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 2p63_1_B DATA FIRST_RESID 222 DATA SEQUENCE SPEYLSDEIF SAINNNLPHA YFKNLLFRLV ANXDRSELSD LGTLIKDNLK DATA SEQUENCE R 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 222 S HA 0.000 nan 4.470 nan 0.000 0.327 222 S C 0.000 174.615 174.600 0.026 0.000 1.055 222 S CA 0.000 58.211 58.200 0.019 0.000 1.107 222 S CB 0.000 63.210 63.200 0.017 0.000 0.593 223 P HA 0.333 nan 4.420 nan 0.000 0.267 223 P C 0.495 177.824 177.300 0.048 0.000 1.200 223 P CA -0.213 62.912 63.100 0.041 0.000 0.772 223 P CB 0.652 32.367 31.700 0.025 0.000 0.855 224 E N -0.349 119.895 120.200 0.073 0.000 2.318 224 E HA -0.011 4.330 4.350 -0.015 0.000 0.193 224 E C -0.222 176.454 176.600 0.127 0.000 0.998 224 E CA 0.114 56.562 56.400 0.081 0.000 0.859 224 E CB 0.127 29.871 29.700 0.072 0.000 0.812 224 E HN 0.561 nan 8.360 nan 0.000 0.492 225 Y N 0.495 120.796 120.300 0.000 0.000 2.409 225 Y HA 0.428 4.971 4.550 -0.011 0.000 0.343 225 Y C -1.377 174.521 175.900 -0.003 0.000 0.973 225 Y CA -1.169 56.922 58.100 -0.014 0.000 1.064 225 Y CB 0.863 39.307 38.460 -0.027 0.000 1.207 225 Y HN -0.270 nan 8.280 nan 0.000 0.452 226 L N 5.527 126.310 121.223 -0.734 0.000 2.309 226 L HA 0.517 4.848 4.340 -0.015 0.000 0.282 226 L C 0.129 176.359 176.870 -1.066 0.000 1.036 226 L CA -1.124 53.343 54.840 -0.622 0.000 0.806 226 L CB 1.633 43.581 42.059 -0.185 0.000 1.220 226 L HN 0.772 nan 8.230 nan 0.000 0.429 227 S N 0.152 115.505 115.700 -0.578 0.000 2.572 227 S HA 0.039 4.500 4.470 -0.015 0.000 0.279 227 S C 0.431 174.955 174.600 -0.126 0.000 1.341 227 S CA -0.803 57.215 58.200 -0.304 0.000 1.043 227 S CB 1.259 64.415 63.200 -0.074 0.000 0.887 227 S HN 0.573 nan 8.310 nan 0.000 0.516 228 D N 1.586 121.980 120.400 -0.010 0.000 2.182 228 D HA -0.146 4.485 4.640 -0.015 0.000 0.193 228 D C 1.754 178.116 176.300 0.102 0.000 0.999 228 D CA 1.431 55.466 54.000 0.060 0.000 0.850 228 D CB -0.341 40.503 40.800 0.073 0.000 0.994 228 D HN 0.651 nan 8.370 nan 0.000 0.450 229 E N 0.145 120.385 120.200 0.066 0.000 2.267 229 E HA -0.080 4.261 4.350 -0.015 0.000 0.197 229 E C 2.113 178.744 176.600 0.051 0.000 0.998 229 E CA 0.125 56.559 56.400 0.055 0.000 0.830 229 E CB -0.196 29.525 29.700 0.035 0.000 0.751 229 E HN 0.440 nan 8.360 nan 0.000 0.491 230 I N -0.783 119.819 120.570 0.053 0.000 3.030 230 I HA -0.117 4.044 4.170 -0.015 0.000 0.270 230 I C 1.729 177.889 176.117 0.073 0.000 1.211 230 I CA 0.142 61.466 61.300 0.040 0.000 1.479 230 I CB -0.045 37.964 38.000 0.015 0.000 1.105 230 I HN 0.034 nan 8.210 nan 0.000 0.447 231 F N 1.096 121.015 119.950 -0.053 0.000 2.367 231 F HA -0.172 4.354 4.527 -0.001 0.000 0.298 231 F C 2.671 178.466 175.800 -0.008 