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 1edn_1_A DATA FIRST_RESID 1 DATA SEQUENCE cScSSLMDKE cVYFcHLDII W 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.077 174.090 -0.021 0.000 1.270 1 c CA 0.000 56.319 56.329 -0.016 0.000 1.963 1 c CB 0.000 42.529 42.510 0.032 0.000 2.134 2 S N -0.727 114.953 115.700 -0.033 0.000 2.722 2 S HA 0.858 5.335 4.470 0.012 0.000 0.292 2 S C -0.325 174.271 174.600 -0.008 0.000 1.135 2 S CA -0.395 57.788 58.200 -0.027 0.000 1.003 2 S CB 1.506 64.680 63.200 -0.043 0.000 1.067 2 S HN 1.288 nan 8.310 nan 0.000 0.546 3 c N 0.426 119.030 118.600 0.007 0.000 2.971 3 c HA 0.700 5.277 4.570 0.012 0.000 0.310 3 c C -0.077 174.035 174.090 0.036 0.000 1.285 3 c CA -0.517 55.835 56.329 0.038 0.000 1.593 3 c CB 1.478 44.017 42.510 0.049 0.000 2.076 3 c HN 0.767 nan 8.230 nan 0.000 0.472 4 S N 2.893 118.632 115.700 0.065 0.000 3.170 4 S HA 0.272 4.749 4.470 0.012 0.000 0.257 4 S C 0.049 174.680 174.600 0.051 0.000 1.284 4 S CA 0.065 58.299 58.200 0.057 0.000 0.973 4 S CB -0.163 63.086 63.200 0.082 0.000 1.330 4 S HN 1.346 nan 8.310 nan 0.000 0.493 5 S N 2.960 118.681 115.700 0.035 0.000 4.561 5 S HA -0.228 4.250 4.470 0.012 0.000 0.309 5 S C 0.449 175.069 174.600 0.033 0.000 0.500 5 S CA 0.263 58.481 58.200 0.029 0.000 1.253 5 S CB -1.682 61.531 63.200 0.022 0.000 2.215 5 S HN 1.545 nan 8.310 nan 0.000 0.320 6 L N -0.833 120.410 121.223 0.034 0.000 3.521 6 L HA -0.308 4.039 4.340 0.012 0.000 0.653 6 L C 0.919 177.811 176.870 0.036 0.000 1.077 6 L CA 0.716 55.576 54.840 0.032 0.000 1.144 6 L CB -2.587 39.486 42.059 0.023 0.000 1.447 6 L HN 0.892 nan 8.230 nan 0.000 0.811 7 M N -1.605 118.023 119.600 0.046 0.000 2.492 7 M HA -0.425 4.063 4.480 0.012 0.000 0.147 7 M C 1.208 177.546 176.300 0.064 0.000 0.703 7 M CA 2.261 57.591 55.300 0.050 0.000 0.477 7 M CB -1.055 31.553 32.600 0.014 0.000 1.586 7 M HN 1.032 nan 8.290 nan 0.000 0.258 8 D N -0.464 119.968 120.400 0.053 0.000 3.623 8 D HA -0.263 4.384 4.640 0.012 0.000 0.202 8 D C 0.861 177.221 176.300 0.100 0.000 1.747 8 D CA 2.224 56.262 54.000 0.063 0.000 0.867 8 D CB -0.017 40.816 40.800 0.056 0.000 0.654 8 D HN 0.432 nan 8.370 nan 0.000 0.695 9 K N 0.436 120.899 120.400 0.105 0.000 2.640 9 K HA -0.157 4.170 4.320 0.012 0.000 0.193 9 K C 0.155 176.886 176.600 0.218 0.000 1.036 9 K CA 1.269 57.639 56.287 0.138 0.000 0.962 9 K CB -0.057 32.500 32.500 0.096 0.000 0.791 9 K HN 0.376 nan 8.250 nan 0.000 0.491 10 E N -0.781 119.576 120.200 0.263 0.000 3.706 10 E HA 0.026 4.383 4.350 0.012 0.000 0.253 10 E C -0.934 176.005 176.600 0.564 0.000 1.109 10 E CA -0.303 56.354 56.400 0.430 0.000 1.337 10 E CB -0.150 29.668 29.700 0.196 0.000 1.235 10 E HN 0.271 nan 8.360 nan 0.000 0.391 11 c N 0.374 119.280 118.600 0.511 0.000 4.111 11 c HA 0.443 5.020 4.570 0.012 0.000 0.443 11 c C -0.429 173.828 174.090 0.279 0.000 1.586 