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 1b2g_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKA 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.766 175.800 -0.057 0.000 0.967 1 F CA 0.000 57.986 58.000 -0.024 0.000 1.383 1 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 2 V N -1.502 118.056 119.914 -0.593 0.000 3.506 2 V HA 0.331 4.451 4.120 0.001 0.000 0.263 2 V C 0.593 176.528 176.094 -0.265 0.000 1.203 2 V CA 0.692 62.701 62.300 -0.485 0.000 1.133 2 V CB -0.480 30.990 31.823 -0.589 0.000 0.802 2 V HN 0.354 nan 8.190 nan 0.000 0.459 3 N N 3.658 122.241 118.700 -0.196 0.000 3.245 3 N HA 0.284 5.024 4.740 0.001 0.000 0.296 3 N C -0.025 175.413 175.510 -0.120 0.000 1.254 3 N CA 0.157 53.119 53.050 -0.146 0.000 1.190 3 N CB 0.300 38.719 38.487 -0.114 0.000 1.460 3 N HN 0.921 nan 8.380 nan 0.000 0.538 4 Q N -1.084 118.629 119.800 -0.145 0.000 2.832 4 Q HA 0.273 4.613 4.340 0.001 0.000 0.322 4 Q C -1.277 174.615 176.000 -0.180 0.000 0.842 4 Q CA -0.881 54.844 55.803 -0.130 0.000 0.780 4 Q CB 1.248 29.983 28.738 -0.006 0.000 1.411 4 Q HN 0.215 nan 8.270 nan 0.000 0.490 5 H N 0.720 119.785 119.070 -0.008 0.000 2.878 5 H HA 0.372 4.929 4.556 0.001 0.000 0.290 5 H C -0.737 174.587 175.328 -0.008 0.000 1.065 5 H CA 0.235 56.282 56.048 -0.002 0.000 1.477 5 H CB 0.462 30.238 29.762 0.024 0.000 1.484 5 H HN 0.293 nan 8.280 nan 0.000 0.504 6 L N 4.609 125.852 121.223 0.032 0.000 2.342 6 L HA 0.321 4.662 4.340 0.001 0.000 0.276 6 L C -0.451 176.442 176.870 0.039 0.000 0.997 6 L CA -0.435 54.363 54.840 -0.071 0.000 0.838 6 L CB 1.208 43.134 42.059 -0.222 0.000 1.224 6 L HN 0.544 nan 8.230 nan 0.000 0.416 7 C N 2.013 121.381 119.300 0.114 0.000 2.634 7 C HA 0.877 5.337 4.460 0.001 0.000 0.313 7 C C 1.193 176.251 174.990 0.114 0.000 1.198 7 C CA 0.013 59.100 59.018 0.115 0.000 1.605 7 C CB 1.046 28.851 27.740 0.108 0.000 2.196 7 C HN 1.098 nan 8.230 nan 0.000 0.486 8 G N 2.668 111.530 108.800 0.103 0.000 2.611 8 G HA2 -0.342 3.618 3.960 0.001 0.000 0.301 8 G HA3 -0.342 3.618 3.960 0.001 0.000 0.301 8 G C 1.329 176.221 174.900 -0.013 0.000 1.233 8 G CA 1.284 46.423 45.100 0.065 0.000 0.993 8 G HN 1.631 nan 8.290 nan 0.000 0.553 9 S N -0.820 114.878 115.700 -0.004 0.000 2.419 9 S HA -0.187 4.284 4.470 0.001 0.000 0.233 9 S C 1.905 176.525 174.600 0.034 0.000 1.016 9 S CA 2.134 60.317 58.200 -0.028 0.000 0.974 9 S CB -0.365 62.824 63.200 -0.018 0.000 0.786 9 S HN 1.013 nan 8.310 nan 0.000 0.492 10 H N 1.390 120.435 119.070 -0.041 0.000 2.389 10 H HA 0.129 4.685 4.556 0.001 0.000 0.299 10 H C 1.882 177.194 175.328 -0.027 0.000 1.081 10 H CA 1.529 57.568 56.048 -0.016 0.000 1.345 10 H CB -0.616 29.153 29.762 0.012 0.000 1.393 