data_6285 #Corrected using PDB structure: 1U89A # #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 #137 Q HA 4.27 3.43 # #After reference correction, the following residues still #have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted #139 R C 180.61 175.02 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.05 -0.13 0.15 -0.29 -0.72 -0.06 # #bmr6285.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6285.str file): #HA CA CB CO N HN #N/A +0.01 +0.01 -0.29 -0.72 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.02 +/-0.11 +/-0.11 +/-0.13 +/-0.30 +/-0.05 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.727 0.982 0.998 0.780 0.830 0.239 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.135 0.653 0.642 0.759 1.741 0.288 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 15N, 13C, 1H NMR assignment of a 14kDa construct of the focal adhesion protein Talin ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fillingham Ian J . 2 Critchley David R . 3 Roberts Gordon C . 4 Barsukov Igor G . stop_ _BMRB_accession_number 6285 _BMRB_flat_file_name bmr6285.str _Entry_type new _Submission_date 2004-08-09 _Accession_date 2004-08-09 _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' 684 '15N chemical shifts' 141 '13C chemical shifts' 520 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; A vinculin binding domain from the talin rod unfolds to form a complex with the vinculin head ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 15642262 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fillingham Ian J. . 2 Gingras A. R. . 3 Papagrigoriou E. . . 4 Patel B. . . 5 Emsley J. . . 6 Critchley D. R. . 7 Roberts Gordon C. . 8 Barsukov Ian L. . stop_ _Journal_abbreviation "Structure" _Journal_volume 13 _Journal_issue 1 _Page_first 65 _Page_last 74 _Year 2005 loop_ _Keyword talin "focal adhesion" stop_ save_ ################################## # Molecular system description # ################################## save_molecular_system_talin _Saveframe_category molecular_system _Mol_system_name "talin 755-889" _Abbreviation_common "talin 755-889" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "talin 755-889" $talin stop_ _System_molecular_weight 14000 _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "not present" save_ ######################## # Monomeric polymers # ######################## save_talin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "talin 755-889" _Name_variant . _Abbreviation_common "talin 755-889" _Mol_thiol_state "not present" ############################## # Polymer residue sequence # ############################## _Residue_count 139 _Mol_residue_sequence ; GSHMQAATEDGQLLRGVGAA ATAVTQALNELLQHVKAHAT GAGPAGRYDQATDTILTVTE NIFSSMGDAGEMVRQARILA QATSDLVNAIKADAEGESDL ENSRKLLSAAKILADATAKM VEAAKGAAAHPDSEEQQQR ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 GLN 6 ALA 7 ALA 8 THR 9 GLU 10 ASP 11 GLY 12 GLN 13 LEU 14 LEU 15 ARG 16 GLY 17 VAL 18 GLY 19 ALA 20 ALA 21 ALA 22 THR 23 ALA 24 VAL 25 THR 26 GLN 27 ALA 28 LEU 29 ASN 30 GLU 31 LEU 32 LEU 33 GLN 34 HIS 35 VAL 36 LYS 37 ALA 38 HIS 39 ALA 40 THR 41 GLY 42 ALA 43 GLY 44 PRO 45 ALA 46 GLY 47 ARG 48 TYR 49 ASP 50 GLN 51 ALA 52 THR 53 ASP 54 THR 55 ILE 56 LEU 57 THR 58 VAL 59 THR 60 GLU 61 ASN 62 ILE 63 PHE 64 SER 65 SER 66 MET 67 GLY 68 ASP 69 ALA 70 GLY 71 GLU 72 MET 73 VAL 74 ARG 75 GLN 76 ALA 77 ARG 78 ILE 79 LEU 80 ALA 81 GLN 82 ALA 83 THR 84 SER 85 ASP 86 LEU 87 VAL 88 ASN 89 ALA 90 ILE 91 LYS 92 ALA 93 ASP 94 ALA 95 GLU 96 GLY 97 GLU 98 SER 99 ASP 100 LEU 101 GLU 102 ASN 103 SER 104 ARG 105 LYS 106 LEU 107 LEU 108 SER 109 ALA 110 ALA 111 LYS 112 ILE 113 LEU 114 ALA 115 ASP 116 ALA 117 THR 118 ALA 119 LYS 120 MET 121 VAL 122 GLU 123 ALA 124 ALA 125 LYS 126 GLY 127 ALA 128 ALA 129 ALA 130 HIS 131 PRO 132 ASP 133 SER 134 GLU 135 GLU 136 GLN 137 GLN 138 GLN 139 ARG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $talin Mouse 10090 Eukaryota Animalia Mus musculus 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 $talin "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 $talin 1 mM "[U-95% 13C; U-98% 15N]" "phosphate buffer" 20 mM . "sodium chloride" 50 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 pH temperature 303 1 K "ionic strength" 0.05 0.005 M 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 0.0 indirect internal . . . 1.0 DSS N 15 "methyl protons" ppm 0.0 indirect external . . . 0.101329118 DSS C 13 "methyl protons" ppm 0.0 indirect external . . . 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 $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "talin 755-889" 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 5 GLN N N 121.08 . 1 2 5 GLN H H 8.38 . 1 3 5 GLN CA C 55.81 . 1 4 5 GLN HA H 4.32 . 1 5 5 GLN CB C 29.31 . 1 6 5 GLN HB2 H 2.12 . 2 7 5 GLN HB3 H 1.99 . 2 8 5 GLN CG C 33.71 . 1 9 5 GLN HG2 H 2.37 . 1 10 5 GLN HG3 H 2.37 . 1 11 5 GLN C C 175.21 . 