REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1lts_1_C DATA FIRST_RESID 196 DATA SEQUENCE GDTCNEETQN LSTIYLREYQ SKVKRQIFSD YQSEVDIYNR I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 196 G HA2 0.000 nan 3.960 nan 0.000 0.244 196 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 196 G C 0.000 174.900 174.900 -0.001 0.000 0.946 196 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 197 D N 0.759 121.159 120.400 -0.000 0.000 2.149 197 D HA -0.108 4.533 4.640 0.000 0.000 0.198 197 D C 1.959 178.259 176.300 0.001 0.000 0.990 197 D CA 2.305 56.305 54.000 0.000 0.000 0.839 197 D CB -0.735 40.065 40.800 0.001 0.000 0.948 197 D HN 0.284 nan 8.370 nan 0.000 0.460 198 T N 0.133 114.687 114.554 0.001 0.000 2.778 198 T HA -0.192 4.158 4.350 0.000 0.000 0.269 198 T C 2.128 176.829 174.700 0.001 0.000 1.050 198 T CA 1.321 63.422 62.100 0.002 0.000 1.137 198 T CB -0.825 68.044 68.868 0.002 0.000 0.860 198 T HN 0.404 nan 8.240 nan 0.000 0.468 199 C N 1.732 121.032 119.300 -0.000 0.000 2.466 199 C HA 0.010 4.470 4.460 0.000 0.000 0.278 199 C C 2.453 177.442 174.990 -0.002 0.000 1.288 199 C CA 0.564 59.581 59.018 -0.001 0.000 1.722 199 C CB -1.472 26.266 27.740 -0.003 0.000 2.017 199 C HN 0.590 nan 8.230 nan 0.000 0.488 200 N N 0.237 118.936 118.700 -0.002 0.000 2.300 200 N HA -0.051 4.689 4.740 0.000 0.000 0.179 200 N C 1.761 177.270 175.510 -0.000 0.000 1.016 200 N CA 1.054 54.102 53.050 -0.002 0.000 0.876 200 N CB -0.080 38.406 38.487 -0.003 0.000 0.979 200 N HN 0.636 nan 8.380 nan 0.000 0.432 201 E N 0.701 120.902 120.200 0.002 0.000 2.046 201 E HA -0.188 4.162 4.350 0.000 0.000 0.190 201 E C 1.570 178.173 176.600 0.005 0.000 0.982 201 E CA 0.800 57.203 56.400 0.004 0.000 0.800 201 E CB 0.043 29.745 29.700 0.004 0.000 0.756 201 E HN 0.252 nan 8.360 nan 0.000 0.449 202 E N 0.422 120.625 120.200 0.005 0.000 2.070 202 E HA -0.180 4.170 4.350 0.000 0.000 0.197 202 E C 2.008 178.612 176.600 0.007 0.000 1.004 202 E CA 1.817 58.221 56.400 0.007 0.000 0.805 202 E CB -0.204 29.499 29.700 0.005 0.000 0.744 202 E HN 0.074 nan 8.360 nan 0.000 0.451 203 T N 0.316 114.871 114.554 0.001 0.000 2.746 203 T HA -0.150 4.200 4.350 0.000 0.000 0.267 203 T C 1.705 176.406 174.700 0.000 0.000 1.039 203 T CA 1.253 63.352 62.100 -0.003 0.000 1.142 203 T CB -0.157 68.705 68.868 -0.009 0.000 0.866 203 T HN 0.190 nan 8.240 nan 0.000 0.444 204 Q N 0.496 120.298 119.800 0.003 0.000 2.230 204 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 204 Q C 2.249 178.258 176.000 0.016 0.000 0.963 204 Q CA 1.017 56.824 55.803 0.007 0.000 0.866 204 Q CB -0.174 28.568 28.738 0.006 0.000 0.931 204 Q HN 0.493 nan 8.270 nan 0.000 0.452 205 N N 0.137 118.847 118.700 0.017 0.000 2.207 205 N HA -0.089 4.651 4.740 0.000 0.000 0.182 205 N C 1.702 177.232 175.510 0.033 0.000 1.020 205 N CA 0.831 53.895 53.050 0.023 0.000 0.858 205 N CB -0.112 38.386 38.487 0.018 0.000 0.991 205 