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 1pid_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFF 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 0.000 175.791 175.800 -0.016 0.000 0.967 1 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 1 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 2 V N 6.598 126.481 119.914 -0.052 0.000 2.673 2 V HA 0.370 4.490 4.120 0.001 0.000 0.303 2 V C -0.431 175.738 176.094 0.125 0.000 1.046 2 V CA 1.166 63.468 62.300 0.003 0.000 1.126 2 V CB 0.593 32.367 31.823 -0.082 0.000 0.934 2 V HN 0.956 nan 8.190 nan 0.000 0.487 3 N N 3.820 122.587 118.700 0.110 0.000 3.116 3 N HA 0.394 5.135 4.740 0.001 0.000 0.244 3 N C -0.720 174.797 175.510 0.012 0.000 1.485 3 N CA -0.834 52.287 53.050 0.119 0.000 0.884 3 N CB 1.264 39.883 38.487 0.220 0.000 1.415 3 N HN 0.327 nan 8.380 nan 0.000 0.524 4 Q N -0.680 119.067 119.800 -0.088 0.000 2.159 4 Q HA 0.180 4.520 4.340 0.001 0.000 0.217 4 Q C -0.708 175.142 176.000 -0.249 0.000 0.818 4 Q CA -0.035 55.662 55.803 -0.176 0.000 1.008 4 Q CB 0.309 28.914 28.738 -0.221 0.000 1.148 4 Q HN 0.567 nan 8.270 nan 0.000 0.491 5 H N 0.471 119.553 119.070 0.020 0.000 2.473 5 H HA 0.343 4.899 4.556 0.001 0.000 0.327 5 H C -0.682 174.653 175.328 0.013 0.000 1.105 5 H CA -0.623 55.434 56.048 0.014 0.000 1.280 5 H CB 1.960 31.729 29.762 0.012 0.000 1.450 5 H HN -0.036 nan 8.280 nan 0.000 0.492 6 L N 3.827 125.132 121.223 0.135 0.000 2.342 6 L HA 0.329 4.669 4.340 0.001 0.000 0.276 6 L C -1.037 175.888 176.870 0.091 0.000 0.997 6 L CA -0.238 54.656 54.840 0.090 0.000 0.838 6 L CB 0.414 42.506 42.059 0.055 0.000 1.224 6 L HN 0.650 nan 8.230 nan 0.000 0.416 7 C N 2.479 121.837 119.300 0.097 0.000 2.994 7 C HA 0.911 5.372 4.460 0.001 0.000 0.304 7 C C 1.070 176.106 174.990 0.076 0.000 1.273 7 C CA -0.121 58.941 59.018 0.073 0.000 1.537 7 C CB 0.971 28.742 27.740 0.052 0.000 2.001 7 C HN 1.156 nan 8.230 nan 0.000 0.471 8 G N 2.234 111.057 108.800 0.039 0.000 2.634 8 G HA2 -0.341 3.620 3.960 0.001 0.000 0.309 8 G HA3 -0.341 3.620 3.960 0.001 0.000 0.309 8 G C 1.347 176.241 174.900 -0.010 0.000 1.265 8 G CA 1.485 46.593 45.100 0.015 0.000 0.998 8 G HN 1.802 nan 8.290 nan 0.000 0.551 9 S N -0.823 114.838 115.700 -0.065 0.000 2.400 9 S HA -0.178 4.293 4.470 0.001 0.000 0.232 9 S C 1.834 176.322 174.600 -0.187 0.000 1.025 9 S CA 2.170 60.285 58.200 -0.143 0.000 0.993 9 S CB -0.535 62.538 63.200 -0.211 0.000 0.808 9 S HN 0.736 nan 8.310 nan 0.000 0.478 10 H N 0.422 119.489 119.070 -0.004 0.000 2.462 10 H HA 0.134 4.690 4.556 0.001 0.000 0.292 10 H C 2.126 177.446 175.328 -0.014 0.000 1.049 10 H CA 1.243 57.288 56.048 -0.004 0.000 1.334 10 H CB -0.305 29.461 29.762 0.007 0.000 1.404 10 H HN 0.398 nan 8.280 nan 0.000 0.544 11 L N 0.776 122.048 121.223 0.081 0.000 2.017 11 L HA -0.118 4.222 4.340 0.001 0.000 0.208 11 L C 2.306 179.144 176.870 -0.053 0.000 1.073 11 L CA 1.139 55.992 54.840 0.022 0.000 0.745 11 L CB -0.669 41.403 42.059 0.021 0.000 0.894 11 L HN -0.071 nan 8.230 nan 0.000 0.432 12 V N -0.089 119.786 119.914 -0.066 0.000 2.343 12 V HA -0.284 3.836 4.120 0.001 0.000 0.247 12 V C 2.578 178.586 176.094 -0.144 0.000 1.051 12 V CA 1.947 64.163 62.300 -0.140 0.000 1.036 12 V CB -0.755 31.047 31.823 -0.034 0.000 0.654 12 V HN 0.631 nan 8.190 nan 0.000 0.451 13 E N 0.492 120.660 120.200 -0.053 0.000 2.110 13 E HA -0.225 4.126 4.350 0.001 0.000 0.193 13 E C 2.205 178.829 176.600 