1 12 6 ALA N N 124.78 . 1 13 6 ALA H H 8.33 . 1 14 6 ALA CA C 52.31 . 1 15 6 ALA HA H 4.32 . 1 16 6 ALA HB H 1.40 . 1 17 6 ALA CB C 19.31 . 1 18 6 ALA C C 177.11 . 1 19 7 ALA N N 122.58 . 1 20 7 ALA H H 8.33 . 1 21 7 ALA CA C 52.51 . 1 22 7 ALA HA H 4.40 . 1 23 7 ALA HB H 1.42 . 1 25 7 ALA C C 177.71 . 1 26 8 THR N N 111.68 . 1 27 8 THR H H 8.04 . 1 28 8 THR CA C 61.61 . 1 29 8 THR HA H 4.34 . 1 30 8 THR CB C 69.81 . 1 31 8 THR HB H 4.27 . 1 32 8 THR HG2 H 1.21 . 1 33 8 THR CG2 C 21.71 . 1 34 8 THR C C 178.71 . 1 35 9 GLU N N 122.08 . 1 36 9 GLU H H 8.45 . 1 37 9 GLU CA C 56.81 . 1 38 9 GLU HA H 4.30 . 1 39 9 GLU CB C 30.11 . 1 40 9 GLU HB2 H 1.97 . 2 41 9 GLU HB3 H 2.10 . 2 42 9 GLU CG C 36.21 . 1 43 9 GLU HG2 H 2.28 . 1 44 9 GLU HG3 H 2.28 . 1 45 9 GLU C C 176.51 . 1 46 10 ASP N N 120.18 . 1 47 10 ASP H H 8.35 . 1 48 10 ASP CA C 54.61 . 1 49 10 ASP HA H 4.59 . 1 50 10 ASP CB C 41.11 . 1 51 10 ASP HB2 H 2.71 . 1 52 10 ASP HB3 H 2.71 . 1 53 10 ASP C C 176.91 . 1 54 11 GLY N N 108.78 . 1 55 11 GLY H H 8.41 . 1 56 11 GLY CA C 46.11 . 1 57 11 GLY HA2 H 3.97 . 1 58 11 GLY HA3 H 3.97 . 1 59 11 GLY C C 174.81 . 1 60 12 GLN N N 119.08 . 1 61 12 GLN H H 8.25 . 1 62 12 GLN CA C 57.21 . 1 63 12 GLN HA H 4.21 . 1 65 12 GLN HB2 H 2.10 . 2 66 12 GLN HB3 H 2.14 . 2 67 12 GLN CG C 33.71 . 1 68 12 GLN HG2 H 2.37 . 2 69 12 GLN HG3 H 2.42 . 2 70 12 GLN C C 177.11 . 1 71 13 LEU N N 120.98 . 1 72 13 LEU H H 8.20 . 1 73 13 LEU CA C 56.71 . 1 74 13 LEU HA H 4.26 . 1 75 13 LEU CB C 41.81 . 1 76 13 LEU HB2 H 1.63 . 2 77 13 LEU HB3 H 1.74 . 2 78 13 LEU CG C 27.11 . 1 79 13 LEU HG H 1.65 . 1 80 13 LEU HD1 H 0.94 . 1 81 13 LEU HD2 H 0.88 . 1 82 13 LEU CD1 C 24.91 . 1 83 13 LEU CD2 C 23.81 . 1 84 13 LEU C C 178.01 . 1 85 14 LEU N N 119.68 . 1 86 14 LEU H H 8.09 . 1 87 14 LEU CA C 56.21 . 1 88 14 LEU HA H 4.24 . 1 90 14 LEU HB2 H 1.64 . 2 91 14 LEU HB3 H 1.74 . 2 92 14 LEU CG C 27.11 . 1 93 14 LEU HG H 1.68 . 1 94 14 LEU HD1 H 0.94 . 1 95 14 LEU HD2 H 0.88 . 1 96 14 LEU CD1 C 25.01 . 1 97 14 LEU CD2 C 23.71 . 1 98 14 LEU C C 178.11 . 1 99 15 ARG N N 119.28 . 1 100 15 ARG H H 8.14 . 1 101 15 ARG CA C 57.61 . 1 102 15 ARG HA H 4.27 . 1 103 15 ARG CB C 30.51 . 1 104 15 ARG HB2 H 1.90 . 1 105 15 ARG HB3 H 1.90 . 1 106 15 ARG CG C 27.51 . 1 107 15 ARG HG2 H 1.65 . 2 108 15 ARG HG3 H 1.75 . 2 109 15 ARG CD C 43.51 . 1 110 15 ARG HD2 H 3.24 . 2 111 15 ARG HD3 H 3.21 . 2 112 15 ARG C C 177.91 . 1 113 16 GLY N N 107.58 . 1 114 16 GLY H H 8.38 . 1 115 16 GLY CA C 46.21 . 1 116 16 GLY HA2 H 3.99 . 2 117 16 GLY HA3 H 4.10 . 2 118 16 GLY C C 176.01 . 1 119 17 VAL N N 121.58 . 1 120 17 VAL H H 8.33 . 1 121 17 VAL CA C 66.01 . 1 122 17 VAL HA H 3.66 . 1 123 17 VAL CB C 31.61 . 1 124 17 VAL HB H 2.13 . 1 125 17 VAL HG1 H 0.87 . 1 126 17 VAL HG2 H 0.96 . 1 127 17 VAL CG1 C 22.41 . 1 128 17 VAL CG2 C 21.71 . 1 129 17 VAL C C 177.11 . 1 130 18 GLY N N 107.28 . 1 131 18 GLY H H 8.47 . 1 132 18 GLY CA C 47.41 . 1 133 18 GLY HA2 H 3.73 . 2 134 18 GLY HA3 H 4.03 . 2 135 18 GLY C C 176.01 . 1 136 19 ALA N N 123.48 . 1 137 19 ALA H H 8.04 . 1 138 19 ALA CA C 54.81 . 1 139 19 ALA HA H 4.22 . 1 140 19 ALA HB H 1.47 . 1 141 19 ALA CB C 18.11 . 1 142 19 ALA C C 180.41 . 1 143 20 ALA N N 121.08 . 1 144 20 ALA H H 7.92 . 1 145 20 ALA CA C 54.61 . 1 146 20 ALA HA H 4.22 . 1 147 20 ALA HB H 1.48 . 1 148 20 ALA CB C 17.81 . 1 149 20 ALA C C 179.61 . 1 150 21 ALA N N 122.08 . 1 151 21 ALA H H 8.65 . 1 152 21 ALA CA C 55.61 . 1 153 21 ALA HA H 4.05 . 1 154 21 ALA HB H 1.39 . 1 155 21 ALA CB C 18.01 . 1 156 21 ALA C C 179.71 . 1 157 22 THR N N 115.48 . 1 158 22 THR H H 8.18 . 1 159 22 THR CA C 66.51 . 1 160 22 THR HA H 4.06 . 1 161 22 THR CB C 68.71 . 1 162 22 THR HB H 4.31 . 1 163 22 THR HG2 H 1.27 . 1 164 22 THR CG2 C 21.41 . 1 165 22 THR C C 175.71 . 1 166 23 ALA N N 122.98 . 1 167 23 ALA H H 7.69 . 1 168 23 ALA CA C 55.21 . 1 169 23 ALA HA H 4.26 . 1 170 23 ALA HB H 1.60 . 1 171 23 ALA CB C 17.91 . 1 172 23 ALA C C 180.91 . 1 173 24 VAL N N 119.18 . 1 174 24 VAL H H 7.97 . 1 175 24 VAL CA C 67.21 . 1 176 24 VAL HA H 3.47 . 1 177 24 VAL CB C 31.41 . 1 178 24 VAL HB H 2.42 . 1 179 24 VAL HG1 H 0.83 . 1 180 24 VAL HG2 H 0.99 . 1 181 24 VAL CG1 C 21.21 . 1 182 24 VAL CG2 C 23.31 . 1 183 24 VAL C C 176.71 . 1 184 25 THR N N 113.78 . 1 185 25 THR H H 8.16 . 1 186 25 THR CA C 67.11 . 1 187 25 THR HA H 3.77 . 1 188 25 THR CB C 68.41 . 1 189 25 THR HB H 4.34 . 1 190 25 THR HG2 H 1.29 . 1 191 25 THR CG2 C 22.21 . 1 192 25 THR C C 176.71 . 1 193 26 GLN N N 120.38 . 1 194 26 GLN H H 8.40 . 1 195 26 GLN CA C 59.11 . 1 196 26 GLN HA H 4.13 . 1 197 26 GLN CB C 28.21 . 1 198 26 GLN HB2 H 2.10 . 2 199 26 GLN HB3 H 2.19 . 2 200 26 GLN CG C 33.81 . 1 201 26 GLN HG2 H 2.43 . 2 202 26 GLN HG3 H 2.54 . 2 203 26 GLN NE2 N 111.90 . 1 204 26 GLN HE21 H 6.79 . 2 205 26 GLN HE22 H 7.58 . 2 206 26 GLN C C 178.11 . 1 207 27 ALA N N 120.98 . 1 208 27 ALA H H 7.98 . 1 209 27 ALA CA C 54.91 . 