15 ILE N N 125.36 0.2 1 79 15 ILE CB C 38.90 0.5 1 80 15 ILE CA C 64.00 0.5 1 81 15 ILE HA H 4.21 0.05 1 82 15 ILE HB H 1.34 0.05 1 83 16 LYS H H 8.05 0.01 1 84 16 LYS N N 114.76 0.2 1 85 16 LYS CA C 56.40 0.5 1 86 16 LYS CB C 36.10 0.5 1 87 16 LYS HA H 4.37 0.05 1 88 16 LYS HB2 H 1.81 0.05 1 89 16 LYS HB3 H 1.81 0.05 1 90 17 ALA H H 9.60 0.01 1 91 17 ALA N N 130.26 0.2 1 92 17 ALA CA C 52.10 0.5 1 93 17 ALA CB C 18.10 0.5 1 94 17 ALA HA H 4.52 0.05 1 95 17 ALA HB H 1.39 0.05 1 96 18 ILE H H 8.08 0.01 1 97 18 ILE N N 124.96 0.2 1 98 18 ILE CB C 38.30 0.5 1 99 18 ILE CA C 63.20 0.5 1 100 18 ILE HA H 3.98 0.05 1 101 18 ILE HB H 1.54 0.05 1 102 19 ASP H H 8.24 0.01 1 103 19 ASP N N 117.96 0.2 1 104 19 ASP CA C 53.90 0.5 1 106 19 ASP HA H 4.52 0.05 1 107 20 GLY H H 8.58 0.01 1 108 20 GLY N N 103.56 0.2 1 109 20 GLY CA C 47.40 0.5 1 110 20 GLY HA2 H 3.68 0.05 2 111 20 GLY HA3 H 3.52 0.05 2 112 21 ASP H H 7.99 0.01 1 113 21 ASP N N 112.06 0.2 1 114 21 ASP CA C 52.00 0.5 1 115 21 ASP CB C 42.10 0.5 1 116 21 ASP HA H 4.92 0.05 1 117 21 ASP HB2 H 2.91 0.05 2 118 21 ASP HB3 H 2.30 0.05 2 119 22 THR H H 7.60 0.01 1 120 22 THR N N 115.66 0.2 1 121 22 THR CA C 62.30 0.5 1 122 22 THR CB C 69.60 0.5 1 123 22 THR HA H 5.45 0.05 1 124 22 THR HB H 3.76 0.05 1 125 23 VAL H H 9.13 0.01 1 126 23 VAL N N 121.96 0.2 1 127 23 VAL CA C 60.50 0.5 1 128 23 VAL CB C 36.30 0.5 1 129 23 VAL HA H 4.57 0.05 1 130 23 VAL HB H 1.86 0.05 1 131 24 LYS H H 9.35 0.01 1 132 24 LYS N N 127.36 0.2 1 133 24 LYS CA C 55.60 0.5 1 134 24 LYS CB C 34.90 0.5 1 135 24 LYS HA H 5.45 0.05 1 136 25 LEU H H 9.46 0.01 1 137 25 LEU N N 126.66 0.2 1 138 25 LEU CA C 53.00 0.5 1 139 25 LEU CB C 45.90 0.5 1 140 25 LEU HA H 5.22 0.05 1 141 26 MET H H 9.63 0.01 1 142 26 MET N N 121.96 0.2 1 143 26 MET CA C 54.40 0.5 1 144 26 MET CB C 31.80 0.5 1 145 26 MET HA H 4.84 0.05 1 146 27 TYR H H 9.08 0.01 1 147 27 TYR N N 130.36 0.2 1 148 27 TYR CA C 56.80 0.5 1 149 27 TYR CB C 41.00 0.5 1 150 27 TYR HA H 4.93 0.05 1 151 27 TYR HB2 H 3.20 0.05 2 152 27 TYR HB3 H 2.68 0.05 2 153 28 LYS H H 9.30 0.01 1 154 28 LYS N N 127.26 0.2 1 155 