0.000 1.094 231 F CA 1.366 59.345 58.000 -0.036 0.000 1.409 231 F CB 0.032 39.000 39.000 -0.052 0.000 1.064 231 F HN -0.001 nan 8.300 nan 0.000 0.528 232 S N 0.587 116.325 115.700 0.062 0.000 2.371 232 S HA -0.107 4.354 4.470 -0.015 0.000 0.224 232 S C 2.332 176.896 174.600 -0.059 0.000 1.029 232 S CA 0.950 59.136 58.200 -0.023 0.000 0.978 232 S CB -0.832 62.388 63.200 0.032 0.000 0.833 232 S HN 0.421 nan 8.310 nan 0.000 0.466 233 A N 2.436 125.238 122.820 -0.029 0.000 1.892 233 A HA -0.001 4.310 4.320 -0.015 0.000 0.218 233 A C 2.282 179.828 177.584 -0.064 0.000 1.188 233 A CA 1.664 53.680 52.037 -0.034 0.000 0.631 233 A CB -0.896 18.094 19.000 -0.017 0.000 0.822 233 A HN 0.590 nan 8.150 nan 0.000 0.447 234 I N 0.277 120.788 120.570 -0.098 0.000 2.076 234 I HA -0.263 3.898 4.170 -0.015 0.000 0.237 234 I C 2.078 178.105 176.117 -0.149 0.000 1.059 234 I CA 1.840 63.057 61.300 -0.139 0.000 1.317 234 I CB -1.336 36.549 38.000 -0.192 0.000 1.037 234 I HN 0.359 nan 8.210 nan 0.000 0.398 235 N N 1.330 119.896 118.700 -0.223 0.000 2.149 235 N HA -0.202 4.529 4.740 -0.015 0.000 0.188 235 N C 1.516 177.046 175.510 0.033 0.000 1.019 235 N CA 1.226 54.242 53.050 -0.056 0.000 0.857 235 N CB -0.832 37.499 38.487 -0.260 0.000 0.997 235 N HN 0.315 nan 8.380 nan 0.000 0.426 236 N N 0.767 119.443 118.700 -0.040 0.000 2.430 236 N HA -0.075 4.656 4.740 -0.015 0.000 0.186 236 N C -0.358 175.156 175.510 0.006 0.000 1.032 236 N CA 0.722 53.762 53.050 -0.015 0.000 0.893 236 N CB -0.143 38.327 38.487 -0.028 0.000 0.957 236 N HN 0.320 nan 8.380 nan 0.000 0.442 237 N N -0.679 118.016 118.700 -0.009 0.000 2.541 237 N HA 0.266 4.997 4.740 -0.015 0.000 0.297 237 N C -1.569 173.916 175.510 -0.041 0.000 1.503 237 N CA -0.185 52.853 53.050 -0.020 0.000 0.919 237 N CB 0.851 39.316 38.487 -0.036 0.000 1.305 237 N HN -0.033 nan 8.380 nan 0.000 0.501 238 L N 1.216 122.442 121.223 0.006 0.000 2.438 238 L HA 0.546 4.877 4.340 -0.015 0.000 0.270 238 L C -2.298 174.635 176.870 0.105 0.000 0.972 238 L CA -2.061 52.752 54.840 -0.046 0.000 0.831 238 L CB 1.962 43.902 42.059 -0.198 0.000 1.273 238 L HN 0.024 nan 8.230 nan 0.000 0.405 239 P HA 0.058 nan 4.420 nan 0.000 0.271 239 P C 0.368 177.805 177.300 0.230 0.000 1.218 239 P CA -0.059 63.113 63.100 0.120 0.000 0.780 239 P CB 0.700 32.428 31.700 0.046 0.000 0.901 240 H N 3.529 122.735 119.070 0.226 0.000 2.394 240 H HA -0.208 4.338 4.556 -0.016 0.000 0.297 240 H C 1.785 177.259 175.328 0.244 0.000 1.113 240 H CA 2.535 58.783 56.048 0.334 0.000 1.277 240 H CB -0.849 29.023 29.762 0.185 0.000 1.370 240 H HN 0.454 nan 8.280 nan 0.000 0.506 241 A N -0.004 122.713 122.820 -0.171 0.000 1.997 241 A HA -0.291 4.020 4.320 -0.015 0.000 0.221 