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 1htl_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 0.000 0.000 0.502 197 D N 0.573 120.974 120.400 0.001 0.000 2.221 197 D HA -0.092 4.549 4.640 0.000 0.000 0.204 197 D C 1.943 178.244 176.300 0.001 0.000 0.982 197 D CA 2.122 56.123 54.000 0.001 0.000 0.857 197 D CB -1.116 39.685 40.800 0.001 0.000 0.934 197 D HN 0.296 nan 8.370 nan 0.000 0.475 198 T N 0.103 114.658 114.554 0.002 0.000 2.721 198 T HA -0.255 4.095 4.350 0.000 0.000 0.268 198 T C 2.070 176.772 174.700 0.003 0.000 1.038 198 T CA 1.467 63.569 62.100 0.003 0.000 1.145 198 T CB -0.903 67.967 68.868 0.003 0.000 0.858 198 T HN 0.428 nan 8.240 nan 0.000 0.459 199 C N 1.970 121.270 119.300 0.001 0.000 2.581 199 C HA -0.110 4.350 4.460 0.000 0.000 0.287 199 C C 2.531 177.522 174.990 0.000 0.000 1.241 199 C CA 1.093 60.112 59.018 0.000 0.000 1.747 199 C CB -1.500 26.240 27.740 -0.001 0.000 2.090 199 C HN 0.650 nan 8.230 nan 0.000 0.460 200 N N 0.140 118.840 118.700 -0.001 0.000 2.513 200 N HA -0.140 4.600 4.740 0.000 0.000 0.187 200 N C 1.676 177.187 175.510 0.001 0.000 1.056 200 N CA 1.105 54.155 53.050 -0.001 0.000 0.907 200 N CB -0.135 38.350 38.487 -0.002 0.000 0.954 200 N HN 0.688 nan 8.380 nan 0.000 0.445 201 E N -0.049 120.152 120.200 0.003 0.000 2.340 201 E HA -0.054 4.297 4.350 0.000 0.000 0.194 201 E C 1.228 177.832 176.600 0.007 0.000 0.996 201 E CA 0.258 56.661 56.400 0.005 0.000 0.869 201 E CB 0.353 30.056 29.700 0.005 0.000 0.835 201 E HN 0.186 nan 8.360 nan 0.000 0.493 202 E N -0.205 119.999 120.200 0.006 0.000 2.086 202 E HA -0.052 4.298 4.350 0.000 0.000 0.190 202 E C 1.786 178.392 176.600 0.010 0.000 0.975 202 E CA 1.256 57.661 56.400 0.009 0.000 0.813 202 E CB -0.064 29.641 29.700 0.007 0.000 0.768 202 E HN 0.052 nan 8.360 nan 0.000 0.457 203 T N 0.634 115.191 114.554 0.005 0.000 2.643 203 T HA -0.164 4.186 4.350 0.000 0.000 0.264 203 T C 1.708 176.410 174.700 0.003 0.000 1.045 203 T CA 1.290 63.391 62.100 0.001 0.000 1.155 203 T CB -0.243 68.622 68.868 -0.006 0.000 0.863 203 T HN 0.162 nan 8.240 nan 0.000 0.420 204 Q N 0.455 120.258 119.800 0.004 0.000 2.297 204 Q HA -0.124 4.216 4.340 0.000 0.000 0.208 204 Q C 2.100 178.110 176.000 0.016 0.000 0.981 204 Q CA 1.076 56.883 55.803 0.007 0.000 0.876 204 Q CB -0.189 28.553 28.738 0.006 0.000 0.921 204 Q HN 0.385 nan 8.270 nan 0.000 0.446 205 N N -0.214 118.497 118.700 0.019 0.000 2.336 205 N HA -0.018 4.722 4.740 0.000 0.000 0.177 205 N C 1.617 177.150 175.510 0.039 0.000 1.018 205 N CA 0.508 53.574 53.050 0.026 0.000 0.878 205 N CB 0.063 38.562 38.487 0.020 0.000 0.997 205 N HN 0.138 nan 8.380 nan 0.000 0.433 206 L N -0.534 120.714 121.223 0.041 0.000 2.179 206 L HA 0.055 4.395 4.340 0.000 0.000 0.208 206 L C 2.071 178.998 176.870 0.096 0.000 1.096 206 L CA 0.516 55.394 54.840 0.064 