28 LYS CA C 56.90 0.5 1 157 28 LYS HA H 3.55 0.05 1 158 29 GLY H H 8.40 0.01 1 159 29 GLY N N 101.96 0.2 1 160 29 GLY CA C 45.50 0.5 1 161 29 GLY HA2 H 4.10 0.05 2 162 29 GLY HA3 H 3.53 0.05 2 163 30 GLN H H 7.98 0.01 1 167 30 GLN HA H 5.01 0.05 1 168 30 GLN HB2 H 2.11 0.05 1 169 30 GLN HB3 H 2.11 0.05 1 170 32 MET H H 9.44 0.01 1 171 32 MET N N 126.06 0.2 1 172 32 MET CA C 55.30 0.5 1 173 32 MET CB C 38.80 0.5 1 174 32 MET HA H 4.51 0.05 1 175 32 MET HB2 H 1.62 0.05 2 176 32 MET HB3 H 1.26 0.05 2 177 33 THR H H 9.01 0.01 1 178 33 THR N N 119.16 0.2 1 179 33 THR CA C 63.00 0.5 1 180 33 THR CB C 67.90 0.5 1 181 33 THR HA H 4.55 0.05 1 182 33 THR HB H 3.94 0.05 1 183 34 PHE H H 9.06 0.01 1 184 34 PHE N N 125.16 0.2 1 185 34 PHE CA C 56.70 0.5 1 186 34 PHE CB C 42.00 0.5 1 187 34 PHE HA H 5.40 0.05 1 188 34 PHE HB2 H 2.68 0.05 1 189 34 PHE HB3 H 2.68 0.05 1 190 35 ARG H H 9.19 0.01 1 191 35 ARG N N 122.56 0.2 1 192 35 ARG CA C 52.40 0.5 1 194 35 ARG HA H 5.48 0.05 1 195 36 LEU H H 8.94 0.01 1 198 40 ASP H H 8.46 0.01 1 199 40 ASP N N 123.16 0.2 1 200 40 ASP CB C 41.60 0.5 1 201 40 ASP CA C 54.30 0.5 1 202 41 THR H H 8.15 0.01 1 206 43 GLU H H 8.47 0.01 1 207 43 GLU N N 118.26 0.2 1 208 43 GLU CA C 57.00 0.5 1 209 43 GLU CB C 29.70 0.5 1 210 43 GLU HA H 4.28 0.05 1 211 43 GLU HB2 H 2.06 0.05 1 212 43 GLU HB3 H 2.06 0.05 1 213 44 THR H H 7.94 0.01 1 214 44 THR N N 114.46 0.2 1 215 44 THR CA C 61.90 0.5 1 216 44 THR CB C 69.50 0.5 1 217 44 THR HA H 4.28 0.05 1 218 45 LYS H H 8.21 0.01 1 219 45 LYS N N 122.56 0.2 1 220 45 LYS CA C 56.20 0.5 1 221 45 LYS CB C 32.90 0.5 1 222 45 LYS HA H 4.23 0.05 1 223 45 LYS HB2 H 1.68 0.05 1 224 45 LYS HB3 H 1.68 0.05 1 225 46 HIS H H 8.37 0.01 1 229 46 HIS HA H 4.98 0.05 1 230 48 LYS H H 8.55 0.01 1 231 48 LYS N N 121.76 0.2 1 232 48 LYS CA C 56.30 0.5 1 233 48 LYS CB C 33.30 0.5 1 234 48 LYS HA H 4.29 0.05 1 235 48 LYS HB2 H 1.78 0.05 1 236 48 LYS HB3 H 1.78 0.05 1 237 49 LYS H H 8.36 0.01 1 238 49 LYS N N 121.66 0.2 1 239 49 LYS CA C 56.30 0.5 1 241 49 LYS HA H 4.33 0.05 1 242 49 LYS HB2 H 1.78 0.05 1 243 49 LYS HB3 H 1.78 0.05 1 244 