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 1ltb_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 -0.000 0.000 0.946 196 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 197 D N 0.435 120.835 120.400 0.000 0.000 2.265 197 D HA -0.094 4.546 4.640 0.000 0.000 0.208 197 D C 1.939 178.240 176.300 0.001 0.000 0.977 197 D CA 2.246 56.246 54.000 0.000 0.000 0.871 197 D CB -1.033 39.768 40.800 0.001 0.000 0.925 197 D HN 0.307 nan 8.370 nan 0.000 0.485 198 T N 0.135 114.690 114.554 0.001 0.000 2.665 198 T HA -0.258 4.092 4.350 0.000 0.000 0.268 198 T C 2.159 176.860 174.700 0.001 0.000 1.035 198 T CA 1.673 63.774 62.100 0.002 0.000 1.151 198 T CB -1.130 67.740 68.868 0.002 0.000 0.862 198 T HN 0.442 nan 8.240 nan 0.000 0.438 199 C N 2.027 121.327 119.300 0.000 0.000 2.413 199 C HA -0.135 4.325 4.460 0.000 0.000 0.276 199 C C 2.478 177.467 174.990 -0.002 0.000 1.248 199 C CA 1.152 60.170 59.018 -0.001 0.000 1.742 199 C CB -1.686 26.053 27.740 -0.002 0.000 2.017 199 C HN 0.631 nan 8.230 nan 0.000 0.481 200 N N -0.026 118.673 118.700 -0.001 0.000 2.409 200 N HA -0.032 4.708 4.740 0.000 0.000 0.179 200 N C 1.689 177.199 175.510 0.001 0.000 1.032 200 N CA 0.957 54.006 53.050 -0.002 0.000 0.898 200 N CB -0.072 38.414 38.487 -0.002 0.000 0.971 200 N HN 0.662 nan 8.380 nan 0.000 0.441 201 E N 0.645 120.846 120.200 0.002 0.000 2.042 201 E HA -0.114 4.236 4.350 0.000 0.000 0.189 201 E C 1.487 178.091 176.600 0.007 0.000 0.974 201 E CA 0.565 56.968 56.400 0.005 0.000 0.806 201 E CB 0.073 29.776 29.700 0.005 0.000 0.769 201 E HN 0.210 nan 8.360 nan 0.000 0.451 202 E N 0.546 120.750 120.200 0.006 0.000 2.097 202 E HA -0.188 4.162 4.350 0.000 0.000 0.196 202 E C 1.940 178.545 176.600 0.008 0.000 1.000 202 E CA 1.834 58.239 56.400 0.008 0.000 0.804 202 E CB -0.150 29.554 29.700 0.006 0.000 0.740 202 E HN 0.095 nan 8.360 nan 0.000 0.454 203 T N 0.351 114.907 114.554 0.003 0.000 2.708 203 T HA -0.155 4.195 4.350 0.000 0.000 0.266 203 T C 1.723 176.425 174.700 0.004 0.000 1.037 203 T CA 1.232 63.331 62.100 -0.001 0.000 1.146 203 T CB -0.178 68.686 68.868 -0.007 0.000 0.865 203 T HN 0.184 nan 8.240 nan 0.000 0.435 204 Q N 0.676 120.479 119.800 0.006 0.000 2.124 204 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 204 Q C 2.337 178.348 176.000 0.020 0.000 0.977 204 Q CA 1.381 57.191 55.803 0.010 0.000 0.850 204 Q CB -0.318 28.426 28.738 0.009 0.000 0.901 204 Q HN 0.533 nan 8.270 nan 0.000 0.429 205 N N 0.118 118.830 118.700 0.019 0.000 2.171 205 N HA -0.105 4.635 4.740 0.000 0.000 0.184 205 N C 1.766 177.297 175.510 0.035 0.000 1.021 205 N CA 0.862 53.926 53.050 0.024 0.000 0.854 205 N CB -0.107 38.391 38.487 0.018 0.000 0.994 205 N HN 0.122 nan 8.380 nan 0.000 0.426 206 L N -0.556 120.688 121.223 0.035 0.000 2.156 206 L HA 0.035 4.376 4.340 0.000 0.000 0.208 206 L C 2.348 179.267 