1 210 27 ALA HA H 4.21 . 1 211 27 ALA HB H 1.50 . 1 212 27 ALA CB C 18.51 . 1 213 27 ALA C C 180.71 . 1 214 28 LEU N N 120.38 . 1 215 28 LEU H H 8.81 . 1 216 28 LEU CA C 57.71 . 1 217 28 LEU HA H 4.05 . 1 218 28 LEU CB C 41.61 . 1 219 28 LEU HB2 H 1.98 . 2 220 28 LEU HB3 H 1.61 . 2 221 28 LEU CG C 26.61 . 1 222 28 LEU HG H 1.71 . 1 223 28 LEU HD1 H 0.92 . 1 224 28 LEU HD2 H 0.96 . 1 225 28 LEU CD1 C 24.21 . 1 226 28 LEU CD2 C 25.61 . 1 227 28 LEU C C 177.51 . 1 228 29 ASN N N 117.08 . 1 229 29 ASN H H 8.29 . 1 230 29 ASN CA C 56.71 . 1 231 29 ASN HA H 4.45 . 1 232 29 ASN CB C 38.11 . 1 233 29 ASN HB2 H 2.82 . 2 234 29 ASN HB3 H 2.95 . 2 235 29 ASN ND2 N 111.60 . 1 236 29 ASN HD21 H 7.50 . 2 237 29 ASN HD22 H 6.85 . 2 238 29 ASN C C 178.11 . 1 239 30 GLU N N 118.58 . 1 240 30 GLU H H 8.01 . 1 241 30 GLU CA C 59.51 . 1 242 30 GLU HA H 4.06 . 1 243 30 GLU CB C 29.31 . 1 244 30 GLU HB2 H 2.13 . 1 245 30 GLU HB3 H 2.13 . 1 246 30 GLU CG C 36.31 . 1 247 30 GLU HG2 H 2.38 . 2 248 30 GLU HG3 H 2.45 . 2 249 30 GLU C C 178.61 . 1 250 31 LEU N N 119.78 . 1 251 31 LEU H H 7.83 . 1 252 31 LEU CA C 58.81 . 1 253 31 LEU HA H 4.04 . 1 254 31 LEU CB C 41.91 . 1 255 31 LEU HB2 H 2.25 . 1 256 31 LEU HB3 H 1.54 . 1 257 31 LEU CG C 27.21 . 1 258 31 LEU HG H 1.54 . 1 259 31 LEU HD1 H 0.86 . 1 260 31 LEU HD2 H 0.77 . 1 261 31 LEU CD1 C 24.51 . 1 262 31 LEU CD2 C 26.21 . 1 263 31 LEU C C 178.21 . 1 264 32 LEU N N 117.08 . 1 265 32 LEU H H 8.63 . 1 266 32 LEU CA C 57.61 . 1 267 32 LEU HA H 4.02 . 1 268 32 LEU CB C 41.31 . 1 269 32 LEU HB2 H 1.51 . 2 270 32 LEU HB3 H 1.99 . 2 271 32 LEU CG C 27.01 . 1 272 32 LEU HG H 1.91 . 1 273 32 LEU HD1 H 0.96 . 1 274 32 LEU HD2 H 0.89 . 1 275 32 LEU CD1 C 25.31 . 1 276 32 LEU CD2 C 22.01 . 1 277 32 LEU C C 179.01 . 1 278 33 GLN N N 116.78 . 1 279 33 GLN H H 7.88 . 1 280 33 GLN CA C 58.61 . 1 281 33 GLN HA H 4.02 . 1 282 33 GLN CB C 27.91 . 1 283 33 GLN HB2 H 2.06 . 2 284 33 GLN HB3 H 2.03 . 2 285 33 GLN CG C 33.61 . 1 286 33 GLN HG2 H 2.42 . 1 287 33 GLN HG3 H 2.42 . 1 288 33 GLN NE2 N 111.80 . 1 289 33 GLN HE21 H 6.82 . 2 290 33 GLN HE22 H 7.32 . 2 291 33 GLN C C 178.21 . 1 292 34 HIS N N 116.88 . 1 293 34 HIS H H 7.63 . 1 294 34 HIS CA C 58.91 . 1 295 34 HIS HA H 4.56 . 1 296 34 HIS CB C 30.81 . 1 297 34 HIS HB2 H 3.27 . 2 298 34 HIS HB3 H 3.18 . 2 299 34 HIS HD1 H 6.89 . 1 300 34 HIS C C 177.41 . 1 301 35 VAL N N 118.08 . 1 302 35 VAL H H 8.19 . 1 303 35 VAL CA C 65.11 . 1 304 35 VAL HA H 3.87 . 1 305 35 VAL CB C 32.21 . 1 306 35 VAL HB H 2.30 . 1 307 35 VAL HG1 H 1.06 . 1 308 35 VAL HG2 H 1.11 . 1 309 35 VAL CG1 C 21.51 . 1 310 35 VAL CG2 C 22.31 . 1 311 35 VAL C C 177.51 . 1 312 36 LYS N N 118.68 . 1 313 36 LYS H H 8.22 . 1 314 36 LYS CA C 58.01 . 1 315 36 LYS HA H 4.15 . 1 316 36 LYS CB C 32.21 . 1 317 36 LYS HB2 H 1.88 . 1 318 36 LYS HB3 H 1.88 . 1 319 36 LYS CG C 25.41 . 1 320 36 LYS HG2 H 1.60 . 2 321 36 LYS HG3 H 1.50 . 2 322 36 LYS CD C 29.01 . 1 323 36 LYS HD2 H 1.68 . 1 324 36 LYS HD3 H 1.68 . 1 325 36 LYS CE C 42.11 . 1 326 36 LYS HE2 H 2.98 . 1 327 36 LYS HE3 H 2.98 . 1 328 36 LYS C C 177.31 . 1 329 37 ALA N N 120.08 . 1 330 37 ALA H H 7.67 . 1 331 37 ALA CA C 53.21 . 1 332 37 ALA HA H 4.24 . 1 333 37 ALA HB H 1.36 . 1 335 37 ALA C C 177.71 . 1 336 38 HIS N N 115.18 . 1 337 38 HIS H H 7.83 . 1 338 38 HIS CA C 55.71 . 1 339 38 HIS HA H 4.67 . 1 340 38 HIS CB C 29.71 . 1 341 38 HIS HB2 H 3.31 . 2 342 38 HIS HB3 H 2.99 . 2 343 38 HIS HD1 H 7.09 . 1 344 38 HIS C C 174.11 . 1 345 39 ALA N N 123.68 . 1 346 39 ALA H H 8.01 . 1 347 39 ALA CA C 52.51 . 1 348 39 ALA HA H 4.46 . 1 349 39 ALA HB H 1.47 . 1 351 39 ALA C C 177.71 . 1 353 40 THR H H 8.25 . 1 354 40 THR CA C 61.81 . 1 355 40 THR HA H 4.40 . 1 356 40 THR CB C 69.81 . 1 357 40 THR HB H 4.33 . 1 358 40 THR HG2 H 1.24 . 1 359 40 THR CG2 C 21.51 . 1 360 40 THR C C 175.01 . 1 361 41 GLY N N 110.08 . 1 362 41 GLY H H 8.35 . 1 363 41 GLY CA C 45.31 . 1 364 41 GLY HA2 H 3.98 . 2 365 41 GLY HA3 H 4.04 . 2 366 41 GLY C C 173.51 . 1 367 42 ALA N N 122.78 . 1 368 42 ALA H H 8.25 . 1 369 42 ALA CA C 52.71 . 1 370 42 ALA HA H 4.35 . 1 371 42 ALA HB H 1.39 . 1 373 42 ALA C C 177.91 . 1 374 43 GLY N N 106.48 . 1 375 43 GLY H H 8.22 . 1 376 43 GLY CA C 45.11 . 1 377 43 GLY HA2 H 4.03 . 1 378 43 GLY HA3 H 4.03 . 1 379 43 GLY C C 172.11 . 1 380 44 PRO CD C 49.81 . 1 381 44 PRO CA C 63.41 . 1 382 44 PRO HA H 4.38 . 1 383 44 PRO CB C 32.01 . 1 384 44 PRO HB2 H 2.29 . 2 385 44 PRO HB3 H 1.92 . 2 386 44 PRO CG C 27.21 . 1 387 44 PRO HG2 H 2.00 . 1 388 44 PRO HG3 H 2.00 . 1 389 44 PRO HD2 H 3.57 . 2 390 44 PRO HD3 H 3.61 . 2 391 44 PRO C C 177.21 . 1 392 45 ALA N N 122.38 . 1 393 45 ALA H H 8.31 . 1 394 45 ALA CA C 53.11 . 1 395 45 ALA HA H 4.17 . 1 396 45 ALA HB H 1.41 . 1 397 45 ALA CB C 18.91 . 1 398 45 ALA C C 178.21 . 1 399 46 GLY N N 106.48 . 1 400 46 GLY H H 8.29 . 1 401 46 GLY CA C 45.51 . 1 402 46 GLY HA2 H 3.82 . 