0.000 0.779 206 L CB -0.339 41.751 42.059 0.052 0.000 0.922 206 L HN 0.100 nan 8.230 nan 0.000 0.443 207 S N -0.378 115.357 115.700 0.057 0.000 2.345 207 S HA -0.158 4.313 4.470 0.000 0.000 0.220 207 S C 2.049 176.706 174.600 0.094 0.000 1.031 207 S CA 1.884 60.113 58.200 0.048 0.000 0.996 207 S CB -0.351 62.848 63.200 -0.003 0.000 0.882 207 S HN 0.399 nan 8.310 nan 0.000 0.445 208 T N 2.676 117.270 114.554 0.067 0.000 2.759 208 T HA 0.020 4.370 4.350 0.000 0.000 0.269 208 T C 1.666 176.416 174.700 0.084 0.000 1.042 208 T CA 1.051 63.191 62.100 0.067 0.000 1.140 208 T CB -0.405 68.489 68.868 0.043 0.000 0.864 208 T HN 0.323 nan 8.240 nan 0.000 0.455 209 I N -0.464 120.156 120.570 0.084 0.000 2.676 209 I HA -0.071 4.100 4.170 0.000 0.000 0.259 209 I C 2.136 178.303 176.117 0.083 0.000 1.194 209 I CA 0.938 62.278 61.300 0.066 0.000 1.473 209 I CB -0.260 37.767 38.000 0.046 0.000 1.096 209 I HN 0.197 nan 8.210 nan 0.000 0.443 210 Y N 1.204 121.515 120.300 0.018 0.000 2.243 210 Y HA -0.175 4.375 4.550 0.000 0.000 0.293 210 Y C 2.190 178.118 175.900 0.046 0.000 1.124 210 Y CA 1.145 59.258 58.100 0.022 0.000 1.159 210 Y CB -0.080 38.379 38.460 -0.002 0.000 1.008 210 Y HN 0.041 nan 8.280 nan 0.000 0.527 211 L N 0.704 122.093 121.223 0.277 0.000 1.948 211 L HA -0.187 4.154 4.340 0.000 0.000 0.212 211 L C 2.312 179.277 176.870 0.159 0.000 1.074 211 L CA 1.804 56.771 54.840 0.212 0.000 0.753 211 L CB -0.892 41.244 42.059 0.128 0.000 0.888 211 L HN 0.021 nan 8.230 nan 0.000 0.432 212 R N 0.222 120.778 120.500 0.095 0.000 2.154 212 R HA -0.206 4.134 4.340 0.000 0.000 0.248 212 R C 2.144 178.459 176.300 0.025 0.000 1.155 212 R CA 1.767 57.897 56.100 0.050 0.000 0.979 212 R CB -0.841 29.479 30.300 0.034 0.000 0.869 212 R HN 0.644 nan 8.270 nan 0.000 0.452 213 E N -1.018 119.194 120.200 0.021 0.000 2.170 213 E HA -0.124 4.226 4.350 0.000 0.000 0.191 213 E C 1.610 178.206 176.600 -0.008 0.000 0.981 213 E CA 0.377 56.764 56.400 -0.023 0.000 0.830 213 E CB -0.090 29.566 29.700 -0.073 0.000 0.775 213 E HN 0.280 nan 8.360 nan 0.000 0.470 214 Y N 1.841 122.100 120.300 -0.068 0.000 2.263 214 Y HA -0.136 4.414 4.550 0.000 0.000 0.292 214 Y C 2.009 177.887 175.900 -0.037 0.000 1.130 214 Y CA 1.428 59.504 58.100 -0.040 0.000 1.179 214 Y CB 0.181 38.661 38.460 0.033 0.000 0.998 214 Y HN -0.045 nan 8.280 nan 0.000 0.532 215 Q N -1.280 118.521 119.800 0.001 0.000 2.364 215 Q HA -0.155 4.185 4.340 0.000 0.000 0.207 215 Q C 2.323 178.220 176.000 -0.172 0.000 0.970 215 Q CA 1.252 57.007 55.803 -0.080 0.000 0.888 215 Q CB -0.071 28.663 28.738 -0.006 0.000 0.951 215 Q HN 0.333 nan 8.270 nan 0.000 0.469 216 S N -0.314 115.293 115.700 -0.155 0.000 2.439 216 S HA -0.028 4.442 4.470 0.000 0.000 0.224 216 S C 1.606 176.084 174.600 -0.204 0.000 1.029 216 S CA 0.354 58.459 58.200 -0.159 0.000 0.946 216 S