50 GLY H H 8.48 0.01 1 245 50 GLY N N 110.46 0.2 1 246 50 GLY CA C 45.30 0.5 1 247 50 GLY HA2 H 3.97 0.05 1 248 50 GLY HA3 H 3.97 0.05 1 249 51 VAL H H 8.06 0.01 1 250 51 VAL N N 118.76 0.2 1 251 51 VAL CA C 62.20 0.5 1 252 51 VAL CB C 32.80 0.5 1 253 51 VAL HA H 4.12 0.05 1 254 51 VAL HB H 2.08 0.05 1 255 52 GLU H H 8.54 0.01 1 256 52 GLU N N 124.46 0.2 1 257 52 GLU CA C 56.40 0.5 1 258 52 GLU CB C 30.10 0.5 1 259 52 GLU HA H 4.24 0.05 1 260 52 GLU HB2 H 1.92 0.05 1 261 52 GLU HB3 H 1.92 0.05 1 262 53 LYS H H 8.25 0.01 1 263 53 LYS N N 121.76 0.2 1 264 53 LYS CA C 56.30 0.5 1 265 53 LYS CB C 33.30 0.5 1 266 53 LYS HB2 H 1.63 0.05 1 267 53 LYS HB3 H 1.63 0.05 1 268 53 LYS HA H 4.23 0.05 1 269 54 TYR H H 8.22 0.01 1 270 54 TYR N N 120.46 0.2 1 271 54 TYR CA C 57.40 0.5 1 273 54 TYR HA H 4.63 0.05 1 274 55 GLY H H 8.49 0.01 1 277 55 GLY HA2 H 3.94 0.05 1 278 55 GLY HA3 H 3.94 0.05 1 279 57 GLU H H 8.67 0.01 1 280 57 GLU N N 120.06 0.2 1 281 57 GLU CA C 56.80 0.5 1 282 57 GLU CB C 29.50 0.5 1 283 57 GLU HA H 4.24 0.05 1 284 57 GLU HB2 H 1.98 0.05 1 285 57 GLU HB3 H 1.98 0.05 1 286 58 ALA H H 8.22 0.01 1 290 58 ALA HB H 1.39 0.05 1 291 60 ALA H H 7.99 0.01 1 295 60 ALA HA H 4.07 0.05 1 296 60 ALA HB H 1.49 0.05 1 297 62 THR H H 8.68 0.01 1 298 62 THR N N 118.86 0.2 1 299 62 THR CA C 67.20 0.5 1 300 62 THR CB C 68.40 0.5 1 301 62 THR HA H 4.06 0.05 1 302 63 LYS H H 7.71 0.01 1 303 63 LYS N N 119.66 0.2 1 304 63 LYS CA C 60.10 0.5 1 305 63 LYS CB C 33.30 0.5 1 306 63 LYS HB2 H 1.74 0.05 1 307 63 LYS HB3 H 1.74 0.05 1 308 63 LYS HA H 3.56 0.05 1 309 64 LYS H H 7.66 0.01 1 310 64 LYS N N 116.86 0.2 1 311 64 LYS CA C 59.10 0.5 1 312 64 LYS CB C 32.10 0.5 1 313 64 LYS HA H 3.94 0.05 1 314 64 LYS HB2 H 1.74 0.05 1 315 64 LYS HB3 H 1.74 0.05 1 316 65 MET H H 7.74 0.01 1 317 65 MET N N 116.26 0.2 1 320 66 VAL H H 8.06 0.01 1 321 66 VAL N N 109.06 0.2 1 322 67 GLU H H 8.61 0.01 1 323 67 GLU N N 120.26 0.2 1 324 67 GLU CA C 59.10 0.5 1 325 67 GLU CB C 29.20 0.5 1 326 67 GLU HA H 3.93 0.05 1 327 68 ASN H H 7.48 0.01 1 328 68 ASN N N 113.16 0.2 1 329 68 ASN CA C 53.30 0.5 1 330 68 