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 3bzl_1_B DATA FIRST_RESID 209 DATA SEQUENCE GSHMASMSKD EVKXXXXXXX XXXXXXXXRR RLHSEIXSGS LANNIKKSTV DATA SEQUENCE IVKN 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 209 G HA2 0.000 nan 3.960 nan 0.000 0.244 209 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 209 G C 0.000 174.918 174.900 0.029 0.000 0.946 209 G CA 0.000 45.116 45.100 0.026 0.000 0.502 210 S N -1.574 114.154 115.700 0.047 0.000 2.559 210 S HA 0.302 4.773 4.470 0.001 0.000 0.226 210 S C 0.268 174.908 174.600 0.068 0.000 1.000 210 S CA 0.168 58.394 58.200 0.044 0.000 0.948 210 S CB 0.043 63.268 63.200 0.041 0.000 0.870 210 S HN 0.810 nan 8.310 nan 0.000 0.497 211 H N 1.419 120.488 119.070 -0.001 0.000 2.481 211 H HA 0.652 5.208 4.556 0.001 0.000 0.333 211 H C -0.621 174.706 175.328 -0.002 0.000 1.066 211 H CA -0.634 55.413 56.048 -0.001 0.000 1.209 211 H CB 0.690 30.452 29.762 -0.001 0.000 1.445 211 H HN 0.096 nan 8.280 nan 0.000 0.488 212 M N 3.511 122.877 119.600 -0.390 0.000 2.528 212 M HA 0.341 4.822 4.480 0.001 0.000 0.321 212 M C 1.185 177.334 176.300 -0.251 0.000 1.153 212 M CA -0.665 54.511 55.300 -0.206 0.000 0.951 212 M CB 1.388 33.900 32.600 -0.147 0.000 1.705 212 M HN 0.781 nan 8.290 nan 0.000 0.451 213 A N 1.612 124.393 122.820 -0.065 0.000 1.940 213 A HA -0.154 4.167 4.320 0.001 0.000 0.219 213 A C 2.084 179.641 177.584 -0.045 0.000 1.176 213 A CA 2.592 54.624 52.037 -0.009 0.000 0.631 213 A CB -0.884 18.122 19.000 0.011 0.000 0.814 213 A HN 0.949 nan 8.150 nan 0.000 0.446 214 S N -0.352 115.306 115.700 -0.069 0.000 2.419 214 S HA -0.217 4.253 4.470 0.001 0.000 0.235 214 S C 1.920 176.478 174.600 -0.069 0.000 1.019 214 S CA 1.783 59.950 58.200 -0.056 0.000 0.982 214 S CB -0.685 62.483 63.200 -0.053 0.000 0.789 214 S HN 0.547 nan 8.310 nan 0.000 0.490 215 M N 1.604 121.120 119.600 -0.139 0.000 2.132 215 M HA -0.045 4.436 4.480 0.001 0.000 0.263 215 M C 2.584 178.867 176.300 -0.030 0.000 1.065 215 M CA 1.564 56.787 55.300 -0.128 0.000 1.122 215 M CB -0.647 31.782 32.600 -0.285 0.000 1.365 215 M HN 0.333 nan 8.290 nan 0.000 0.411 216 S N 0.591 116.302 115.700 0.018 0.000 2.356 216 S HA -0.106 4.364 4.470 0.001 0.000 0.223 216 S C 1.836 176.462 174.600 0.043 0.000 1.032 216 S CA 1.238 59.492 58.200 0.091 0.000 1.005 216 S CB -0.235 63.056 63.200 0.152 0.000 0.867 216 S HN 0.408 nan 8.310 nan 0.000 0.449 217 K N 0.994 121.407 120.400 0.022 0.000 2.097 217 K HA -0.085 4.235 4.320 0.001 0.000 0.206 217 K C 1.540 178.146 176.600 0.011 0.000 1.049 217 K CA 1.422 57.718 56.287 0.015 0.000 0.933 217 K CB -0.225 32.278 32.500 0.005 0.000 0.717 217 K HN 0.212 nan 8.250 nan 0.000 0.442 218 D N 0.814 121.215 120.400 0.002 0.000 2.178 218 D HA -0.144 4.496 4.640 0.001 0.000 0.202 218 D C 1.769 178.074 176.300 0.008 0.000 0.974 218 D CA 0.974 54.974 54.000 0.000 0.000 0.841 218 D CB -0.040 40.754 40.800 -0.010 0.000 0.953 218 D HN 0.178 nan 8.370 nan 0.000 0.478 219 E N 0.171 120.380 120.200 0.015 0.000 2.204 219 E HA -0.105 4.245 4.350 0.001 0.000 0.195 219 E C 1.785 178.396 176.600 0.020 0.000 0.990 219 E CA 0.607 57.019 56.400 0.021 0.000 0.821 219 E CB 0.125 29.846 29.700 0.034 0.000 0.750 219 E HN 0.063 