0.040 0.000 0.988 13 E CA 1.372 57.778 56.400 0.010 0.000 0.804 13 E CB -0.216 29.496 29.700 0.019 0.000 0.745 13 E HN 0.560 nan 8.360 nan 0.000 0.458 14 A N 1.160 123.983 122.820 0.005 0.000 1.902 14 A HA -0.140 4.181 4.320 0.001 0.000 0.217 14 A C 2.223 179.768 177.584 -0.065 0.000 1.181 14 A CA 1.064 53.099 52.037 -0.003 0.000 0.623 14 A CB -0.679 18.321 19.000 0.001 0.000 0.818 14 A HN 0.339 nan 8.150 nan 0.000 0.443 15 L N -2.089 119.022 121.223 -0.186 0.000 2.012 15 L HA -0.227 4.113 4.340 0.001 0.000 0.210 15 L C 2.591 179.285 176.870 -0.294 0.000 1.073 15 L CA 1.981 56.614 54.840 -0.346 0.000 0.748 15 L CB -0.572 41.024 42.059 -0.772 0.000 0.891 15 L HN 0.616 nan 8.230 nan 0.000 0.431 16 Y N 0.478 120.555 120.300 -0.373 0.000 2.128 16 Y HA -0.280 4.271 4.550 0.001 0.000 0.284 16 Y C 2.293 178.213 175.900 0.033 0.000 1.154 16 Y CA 1.688 59.783 58.100 -0.008 0.000 1.149 16 Y CB -0.158 38.353 38.460 0.086 0.000 0.976 16 Y HN 0.020 nan 8.280 nan 0.000 0.505 17 L N -1.586 119.668 121.223 0.052 0.000 2.044 17 L HA -0.182 4.158 4.340 0.001 0.000 0.205 17 L C 2.357 179.192 176.870 -0.059 0.000 1.075 17 L CA 1.063 55.896 54.840 -0.011 0.000 0.747 17 L CB -0.868 41.228 42.059 0.062 0.000 0.903 17 L HN 0.055 nan 8.230 nan 0.000 0.435 18 V N -0.801 119.088 119.914 -0.042 0.000 2.358 18 V HA -0.285 3.836 4.120 0.001 0.000 0.246 18 V C 2.499 178.567 176.094 -0.043 0.000 1.047 18 V CA 1.756 64.033 62.300 -0.038 0.000 1.035 18 V CB -0.394 31.411 31.823 -0.029 0.000 0.658 18 V HN 0.569 nan 8.190 nan 0.000 0.452 19 C N -0.315 118.960 119.300 -0.042 0.000 2.446 19 C HA 0.316 4.777 4.460 0.001 0.000 0.279 19 C C 2.018 176.970 174.990 -0.062 0.000 1.366 19 C CA 0.105 59.112 59.018 -0.019 0.000 1.763 19 C CB -1.542 26.238 27.740 0.066 0.000 1.929 19 C HN 0.827 nan 8.230 nan 0.000 0.509 20 G N 1.804 110.526 108.800 -0.130 0.000 2.614 20 G HA2 -0.395 3.566 3.960 0.001 0.000 0.303 20 G HA3 -0.395 3.566 3.960 0.001 0.000 0.303 20 G C 0.880 175.684 174.900 -0.160 0.000 1.270 20 G CA 0.779 45.778 45.100 -0.169 0.000 0.988 20 G HN 0.640 nan 8.290 nan 0.000 0.551 21 E N 0.800 120.931 120.200 -0.114 0.000 2.333 21 E HA -0.062 4.289 4.350 0.001 0.000 0.198 21 E C 2.290 178.836 176.600 -0.090 0.000 1.007 21 E CA 1.210 57.552 56.400 -0.096 0.000 0.845 21 E CB -0.164 29.496 29.700 -0.067 0.000 0.766 21 E HN 0.652 nan 8.360 nan 0.000 0.507 22 R N 0.927 121.381 120.500 -0.076 0.000 2.115 22 R HA 0.085 4.425 4.340 0.001 0.000 0.226 22 R C 1.202 177.443 176.300 -0.099 0.000 1.100 22 R CA 0.594 56.654 56.100 -0.067 0.000 0.980 22 R CB -0.381 29.896 30.300 -0.039 0.000 0.875 22 R HN 0.292 nan 8.270 nan 0.000 0.445 23 G N 0.484 109.222 108.800 -0.103 0.000 2.828 23 G HA2 -0.272 3.689 3.960 0.001 0.000 0.463 23 G HA3 -0.272 3.689 3.960 0.001 0.000 0.463 23 G C 0.003 174.871 174.900 -0.052 0.000 1.394 23 G CA -0.047 44.941 45.100 -0.186 0.000 0.862 23 G HN 0.445 nan 8.290 nan 0.000 0.540 24 F N -1.910 117.892 119.950 -0.246 0.000 2.960 24 F HA 0.654 5.182 4.527 0.001 0.000 0.345 24 F C 0.166 175.982 175.800 0.026 0.000 1.147 24 F CA -0.269 57.689 58.000 -0.070 0.000 1.099 24 F CB -0.249 38.772 39.000 0.035 0.000 1.219 24 F HN 0.992 nan 8.300 nan 0.000 0.525 25 F N 0.000 119.741 119.950 -0.349 0.000 0.000 25 F HA 0.000 4.527 4.527 0.001 0.000 0.000 25 F CA 0.000 57.872 58.000 -0.214 0.000 0.000 25 F CB 0.000 38.840 39.000 -0.266 0.000 0.000 25 F HN 0.000 nan 8.300 nan 0.000 0.000