10 H HN 0.422 nan 8.280 nan 0.000 0.520 11 L N -0.238 120.975 121.223 -0.017 0.000 2.072 11 L HA -0.066 4.274 4.340 0.001 0.000 0.205 11 L C 2.362 179.116 176.870 -0.193 0.000 1.079 11 L CA 1.155 55.929 54.840 -0.111 0.000 0.752 11 L CB -0.768 41.275 42.059 -0.027 0.000 0.906 11 L HN 0.109 nan 8.230 nan 0.000 0.436 12 V N 0.076 119.832 119.914 -0.264 0.000 2.392 12 V HA -0.313 3.807 4.120 0.001 0.000 0.249 12 V C 2.594 178.565 176.094 -0.204 0.000 1.059 12 V CA 2.023 64.119 62.300 -0.341 0.000 1.051 12 V CB -0.716 30.905 31.823 -0.336 0.000 0.658 12 V HN 0.642 nan 8.190 nan 0.000 0.455 13 E N 0.400 120.558 120.200 -0.070 0.000 2.051 13 E HA -0.221 4.130 4.350 0.001 0.000 0.192 13 E C 2.235 178.880 176.600 0.074 0.000 0.991 13 E CA 1.391 57.819 56.400 0.046 0.000 0.799 13 E CB -0.276 29.484 29.700 0.099 0.000 0.748 13 E HN 0.545 nan 8.360 nan 0.000 0.449 14 A N 1.181 124.008 122.820 0.013 0.000 1.883 14 A HA -0.178 4.142 4.320 0.001 0.000 0.217 14 A C 2.250 179.790 177.584 -0.074 0.000 1.186 14 A CA 1.416 53.485 52.037 0.053 0.000 0.624 14 A CB -0.814 18.147 19.000 -0.066 0.000 0.822 14 A HN 0.352 nan 8.150 nan 0.000 0.444 15 L N -2.097 118.947 121.223 -0.298 0.000 2.042 15 L HA -0.217 4.124 4.340 0.001 0.000 0.210 15 L C 2.605 179.177 176.870 -0.497 0.000 1.076 15 L CA 1.867 56.367 54.840 -0.567 0.000 0.749 15 L CB -0.602 40.775 42.059 -1.136 0.000 0.893 15 L HN 0.630 nan 8.230 nan 0.000 0.432 16 Y N 0.509 120.525 120.300 -0.472 0.000 2.145 16 Y HA -0.248 4.302 4.550 0.001 0.000 0.286 16 Y C 2.265 178.191 175.900 0.043 0.000 1.145 16 Y CA 1.558 59.645 58.100 -0.020 0.000 1.148 16 Y CB -0.213 38.294 38.460 0.078 0.000 0.981 16 Y HN 0.002 nan 8.280 nan 0.000 0.507 17 L N -1.333 119.865 121.223 -0.041 0.000 2.056 17 L HA -0.174 4.167 4.340 0.001 0.000 0.207 17 L C 2.324 179.186 176.870 -0.013 0.000 1.078 17 L CA 0.969 55.766 54.840 -0.072 0.000 0.749 17 L CB -0.603 41.511 42.059 0.091 0.000 0.901 17 L HN 0.113 nan 8.230 nan 0.000 0.433 18 V N -1.236 118.692 119.914 0.025 0.000 2.407 18 V HA -0.245 3.875 4.120 0.001 0.000 0.245 18 V C 2.413 178.493 176.094 -0.023 0.000 1.041 18 V CA 1.571 63.870 62.300 -0.000 0.000 1.040 18 V CB -0.159 31.627 31.823 -0.063 0.000 0.671 18 V HN 0.537 nan 8.190 nan 0.000 0.455 19 C N -0.305 118.984 119.300 -0.017 0.000 2.464 19 C HA 0.362 4.822 4.460 0.001 0.000 0.278 19 C C 1.998 177.008 174.990 0.033 0.000 1.375 19 C CA 0.151 59.197 59.018 0.047 0.000 1.761 19 C CB -1.346 26.497 27.740 0.173 0.000 1.944 19 C HN 0.818 nan 8.230 nan 0.000 0.509 20 G N 1.161 109.936 108.800 -0.041 0.000 2.596 20 G HA2 -0.299 3.661 3.960 0.001 0.000 0.295 20 G HA3 -0.299 3.661 3.960 0.001 0.000 0.295 20 G C 0.640 175.533 174.900 -0.012 0.000 1.240 20 G CA 0.652 45.700 45.100 -0.087 0.000 0.985 20 G HN 0.366 nan 8.290 nan 0.000 0.555 21 E N 0.875 121.073 120.200 -0.002 0.000 2.401 21 E HA -0.048 4.302 4.350 0.001 0.000 0.199 21 E C 2.613 179.239 176.600 0.042 0.000 1.023 21 E CA 0.865 57.279 56.400 0.023 0.000 0.859 21 E CB -0.168 29.541 29.700 0.015 0.000 0.780 21 E HN 0.582 nan 8.360 nan 0.000 0.523 22 R N 0.138 120.671 120.500 0.054 0.000 2.115 22 R HA 0.012 4.352 4.340 0.001 0.000 0.230 22 R C 1.203 177.560 176.300 0.096 0.000 1.111 22 R CA 0.786 56.929 56.100 0.072 0.000 0.976 22 R CB -0.146 30.202 30.300 0.080 0.000 0.870 22 R HN 0.201 nan 8.270 nan 0.000 0.445 23 G N 0.148 109.028 108.800 0.133 0.000 2.782 23 G HA2 -0.233 3.728 3.960 0.001 0.000 0.228 23 G HA3 -0.233 3.728 3.960 0.001 0.000 0.228 23 G C -0.361 174.688 174.900 0.249 0.000 1.372 23 G CA -0.146 45.023 45.100 0.114 0.000 0.862 23 G HN 0.351 nan 8.290 nan 0.000 0.547 24 F N -3.044 116.988 119.950 0.137 0.000 2.877 24 F HA 0.797 5.324 4.527 0.001 0.000 0.319 24 F C -0.780 175.167 175.800 0.245 0.000 1.174 24 F CA -1.645 56.437 58.000 0.138 0.000 0.903 24 F CB 0.871 39.893 39.000 0.036 0.000 1.357 24 F HN 1.266 nan 8.300 nan 0.000 0.472 25 F N 0.597 120.754 119.950 0.346 0.000 2.529 25 F HA 0.661 5.188 4.527 0.000 0.000 0.320 25 F C -1.834 174.211 175.800 0.409 0.000 1.118 25 F CA -1.710 56.435 58.000 0.242 0.000 0.915 25 F CB 1.266 40.333 39.000 0.111 0.000 1.161 25 F HN 0.711 nan 8.300 nan 0.000 0.445 26 Y N 2.853 123.355 120.300 0.336 0.000 2.402 26 Y HA 0.556 5.106 4.550 0.000 0.000 0.332 26 Y C -0.831 175.184 175.900 0.191 0.000 0.960 26 Y CA -0.421 57.811 58.100 0.218 0.000 1.228 26 Y CB 1.418 40.041 38.460 0.273 0.000 1.120 26 Y HN 0.796 nan 8.280 nan 0.000 0.491 27 T N 8.616 123.023 114.554 -0.244 0.000 3.155 27 T HA 0.179 4.529 4.350 0.001 0.000 0.384 27 T C -1.643 172.823 174.700 -0.391 0.000 1.351 27 T CA -1.054 60.919 62.100 -0.213 0.000 1.198 27 T CB 0.907 69.804 68.868 0.048 0.000 1.106 27 T HN 0.586 nan 8.240 nan 0.000 0.564 28 P HA -0.042 nan 4.420 nan 0.000 0.215 28 P C 0.294 177.500 177.300 -0.157 0.000 1.157 28 P CA 0.849 63.711 63.100 -0.397 0.000 0.863 28 P CB 0.348 31.863 31.700 -0.307 0.000 0.787 29 K N 0.551 120.886 120.400 -0.108 0.000 2.184 29 K HA 0.528 4.848 4.320 0.001 0.000 0.259 29 K C -0.119 176.458 176.600 -0.039 0.000 1.119 29 K CA -0.259 55.998 56.287 -0.050 0.000 0.991 29 K CB 0.011 32.495 32.500 -0.028 0.000 1.522 29 K HN 0.150 nan 8.250 nan 0.000 0.405 30 A N 0.000 122.800 122.820 -0.033 0.000 2.254 30 A HA 0.000 4.320 4.320 0.001 0.000 0.244 30 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 30 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486