CB 0.250 63.392 63.200 -0.097 0.000 0.797 216 S HN 0.122 nan 8.310 nan 0.000 0.504 217 K N 1.471 121.718 120.400 -0.255 0.000 1.985 217 K HA 0.017 4.337 4.320 0.000 0.000 0.210 217 K C 2.106 178.522 176.600 -0.306 0.000 1.047 217 K CA 1.131 57.254 56.287 -0.273 0.000 0.932 217 K CB -1.330 30.950 32.500 -0.367 0.000 0.716 217 K HN 0.274 nan 8.250 nan 0.000 0.439 218 V N 2.175 121.837 119.914 -0.420 0.000 2.282 218 V HA -0.271 3.849 4.120 0.000 0.000 0.249 218 V C 2.380 178.287 176.094 -0.313 0.000 1.057 218 V CA 1.813 63.909 62.300 -0.341 0.000 1.032 218 V CB -0.381 31.241 31.823 -0.334 0.000 0.645 218 V HN 0.364 nan 8.190 nan 0.000 0.447 219 K N -0.449 119.716 120.400 -0.391 0.000 2.152 219 K HA -0.176 4.144 4.320 0.000 0.000 0.206 219 K C 2.325 178.721 176.600 -0.341 0.000 1.048 219 K CA 1.351 57.275 56.287 -0.606 0.000 0.933 219 K CB -0.239 31.875 32.500 -0.643 0.000 0.721 219 K HN 0.405 nan 8.250 nan 0.000 0.447 220 R N 0.277 120.656 120.500 -0.201 0.000 2.148 220 R HA -0.079 4.261 4.340 0.000 0.000 0.227 220 R C 2.318 178.578 176.300 -0.066 0.000 1.103 220 R CA 0.854 56.898 56.100 -0.094 0.000 0.983 220 R CB 0.095 30.343 30.300 -0.087 0.000 0.874 220 R HN 0.158 nan 8.270 nan 0.000 0.451 221 Q N 0.498 120.237 119.800 -0.101 0.000 1.961 221 Q HA -0.084 4.256 4.340 0.000 0.000 0.197 221 Q C 2.273 178.258 176.000 -0.026 0.000 0.977 221 Q CA 1.537 57.299 55.803 -0.067 0.000 0.830 221 Q CB -0.350 28.335 28.738 -0.088 0.000 0.896 221 Q HN 0.423 nan 8.270 nan 0.000 0.437 222 I N -2.645 117.914 120.570 -0.019 0.000 2.315 222 I HA -0.137 4.033 4.170 0.000 0.000 0.248 222 I C 1.650 177.979 176.117 0.353 0.000 1.117 222 I CA 1.389 62.749 61.300 0.101 0.000 1.404 222 I CB -0.416 37.654 38.000 0.117 0.000 1.071 222 I HN -0.101 nan 8.210 nan 0.000 0.419 223 F N 1.958 121.978 119.950 0.117 0.000 2.558 223 F HA 0.077 4.605 4.527 0.000 0.000 0.298 223 F C 2.662 178.567 175.800 0.175 0.000 1.119 223 F CA 0.274 58.418 58.000 0.239 0.000 1.451 223 F CB -1.144 37.932 39.000 0.128 0.000 1.091 223 F HN 0.106 nan 8.300 nan 0.000 0.563 224 S N -0.241 115.595 115.700 0.227 0.000 2.481 224 S HA -0.128 4.342 4.470 0.000 0.000 0.231 224 S C 1.508 176.115 174.600 0.013 0.000 0.996 224 S CA 0.788 59.049 58.200 0.101 0.000 0.942 224 S CB -0.204 63.023 63.200 0.045 0.000 0.768 224 S HN 0.296 nan 8.310 nan 0.000 0.520 225 D N 0.825 121.164 120.400 -0.102 0.000 2.178 225 D HA -0.089 4.551 4.640 0.000 0.000 0.201 225 D C 0.947 177.071 176.300 -0.293 0.000 0.980 225 D CA 1.100 54.930 54.000 -0.283 0.000 0.842 225 D CB -0.214 40.269 40.800 -0.529 0.000 0.948 225 D HN 0.529 nan 8.370 nan 0.000 0.472 226 Y N 0.159 120.472 120.300 0.022 0.000 2.529 226 Y HA 0.085 4.635 4.550 0.000 0.000 0.290 226 Y C 1.002 176.897 175.900 -0.008 0.000 1.177 226 Y CA -0.270 57.826 58.100 -0.007 0.000 1.305 226 Y CB -0.295 