ASN CB C 39.20 0.5 1 331 68 ASN HA H 4.68 0.05 1 332 68 ASN HB2 H 2.79 0.05 1 333 68 ASN HB3 H 2.79 0.05 1 334 69 ALA H H 6.76 0.01 1 335 69 ALA N N 121.36 0.2 1 336 69 ALA CA C 51.50 0.5 1 337 69 ALA CB C 19.50 0.5 1 338 69 ALA HA H 4.48 0.05 1 339 69 ALA HB H 1.35 0.05 1 340 70 LYS H H 10.12 0.01 1 341 70 LYS N N 125.36 0.2 1 342 70 LYS CA C 57.90 0.5 1 343 70 LYS CB C 32.30 0.5 1 344 70 LYS HA H 4.37 0.05 1 345 71 LYS H H 8.97 0.01 1 346 71 LYS N N 121.36 0.2 1 347 71 LYS CA C 55.40 0.5 1 348 71 LYS CB C 35.50 0.5 1 349 71 LYS HA H 4.63 0.05 1 350 71 LYS HB2 H 1.84 0.05 2 351 71 LYS HB3 H 1.70 0.05 2 352 72 ILE H H 9.05 0.01 1 353 72 ILE N N 128.56 0.2 1 354 72 ILE CA C 58.50 0.5 1 355 72 ILE CB C 38.40 0.5 1 356 72 ILE HA H 5.28 0.05 1 357 73 GLU H H 8.83 0.01 1 358 73 GLU N N 123.16 0.2 1 359 73 GLU CA C 53.80 0.5 1 360 73 GLU CB C 36.20 0.5 1 361 73 GLU HA H 5.28 0.05 1 362 74 VAL H H 9.76 0.01 1 363 74 VAL N N 118.16 0.2 1 364 74 VAL CA C 59.00 0.5 1 365 74 VAL CB C 36.10 0.5 1 366 74 VAL HA H 5.23 0.05 1 367 74 VAL HB H 1.31 0.05 1 368 75 GLU H H 8.94 0.01 1 369 75 GLU N N 126.06 0.2 1 370 75 GLU CA C 54.90 0.5 1 371 75 GLU CB C 34.60 0.5 1 372 75 GLU HA H 5.03 0.05 1 373 76 PHE H H 8.73 0.01 1 374 76 PHE N N 122.16 0.2 1 375 76 PHE CA C 56.30 0.5 1 376 76 PHE CB C 41.60 0.5 1 377 77 ASP H H 9.12 0.01 1 378 77 ASP N N 120.06 0.2 1 379 77 ASP CA C 53.10 0.5 1 380 77 ASP CB C 41.60 0.5 1 381 77 ASP HA H 4.62 0.05 1 382 77 ASP HB2 H 3.01 0.05 2 383 77 ASP HB3 H 2.66 0.05 2 384 78 LYS H H 8.75 0.01 1 385 78 LYS N N 128.16 0.2 1 386 78 LYS CA C 58.20 0.5 1 388 78 LYS HA H 4.17 0.05 1 389 78 LYS HB2 H 1.88 0.05 2 390 78 LYS HB3 H 1.74 0.05 2 391 79 GLY H H 8.77 0.01 1 392 79 GLY N N 107.16 0.2 1 393 79 GLY CA C 45.00 0.5 1 394 79 GLY HA2 H 4.39 0.05 2 395 79 GLY HA3 H 3.72 0.05 2 396 80 GLN H H 7.30 0.01 1 397 80 GLN N N 117.76 0.2 1 398 80 GLN CA C 55.30 0.5 1 399 80 GLN CB C 30.70 0.5 1 400 80 GLN HA H 4.43 0.05 1 401 81 ARG H H 8.42 0.01 1 402 81 ARG N N 120.06 0.2 1 403 81 ARG CA C 55.20 0.5 1 404 81 ARG CB C 30.60 0.5 1 405 81 ARG HA H 4.44 0.05 1 406 81 ARG