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 1vit_1_J DATA FIRST_RESID 51 DATA SEQUENCE HNDGDFEEIP EEYLQ 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 51 H HA 0.000 nan 4.556 nan 0.000 0.296 51 H C 0.000 175.344 175.328 0.027 0.000 0.993 51 H CA 0.000 56.060 56.048 0.020 0.000 1.023 51 H CB 0.000 29.775 29.762 0.021 0.000 1.292 52 N N 1.799 120.480 118.700 -0.032 0.000 2.344 52 N HA 0.019 4.759 4.740 0.000 0.000 0.236 52 N C -0.265 175.165 175.510 -0.134 0.000 1.279 52 N CA 1.187 54.200 53.050 -0.062 0.000 0.882 52 N CB 0.750 39.209 38.487 -0.047 0.000 1.110 52 N HN 0.698 nan 8.380 nan 0.000 0.436 53 D N -0.195 120.153 120.400 -0.088 0.000 2.087 53 D HA 0.237 4.877 4.640 0.000 0.000 0.161 53 D C -0.666 175.501 176.300 -0.222 0.000 1.196 53 D CA -0.009 53.932 54.000 -0.098 0.000 0.916 53 D CB 0.001 40.794 40.800 -0.012 0.000 2.216 53 D HN 0.749 nan 8.370 nan 0.000 0.512 54 G N 3.498 112.044 108.800 -0.423 0.000 2.892 54 G HA2 -0.185 3.775 3.960 0.000 0.000 0.686 54 G HA3 -0.185 3.775 3.960 0.000 0.000 0.686 54 G C -0.403 174.023 174.900 -0.790 0.000 1.244 54 G CA -0.272 44.289 45.100 -0.898 0.000 0.947 54 G HN 0.525 nan 8.290 nan 0.000 0.584 55 D N 1.718 121.789 120.400 -0.549 0.000 2.896 55 D HA 0.401 5.041 4.640 0.000 0.000 0.240 55 D C 0.653 176.814 176.300 -0.232 0.000 1.193 55 D CA -0.247 53.587 54.000 -0.277 0.000 0.983 55 D CB -0.120 40.583 40.800 -0.161 0.000 1.074 55 D HN 0.360 nan 8.370 nan 0.000 0.496 56 F N 1.437 121.385 119.950 -0.004 0.000 2.629 56 F HA 0.013 4.540 4.527 -0.000 0.000 0.377 56 F C 1.509 177.312 175.800 0.005 0.000 1.101 56 F CA 0.074 58.075 58.000 0.000 0.000 1.301 56 F CB 0.332 39.333 39.000 0.001 0.000 1.062 56 F HN 0.129 nan 8.300 nan 0.000 0.583 57 E N 1.617 121.948 120.200 0.219 0.000 2.280 57 E HA 0.186 4.536 4.350 0.000 0.000 0.261 57 E C -0.413 176.251 176.600 0.107 0.000 1.088 57 E CA -0.902 55.571 56.400 0.122 0.000 0.915 57 E CB 0.741 30.495 29.700 0.092 0.000 1.141 57 E HN 0.664 nan 8.360 nan 0.000 0.433 58 E N 0.987 121.231 120.200 0.073 0.000 2.492 58 E HA 0.119 4.469 4.350 0.000 0.000 0.266 58 E C -0.709 175.931 176.600 0.066 0.000 1.047 58 E CA 0.163 56.599 56.400 0.060 0.000 0.968 58 E CB 0.410 30.135 29.700 0.042 0.000 0.960 58 E HN 0.269 nan 8.360 nan 0.000 0.452 59 I N 1.944 122.554 120.570 0.066 0.000 2.710 59 I HA 0.249 4.419 4.170 0.000 0.000 0.290 59 I C -2.671 173.491 176.117 0.075 0.000 1.318 59 I CA -2.476 58.881 61.300 0.095 0.000 1.045 59 I CB 1.932 40.001 38.000 0.116 0.000 1.307 59 I HN 0.536 nan 8.210 nan 0.000 0.424 60 P HA 0.052 nan 4.420 nan 0.000 0.257 60 P C -0.203 177.006 177.300 -0.151 0.000 1.162 60 P CA 0.235 63.281 63.100 -0.090 0.000 0.762 60 P CB 0.345 31.936 31.700 -0.182 0.000 0.753 61 E N 1.895 122.027 120.200 -0.114 0.000 2.526 61 E HA -0.143 4.207 4.350 0.000 0.000 0.198 61 E C 1.363 177.881 176.600 -0.136 0.000 1.091 61 E CA 0.387 56.737 56.400 -0.084 0.000 0.880 61 E CB -0.303 29.373 29.700 -0.039 0.000 0.873 61 E HN 0.489 nan 8.360 nan 0.000 0.527 62 E N 0.667 120.684 120.200 -0.305 0.000 2.106 62 E HA -0.235 4.115 4.350 0.000 0.000 0.192 62 E C 0.930 177.444 176.600 -0.144 0.000 0.984 62 E CA 1.230 57.466 56.400 -0.274 0.000 0.806 62 E CB -0.387 29.067 29.700 -0.411 0.000 0.750 62 E HN 0.457 nan 8.360 nan 0.000 0.458 63 Y N -0.359 119.936 120.300 -0.008 0.000 2.352 63 Y HA 0.099 4.649 4.550 0.000 0.000 0.292 63 Y C 1.068 176.961 175.900 -0.012 0.000 1.136 63 Y CA 0.416 58.509 58.100 -0.011 0.000 1.227 63 Y CB -0.199 38.252 38.460 -0.015 0.000 0.991 63 Y HN 0.088 nan 8.280 nan 0.000 0.545 64 L N 1.218 122.509 121.223 0.113 0.000 2.679 64 L HA 0.393 4.733 4.340 0.000 0.000 0.238 64 L C -0.358 176.525 176.870 0.022 0.000 1.330 64 L CA -0.689 54.188 54.840 0.062 0.000 0.935 64 L CB -0.180 41.914 42.059 0.059 0.000 1.243 64 L HN -0.059 nan 8.230 nan 0.000 0.484 65 Q N 0.000 119.810 119.800 0.017 0.000 0.000 65 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 65 Q CA 0.000 55.803 55.803 -0.001 0.000 0.000 65 Q CB 0.000 28.734 28.738 -0.007 0.000 0.000 65 Q HN 0.000 nan 8.270 nan 0.000 0.000