N HN 0.116 nan 8.380 nan 0.000 0.427 206 L N -0.358 120.885 121.223 0.033 0.000 2.156 206 L HA 0.029 4.369 4.340 0.000 0.000 0.208 206 L C 2.270 179.183 176.870 0.073 0.000 1.095 206 L CA 0.594 55.464 54.840 0.051 0.000 0.770 206 L CB -0.357 41.724 42.059 0.038 0.000 0.914 206 L HN 0.150 nan 8.230 nan 0.000 0.439 207 S N -0.700 115.026 115.700 0.043 0.000 2.355 207 S HA -0.171 4.299 4.470 0.000 0.000 0.222 207 S C 2.040 176.691 174.600 0.085 0.000 1.031 207 S CA 1.876 60.101 58.200 0.041 0.000 0.993 207 S CB -0.307 62.893 63.200 -0.000 0.000 0.859 207 S HN 0.413 nan 8.310 nan 0.000 0.453 208 T N 2.396 116.988 114.554 0.064 0.000 2.788 208 T HA 0.022 4.372 4.350 0.000 0.000 0.268 208 T C 1.699 176.447 174.700 0.080 0.000 1.044 208 T CA 0.994 63.133 62.100 0.065 0.000 1.139 208 T CB -0.352 68.541 68.868 0.042 0.000 0.867 208 T HN 0.287 nan 8.240 nan 0.000 0.454 209 I N -0.423 120.197 120.570 0.082 0.000 2.286 209 I HA -0.118 4.052 4.170 0.000 0.000 0.245 209 I C 2.196 178.368 176.117 0.090 0.000 1.104 209 I CA 1.157 62.498 61.300 0.069 0.000 1.397 209 I CB -0.308 37.727 38.000 0.057 0.000 1.072 209 I HN 0.178 nan 8.210 nan 0.000 0.417 210 Y N 1.147 121.459 120.300 0.020 0.000 2.165 210 Y HA -0.307 4.243 4.550 0.000 0.000 0.286 210 Y C 2.323 178.252 175.900 0.047 0.000 1.155 210 Y CA 1.679 59.795 58.100 0.026 0.000 1.164 210 Y CB -0.253 38.211 38.460 0.006 0.000 0.978 210 Y HN 0.077 nan 8.280 nan 0.000 0.513 211 L N 0.599 121.974 121.223 0.253 0.000 2.017 211 L HA -0.197 4.143 4.340 0.000 0.000 0.208 211 L C 2.329 179.275 176.870 0.126 0.000 1.073 211 L CA 1.716 56.672 54.840 0.193 0.000 0.745 211 L CB -0.754 41.383 42.059 0.131 0.000 0.894 211 L HN 0.064 nan 8.230 nan 0.000 0.432 212 R N 0.230 120.774 120.500 0.074 0.000 2.091 212 R HA -0.164 4.176 4.340 0.000 0.000 0.238 212 R C 2.124 178.426 176.300 0.004 0.000 1.136 212 R CA 1.752 57.872 56.100 0.033 0.000 0.959 212 R CB -0.791 29.523 30.300 0.023 0.000 0.856 212 R HN 0.613 nan 8.270 nan 0.000 0.437 213 E N -0.677 119.516 120.200 -0.012 0.000 2.072 213 E HA -0.194 4.157 4.350 0.000 0.000 0.191 213 E C 1.843 178.412 176.600 -0.052 0.000 0.985 213 E CA 0.908 57.274 56.400 -0.056 0.000 0.801 213 E CB -0.253 29.382 29.700 -0.109 0.000 0.750 213 E HN 0.305 nan 8.360 nan 0.000 0.452 214 Y N 2.002 122.223 120.300 -0.132 0.000 2.242 214 Y HA -0.183 4.367 4.550 0.000 0.000 0.291 214 Y C 2.191 178.051 175.900 -0.067 0.000 1.137 214 Y CA 1.574 59.615 58.100 -0.097 0.000 1.181 214 Y CB 0.025 38.457 38.460 -0.046 0.000 0.989 214 Y HN -0.025 nan 8.280 nan 0.000 0.527 215 Q N -1.128 118.656 119.800 -0.026 0.000 2.226 215 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 215 Q C 2.520 178.405 176.000 -0.191 0.000 0.975 215 Q CA 1.543 57.282 55.803 -0.108 0.000 0.866 215 Q CB -0.218 28.508 28.738 -0.021 0.000 0.915 215 Q HN 0.425 nan 8.270 nan 0.000 0.440 216 S N 0.150 115.755 115.700 -0.159 0.000 2.377 