HB2 H 1.75 0.05 1 407 81 ARG HB3 H 1.75 0.05 1 408 82 THR H H 7.84 0.01 1 409 82 THR N N 114.56 0.2 1 410 82 THR CA C 61.10 0.5 1 411 82 THR CB C 70.50 0.5 1 412 82 THR HA H 4.02 0.05 1 413 82 THR HB H 3.54 0.05 1 414 83 ASP H H 7.76 0.01 1 415 83 ASP N N 118.26 0.2 1 416 83 ASP CA C 52.80 0.5 1 417 83 ASP CB C 41.00 0.5 1 418 83 ASP HA H 4.54 0.05 1 419 84 LYS H H 8.28 0.01 1 420 84 LYS N N 116.46 0.2 1 421 84 LYS CA C 58.20 0.5 1 422 84 LYS CB C 31.70 0.5 1 423 84 LYS HA H 3.96 0.05 1 424 84 LYS HB2 H 1.61 0.05 2 425 84 LYS HB3 H 1.40 0.05 2 426 85 TYR H H 7.86 0.01 1 427 85 TYR N N 118.26 0.2 1 428 85 TYR CA C 56.70 0.5 1 430 85 TYR HA H 4.60 0.05 1 431 85 TYR HB2 H 3.34 0.05 2 432 85 TYR HB3 H 2.66 0.05 2 433 86 GLY H H 8.18 0.01 1 434 86 GLY N N 109.06 0.2 1 435 86 GLY CA C 45.50 0.5 1 436 86 GLY HA2 H 3.50 0.05 1 437 86 GLY HA3 H 3.50 0.05 1 438 87 ARG H H 8.26 0.01 1 439 87 ARG N N 118.36 0.2 1 440 87 ARG CA C 55.70 0.5 1 441 87 ARG CB C 31.70 0.5 1 442 87 ARG HA H 4.52 0.05 1 443 87 ARG HB2 H 3.00 0.05 1 444 87 ARG HB3 H 3.00 0.05 1 445 88 TRP H H 8.24 0.01 1 446 88 TRP N N 123.26 0.2 1 447 88 TRP CB C 30.50 0.5 1 448 88 TRP CA C 55.80 0.5 1 449 88 TRP HA H 4.25 0.05 1 450 88 TRP HE1 H 9.89 0.05 1 451 88 TRP NE1 N 130.60 0.2 1 452 89 LEU H H 9.49 0.01 1 453 89 LEU N N 127.26 0.2 1 454 89 LEU CA C 55.70 0.5 1 455 89 LEU CB C 42.20 0.5 1 456 89 LEU HA H 5.08 0.05 1 457 90 ALA H H 8.91 0.01 1 458 90 ALA N N 123.46 0.2 1 459 90 ALA CA C 51.70 0.5 1 460 90 ALA CB C 26.40 0.5 1 461 90 ALA HB H 1.20 0.05 1 462 90 ALA HA H 4.97 0.05 1 463 91 TYR H H 8.90 0.01 1 467 91 TYR HA H 4.69 0.05 1 468 93 TYR H H 9.52 0.01 1 469 93 TYR N N 125.66 0.2 1 470 93 TYR CA C 56.20 0.5 1 471 93 TYR CB C 41.30 0.5 1 472 93 TYR HA H 5.09 0.05 1 473 94 ALA H H 9.32 0.01 1 474 94 ALA N N 125.66 0.2 1 475 94 ALA CB C 21.20 0.5 1 476 94 ALA CA C 49.70 0.5 1 477 94 ALA HA H 4.99 0.05 1 478 94 ALA HB H 1.16 0.05 1 479 95 ASP H H 9.79 0.01 1 480 95 ASP N N 127.06 0.2 1 481 95 ASP CA C 56.30 0.5 1 483 95 ASP HA H 4.42 0.05 1 484 96 GLY H H 9.43 0.01 1 485 96 GLY N N 103.06 0.2 1 486 96 GLY CA C 