nan 8.360 nan 0.000 0.477 220 V N 0.776 120.702 119.914 0.021 0.000 2.500 220 V HA -0.051 4.069 4.120 0.001 0.000 0.243 220 V C 1.284 177.388 176.094 0.017 0.000 1.039 220 V CA 1.243 63.555 62.300 0.021 0.000 1.053 220 V CB -0.480 31.358 31.823 0.026 0.000 0.695 220 V HN 0.281 nan 8.190 nan 0.000 0.463 238 R N 0.428 120.935 120.500 0.012 0.000 2.734 238 R HA 0.715 5.055 4.340 0.001 0.000 0.271 238 R C -1.527 174.786 176.300 0.021 0.000 1.021 238 R CA -1.268 54.841 56.100 0.016 0.000 0.893 238 R CB 2.050 32.358 30.300 0.014 0.000 1.244 238 R HN 0.994 nan 8.270 nan 0.000 0.464 239 R N 1.417 121.935 120.500 0.030 0.000 2.629 239 R HA 0.371 4.712 4.340 0.001 0.000 0.266 239 R C -1.377 174.956 176.300 0.055 0.000 1.051 239 R CA -1.075 55.048 56.100 0.038 0.000 0.895 239 R CB 1.409 31.732 30.300 0.040 0.000 1.246 239 R HN 0.495 nan 8.270 nan 0.000 0.459 240 L N 3.795 125.048 121.223 0.049 0.000 2.418 240 L HA 0.096 4.436 4.340 0.001 0.000 0.274 240 L C 1.095 178.013 176.870 0.079 0.000 1.135 240 L CA 0.046 54.921 54.840 0.059 0.000 0.870 240 L CB 0.651 42.733 42.059 0.037 0.000 1.154 240 L HN 0.820 nan 8.230 nan 0.000 0.462 241 H N 2.870 121.944 119.070 0.007 0.000 2.399 241 H HA 0.018 4.574 4.556 0.000 0.000 0.300 241 H C 0.754 176.086 175.328 0.007 0.000 1.048 241 H CA 0.574 56.626 56.048 0.006 0.000 1.370 241 H CB 0.571 30.336 29.762 0.005 0.000 1.428 241 H HN 0.672 nan 8.280 nan 0.000 0.534 242 S N 1.129 116.831 115.700 0.002 0.000 2.576 242 S HA 0.098 4.569 4.470 0.001 0.000 0.276 242 S C 0.023 174.583 174.600 -0.067 0.000 1.339 242 S CA -0.729 57.440 58.200 -0.052 0.000 1.039 242 S CB 1.781 65.003 63.200 0.036 0.000 0.902 242 S HN 0.358 nan 8.310 nan 0.000 0.516 243 E N 0.994 121.150 120.200 -0.074 0.000 2.374 243 E HA 0.291 4.642 4.350 0.001 0.000 0.260 243 E C 0.352 176.942 176.600 -0.016 0.000 1.101 243 E CA -0.649 55.722 56.400 -0.049 0.000 0.907 243 E CB 0.497 30.167 29.700 -0.051 0.000 1.014 243 E HN 0.633 nan 8.360 nan 0.000 0.427 247 G N 1.331 110.150 108.800 0.032 0.000 2.363 247 G HA2 0.118 4.078 3.960 0.001 0.000 0.213 247 G HA3 0.118 4.078 3.960 0.001 0.000 0.213 247 G C 0.010 174.925 174.900 0.026 0.000 1.028 247 G CA -0.009 45.105 45.100 0.023 0.000 0.822 247 G HN 1.854 nan 8.290 nan 0.000 0.536 248 S N -0.167 115.549 115.700 0.027 0.000 2.592 248 S HA 0.582 5.053 4.470 0.001 0.000 0.271 248 S C 1.613 176.221 174.600 0.013 0.000 1.326 248 S CA -0.154 58.060 58.200 0.023 0.000 1.024 248 S CB 1.755 64.966 63.200 0.017 0.000 0.921 248 S HN 0.463 nan 8.310 nan 0.000 0.527 249 L N 1.664 122.894 121.223 0.011 0.000 2.012 249 L HA -0.159 4.181 4.340 0.001 0.000 0.210 249 L C 2.812 179.684 176.870 0.004 0.000 1.073 249 L CA 2.178 57.022 54.840 0.007 0.000 0.748 249 L CB -1.216 40.846 42.059 0.006 0.000 0.891 249 L HN 1.008 nan 8.230 nan 0.000 0.431 250 A N -0.040 122.781 122.820 0.002 0.000 1.877 250 A HA -0.323 3.997 4.320 0.001 0.000 0.216 250 A C 1.950 179.533 177.584 -0.001 0.000 1.186 250 A CA 2.224 54.260 52.037 -0.001 0.000 0.620 250 A CB -0.958 18.040 19.000 -0.004 0.000 0.822 250 A HN 0.638 nan 8.150 nan 0.000 0.443 251 N N -0.174 118.527 118.700 0.001 0.000 2.104 251 N HA -0.186 4.554 4.740 0.001 0.000 0.190 251 N C 1.560 