2 403 46 GLY HA3 H 4.13 . 2 404 46 GLY C C 175.71 . 1 405 47 ARG N N 119.08 . 1 406 47 ARG H H 7.61 . 1 407 47 ARG CA C 58.11 . 1 408 47 ARG HA H 4.01 . 1 409 47 ARG CB C 30.11 . 1 410 47 ARG HB2 H 1.53 . 2 411 47 ARG HB3 H 1.34 . 2 412 47 ARG CG C 26.11 . 1 413 47 ARG HG2 H 0.92 . 2 414 47 ARG HG3 H 1.18 . 2 415 47 ARG CD C 43.31 . 1 416 47 ARG HD2 H 3.01 . 2 417 47 ARG HD3 H 2.98 . 2 418 47 ARG C C 176.71 . 1 419 48 TYR N N 116.78 . 1 420 48 TYR H H 8.50 . 1 421 48 TYR CA C 56.41 . 1 422 48 TYR HA H 5.01 . 1 423 48 TYR CB C 37.61 . 1 424 48 TYR HB2 H 2.83 . 2 425 48 TYR HB3 H 3.35 . 2 426 48 TYR HD1 H 6.99 . 1 427 48 TYR HD2 H 6.99 . 1 428 48 TYR HE1 H 6.66 . 1 429 48 TYR HE2 H 6.66 . 1 430 48 TYR C C 176.81 . 1 431 49 ASP N N 121.68 . 1 432 49 ASP H H 7.80 . 1 433 49 ASP CA C 57.81 . 1 434 49 ASP HA H 4.29 . 1 435 49 ASP CB C 39.81 . 1 436 49 ASP HB2 H 2.71 . 1 437 49 ASP HB3 H 2.71 . 1 438 49 ASP C C 177.11 . 1 439 50 GLN N N 118.58 . 1 440 50 GLN H H 8.51 . 1 441 50 GLN CA C 59.41 . 1 442 50 GLN HA H 4.17 . 1 443 50 GLN CB C 27.91 . 1 444 50 GLN HB2 H 2.13 . 1 445 50 GLN HB3 H 2.13 . 1 446 50 GLN CG C 34.11 . 1 447 50 GLN HG2 H 2.39 . 2 448 50 GLN HG3 H 2.46 . 2 449 50 GLN C C 178.61 . 1 450 51 ALA N N 121.88 . 1 451 51 ALA H H 8.38 . 1 452 51 ALA CA C 55.21 . 1 453 51 ALA HA H 4.27 . 1 454 51 ALA HB H 1.62 . 1 455 51 ALA CB C 19.41 . 1 456 51 ALA C C 180.01 . 1 457 52 THR N N 110.88 . 1 458 52 THR H H 8.37 . 1 459 52 THR CA C 66.91 . 1 460 52 THR HA H 3.83 . 1 461 52 THR CB C 68.11 . 1 462 52 THR HB H 4.30 . 1 463 52 THR HG2 H 1.27 . 1 464 52 THR CG2 C 22.01 . 1 465 52 THR C C 175.91 . 1 466 53 ASP N N 121.58 . 1 467 53 ASP H H 8.35 . 1 468 53 ASP CA C 57.81 . 1 469 53 ASP HA H 4.46 . 1 470 53 ASP CB C 40.71 . 1 471 53 ASP HB2 H 2.89 . 2 472 53 ASP HB3 H 2.71 . 2 473 53 ASP C C 179.21 . 1 474 54 THR N N 116.98 . 1 475 54 THR H H 8.06 . 1 476 54 THR CA C 67.11 . 1 477 54 THR HA H 3.95 . 1 478 54 THR CB C 68.41 . 1 479 54 THR HB H 4.37 . 1 480 54 THR HG2 H 1.17 . 1 481 54 THR CG2 C 21.71 . 1 482 54 THR C C 175.21 . 1 483 55 ILE N N 120.68 . 1 484 55 ILE H H 8.08 . 1 485 55 ILE CA C 66.21 . 1 486 55 ILE HA H 3.42 . 1 487 55 ILE CB C 38.01 . 1 488 55 ILE HB H 1.89 . 1 489 55 ILE HG2 H 0.77 . 1 490 55 ILE CG2 C 17.41 . 1 491 55 ILE CG1 C 30.31 . 1 492 55 ILE HG12 H 1.90 . 2 493 55 ILE HG13 H 0.90 . 2 494 55 ILE HD1 H 0.78 . 1 495 55 ILE CD1 C 14.91 . 1 496 55 ILE C C 178.01 . 1 497 56 LEU N N 120.58 . 1 498 56 LEU H H 8.47 . 1 499 56 LEU CA C 58.41 . 1 500 56 LEU HA H 4.04 . 1 501 56 LEU CB C 41.51 . 1 502 56 LEU HB2 H 1.63 . 1 503 56 LEU HB3 H 1.90 . 1 504 56 LEU CG C 27.01 . 1 505 56 LEU HG H 1.75 . 1 506 56 LEU HD1 H 0.91 . 1 507 56 LEU HD2 H 0.91 . 1 508 56 LEU CD1 C 25.01 . 1 509 56 LEU CD2 C 23.71 . 1 510 56 LEU C C 179.21 . 1 511 57 THR N N 115.98 . 1 512 57 THR H H 8.24 . 1 513 57 THR CA C 66.71 . 1 514 57 THR HA H 3.97 . 1 515 57 THR CB C 68.91 . 1 516 57 THR HB H 4.35 . 1 517 57 THR HG2 H 1.27 . 1 518 57 THR CG2 C 21.41 . 1 519 57 THR C C 176.21 . 1 520 58 VAL N N 120.88 . 1 521 58 VAL H H 8.48 . 1 522 58 VAL CA C 66.61 . 1 523 58 VAL HA H 3.79 . 1 524 58 VAL CB C 31.11 . 1 525 58 VAL HB H 2.13 . 1 526 58 VAL HG1 H 1.11 . 2 527 58 VAL HG2 H 1.06 . 2 528 58 VAL CG1 C 23.01 . 1 529 58 VAL CG2 C 23.01 . 1 530 58 VAL C C 178.11 . 1 531 59 THR N N 113.98 . 1 532 59 THR H H 8.20 . 1 533 59 THR CA C 68.01 . 1 534 59 THR HA H 3.71 . 1 535 59 THR CB C 67.81 . 1 536 59 THR HB H 4.20 . 1 537 59 THR HG2 H 1.22 . 1 538 59 THR CG2 C 22.21 . 1 539 59 THR C C 176.11 . 1 540 60 GLU N N 119.68 . 1 541 60 GLU H H 7.83 . 1 542 60 GLU CA C 59.41 . 1 543 60 GLU HA H 4.20 . 1 544 60 GLU CB C 28.81 . 1 545 60 GLU HB2 H 2.13 . 2 546 60 GLU HB3 H 2.25 . 2 547 60 GLU CG C 36.31 . 1 548 60 GLU HG2 H 2.31 . 2 549 60 GLU HG3 H 2.45 . 2 550 60 GLU C C 178.91 . 1 551 61 ASN N N 117.78 . 1 552 61 ASN H H 8.10 . 1 553 61 ASN CA C 55.11 . 1 554 61 ASN HA H 4.61 . 1 555 61 ASN CB C 38.01 . 1 556 61 ASN HB2 H 2.80 . 2 557 61 ASN HB3 H 3.09 . 2 558 61 ASN ND2 N 111.00 . 1 559 61 ASN HD21 H 6.91 . 2 560 61 ASN HD22 H 7.41 . 2 561 61 ASN C C 178.21 . 1 562 62 ILE N N 122.18 . 1 563 62 ILE H H 8.28 . 1 564 62 ILE CA C 65.61 . 1 565 62 ILE HA H 3.59 . 1 566 62 ILE CB C 37.51 . 1 567 62 ILE HB H 2.02 . 1 568 62 ILE HG2 H 0.62 . 1 569 62 ILE CG2 C 17.11 . 1 570 62 ILE CG1 C 30.31 . 1 571 62 ILE HG12 H 0.96 . 2 572 62 ILE HG13 H 1.79 . 2 573 62 ILE HD1 H 0.76 . 1 574 62 ILE CD1 C 14.01 . 1 575 62 ILE C C 176.81 . 1 576 63 PHE N N 116.58 . 1 577 63 PHE H H 7.70 . 1 578 63 PHE CA C 61.01 . 1 579 63 PHE HA H 4.27 . 1 581 63 PHE HB2 H 3.27 . 2 582 63 PHE HB3 H 3.09 . 2 583 63 PHE HD1 H 7.34 . 1 584 63 PHE HD2 H 7.34 . 1 585 63 PHE HE1 H 7.32 . 1 586 63 PHE HE2 H 7.32 . 1 587 63 PHE HZ H 7.26 . 1 588 63 PHE C C 178.21 . 1 589 64 SER N N 112.98 . 1 590 64 SER H H 8.23 . 1 591 64 SER CA C 60.11 . 1 592 64 SER HA H 4.46 . 1 593 64 SER CB C 63.31 . 