45.30 0.5 1 487 96 GLY HA2 H 4.23 0.05 2 488 96 GLY HA3 H 3.69 0.05 2 489 97 LYS H H 7.87 0.01 1 490 97 LYS N N 120.96 0.2 1 491 97 LYS CA C 54.30 0.5 1 492 97 LYS CB C 33.30 0.5 1 493 97 LYS HA H 4.66 0.05 1 494 97 LYS HB2 H 1.91 0.05 2 495 97 LYS HB3 H 1.80 0.05 2 496 98 MET H H 9.32 0.01 1 500 98 MET HA H 5.00 0.05 1 501 102 ALA H H 7.62 0.01 1 502 102 ALA N N 122.26 0.2 1 503 102 ALA CA C 54.90 0.5 1 504 102 ALA CB C 18.70 0.5 1 505 102 ALA HA H 4.13 0.05 1 506 102 ALA HB H 1.69 0.05 1 507 103 LEU H H 8.15 0.01 1 511 107 GLY H H 7.92 0.01 1 514 107 GLY HA2 H 3.88 0.05 1 515 107 GLY HA3 H 3.88 0.05 1 516 112 ALA H H 8.32 0.01 1 517 112 ALA N N 127.36 0.2 1 518 112 ALA CA C 52.10 0.5 1 519 112 ALA CB C 19.20 0.5 1 520 112 ALA HA H 4.32 0.05 1 521 112 ALA HB H 1.30 0.05 1 522 113 TYR H H 8.12 0.01 1 523 113 TYR N N 120.06 0.2 1 524 113 TYR CA C 57.90 0.5 1 525 113 TYR CB C 39.30 0.5 1 526 113 TYR HA H 4.29 0.05 1 527 114 VAL H H 7.92 0.01 1 528 114 VAL N N 123.26 0.2 1 529 114 VAL CA C 61.80 0.5 1 530 114 VAL CB C 33.30 0.5 1 531 114 VAL HA H 4.00 0.05 1 532 114 VAL HB H 1.88 0.05 1 533 115 TYR H H 8.32 0.01 1 534 115 TYR N N 125.56 0.2 1 535 115 TYR CA C 57.90 0.5 1 536 115 TYR CB C 38.90 0.5 1 537 115 TYR HA H 4.46 0.05 1 538 115 TYR HB2 H 2.92 0.05 1 539 115 TYR HB3 H 2.92 0.05 1 540 116 LYS H H 8.05 0.01 1 544 116 LYS HB2 H 1.68 0.05 1 545 116 LYS HB3 H 1.68 0.05 1 546 116 LYS HA H 4.48 0.05 1 547 118 ASN H H 8.52 0.01 1 548 118 ASN N N 118.26 0.2 1 549 118 ASN CA C 53.20 0.5 1 550 118 ASN CB C 38.80 0.5 1 551 118 ASN HA H 4.65 0.05 1 552 118 ASN HB2 H 2.80 0.05 1 553 118 ASN HB3 H 2.80 0.05 1 554 119 ASN H H 8.41 0.01 1 555 119 ASN N N 118.86 0.2 1 556 119 ASN CA C 53.20 0.5 1 557 119 ASN CB C 38.80 0.5 1 558 119 ASN HA H 4.76 0.05 1 559 119 ASN HB2 H 2.80 0.05 1 560 119 ASN HB3 H 2.80 0.05 1 561 120 THR H H 8.08 0.01 1 562 120 THR N N 113.76 0.2 1 563 120 THR CA C 61.80 0.5 1 564 120 THR CB C 69.80 0.5 1 565 120 THR HA H 4.25 0.05 1 566 121 HIS H H 8.11 0.01 1 570 121 HIS HA H 4.47 0.05 1 571 121 HIS HB2 H 3.10 0.05 2 572 121 HIS HB3 H 3.24 0.05 2 stop_ save_