176.870 0.083 0.000 1.095 206 L CA 0.544 55.416 54.840 0.054 0.000 0.770 206 L CB -0.473 41.611 42.059 0.042 0.000 0.914 206 L HN 0.152 nan 8.230 nan 0.000 0.439 207 S N -0.433 115.300 115.700 0.054 0.000 2.343 207 S HA -0.186 4.284 4.470 0.000 0.000 0.219 207 S C 2.059 176.719 174.600 0.100 0.000 1.033 207 S CA 1.995 60.230 58.200 0.057 0.000 1.014 207 S CB -0.351 62.857 63.200 0.013 0.000 0.915 207 S HN 0.400 nan 8.310 nan 0.000 0.435 208 T N 2.617 117.213 114.554 0.070 0.000 2.759 208 T HA -0.030 4.320 4.350 0.000 0.000 0.269 208 T C 1.696 176.444 174.700 0.079 0.000 1.042 208 T CA 1.096 63.237 62.100 0.069 0.000 1.140 208 T CB -0.414 68.481 68.868 0.044 0.000 0.864 208 T HN 0.288 nan 8.240 nan 0.000 0.455 209 I N -0.407 120.210 120.570 0.077 0.000 2.252 209 I HA -0.159 4.011 4.170 0.000 0.000 0.245 209 I C 2.223 178.385 176.117 0.075 0.000 1.102 209 I CA 1.362 62.698 61.300 0.060 0.000 1.385 209 I CB -0.367 37.663 38.000 0.051 0.000 1.064 209 I HN 0.224 nan 8.210 nan 0.000 0.414 210 Y N 1.186 121.497 120.300 0.017 0.000 2.207 210 Y HA -0.279 4.271 4.550 0.000 0.000 0.287 210 Y C 2.329 178.254 175.900 0.041 0.000 1.156 210 Y CA 1.539 59.652 58.100 0.021 0.000 1.182 210 Y CB -0.155 38.306 38.460 0.000 0.000 0.979 210 Y HN 0.066 nan 8.280 nan 0.000 0.521 211 L N 0.429 121.787 121.223 0.224 0.000 2.093 211 L HA -0.139 4.201 4.340 0.000 0.000 0.208 211 L C 2.257 179.195 176.870 0.114 0.000 1.085 211 L CA 1.631 56.577 54.840 0.176 0.000 0.755 211 L CB -0.583 41.554 42.059 0.130 0.000 0.904 211 L HN 0.063 nan 8.230 nan 0.000 0.435 212 R N -0.211 120.326 120.500 0.061 0.000 2.115 212 R HA -0.072 4.268 4.340 0.000 0.000 0.230 212 R C 1.998 178.296 176.300 -0.004 0.000 1.111 212 R CA 1.129 57.245 56.100 0.027 0.000 0.976 212 R CB -0.428 29.883 30.300 0.018 0.000 0.870 212 R HN 0.553 nan 8.270 nan 0.000 0.445 213 E N 0.046 120.232 120.200 -0.023 0.000 2.028 213 E HA -0.212 4.138 4.350 0.000 0.000 0.191 213 E C 1.901 178.471 176.600 -0.051 0.000 0.988 213 E CA 1.049 57.411 56.400 -0.063 0.000 0.799 213 E CB -0.395 29.229 29.700 -0.127 0.000 0.755 213 E HN 0.288 nan 8.360 nan 0.000 0.447 214 Y N 2.254 122.466 120.300 -0.146 0.000 2.145 214 Y HA -0.219 4.331 4.550 0.000 0.000 0.286 214 Y C 2.360 178.215 175.900 -0.075 0.000 1.145 214 Y CA 1.854 59.890 58.100 -0.107 0.000 1.148 214 Y CB -0.198 38.227 38.460 -0.058 0.000 0.981 214 Y HN 0.033 nan 8.280 nan 0.000 0.507 215 Q N -1.226 118.556 119.800 -0.030 0.000 2.234 215 Q HA -0.211 4.129 4.340 0.000 0.000 0.206 215 Q C 2.492 178.380 176.000 -0.186 0.000 0.980 215 Q CA 1.536 57.273 55.803 -0.111 0.000 0.869 215 Q CB -0.252 28.470 28.738 -0.027 0.000 0.912 215 Q HN 0.413 nan 8.270 nan 0.000 0.436 216 S N 0.184 115.789 115.700 -0.158 0.000 2.348 216 S HA -0.085 4.385 4.470 0.000 0.000 0.219 216 S C 1.698 176.173 174.600 -0.208 0.000 1.033 216 S CA 