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 1jd6_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVPFYLPE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.059 52.037 0.037 0.000 0.836 1 A CB 0.000 19.024 19.000 0.040 0.000 0.831 2 V N 2.893 122.840 119.914 0.055 0.000 2.656 2 V HA 0.712 4.832 4.120 0.000 0.000 0.307 2 V C -1.931 174.206 176.094 0.072 0.000 1.051 2 V CA -1.053 61.278 62.300 0.051 0.000 0.893 2 V CB 1.845 33.700 31.823 0.054 0.000 0.999 2 V HN 0.964 nan 8.190 nan 0.000 0.426 3 P HA 0.324 nan 4.420 nan 0.000 0.277 3 P C -0.264 177.082 177.300 0.076 0.000 1.240 3 P CA -0.165 62.922 63.100 -0.022 0.000 0.798 3 P CB 0.867 32.511 31.700 -0.094 0.000 0.979 4 F N -0.898 119.088 119.950 0.060 0.000 2.706 4 F HA 0.439 4.966 4.527 0.000 0.000 0.308 4 F C -0.170 175.721 175.800 0.152 0.000 1.095 4 F CA -0.858 57.189 58.000 0.080 0.000 1.244 4 F CB 0.026 39.067 39.000 0.068 0.000 1.063 4 F HN 0.202 nan 8.300 nan 0.000 0.582 5 Y N 1.538 121.646 120.300 -0.320 0.000 2.424 5 Y HA 0.637 5.187 4.550 0.000 0.000 0.323 5 Y C -2.292 173.472 175.900 -0.227 0.000 1.174 5 Y CA -1.944 56.022 58.100 -0.223 0.000 1.060 5 Y CB 1.233 39.553 38.460 -0.233 0.000 1.314 5 Y HN 0.017 nan 8.280 nan 0.000 0.439 6 L N 7.505 128.221 121.223 -0.845 0.000 2.381 6 L HA 0.654 4.994 4.340 0.000 0.000 0.268 6 L C -2.360 173.974 176.870 -0.894 0.000 0.997 6 L CA -2.088 52.347 54.840 -0.675 0.000 0.818 6 L CB 2.344 44.202 42.059 -0.334 0.000 1.310 6 L HN 0.531 nan 8.230 nan 0.000 0.416 7 P HA 0.092 nan 4.420 nan 0.000 0.268 7 P C -0.649 176.519 177.300 -0.220 0.000 1.208 7 P CA -0.320 62.575 63.100 -0.342 0.000 0.777 7 P CB 0.566 32.171 31.700 -0.159 0.000 0.875 8 E N 0.000 120.134 120.200 -0.109 0.000 2.725 8 E HA 0.000 4.350 4.350 0.000 0.000 0.291 8 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 8 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 8 E HN 0.000 nan 8.360 nan 0.000 0.440