1 594 64 SER HB2 H 4.04 . 2 595 64 SER HB3 H 4.11 . 2 596 64 SER C C 174.91 . 1 597 65 SER N N 115.78 . 1 598 65 SER H H 7.72 . 1 599 65 SER CA C 58.31 . 1 600 65 SER HA H 4.67 . 1 601 65 SER CB C 63.81 . 1 602 65 SER HB2 H 3.87 . 2 603 65 SER HB3 H 4.03 . 2 604 65 SER C C 173.81 . 1 605 66 MET N N 118.38 . 1 606 66 MET H H 7.38 . 1 607 66 MET CA C 57.51 . 1 608 66 MET HA H 4.40 . 1 610 66 MET HB2 H 2.11 . 2 611 66 MET HB3 H 2.08 . 2 612 66 MET CG C 32.41 . 1 613 66 MET HG2 H 2.79 . 2 614 66 MET HG3 H 2.63 . 2 615 66 MET HE H 1.97 . 1 616 66 MET CE C 17.01 . 1 617 66 MET C C 176.21 . 1 618 67 GLY N N 107.38 . 1 619 67 GLY H H 8.31 . 1 620 67 GLY CA C 45.21 . 1 621 67 GLY HA2 H 3.94 . 2 622 67 GLY HA3 H 4.00 . 2 623 67 GLY C C 173.11 . 1 624 68 ASP N N 120.98 . 1 625 68 ASP H H 8.06 . 1 626 68 ASP CA C 52.31 . 1 627 68 ASP HA H 4.86 . 1 628 68 ASP CB C 41.61 . 1 629 68 ASP HB2 H 2.48 . 2 630 68 ASP HB3 H 3.04 . 2 631 68 ASP C C 174.71 . 1 632 69 ALA N N 126.38 . 1 633 69 ALA H H 8.77 . 1 634 69 ALA CA C 55.71 . 1 635 69 ALA HA H 4.03 . 1 636 69 ALA HB H 1.47 . 1 637 69 ALA CB C 18.51 . 1 638 69 ALA C C 179.51 . 1 639 70 GLY N N 104.08 . 1 640 70 GLY H H 8.48 . 1 641 70 GLY CA C 46.91 . 1 642 70 GLY HA2 H 3.83 . 2 643 70 GLY HA3 H 3.99 . 2 644 70 GLY C C 176.61 . 1 645 71 GLU N N 123.88 . 1 646 71 GLU H H 7.91 . 1 647 71 GLU CA C 57.51 . 1 648 71 GLU HA H 4.38 . 1 649 71 GLU CB C 29.31 . 1 650 71 GLU HB2 H 2.08 . 2 651 71 GLU HB3 H 2.02 . 2 652 71 GLU CG C 35.31 . 1 653 71 GLU HG2 H 2.46 . 2 654 71 GLU HG3 H 2.28 . 2 655 71 GLU C C 178.41 . 1 656 72 MET N N 118.78 . 1 657 72 MET H H 8.46 . 1 658 72 MET CA C 59.81 . 1 659 72 MET HA H 3.98 . 1 660 72 MET CB C 33.01 . 1 661 72 MET HB2 H 2.38 . 2 662 72 MET HB3 H 2.01 . 2 663 72 MET CG C 32.21 . 1 664 72 MET HG2 H 2.41 . 2 665 72 MET HG3 H 2.67 . 2 666 72 MET HE H 2.03 . 1 667 72 MET CE C 17.21 . 1 668 72 MET C C 178.21 . 1 669 73 VAL N N 116.68 . 1 670 73 VAL H H 7.87 . 1 671 73 VAL CA C 66.71 . 1 672 73 VAL HA H 3.56 . 1 673 73 VAL CB C 31.61 . 1 674 73 VAL HB H 2.15 . 1 675 73 VAL HG1 H 0.95 . 1 676 73 VAL HG2 H 1.04 . 1 677 73 VAL CG1 C 21.31 . 1 678 73 VAL CG2 C 23.51 . 1 679 73 VAL C C 177.41 . 1 680 74 ARG N N 120.38 . 1 681 74 ARG H H 7.69 . 1 682 74 ARG CA C 60.21 . 1 683 74 ARG HA H 3.96 . 1 684 74 ARG CB C 30.81 . 1 685 74 ARG HB2 H 1.99 . 1 686 74 ARG HB3 H 1.99 . 1 687 74 ARG CG C 28.41 . 1 688 74 ARG HG2 H 1.43 . 2 689 74 ARG HG3 H 1.77 . 2 690 74 ARG CD C 43.21 . 1 691 74 ARG HD2 H 3.21 . 2 692 74 ARG HD3 H 3.31 . 2 693 74 ARG C C 179.71 . 1 694 75 GLN N N 115.98 . 1 695 75 GLN H H 8.54 . 1 696 75 GLN CA C 58.01 . 1 697 75 GLN HA H 4.04 . 1 698 75 GLN CB C 28.41 . 1 699 75 GLN HB2 H 2.22 . 2 700 75 GLN HB3 H 2.93 . 2 701 75 GLN CG C 33.51 . 1 702 75 GLN HG2 H 2.21 . 2 703 75 GLN HG3 H 2.59 . 2 704 75 GLN NE2 N 110.50 . 1 705 75 GLN HE21 H 7.48 . 2 706 75 GLN HE22 H 6.38 . 2 707 75 GLN C C 177.81 . 1 708 76 ALA N N 121.18 . 1 709 76 ALA H H 8.54 . 1 710 76 ALA CA C 55.31 . 1 711 76 ALA HA H 3.96 . 1 712 76 ALA HB H 1.49 . 1 713 76 ALA CB C 17.71 . 1 714 76 ALA C C 178.81 . 1 715 77 ARG N N 117.18 . 1 716 77 ARG H H 7.99 . 1 717 77 ARG CA C 59.71 . 1 718 77 ARG HA H 4.06 . 1 719 77 ARG CB C 29.81 . 1 720 77 ARG HB2 H 1.99 . 1 721 77 ARG HB3 H 1.99 . 1 722 77 ARG CG C 27.91 . 1 723 77 ARG HG2 H 1.64 . 2 724 77 ARG HG3 H 1.90 . 2 725 77 ARG CD C 43.61 . 1 726 77 ARG HD2 H 3.19 . 1 727 77 ARG HD3 H 3.19 . 1 728 77 ARG C C 179.41 . 1 729 78 ILE N N 121.78 . 1 730 78 ILE H H 7.57 . 1 731 78 ILE CA C 65.21 . 1 732 78 ILE HA H 3.76 . 1 733 78 ILE CB C 37.61 . 1 734 78 ILE HB H 2.08 . 1 735 78 ILE HG2 H 0.91 . 1 736 78 ILE CG2 C 17.61 . 1 737 78 ILE CG1 C 28.71 . 1 738 78 ILE HG12 H 1.82 . 1 739 78 ILE HG13 H 1.82 . 1 740 78 ILE HD1 H 0.84 . 1 741 78 ILE CD1 C 13.11 . 1 742 78 ILE C C 178.61 . 1 743 79 LEU N N 121.08 . 1 744 79 LEU H H 8.53 . 1 745 79 LEU CA C 58.01 . 1 746 79 LEU HA H 3.94 . 1 747 79 LEU CB C 41.31 . 1 748 79 LEU HB2 H 1.65 . 2 749 79 LEU HB3 H 2.12 . 2 750 79 LEU CG C 27.01 . 1 751 79 LEU HG H 1.60 . 1 752 79 LEU HD1 H 0.96 . 1 753 79 LEU HD2 H 0.86 . 1 754 79 LEU CD1 C 24.91 . 1 755 79 LEU CD2 C 23.51 . 1 756 79 LEU C C 178.71 . 1 757 80 ALA N N 121.78 . 1 758 80 ALA H H 8.53 . 1 759 80 ALA CA C 55.21 . 1 760 80 ALA HA H 4.03 . 1 761 80 ALA HB H 1.50 . 1 762 80 ALA CB C 17.71 . 1 764 81 GLN N N 118.88 . 1 765 81 GLN H H 7.82 . 1 766 81 GLN CA C 58.51 . 1 767 81 GLN HA H 4.05 . 1 768 81 GLN CB C 28.41 . 1 769 81 GLN HB2 H 2.23 . 1 770 81 GLN HB3 H 2.23 . 1 771 81 GLN CG C 33.71 . 1 772 81 GLN HG2 H 2.42 . 1 773 81 GLN HG3 H 2.42 . 1 774 81 GLN NE2 N 114.70 . 1 775 81 GLN HE21 H 6.83 . 2 776 81 GLN HE22 H 7.71 . 2 777 81 GLN C C 177.01 . 1 778 82 ALA N N 121.18 . 1 779 82 ALA H H 8.44 . 1 780 82 ALA CA C 55.11 . 1 781 82 ALA HA H 4.33 . 1 782 82 ALA HB H 1.54 . 1 783 82 ALA CB C 18.21 . 1 784 82 ALA C C 180.71 . 