0.610 58.718 58.200 -0.154 0.000 0.974 216 S CB 0.149 63.291 63.200 -0.097 0.000 0.868 216 S HN 0.134 nan 8.310 nan 0.000 0.459 217 K N 1.284 121.537 120.400 -0.245 0.000 2.113 217 K HA -0.045 4.275 4.320 0.000 0.000 0.208 217 K C 2.091 178.498 176.600 -0.321 0.000 1.047 217 K CA 1.050 57.175 56.287 -0.270 0.000 0.928 217 K CB -1.266 31.042 32.500 -0.320 0.000 0.716 217 K HN 0.354 nan 8.250 nan 0.000 0.446 218 V N 1.474 121.134 119.914 -0.422 0.000 2.358 218 V HA -0.209 3.911 4.120 0.000 0.000 0.246 218 V C 2.331 178.221 176.094 -0.341 0.000 1.047 218 V CA 1.639 63.718 62.300 -0.368 0.000 1.035 218 V CB -0.292 31.315 31.823 -0.360 0.000 0.658 218 V HN 0.332 nan 8.190 nan 0.000 0.452 219 K N -0.378 119.781 120.400 -0.402 0.000 2.097 219 K HA -0.110 4.210 4.320 0.000 0.000 0.205 219 K C 2.345 178.723 176.600 -0.371 0.000 1.050 219 K CA 1.089 57.000 56.287 -0.626 0.000 0.938 219 K CB -0.191 31.937 32.500 -0.620 0.000 0.718 219 K HN 0.360 nan 8.250 nan 0.000 0.442 220 R N 0.509 120.884 120.500 -0.209 0.000 2.127 220 R HA -0.130 4.210 4.340 0.000 0.000 0.238 220 R C 2.363 178.612 176.300 -0.084 0.000 1.134 220 R CA 1.109 57.148 56.100 -0.100 0.000 0.975 220 R CB -0.015 30.230 30.300 -0.092 0.000 0.865 220 R HN 0.182 nan 8.270 nan 0.000 0.447 221 Q N 0.437 120.160 119.800 -0.128 0.000 1.990 221 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 221 Q C 2.286 178.245 176.000 -0.068 0.000 0.980 221 Q CA 1.664 57.409 55.803 -0.097 0.000 0.832 221 Q CB -0.218 28.450 28.738 -0.117 0.000 0.897 221 Q HN 0.487 nan 8.270 nan 0.000 0.427 222 I N -3.390 117.133 120.570 -0.079 0.000 2.406 222 I HA -0.067 4.104 4.170 0.000 0.000 0.249 222 I C 1.674 177.921 176.117 0.216 0.000 1.122 222 I CA 1.026 62.336 61.300 0.018 0.000 1.431 222 I CB -0.435 37.582 38.000 0.028 0.000 1.087 222 I HN -0.125 nan 8.210 nan 0.000 0.424 223 F N 2.186 122.168 119.950 0.053 0.000 2.456 223 F HA 0.059 4.587 4.527 0.000 0.000 0.298 223 F C 2.693 178.550 175.800 0.096 0.000 1.104 223 F CA 0.319 58.433 58.000 0.190 0.000 1.435 223 F CB -1.276 37.810 39.000 0.143 0.000 1.078 223 F HN 0.093 nan 8.300 nan 0.000 0.546 224 S N -0.162 115.649 115.700 0.184 0.000 2.500 224 S HA -0.145 4.326 4.470 0.000 0.000 0.239 224 S C 1.349 175.933 174.600 -0.027 0.000 0.989 224 S CA 0.916 59.158 58.200 0.070 0.000 0.951 224 S CB -0.286 62.928 63.200 0.024 0.000 0.759 224 S HN 0.318 nan 8.310 nan 0.000 0.523 225 D N 0.149 120.446 120.400 -0.171 0.000 2.348 225 D HA -0.013 4.627 4.640 0.000 0.000 0.216 225 D C 0.708 176.787 176.300 -0.369 0.000 0.970 225 D CA 0.784 54.587 54.000 -0.327 0.000 0.889 225 D CB -0.065 40.447 40.800 -0.480 0.000 0.912 225 D HN 0.505 nan 8.370 nan 0.000 0.524 226 Y N 0.217 120.532 120.300 0.024 0.000 2.478 226 Y HA 0.127 4.677 4.550 0.000 0.000 0.261 226 Y C 1.093 176.987 175.900 -0.010 0.000 1.127 226 Y CA -0.423 