241 A C 2.418 179.870 177.584 -0.220 0.000 1.172 241 A CA 1.793 53.667 52.037 -0.272 0.000 0.645 241 A CB -1.608 17.317 19.000 -0.125 0.000 0.813 241 A HN 0.751 nan 8.150 nan 0.000 0.454 242 Y N -0.600 119.481 120.300 -0.365 0.000 2.114 242 Y HA -0.280 4.260 4.550 -0.017 0.000 0.282 242 Y C 1.835 177.420 175.900 -0.524 0.000 1.165 242 Y CA 2.401 60.169 58.100 -0.554 0.000 1.148 242 Y CB -0.257 37.631 38.460 -0.953 0.000 0.972 242 Y HN 0.329 nan 8.280 nan 0.000 0.504 243 F N -0.232 119.709 119.950 -0.015 0.000 2.512 243 F HA 0.082 4.600 4.527 -0.014 0.000 0.296 243 F C 1.204 176.964 175.800 -0.065 0.000 1.110 243 F CA 0.259 58.239 58.000 -0.032 0.000 1.446 243 F CB -0.519 38.571 39.000 0.150 0.000 1.092 243 F HN -0.304 nan 8.300 nan 0.000 0.554 244 K N 2.000 122.382 120.400 -0.030 0.000 2.472 244 K HA -0.117 4.194 4.320 -0.015 0.000 0.280 244 K C 0.141 176.698 176.600 -0.072 0.000 1.028 244 K CA 0.244 56.489 56.287 -0.071 0.000 1.045 244 K CB -0.279 32.070 32.500 -0.251 0.000 0.902 244 K HN 0.196 nan 8.250 nan 0.000 0.478 245 N N 2.365 121.052 118.700 -0.021 0.000 2.710 245 N HA -0.257 4.473 4.740 -0.015 0.000 0.249 245 N C 0.777 176.300 175.510 0.023 0.000 1.059 245 N CA 0.611 53.647 53.050 -0.023 0.000 0.720 245 N CB -1.003 37.382 38.487 -0.170 0.000 0.983 245 N HN 0.569 nan 8.380 nan 0.000 0.544 246 L N -0.821 120.408 121.223 0.011 0.000 2.023 246 L HA -0.095 4.236 4.340 -0.015 0.000 0.205 246 L C 1.943 178.833 176.870 0.033 0.000 1.073 246 L CA 1.064 55.873 54.840 -0.052 0.000 0.745 246 L CB -0.230 41.799 42.059 -0.050 0.000 0.900 246 L HN 0.298 nan 8.230 nan 0.000 0.435 247 L N -0.205 121.070 121.223 0.087 0.000 2.051 247 L HA -0.317 4.014 4.340 -0.015 0.000 0.214 247 L C 2.383 179.308 176.870 0.092 0.000 1.076 247 L CA 1.906 56.798 54.840 0.088 0.000 0.758 247 L CB -1.328 40.788 42.059 0.095 0.000 0.890 247 L HN 0.220 nan 8.230 nan 0.000 0.433 248 F N 0.465 120.405 119.950 -0.017 0.000 2.025 248 F HA -0.312 4.205 4.527 -0.016 0.000 0.297 248 F C 2.680 178.461 175.800 -0.031 0.000 1.132 248 F CA 1.954 59.941 58.000 -0.021 0.000 1.191 248 F CB -0.281 38.705 39.000 -0.024 0.000 0.963 248 F HN 0.055 nan 8.300 nan 0.000 0.481 249 R N 0.444 121.083 120.500 0.232 0.000 2.088 249 R HA -0.200 4.131 4.340 -0.015 0.000 0.232 249 R C 2.245 178.540 176.300 -0.008 0.000 1.136 249 R CA 2.270 58.434 56.100 0.107 0.000 0.926 249 R CB -1.340 28.983 30.300 0.039 0.000 0.837 249 R HN 0.393 nan 8.270 nan 0.000 0.429 250 L N 0.555 121.769 121.223 -0.015 0.000 2.013 250 L HA -0.188 4.143 4.340 -0.015 0.000 0.212 250 L C 2.612 179.460 176.870 -0.037 0.000 1.073 250 L CA 1.230 56.061 54.840 -0.016 0.000 0.753 250 L CB -1.007 41.055 42.059 0.006 0.000 0.890 250 