1 785 83 THR N N 113.18 . 1 786 83 THR H H 8.71 . 1 787 83 THR CA C 67.11 . 1 788 83 THR HA H 3.86 . 1 789 83 THR CB C 68.31 . 1 790 83 THR HB H 4.24 . 1 791 83 THR HG2 H 1.21 . 1 792 83 THR CG2 C 22.01 . 1 793 83 THR C C 180.81 . 1 794 84 SER N N 117.28 . 1 795 84 SER H H 7.99 . 1 796 84 SER CA C 61.91 . 1 797 84 SER HA H 4.13 . 1 798 84 SER CB C 62.51 . 1 799 84 SER HB2 H 4.03 . 1 800 84 SER HB3 H 4.03 . 1 801 85 ASP N N 120.08 . 1 802 85 ASP H H 8.35 . 1 803 85 ASP CA C 57.51 . 1 804 85 ASP HA H 4.45 . 1 805 85 ASP CB C 39.91 . 1 806 85 ASP HB2 H 2.72 . 2 807 85 ASP HB3 H 2.90 . 2 808 85 ASP C C 178.91 . 1 809 86 LEU N N 121.78 . 1 810 86 LEU H H 7.91 . 1 811 86 LEU CA C 58.01 . 1 812 86 LEU HA H 4.25 . 1 813 86 LEU CB C 41.61 . 1 814 86 LEU HB2 H 2.04 . 2 815 86 LEU HB3 H 1.53 . 2 816 86 LEU CG C 27.11 . 1 817 86 LEU HG H 1.36 . 1 818 86 LEU HD1 H 0.80 . 1 819 86 LEU HD2 H 0.71 . 1 820 86 LEU CD1 C 23.51 . 1 821 86 LEU CD2 C 26.81 . 1 822 86 LEU C C 177.51 . 1 823 87 VAL N N 117.78 . 1 824 87 VAL H H 8.78 . 1 825 87 VAL CA C 67.31 . 1 826 87 VAL HA H 3.39 . 1 827 87 VAL CB C 31.21 . 1 828 87 VAL HB H 2.23 . 1 829 87 VAL HG1 H 0.92 . 1 830 87 VAL HG2 H 1.05 . 1 831 87 VAL CG1 C 21.31 . 1 832 87 VAL CG2 C 23.21 . 1 833 87 VAL C C 177.61 . 1 834 88 ASN N N 116.38 . 1 835 88 ASN H H 8.27 . 1 836 88 ASN CA C 56.11 . 1 837 88 ASN HA H 4.46 . 1 838 88 ASN CB C 37.71 . 1 839 88 ASN HB2 H 2.80 . 2 840 88 ASN HB3 H 2.97 . 2 841 88 ASN ND2 N 112.80 . 1 842 88 ASN HD21 H 6.88 . 2 843 88 ASN HD22 H 7.66 . 2 844 88 ASN C C 177.81 . 1 845 89 ALA N N 124.38 . 1 846 89 ALA H H 7.91 . 1 847 89 ALA CA C 55.31 . 1 848 89 ALA HA H 4.28 . 1 849 89 ALA HB H 1.69 . 1 850 89 ALA CB C 18.01 . 1 851 89 ALA C C 179.31 . 1 852 90 ILE N N 118.98 . 1 853 90 ILE H H 8.44 . 1 854 90 ILE CA C 64.51 . 1 855 90 ILE HA H 3.85 . 1 856 90 ILE CB C 37.51 . 1 857 90 ILE HB H 1.81 . 1 858 90 ILE HG2 H 0.78 . 1 859 90 ILE CG2 C 17.91 . 1 860 90 ILE CG1 C 28.81 . 1 861 90 ILE HG12 H 1.40 . 1 862 90 ILE HG13 H 1.40 . 1 863 90 ILE HD1 H 0.45 . 1 864 90 ILE CD1 C 13.81 . 1 865 90 ILE C C 178.21 . 1 866 91 LYS N N 118.38 . 1 867 91 LYS H H 8.48 . 1 868 91 LYS CA C 60.21 . 1 869 91 LYS HA H 3.84 . 1 870 91 LYS CB C 32.41 . 1 871 91 LYS HB2 H 1.89 . 1 872 91 LYS HB3 H 1.89 . 1 873 91 LYS CG C 25.71 . 1 874 91 LYS HG2 H 1.65 . 2 875 91 LYS HG3 H 1.32 . 2 876 91 LYS CD C 29.71 . 1 877 91 LYS HD2 H 1.65 . 1 878 91 LYS HD3 H 1.65 . 1 879 91 LYS CE C 42.11 . 1 880 91 LYS HE2 H 2.93 . 1 881 91 LYS HE3 H 2.93 . 1 882 91 LYS C C 178.61 . 1 883 92 ALA N N 120.18 . 1 884 92 ALA H H 7.68 . 1 885 92 ALA CA C 54.81 . 1 886 92 ALA HA H 4.21 . 1 887 92 ALA HB H 1.55 . 1 889 92 ALA C C 180.31 . 1 890 93 ASP N N 118.98 . 1 891 93 ASP H H 8.15 . 1 892 93 ASP CA C 56.41 . 1 893 93 ASP HA H 4.53 . 1 894 93 ASP CB C 40.41 . 1 895 93 ASP HB2 H 2.79 . 2 896 93 ASP HB3 H 2.94 . 2 897 93 ASP C C 177.91 . 1 898 94 ALA N N 121.78 . 1 899 94 ALA H H 8.54 . 1 900 94 ALA CA C 54.11 . 1 901 94 ALA HA H 4.18 . 1 902 94 ALA HB H 1.50 . 1 903 94 ALA CB C 18.51 . 1 904 94 ALA C C 179.21 . 1 905 95 GLU N N 117.38 . 1 906 95 GLU H H 7.83 . 1 907 95 GLU CA C 58.41 . 1 908 95 GLU HA H 4.14 . 1 909 95 GLU CB C 29.51 . 1 910 95 GLU HB2 H 2.13 . 1 911 95 GLU HB3 H 2.13 . 1 912 95 GLU CG C 36.41 . 1 913 95 GLU HG2 H 2.34 . 2 914 95 GLU HG3 H 2.48 . 2 915 95 GLU C C 177.31 . 1 916 96 GLY N N 105.98 . 1 917 96 GLY H H 7.92 . 1 918 96 GLY CA C 45.11 . 1 919 96 GLY HA2 H 3.89 . 2 920 96 GLY HA3 H 4.18 . 2 921 96 GLY C C 174.01 . 1 922 97 GLU N N 120.38 . 1 923 97 GLU H H 7.53 . 1 924 97 GLU CA C 56.11 . 1 925 97 GLU HA H 4.38 . 1 926 97 GLU CB C 30.11 . 1 927 97 GLU HB2 H 2.18 . 2 928 97 GLU HB3 H 2.07 . 2 929 97 GLU CG C 36.51 . 1 930 97 GLU HG2 H 2.34 . 1 931 97 GLU HG3 H 2.34 . 1 932 97 GLU C C 176.21 . 1 933 98 SER N N 117.38 . 1 934 98 SER H H 8.38 . 1 935 98 SER CA C 59.51 . 1 936 98 SER HA H 4.36 . 1 937 98 SER CB C 63.61 . 1 938 98 SER HB2 H 3.93 . 2 939 98 SER HB3 H 3.97 . 2 940 98 SER C C 174.31 . 1 941 99 ASP N N 121.68 . 1 942 99 ASP H H 8.58 . 1 943 99 ASP CA C 53.41 . 1 944 99 ASP HA H 4.78 . 1 945 99 ASP CB C 41.11 . 1 946 99 ASP HB2 H 2.61 . 2 947 99 ASP HB3 H 2.98 . 2 948 99 ASP C C 176.01 . 1 949 100 LEU N N 125.28 . 1 950 100 LEU H H 8.38 . 1 951 100 LEU CA C 57.31 . 1 952 100 LEU HA H 4.17 . 1 953 100 LEU CB C 41.81 . 1 954 100 LEU HB2 H 1.79 . 2 955 100 LEU HB3 H 1.63 . 2 956 100 LEU CG C 27.21 . 1 957 100 LEU HG H 1.71 . 1 958 100 LEU HD1 H 0.98 . 1 959 100 LEU HD2 H 0.92 . 1 960 100 LEU CD1 C 24.71 . 1 961 100 LEU CD2 C 23.71 . 1 962 100 LEU C C 178.81 . 1 963 101 GLU N N 118.78 . 1 964 101 GLU H H 8.39 . 1 965 101 GLU CA C 59.01 . 1 966 101 GLU HA H 4.13 . 1 967 101 GLU CB C 29.01 . 1 968 101 GLU HB2 H 2.05 . 2 969 101 GLU HB3 H 2.13 . 2 970 101 GLU CG C 36.01 . 1 971 101 GLU HG2 H 2.31 . 1 972 101 GLU HG3 H 2.31 . 1 973 101 GLU C C 178.71 . 1 974 102 ASN N N 117.28 . 