216 S HA -0.090 4.380 4.470 0.000 0.000 0.223 216 S C 1.701 176.179 174.600 -0.204 0.000 1.030 216 S CA 0.697 58.804 58.200 -0.154 0.000 0.970 216 S CB 0.139 63.282 63.200 -0.095 0.000 0.830 216 S HN 0.151 nan 8.310 nan 0.000 0.473 217 K N 1.145 121.394 120.400 -0.252 0.000 2.097 217 K HA 0.013 4.334 4.320 0.000 0.000 0.206 217 K C 2.113 178.520 176.600 -0.322 0.000 1.049 217 K CA 1.016 57.137 56.287 -0.275 0.000 0.933 217 K CB -1.064 31.235 32.500 -0.336 0.000 0.717 217 K HN 0.359 nan 8.250 nan 0.000 0.442 218 V N 1.536 121.199 119.914 -0.417 0.000 2.379 218 V HA -0.185 3.935 4.120 0.000 0.000 0.245 218 V C 2.294 178.190 176.094 -0.330 0.000 1.044 218 V CA 1.547 63.632 62.300 -0.359 0.000 1.036 218 V CB -0.320 31.293 31.823 -0.349 0.000 0.664 218 V HN 0.304 nan 8.190 nan 0.000 0.453 219 K N -0.195 119.966 120.400 -0.399 0.000 2.097 219 K HA -0.135 4.185 4.320 0.000 0.000 0.206 219 K C 2.358 178.748 176.600 -0.350 0.000 1.049 219 K CA 1.238 57.148 56.287 -0.628 0.000 0.933 219 K CB -0.205 31.924 32.500 -0.619 0.000 0.717 219 K HN 0.351 nan 8.250 nan 0.000 0.442 220 R N 0.436 120.820 120.500 -0.193 0.000 2.127 220 R HA -0.132 4.208 4.340 0.000 0.000 0.238 220 R C 2.359 178.617 176.300 -0.069 0.000 1.134 220 R CA 1.154 57.201 56.100 -0.088 0.000 0.975 220 R CB 0.006 30.254 30.300 -0.086 0.000 0.865 220 R HN 0.204 nan 8.270 nan 0.000 0.447 221 Q N 0.349 120.083 119.800 -0.111 0.000 2.008 221 Q HA -0.080 4.260 4.340 0.000 0.000 0.196 221 Q C 2.305 178.274 176.000 -0.051 0.000 0.973 221 Q CA 1.483 57.237 55.803 -0.082 0.000 0.826 221 Q CB -0.203 28.474 28.738 -0.103 0.000 0.894 221 Q HN 0.470 nan 8.270 nan 0.000 0.439 222 I N -3.057 117.476 120.570 -0.062 0.000 2.439 222 I HA -0.085 4.085 4.170 0.000 0.000 0.251 222 I C 1.641 177.919 176.117 0.268 0.000 1.139 222 I CA 1.100 62.424 61.300 0.039 0.000 1.438 222 I CB -0.368 37.657 38.000 0.041 0.000 1.085 222 I HN -0.124 nan 8.210 nan 0.000 0.427 223 F N 1.876 121.872 119.950 0.076 0.000 2.416 223 F HA 0.105 4.633 4.527 0.000 0.000 0.296 223 F C 2.694 178.570 175.800 0.126 0.000 1.099 223 F CA 0.243 58.365 58.000 0.202 0.000 1.427 223 F CB -1.117 37.958 39.000 0.126 0.000 1.079 223 F HN 0.066 nan 8.300 nan 0.000 0.536 224 S N -0.055 115.769 115.700 0.206 0.000 2.469 224 S HA -0.147 4.323 4.470 0.000 0.000 0.238 224 S C 1.405 176.007 174.600 0.002 0.000 0.998 224 S CA 0.969 59.222 58.200 0.088 0.000 0.957 224 S CB -0.274 62.948 63.200 0.037 0.000 0.764 224 S HN 0.291 nan 8.310 nan 0.000 0.514 225 D N 0.293 120.624 120.400 -0.116 0.000 2.264 225 D HA -0.054 4.586 4.640 0.000 0.000 0.208 225 D C 0.811 176.929 176.300 -0.303 0.000 0.966 225 D CA 0.935 54.768 54.000 -0.279 0.000 0.864 225 D CB -0.133 40.373 40.800 -0.490 0.000 0.933 225 D HN 0.504 nan 8.370 nan 0.000 0.499 226 Y N 0.053 120.367 120.300 0.024 0.000 2.482 226 Y HA 0.131 4.681 4.550 0.000 0.000 0.270 226 Y C 1.007 176.898 175.900 -0.015 