57.672 58.100 -0.009 0.000 1.288 226 Y CB -0.170 38.261 38.460 -0.048 0.000 1.084 226 Y HN -0.173 nan 8.280 nan 0.000 0.530 227 Q N 1.422 121.287 119.800 0.109 0.000 2.297 227 Q HA 0.233 4.573 4.340 0.000 0.000 0.267 227 Q C -0.516 175.509 176.000 0.042 0.000 1.006 227 Q CA 0.129 55.974 55.803 0.070 0.000 0.896 227 Q CB 0.959 29.729 28.738 0.053 0.000 1.186 227 Q HN 0.055 nan 8.270 nan 0.000 0.392 228 S N 4.196 119.917 115.700 0.035 0.000 2.605 228 S HA 0.370 4.840 4.470 0.000 0.000 0.308 228 S C -1.107 173.500 174.600 0.011 0.000 1.113 228 S CA -0.816 57.397 58.200 0.022 0.000 1.049 228 S CB 0.543 63.758 63.200 0.024 0.000 1.001 228 S HN 0.657 nan 8.310 nan 0.000 0.480 229 E N 2.088 122.292 120.200 0.006 0.000 2.390 229 E HA 0.273 4.623 4.350 0.000 0.000 0.261 229 E C -0.248 176.350 176.600 -0.005 0.000 1.076 229 E CA -0.259 56.141 56.400 -0.002 0.000 0.905 229 E CB 0.940 30.639 29.700 -0.002 0.000 0.984 229 E HN 0.388 nan 8.360 nan 0.000 0.427 230 V N 1.652 121.557 119.914 -0.014 0.000 2.547 230 V HA 0.099 4.220 4.120 0.000 0.000 0.299 230 V C -0.052 176.027 176.094 -0.024 0.000 1.040 230 V CA -0.821 61.468 62.300 -0.018 0.000 0.913 230 V CB 1.885 33.692 31.823 -0.027 0.000 0.992 230 V HN 0.510 nan 8.190 nan 0.000 0.449 231 D N 2.855 123.248 120.400 -0.012 0.000 2.411 231 D HA 0.338 4.978 4.640 0.000 0.000 0.225 231 D C 0.944 177.227 176.300 -0.029 0.000 1.156 231 D CA -0.041 53.956 54.000 -0.005 0.000 0.874 231 D CB 0.778 41.595 40.800 0.028 0.000 1.034 231 D HN 0.424 nan 8.370 nan 0.000 0.502 232 I N 2.904 123.410 120.570 -0.106 0.000 2.252 232 I HA -0.271 3.899 4.170 0.000 0.000 0.245 232 I C 1.368 177.380 176.117 -0.175 0.000 1.102 232 I CA 0.694 61.886 61.300 -0.180 0.000 1.385 232 I CB -0.255 37.565 38.000 -0.301 0.000 1.064 232 I HN 0.434 nan 8.210 nan 0.000 0.414 233 Y N 1.097 121.398 120.300 0.001 0.000 2.403 233 Y HA -0.240 4.310 4.550 0.000 0.000 0.291 233 Y C 2.404 178.305 175.900 0.000 0.000 1.143 233 Y CA 1.385 59.485 58.100 0.000 0.000 1.257 233 Y CB -0.886 37.575 38.460 0.000 0.000 0.984 233 Y HN 0.301 nan 8.280 nan 0.000 0.550 234 N N 0.861 119.637 118.700 0.126 0.000 2.124 234 N HA -0.151 4.589 4.740 0.000 0.000 0.188 234 N C 1.954 177.493 175.510 0.048 0.000 1.045 234 N CA 1.724 54.820 53.050 0.076 0.000 0.846 234 N CB -0.216 38.301 38.487 0.050 0.000 1.020 234 N HN 0.354 nan 8.380 nan 0.000 0.432 235 R N 0.553 121.067 120.500 0.023 0.000 2.148 235 R HA 0.082 4.422 4.340 0.000 0.000 0.223 235 R C 1.242 177.550 176.300 0.014 0.000 1.088 235 R CA 0.900 57.008 56.100 0.012 0.000 0.985 235 R CB -0.939 29.360 30.300 -0.002 0.000 0.880 235 R HN 0.498 nan 8.270 nan 0.000 0.451 236 I N 0.000 120.579 120.570 0.015 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 0.020 0.000 0.000 236 I CB 0.000 38.002 38.000 0.003 0.000 0.000 236 I HN 0.000 nan 8.210 nan 0.000 0.000