1 975 102 ASN H H 8.19 . 1 976 102 ASN CA C 56.11 . 1 977 102 ASN HA H 4.50 . 1 978 102 ASN CB C 38.31 . 1 979 102 ASN HB2 H 2.82 . 2 980 102 ASN HB3 H 2.79 . 2 981 102 ASN ND2 N 113.40 . 1 982 102 ASN HD21 H 6.99 . 2 983 102 ASN HD22 H 8.08 . 2 984 102 ASN C C 177.41 . 1 985 103 SER N N 114.28 . 1 986 103 SER H H 8.22 . 1 987 103 SER CA C 61.81 . 1 988 103 SER HA H 4.15 . 1 989 103 SER CB C 62.81 . 1 990 103 SER HB2 H 4.03 . 1 991 103 SER HB3 H 4.03 . 1 992 103 SER C C 178.11 . 1 993 104 ARG N N 119.58 . 1 994 104 ARG H H 8.08 . 1 995 104 ARG CA C 59.81 . 1 996 104 ARG HA H 4.24 . 1 997 104 ARG CB C 29.91 . 1 998 104 ARG HB2 H 1.91 . 2 999 104 ARG HB3 H 1.98 . 2 1000 104 ARG C C 179.31 . 1 1001 105 LYS N N 119.18 . 1 1002 105 LYS H H 7.84 . 1 1003 105 LYS CA C 59.31 . 1 1004 105 LYS HA H 3.94 . 1 1005 105 LYS CB C 32.01 . 1 1006 105 LYS HB2 H 1.31 . 2 1007 105 LYS HB3 H 1.72 . 2 1008 105 LYS CG C 25.41 . 1 1009 105 LYS HG2 H 1.30 . 2 1010 105 LYS HG3 H 1.48 . 2 1011 105 LYS CD C 29.31 . 1 1012 105 LYS HD2 H 1.63 . 1 1013 105 LYS HD3 H 1.63 . 1 1014 105 LYS CE C 42.11 . 1 1015 105 LYS HE2 H 2.93 . 1 1016 105 LYS HE3 H 2.93 . 1 1017 105 LYS C C 179.21 . 1 1018 106 LEU N N 120.38 . 1 1019 106 LEU H H 7.90 . 1 1020 106 LEU CA C 58.11 . 1 1021 106 LEU HA H 3.83 . 1 1022 106 LEU CB C 41.91 . 1 1023 106 LEU HB2 H 1.79 . 2 1024 106 LEU HB3 H 1.61 . 2 1025 106 LEU CG C 27.01 . 1 1026 106 LEU HG H 1.61 . 1 1027 106 LEU HD1 H 0.88 . 1 1028 106 LEU HD2 H 0.88 . 1 1029 106 LEU CD1 C 24.91 . 1 1030 106 LEU CD2 C 24.91 . 1 1031 106 LEU C C 177.91 . 1 1032 107 LEU N N 117.28 . 1 1033 107 LEU H H 8.25 . 1 1034 107 LEU CA C 58.01 . 1 1035 107 LEU HA H 3.94 . 1 1036 107 LEU CB C 41.11 . 1 1037 107 LEU HB2 H 1.79 . 2 1038 107 LEU HB3 H 1.53 . 2 1039 107 LEU CG C 27.01 . 1 1040 107 LEU HG H 1.72 . 1 1041 107 LEU HD1 H 0.86 . 1 1042 107 LEU HD2 H 0.86 . 1 1043 107 LEU CD1 C 24.91 . 1 1044 107 LEU CD2 C 23.81 . 1 1045 107 LEU C C 180.01 . 1 1046 108 SER N N 114.78 . 1 1047 108 SER H H 8.19 . 1 1048 108 SER CA C 61.51 . 1 1049 108 SER HA H 4.23 . 1 1050 108 SER CB C 62.51 . 1 1051 108 SER HB2 H 3.99 . 2 1052 108 SER HB3 H 3.97 . 2 1053 108 SER C C 176.21 . 1 1054 109 ALA N N 122.68 . 1 1055 109 ALA H H 7.94 . 1 1056 109 ALA CA C 54.81 . 1 1057 109 ALA HA H 4.19 . 1 1058 109 ALA HB H 1.53 . 1 1059 109 ALA CB C 17.91 . 1 1060 109 ALA C C 180.31 . 1 1061 110 ALA N N 121.08 . 1 1062 110 ALA H H 8.54 . 1 1063 110 ALA CA C 55.11 . 1 1064 110 ALA HA H 3.94 . 1 1065 110 ALA HB H 1.50 . 1 1066 110 ALA CB C 17.71 . 1 1067 110 ALA C C 178.21 . 1 1068 111 LYS N N 119.18 . 1 1069 111 LYS H H 7.90 . 1 1070 111 LYS CA C 59.51 . 1 1071 111 LYS HA H 4.05 . 1 1072 111 LYS CB C 32.01 . 1 1073 111 LYS HB2 H 1.98 . 2 1074 111 LYS HB3 H 2.08 . 2 1075 111 LYS CG C 25.11 . 1 1076 111 LYS HG2 H 1.44 . 2 1077 111 LYS HG3 H 1.56 . 2 1078 111 LYS CD C 28.91 . 1 1079 111 LYS HD2 H 1.74 . 2 1080 111 LYS HD3 H 1.65 . 2 1081 111 LYS CE C 42.21 . 1 1082 111 LYS HE2 H 2.98 . 1 1083 111 LYS HE3 H 2.98 . 1 1084 111 LYS C C 178.21 . 1 1085 112 ILE N N 119.18 . 1 1086 112 ILE H H 7.84 . 1 1087 112 ILE CA C 64.61 . 1 1088 112 ILE HA H 3.88 . 1 1089 112 ILE CB C 37.51 . 1 1090 112 ILE HB H 1.99 . 1 1091 112 ILE HG2 H 1.01 . 1 1092 112 ILE CG2 C 17.21 . 1 1093 112 ILE CG1 C 29.21 . 1 1094 112 ILE HG12 H 1.32 . 2 1095 112 ILE HG13 H 1.74 . 2 1096 112 ILE HD1 H 0.87 . 1 1097 112 ILE CD1 C 12.51 . 1 1098 112 ILE C C 179.31 . 1 1099 113 LEU N N 119.88 . 1 1100 113 LEU H H 7.79 . 1 1101 113 LEU CA C 58.01 . 1 1102 113 LEU HA H 4.09 . 1 1103 113 LEU CB C 41.21 . 1 1104 113 LEU HB2 H 1.32 . 2 1105 113 LEU HB3 H 2.07 . 2 1106 113 LEU CG C 27.31 . 1 1107 113 LEU HG H 1.59 . 1 1108 113 LEU HD1 H 0.96 . 1 1109 113 LEU HD2 H 0.89 . 1 1110 113 LEU CD1 C 24.21 . 1 1111 113 LEU CD2 C 27.51 . 1 1112 113 LEU C C 178.01 . 1 1113 114 ALA N N 123.58 . 1 1114 114 ALA H H 8.61 . 1 1115 114 ALA CA C 55.71 . 1 1116 114 ALA HA H 4.05 . 1 1117 114 ALA HB H 1.55 . 1 1118 114 ALA CB C 17.61 . 1 1119 114 ALA C C 180.51 . 1 1120 115 ASP N N 120.18 . 1 1121 115 ASP H H 8.68 . 1 1122 115 ASP CA C 57.21 . 1 1123 115 ASP HA H 4.45 . 1 1124 115 ASP CB C 40.31 . 1 1125 115 ASP HB2 H 2.68 . 2 1126 115 ASP HB3 H 2.83 . 2 1127 115 ASP C C 178.21 . 1 1128 116 ALA N N 122.58 . 1 1129 116 ALA H H 8.42 . 1 1130 116 ALA CA C 55.01 . 1 1131 116 ALA HA H 4.17 . 1 1132 116 ALA HB H 1.50 . 1 1133 116 ALA CB C 17.41 . 1 1134 116 ALA C C 180.81 . 1 1135 117 THR N N 115.88 . 1 1136 117 THR H H 8.82 . 1 1137 117 THR CA C 67.01 . 1 1138 117 THR HA H 3.75 . 1 1139 117 THR CB C 68.31 . 1 1140 117 THR HB H 4.31 . 1 1141 117 THR HG2 H 1.24 . 1 1142 117 THR CG2 C 22.21 . 1 1143 117 THR C C 175.71 . 1 1144 118 ALA N N 124.48 . 1 1145 118 ALA H H 8.07 . 1 1146 118 ALA CA C 55.51 . 1 1147 118 ALA HA H 4.12 . 1 1148 118 ALA HB H 1.60 . 1 1149 118 ALA CB C 17.51 . 1 1150 118 ALA C C 180.71 . 1 1151 119 LYS N N 117.38 . 