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 2wv4_1_C DATA FIRST_RESID 2 DATA SEQUENCE APAKQLLNF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.009 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 2 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 3 P HA 0.390 nan 4.420 nan 0.000 0.267 3 P C -0.075 177.217 177.300 -0.013 0.000 1.175 3 P CA 0.573 63.666 63.100 -0.011 0.000 0.763 3 P CB 0.597 32.291 31.700 -0.010 0.000 0.795 4 A N 2.181 124.991 122.820 -0.016 0.000 2.401 4 A HA 0.450 4.770 4.320 0.001 0.000 0.310 4 A C -0.143 177.428 177.584 -0.022 0.000 1.075 4 A CA -1.023 51.002 52.037 -0.019 0.000 0.746 4 A CB 1.172 20.159 19.000 -0.022 0.000 1.277 4 A HN 0.538 nan 8.150 nan 0.000 0.425 5 K N 1.364 121.750 120.400 -0.024 0.000 2.489 5 K HA 0.080 4.400 4.320 0.001 0.000 0.278 5 K C -0.366 176.214 176.600 -0.034 0.000 1.000 5 K CA 0.508 56.779 56.287 -0.026 0.000 1.012 5 K CB 0.445 32.929 32.500 -0.026 0.000 0.903 5 K HN 0.665 nan 8.250 nan 0.000 0.485 6 Q N 2.520 122.301 119.800 -0.032 0.000 2.715 6 Q HA 0.151 4.491 4.340 0.001 0.000 0.399 6 Q C -0.924 175.048 176.000 -0.047 0.000 1.017 6 Q CA -0.461 55.318 55.803 -0.040 0.000 1.077 6 Q CB 0.400 29.119 28.738 -0.031 0.000 1.350 6 Q HN 0.348 nan 8.270 nan 0.000 0.421 7 L N 1.091 122.280 121.223 -0.058 0.000 2.343 7 L HA 0.370 4.711 4.340 0.001 0.000 0.275 7 L C -0.946 175.855 176.870 -0.116 0.000 1.056 7 L CA -0.775 54.026 54.840 -0.066 0.000 0.804 7 L CB 0.922 42.947 42.059 -0.056 0.000 1.203 7 L HN 0.198 nan 8.230 nan 0.000 0.440 8 L N 4.423 125.555 121.223 -0.152 0.000 2.260 8 L HA 0.426 4.766 4.340 0.001 0.000 0.289 8 L C -0.696 175.889 176.870 -0.475 0.000 1.057 8 L CA 0.225 54.885 54.840 -0.300 0.000 0.811 8 L CB 0.070 41.962 42.059 -0.278 0.000 1.184 8 L HN 0.697 nan 8.230 nan 0.000 0.429 9 N N 4.109 122.520 118.700 -0.482 0.000 2.438 9 N HA 0.622 5.363 4.740 0.001 0.000 0.282 9 N C -1.138 174.043 175.510 -0.548 0.000 1.037 9 N CA -0.052 52.753 53.050 -0.408 0.000 0.942 9 N CB 0.810 39.185 38.487 -0.186 0.000 1.136 9 N HN 0.412 nan 8.380 nan 0.000 0.481 10 F N 0.000 119.950 119.950 -0.000 0.000 2.286 10 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 10 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 10 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 10 F HN 0.000 nan 8.300 nan 0.000 0.574