L HN -0.041 nan 8.230 nan 0.000 0.432 251 V N 0.631 120.509 119.914 -0.060 0.000 2.392 251 V HA -0.309 3.802 4.120 -0.015 0.000 0.249 251 V C 2.816 178.826 176.094 -0.140 0.000 1.059 251 V CA 1.814 64.055 62.300 -0.098 0.000 1.051 251 V CB -1.115 30.629 31.823 -0.131 0.000 0.658 251 V HN 0.537 nan 8.190 nan 0.000 0.455 252 A N -0.343 122.368 122.820 -0.182 0.000 2.178 252 A HA -0.092 4.219 4.320 -0.015 0.000 0.218 252 A C 1.144 178.675 177.584 -0.088 0.000 1.157 252 A CA 1.033 52.962 52.037 -0.180 0.000 0.689 252 A CB -0.543 18.358 19.000 -0.165 0.000 0.787 252 A HN 0.728 nan 8.150 nan 0.000 0.465 256 R N 0.143 120.636 120.500 -0.012 0.000 2.070 256 R HA -0.072 4.259 4.340 -0.015 0.000 0.233 256 R C 1.896 178.189 176.300 -0.010 0.000 1.137 256 R CA 1.401 57.494 56.100 -0.013 0.000 0.945 256 R CB -0.579 29.714 30.300 -0.011 0.000 0.845 256 R HN 0.390 nan 8.270 nan 0.000 0.430 257 S N 0.692 116.387 115.700 -0.007 0.000 2.383 257 S HA -0.119 4.342 4.470 -0.015 0.000 0.227 257 S C 1.727 176.324 174.600 -0.005 0.000 1.026 257 S CA 1.015 59.212 58.200 -0.005 0.000 0.981 257 S CB 0.044 63.242 63.200 -0.003 0.000 0.818 257 S HN 0.258 nan 8.310 nan 0.000 0.472 258 E N 0.392 120.589 120.200 -0.005 0.000 2.021 258 E HA -0.178 4.163 4.350 -0.015 0.000 0.200 258 E C 2.032 178.628 176.600 -0.007 0.000 1.015 258 E CA 1.373 57.771 56.400 -0.004 0.000 0.824 258 E CB -0.429 29.269 29.700 -0.003 0.000 0.762 258 E HN 0.358 nan 8.360 nan 0.000 0.454 259 L N 1.221 122.436 121.223 -0.013 0.000 2.141 259 L HA -0.108 4.223 4.340 -0.015 0.000 0.209 259 L C 2.354 179.216 176.870 -0.014 0.000 1.094 259 L CA 1.436 56.265 54.840 -0.017 0.000 0.763 259 L CB -0.689 41.354 42.059 -0.027 0.000 0.908 259 L HN -0.027 nan 8.230 nan 0.000 0.437 260 S N -0.639 115.055 115.700 -0.012 0.000 2.370 260 S HA -0.221 4.240 4.470 -0.015 0.000 0.226 260 S C 1.633 176.229 174.600 -0.007 0.000 1.033 260 S CA 1.450 59.644 58.200 -0.009 0.000 1.011 260 S CB -0.307 62.888 63.200 -0.008 0.000 0.852 260 S HN 0.497 nan 8.310 nan 0.000 0.457 261 D N 0.839 121.236 120.400 -0.005 0.000 2.097 261 D HA -0.067 4.564 4.640 -0.015 0.000 0.195 261 D C 1.828 178.126 176.300 -0.003 0.000 0.989 261 D CA 0.578 54.576 54.000 -0.003 0.000 0.827 261 D CB -0.240 40.560 40.800 -0.001 0.000 0.966 261 D HN 0.129 nan 8.370 nan 0.000 0.456 262 L N 0.033 121.254 121.223 -0.004 0.000 2.131 262 L HA 0.054 4.385 4.340 -0.015 0.000 0.210 262 L C 2.159 179.026 176.870 -0.004 0.000 1.092 262 L CA 1.882 56.720 54.840 -0.003 0.000 0.759 262 L CB -0.945 41.111 42.059 -0.004 0.000 0.903 262 L HN 0.137 nan 8.230 nan 0.000 0.435 263 G N -2.222 106.574 108.800 -0.007 0.000 2.402 263 G HA2 -0.231 3.720 3.960 -0.015 0.000 0.216 263 