1 1152 119 LYS H H 7.83 . 1 1153 119 LYS CA C 59.11 . 1 1154 119 LYS HA H 4.11 . 1 1155 119 LYS CB C 31.81 . 1 1156 119 LYS HB2 H 2.02 . 2 1157 119 LYS HB3 H 1.92 . 2 1158 119 LYS CD C 28.81 . 1 1159 119 LYS HD2 H 1.70 . 2 1160 119 LYS HD3 H 1.65 . 2 1161 119 LYS CE C 42.11 . 1 1162 119 LYS HE2 H 2.97 . 1 1163 119 LYS HE3 H 2.97 . 1 1164 119 LYS C C 179.11 . 1 1165 120 MET N N 120.68 . 1 1166 120 MET H H 7.96 . 1 1167 120 MET CA C 58.31 . 1 1168 120 MET HA H 4.18 . 1 1169 120 MET CB C 32.51 . 1 1170 120 MET HB2 H 1.86 . 2 1171 120 MET HB3 H 2.50 . 2 1172 120 MET CG C 32.61 . 1 1173 120 MET HG2 H 2.51 . 2 1174 120 MET HG3 H 2.34 . 2 1175 120 MET HE H 2.07 . 1 1176 120 MET CE C 19.21 . 1 1177 120 MET C C 176.91 . 1 1178 121 VAL N N 119.58 . 1 1179 121 VAL H H 8.40 . 1 1180 121 VAL CA C 67.31 . 1 1181 121 VAL HA H 3.46 . 1 1182 121 VAL CB C 31.61 . 1 1183 121 VAL HB H 2.25 . 1 1184 121 VAL HG1 H 0.93 . 1 1185 121 VAL HG2 H 1.06 . 1 1186 121 VAL CG1 C 21.11 . 1 1187 121 VAL CG2 C 23.01 . 1 1188 121 VAL C C 177.71 . 1 1189 122 GLU N N 117.08 . 1 1190 122 GLU H H 7.79 . 1 1191 122 GLU CA C 59.11 . 1 1192 122 GLU HA H 4.00 . 1 1194 122 GLU HB2 H 2.10 . 1 1195 122 GLU HB3 H 2.10 . 1 1196 122 GLU CG C 36.11 . 1 1197 122 GLU HG2 H 2.30 . 2 1198 122 GLU HG3 H 2.36 . 2 1199 122 GLU C C 179.11 . 1 1200 123 ALA N N 121.78 . 1 1201 123 ALA H H 8.26 . 1 1202 123 ALA CA C 54.61 . 1 1203 123 ALA HA H 4.17 . 1 1204 123 ALA HB H 1.43 . 1 1205 123 ALA CB C 17.61 . 1 1206 123 ALA C C 179.81 . 1 1207 124 ALA N N 120.18 . 1 1208 124 ALA H H 8.45 . 1 1209 124 ALA CA C 54.51 . 1 1210 124 ALA HA H 3.99 . 1 1211 124 ALA HB H 1.38 . 1 1212 124 ALA CB C 17.91 . 1 1213 124 ALA C C 178.11 . 1 1214 125 LYS N N 115.88 . 1 1215 125 LYS H H 8.09 . 1 1216 125 LYS CA C 59.11 . 1 1217 125 LYS HA H 3.93 . 1 1218 125 LYS CB C 32.41 . 1 1219 125 LYS HB2 H 1.88 . 1 1220 125 LYS HB3 H 1.88 . 1 1221 125 LYS CG C 25.41 . 1 1222 125 LYS HG2 H 1.40 . 2 1223 125 LYS HG3 H 1.66 . 2 1224 125 LYS CD C 29.61 . 1 1225 125 LYS HD2 H 1.66 . 1 1226 125 LYS HD3 H 1.66 . 1 1227 125 LYS CE C 41.61 . 1 1228 125 LYS HE2 H 2.93 . 2 1229 125 LYS HE3 H 2.86 . 2 1230 125 LYS C C 179.01 . 1 1231 126 GLY N N 105.78 . 1 1232 126 GLY H H 8.03 . 1 1233 126 GLY CA C 46.21 . 1 1234 126 GLY HA2 H 3.91 . 2 1235 126 GLY HA3 H 3.94 . 2 1236 126 GLY C C 174.71 . 1 1238 127 ALA H H 7.81 . 1 1239 127 ALA CA C 53.21 . 1 1240 127 ALA HA H 4.26 . 1 1241 127 ALA HB H 1.45 . 1 1242 127 ALA CB C 18.71 . 1 1243 127 ALA C C 177.61 . 1 1244 128 ALA N N 119.48 . 1 1245 128 ALA H H 7.76 . 1 1246 128 ALA CA C 52.41 . 1 1247 128 ALA HA H 4.22 . 1 1248 128 ALA HB H 1.39 . 1 1249 128 ALA CB C 19.21 . 1 1250 128 ALA C C 176.91 . 1 1251 129 ALA N N 120.68 . 1 1252 129 ALA H H 7.72 . 1 1253 129 ALA CA C 52.51 . 1 1254 129 ALA HA H 4.24 . 1 1255 129 ALA HB H 1.36 . 1 1256 129 ALA CB C 19.21 . 1 1257 129 ALA C C 176.91 . 1 1258 130 HIS N N 117.28 . 1 1259 130 HIS H H 8.18 . 1 1260 130 HIS CA C 53.51 . 1 1261 130 HIS HA H 4.96 . 1 1262 130 HIS CB C 29.31 . 1 1263 130 HIS HB2 H 3.13 . 2 1264 130 HIS HB3 H 3.22 . 2 1265 130 HIS C C 172.51 . 1 1266 131 PRO CD C 50.41 . 1 1267 131 PRO CA C 63.41 . 1 1268 131 PRO HA H 4.49 . 1 1269 131 PRO CB C 32.01 . 1 1270 131 PRO HB2 H 1.98 . 2 1271 131 PRO HB3 H 2.31 . 2 1272 131 PRO CG C 27.31 . 1 1273 131 PRO HG2 H 1.99 . 1 1274 131 PRO HG3 H 1.99 . 1 1275 131 PRO HD2 H 3.54 . 2 1276 131 PRO HD3 H 3.68 . 2 1277 131 PRO C C 176.61 . 1 1278 132 ASP N N 119.88 . 1 1279 132 ASP H H 8.62 . 1 1280 132 ASP CA C 54.61 . 1 1281 132 ASP HA H 4.64 . 1 1282 132 ASP CB C 41.01 . 1 1283 132 ASP HB2 H 2.67 . 2 1284 132 ASP HB3 H 2.76 . 2 1285 132 ASP C C 176.21 . 1 1286 133 SER N N 114.58 . 1 1287 133 SER H H 8.18 . 1 1288 133 SER CA C 58.51 . 1 1289 133 SER HA H 4.44 . 1 1290 133 SER CB C 63.81 . 1 1291 133 SER HB2 H 3.87 . 2 1292 133 SER HB3 H 3.96 . 2 1293 133 SER C C 174.51 . 1 1294 134 GLU N N 121.98 . 1 1295 134 GLU H H 8.44 . 1 1296 134 GLU CA C 56.91 . 1 1297 134 GLU HA H 4.30 . 1 1298 134 GLU CB C 30.11 . 1 1299 134 GLU HB2 H 1.97 . 2 1300 134 GLU HB3 H 2.10 . 2 1301 134 GLU HG2 H 2.28 . 1 1302 134 GLU HG3 H 2.28 . 1 1303 134 GLU C C 176.51 . 1 1304 135 GLU N N 120.68 . 1 1305 135 GLU H H 8.36 . 1 1306 135 GLU CA C 55.71 . 1 1307 135 GLU HA H 4.25 . 1 1308 135 GLU CB C 30.11 . 1 1309 135 GLU HB2 H 1.98 . 2 1310 135 GLU HB3 H 2.06 . 2 1311 135 GLU CG C 36.41 . 1 1312 135 GLU HG2 H 2.26 . 2 1313 135 GLU HG3 H 2.30 . 2 1314 135 GLU C C 175.51 . 1 1316 136 GLN H H 8.33 . 1 1318 136 GLN HA H 4.31 . 1 1320 136 GLN HB2 H 2.00 . 2 1321 136 GLN HB3 H 2.13 . 2 1324 137 GLN H H 8.32 . 1 1326 137 GLN HA H 4.32 . 1 1328 137 GLN HB2 H 1.99 . 2 1329 137 GLN HB3 H 2.12 . 2 1332 138 GLN H H 8.41 . 1 1334 138 GLN HA H 4.34 . 1 1336 138 GLN HB2 H 2.00 . 2 1337 138 GLN HB3 H 2.13 . 2 1338 138 GLN HG2 H 2.38 . 1 1339 138 GLN HG3 H 2.38 . 1 1342 139 ARG H H 8.02 . 1 stop_ save_