0.000 1.152 226 Y CA -0.357 57.737 58.100 -0.010 0.000 1.292 226 Y CB -0.166 38.264 38.460 -0.050 0.000 1.070 226 Y HN -0.166 nan 8.280 nan 0.000 0.528 227 Q N 1.314 121.181 119.800 0.111 0.000 2.293 227 Q HA 0.249 4.589 4.340 0.000 0.000 0.263 227 Q C -0.513 175.511 176.000 0.041 0.000 1.002 227 Q CA 0.019 55.862 55.803 0.067 0.000 0.910 227 Q CB 1.070 29.840 28.738 0.053 0.000 1.185 227 Q HN 0.048 nan 8.270 nan 0.000 0.401 228 S N 4.295 120.014 115.700 0.032 0.000 2.498 228 S HA 0.379 4.849 4.470 0.000 0.000 0.317 228 S C -1.001 173.606 174.600 0.011 0.000 1.090 228 S CA -0.796 57.416 58.200 0.021 0.000 1.089 228 S CB 0.531 63.745 63.200 0.023 0.000 0.997 228 S HN 0.652 nan 8.310 nan 0.000 0.470 229 E N 2.312 122.516 120.200 0.007 0.000 2.383 229 E HA 0.250 4.601 4.350 0.000 0.000 0.264 229 E C -0.314 176.285 176.600 -0.002 0.000 1.050 229 E CA -0.252 56.148 56.400 0.000 0.000 0.896 229 E CB 1.061 30.761 29.700 0.001 0.000 0.982 229 E HN 0.394 nan 8.360 nan 0.000 0.424 230 V N 2.161 122.069 119.914 -0.010 0.000 2.472 230 V HA 0.074 4.194 4.120 0.000 0.000 0.290 230 V C 0.086 176.168 176.094 -0.018 0.000 1.037 230 V CA -0.787 61.504 62.300 -0.015 0.000 0.908 230 V CB 1.757 33.565 31.823 -0.024 0.000 0.985 230 V HN 0.514 nan 8.190 nan 0.000 0.454 231 D N 3.475 123.871 120.400 -0.006 0.000 2.411 231 D HA 0.297 4.937 4.640 0.000 0.000 0.225 231 D C 0.894 177.183 176.300 -0.018 0.000 1.156 231 D CA -0.034 53.969 54.000 0.006 0.000 0.874 231 D CB 0.874 41.698 40.800 0.040 0.000 1.034 231 D HN 0.439 nan 8.370 nan 0.000 0.502 232 I N 3.153 123.666 120.570 -0.095 0.000 2.353 232 I HA -0.261 3.910 4.170 0.000 0.000 0.248 232 I C 1.280 177.299 176.117 -0.164 0.000 1.119 232 I CA 0.612 61.809 61.300 -0.170 0.000 1.417 232 I CB -0.123 37.703 38.000 -0.289 0.000 1.078 232 I HN 0.441 nan 8.210 nan 0.000 0.421 233 Y N 0.827 121.127 120.300 0.000 0.000 2.200 233 Y HA -0.255 4.295 4.550 0.000 0.000 0.290 233 Y C 2.513 178.413 175.900 -0.000 0.000 1.137 233 Y CA 1.682 59.782 58.100 0.000 0.000 1.163 233 Y CB -0.876 37.584 38.460 0.000 0.000 0.988 233 Y HN 0.254 nan 8.280 nan 0.000 0.518 234 N N 1.024 119.814 118.700 0.150 0.000 2.084 234 N HA -0.206 4.534 4.740 0.000 0.000 0.190 234 N C 1.882 177.423 175.510 0.052 0.000 1.030 234 N CA 1.744 54.845 53.050 0.085 0.000 0.849 234 N CB -0.235 38.288 38.487 0.060 0.000 1.012 234 N HN 0.375 nan 8.380 nan 0.000 0.423 235 R N 0.701 121.218 120.500 0.028 0.000 2.148 235 R HA 0.069 4.409 4.340 0.000 0.000 0.223 235 R C 1.213 177.521 176.300 0.012 0.000 1.088 235 R CA 0.872 56.980 56.100 0.012 0.000 0.985 235 R CB -0.810 29.487 30.300 -0.004 0.000 0.880 235 R HN 0.519 nan 8.270 nan 0.000 0.451 236 I N 0.000 120.580 120.570 0.017 0.000 0.000 236 I HA 0.000 4.170 4.170 0.000 0.000 0.000 236 I CA 0.000 61.312 61.300 0.021 0.000 0.000 236 I CB 0.000 38.004 38.000 0.006 0.000 0.000 236 I HN 0.000 nan 8.210 nan 0.000 0.000