38.140 38.460 -0.043 0.000 1.047 226 Y HN -0.172 nan 8.280 nan 0.000 0.522 227 Q N 1.662 121.525 119.800 0.105 0.000 2.324 227 Q HA 0.131 4.471 4.340 0.000 0.000 0.257 227 Q C -0.262 175.760 176.000 0.037 0.000 1.080 227 Q CA -0.060 55.783 55.803 0.066 0.000 0.907 227 Q CB 0.699 29.469 28.738 0.052 0.000 1.274 227 Q HN 0.096 nan 8.270 nan 0.000 0.434 228 S N 4.733 120.454 115.700 0.034 0.000 2.422 228 S HA 0.286 4.756 4.470 0.000 0.000 0.298 228 S C -0.428 174.178 174.600 0.011 0.000 1.118 228 S CA -0.797 57.416 58.200 0.020 0.000 1.083 228 S CB 0.314 63.527 63.200 0.022 0.000 0.971 228 S HN 0.625 nan 8.310 nan 0.000 0.478 229 E N 2.443 122.646 120.200 0.004 0.000 2.409 229 E HA 0.295 4.645 4.350 0.000 0.000 0.257 229 E C -0.160 176.438 176.600 -0.004 0.000 1.150 229 E CA -0.273 56.125 56.400 -0.003 0.000 0.942 229 E CB 0.762 30.457 29.700 -0.008 0.000 0.979 229 E HN 0.426 nan 8.360 nan 0.000 0.447 230 V N 0.899 120.807 119.914 -0.011 0.000 2.864 230 V HA 0.132 4.252 4.120 0.000 0.000 0.314 230 V C -0.210 175.875 176.094 -0.015 0.000 1.073 230 V CA -0.918 61.377 62.300 -0.009 0.000 0.956 230 V CB 2.150 33.967 31.823 -0.010 0.000 1.023 230 V HN 0.522 nan 8.190 nan 0.000 0.435 231 D N 2.441 122.841 120.400 -0.001 0.000 2.468 231 D HA 0.290 4.931 4.640 0.000 0.000 0.218 231 D C 1.132 177.436 176.300 0.007 0.000 1.155 231 D CA -0.074 53.930 54.000 0.007 0.000 0.924 231 D CB 0.668 41.489 40.800 0.035 0.000 1.029 231 D HN 0.474 nan 8.370 nan 0.000 0.515 232 I N 2.629 123.168 120.570 -0.051 0.000 2.423 232 I HA -0.306 3.864 4.170 0.000 0.000 0.254 232 I C 1.338 177.474 176.117 0.031 0.000 1.151 232 I CA 0.810 62.074 61.300 -0.061 0.000 1.421 232 I CB -0.234 37.671 38.000 -0.158 0.000 1.079 232 I HN 0.396 nan 8.210 nan 0.000 0.431 233 Y N 0.627 120.927 120.300 0.001 0.000 2.457 233 Y HA -0.095 4.455 4.550 0.000 0.000 0.292 233 Y C 2.315 178.215 175.900 0.001 0.000 1.125 233 Y CA 0.517 58.618 58.100 0.001 0.000 1.254 233 Y CB -0.834 37.627 38.460 0.001 0.000 1.012 233 Y HN 0.229 nan 8.280 nan 0.000 0.555 234 N N 0.581 119.375 118.700 0.158 0.000 2.092 234 N HA -0.147 4.593 4.740 0.000 0.000 0.189 234 N C 2.009 177.558 175.510 0.065 0.000 1.040 234 N CA 1.579 54.681 53.050 0.087 0.000 0.845 234 N CB -0.099 38.424 38.487 0.059 0.000 1.017 234 N HN 0.349 nan 8.380 nan 0.000 0.426 235 R N 0.673 121.207 120.500 0.056 0.000 2.153 235 R HA 0.080 4.421 4.340 0.000 0.000 0.218 235 R C 1.138 177.464 176.300 0.043 0.000 1.072 235 R CA 0.630 56.754 56.100 0.040 0.000 0.990 235 R CB -0.736 29.580 30.300 0.026 0.000 0.889 235 R HN 0.423 nan 8.270 nan 0.000 0.452 236 I N 0.000 120.609 120.570 0.065 0.000 0.000 236 I HA 0.000 4.170 4.170 0.000 0.000 0.000 236 I CA 0.000 61.338 61.300 0.064 0.000 0.000 236 I CB 0.000 38.049 38.000 0.082 0.000 0.000 236 I HN 0.000 nan 8.210 nan 0.000 0.000