177.071 175.510 0.001 0.000 1.024 251 N CA 1.798 54.849 53.050 0.001 0.000 0.853 251 N CB -0.192 38.297 38.487 0.003 0.000 1.008 251 N HN 0.458 nan 8.380 nan 0.000 0.424 252 N N 0.359 119.060 118.700 0.003 0.000 2.106 252 N HA -0.081 4.660 4.740 0.001 0.000 0.188 252 N C 1.496 177.006 175.510 0.001 0.000 1.029 252 N CA 0.841 53.893 53.050 0.002 0.000 0.848 252 N CB -0.273 38.216 38.487 0.004 0.000 1.007 252 N HN 0.309 nan 8.380 nan 0.000 0.423 253 I N 1.479 122.050 120.570 0.001 0.000 2.252 253 I HA -0.180 3.991 4.170 0.001 0.000 0.245 253 I C 2.234 178.351 176.117 -0.001 0.000 1.102 253 I CA 0.961 62.261 61.300 0.000 0.000 1.385 253 I CB -1.003 36.997 38.000 0.000 0.000 1.064 253 I HN 0.203 nan 8.210 nan 0.000 0.414 254 K N 1.915 122.314 120.400 -0.001 0.000 2.103 254 K HA -0.203 4.118 4.320 0.001 0.000 0.207 254 K C 1.936 178.535 176.600 -0.002 0.000 1.048 254 K CA 1.644 57.929 56.287 -0.002 0.000 0.930 254 K CB 0.030 32.528 32.500 -0.003 0.000 0.716 254 K HN 0.432 nan 8.250 nan 0.000 0.444 255 K N 0.388 120.787 120.400 -0.001 0.000 2.404 255 K HA 0.039 4.360 4.320 0.001 0.000 0.194 255 K C 0.369 176.969 176.600 -0.001 0.000 1.023 255 K CA 0.143 56.429 56.287 -0.002 0.000 1.094 255 K CB 0.295 32.794 32.500 -0.002 0.000 0.841 255 K HN 0.036 nan 8.250 nan 0.000 0.523 256 S N 0.144 115.844 115.700 -0.001 0.000 2.608 256 S HA 0.103 4.573 4.470 0.001 0.000 0.261 256 S C 0.713 175.313 174.600 -0.001 0.000 1.314 256 S CA -0.260 57.940 58.200 -0.001 0.000 0.992 256 S CB 1.360 64.560 63.200 -0.000 0.000 0.935 256 S HN 0.163 nan 8.310 nan 0.000 0.564 257 T N -0.140 114.414 114.554 -0.001 0.000 3.045 257 T HA 0.323 4.674 4.350 0.001 0.000 0.239 257 T C 0.322 175.022 174.700 -0.000 0.000 1.008 257 T CA 0.505 62.605 62.100 -0.001 0.000 1.143 257 T CB 0.073 68.941 68.868 -0.001 0.000 0.894 257 T HN 0.657 nan 8.240 nan 0.000 0.451 258 V N 0.663 120.577 119.914 -0.000 0.000 3.048 258 V HA 0.577 4.698 4.120 0.001 0.000 0.303 258 V C -2.117 173.977 176.094 -0.000 0.000 1.214 258 V CA -1.152 61.147 62.300 -0.000 0.000 0.984 258 V CB 2.213 34.035 31.823 -0.000 0.000 1.054 258 V HN 0.179 nan 8.190 nan 0.000 0.430 259 I N 5.059 125.629 120.570 -0.000 0.000 2.404 259 I HA 0.584 4.755 4.170 0.001 0.000 0.293 259 I C -0.215 175.902 176.117 0.000 0.000 0.992 259 I CA -0.306 60.994 61.300 0.000 0.000 1.149 259 I CB 1.940 39.940 38.000 0.000 0.000 1.315 259 I HN 0.378 nan 8.210 nan 0.000 0.446 260 V N 6.939 126.853 119.914 0.000 0.000 2.398 260 V HA 0.576 4.696 4.120 0.001 0.000 0.286 260 V C -0.086 176.009 176.094 0.000 0.000 1.026 260 V CA -0.740 61.560 62.300 0.000 0.000 0.868 260 V CB 1.359 33.182 31.823 0.000 0.000 0.982 260 V HN 0.803 nan 8.190 nan 0.000 0.443 261 K N 3.137 123.537 120.400 0.000 0.000 2.444 261 K HA 0.651 4.971 4.320 0.001 0.000 0.252 261 K C -0.682 175.918 176.600 0.000 0.000 0.993 261 K CA -0.954 55.333 56.287 0.000 0.000 0.847 261 K CB 2.059 34.559 32.500 0.000 0.000 1.340 261 K HN 0.565 nan 8.250 nan 0.000 0.446 262 N N 0.000 118.700 118.700 0.000 0.000 1.763 262 N HA 0.000 4.741 4.740 0.001 0.000 0.220 262 N CA 0.000 53.050 53.050 0.000 0.000 0.885 262 N CB 0.000 38.487 38.487 0.000 0.000 1.341 262 N HN 0.000 nan 8.380 nan 0.000 0.667