G HA3 -0.231 3.720 3.960 -0.015 0.000 0.216 263 G C 1.459 176.356 174.900 -0.004 0.000 1.162 263 G CA 1.100 46.196 45.100 -0.006 0.000 0.777 263 G HN 0.402 nan 8.290 nan 0.000 0.539 264 T N 1.193 115.745 114.554 -0.004 0.000 2.708 264 T HA -0.139 4.202 4.350 -0.015 0.000 0.266 264 T C 2.247 176.945 174.700 -0.002 0.000 1.037 264 T CA 1.231 63.329 62.100 -0.003 0.000 1.146 264 T CB -0.297 68.569 68.868 -0.003 0.000 0.865 264 T HN 0.128 nan 8.240 nan 0.000 0.435 265 L N 1.044 122.266 121.223 -0.002 0.000 2.013 265 L HA -0.049 4.282 4.340 -0.015 0.000 0.212 265 L C 2.168 179.038 176.870 -0.000 0.000 1.073 265 L CA 1.609 56.448 54.840 -0.001 0.000 0.753 265 L CB -0.756 41.303 42.059 -0.000 0.000 0.890 265 L HN 0.274 nan 8.230 nan 0.000 0.432 266 I N -0.660 119.910 120.570 0.000 0.000 2.179 266 I HA -0.279 3.882 4.170 -0.015 0.000 0.242 266 I C 2.485 178.602 176.117 0.001 0.000 1.088 266 I CA 1.237 62.538 61.300 0.001 0.000 1.357 266 I CB -0.458 37.543 38.000 0.002 0.000 1.051 266 I HN 0.215 nan 8.210 nan 0.000 0.409 267 K N 0.407 120.807 120.400 -0.001 0.000 2.211 267 K HA -0.180 4.131 4.320 -0.015 0.000 0.203 267 K C 1.550 178.150 176.600 -0.001 0.000 1.050 267 K CA 1.311 57.598 56.287 -0.001 0.000 0.945 267 K CB -0.292 32.207 32.500 -0.002 0.000 0.732 267 K HN 0.276 nan 8.250 nan 0.000 0.451 268 D N 0.569 120.968 120.400 -0.001 0.000 2.077 268 D HA -0.085 4.546 4.640 -0.015 0.000 0.196 268 D C 1.553 177.852 176.300 -0.002 0.000 0.986 268 D CA 0.924 54.923 54.000 -0.002 0.000 0.829 268 D CB -0.209 40.589 40.800 -0.003 0.000 0.983 268 D HN 0.221 nan 8.370 nan 0.000 0.453 269 N N 0.309 119.008 118.700 -0.001 0.000 2.364 269 N HA -0.119 4.612 4.740 -0.015 0.000 0.183 269 N C 1.593 177.103 175.510 0.001 0.000 1.022 269 N CA 0.040 53.090 53.050 -0.001 0.000 0.883 269 N CB 0.104 38.591 38.487 0.000 0.000 0.965 269 N HN 0.080 nan 8.380 nan 0.000 0.438 270 L N 1.912 123.136 121.223 0.001 0.000 2.187 270 L HA -0.162 4.169 4.340 -0.015 0.000 0.213 270 L C 2.237 179.108 176.870 0.001 0.000 1.100 270 L CA 1.713 56.554 54.840 0.002 0.000 0.765 270 L CB -0.544 41.516 42.059 0.002 0.000 0.904 270 L HN 0.314 nan 8.230 nan 0.000 0.437 271 K N -1.892 118.508 120.400 -0.000 0.000 2.387 271 K HA 0.061 4.372 4.320 -0.015 0.000 0.197 271 K C 1.288 177.887 176.600 -0.001 0.000 1.127 271 K CA -0.496 55.791 56.287 -0.001 0.000 0.950 271 K CB 0.305 32.804 32.500 -0.001 0.000 1.017 271 K HN -0.018 nan 8.250 nan 0.000 0.519 272 R N 0.000 120.499 120.500 -0.002 0.000 2.786 272 R HA 0.000 4.331 4.340 -0.015 0.000 0.208 272 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 272 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 272 R HN 0.000 nan 8.270 nan 0.000 0.535