11 c CA 0.209 56.808 56.329 0.450 0.000 2.085 11 c CB 0.548 43.182 42.510 0.207 0.000 3.126 11 c HN 0.269 nan 8.230 nan 0.000 0.684 12 V N 1.496 121.266 119.914 -0.241 0.000 2.668 12 V HA 0.566 4.693 4.120 0.012 0.000 0.304 12 V C -0.557 174.830 176.094 -1.177 0.000 1.071 12 V CA -0.182 61.801 62.300 -0.529 0.000 0.894 12 V CB 1.580 33.249 31.823 -0.257 0.000 1.008 12 V HN 0.384 nan 8.190 nan 0.000 0.425 13 Y N 2.143 121.898 120.300 -0.907 0.000 3.097 13 Y HA -0.033 4.525 4.550 0.013 0.000 0.355 13 Y C 0.780 176.424 175.900 -0.428 0.000 0.924 13 Y CA -0.288 57.394 58.100 -0.695 0.000 0.894 13 Y CB -0.904 37.009 38.460 -0.912 0.000 1.331 13 Y HN 0.535 nan 8.280 nan 0.000 0.496 14 F N -1.707 118.322 119.950 0.131 0.000 2.478 14 F HA 0.208 4.741 4.527 0.010 0.000 0.260 14 F C 2.136 177.933 175.800 -0.006 0.000 0.974 14 F CA 0.564 58.598 58.000 0.057 0.000 1.075 14 F CB -1.349 37.688 39.000 0.062 0.000 1.165 14 F HN -0.053 nan 8.300 nan 0.000 0.692 15 c N -0.255 118.455 118.600 0.184 0.000 2.462 15 c HA -0.117 4.461 4.570 0.012 0.000 0.278 15 c C 1.649 175.703 174.090 -0.059 0.000 1.253 15 c CA 0.697 57.056 56.329 0.049 0.000 1.713 15 c CB -1.274 41.287 42.510 0.084 0.000 2.049 15 c HN 0.361 nan 8.230 nan 0.000 0.477 16 H N 0.982 120.007 119.070 -0.074 0.000 2.855 16 H HA 0.417 4.982 4.556 0.014 0.000 0.238 16 H C 0.345 175.634 175.328 -0.065 0.000 1.847 16 H CA 0.489 56.497 56.048 -0.066 0.000 1.368 16 H CB -0.317 29.419 29.762 -0.043 0.000 1.758 16 H HN 0.483 nan 8.280 nan 0.000 0.546 17 L N 0.146 121.290 121.223 -0.132 0.000 2.959 17 L HA 0.106 4.453 4.340 0.012 0.000 0.222 17 L C 1.211 177.712 176.870 -0.615 0.000 1.653 17 L CA -0.403 54.320 54.840 -0.194 0.000 2.504 17 L CB 0.270 42.263 42.059 -0.110 0.000 2.343 17 L HN 0.119 nan 8.230 nan 0.000 0.729 18 D N 0.437 120.497 120.400 -0.567 0.000 2.351 18 D HA -0.063 4.584 4.640 0.012 0.000 0.216 18 D C 1.894 177.720 176.300 -0.790 0.000 0.968 18 D CA 0.683 54.204 54.000 -0.798 0.000 0.899 18 D CB 0.250 40.791 40.800 -0.432 0.000 0.907 18 D HN 0.155 nan 8.370 nan 0.000 0.514 19 I N -0.104 120.112 120.570 -0.589 0.000 2.141 19 I HA -0.033 4.144 4.170 0.012 0.000 0.236 19 I C 1.047 176.869 176.117 -0.492 0.000 1.071 19 I CA 1.066 62.098 61.300 -0.447 0.000 1.345 19 I CB -0.190 37.598 38.000 -0.353 0.000 1.066 19 I HN -0.094 nan 8.210 nan 0.000 0.406 20 I N -1.315 118.929 120.570 -0.543 0.000 2.802 20 I HA 0.243 4.420 4.170 0.012 0.000 0.298 20 I C -1.253 174.935 176.117 0.117 0.000 1.176 20 I CA -0.586 60.670 61.300 -0.073 0.000 1.025 20 I CB 2.760 40.762 38.000 0.003 0.000 1.243 20 I HN 0.276 nan 8.210 nan 0.000 0.424 21 W N 0.000 121.340 121.300 0.066 0.000 2.388 21 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 21 W CA 0.000 57.439 57.345 0.156 0.000 1.226 21 W CB 0.000 29.500 29.460 0.066 0.000 1.126 21 W HN 0.000 nan 8.180 nan 0.000 0.535