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 1jpl_1_H DATA FIRST_RESID 304 DATA SEQUENCE DSDEDLLHI 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 304 D HA 0.000 nan 4.640 nan 0.000 0.175 304 D C 0.000 176.297 176.300 -0.005 0.000 2.045 304 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 304 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 305 S N 0.863 116.561 115.700 -0.005 0.000 2.593 305 S HA -0.018 4.452 4.470 0.000 0.000 0.217 305 S C 0.383 174.979 174.600 -0.006 0.000 0.966 305 S CA 0.140 58.337 58.200 -0.005 0.000 0.914 305 S CB 0.062 63.260 63.200 -0.004 0.000 0.776 305 S HN 0.430 nan 8.310 nan 0.000 0.523 306 D N 1.756 122.152 120.400 -0.006 0.000 2.357 306 D HA 0.147 4.787 4.640 0.000 0.000 0.242 306 D C 0.494 176.787 176.300 -0.011 0.000 1.153 306 D CA -0.099 53.897 54.000 -0.007 0.000 0.918 306 D CB 0.702 41.499 40.800 -0.005 0.000 1.181 306 D HN 0.156 nan 8.370 nan 0.000 0.435 307 E N 1.002 121.194 120.200 -0.013 0.000 2.421 307 E HA 0.160 4.510 4.350 0.000 0.000 0.253 307 E C -0.331 176.254 176.600 -0.024 0.000 1.277 307 E CA 0.033 56.422 56.400 -0.019 0.000 0.968 307 E CB 0.240 29.929 29.700 -0.018 0.000 1.040 307 E HN 0.493 nan 8.360 nan 0.000 0.512 308 D N 0.480 120.857 120.400 -0.039 0.000 2.217 308 D HA 0.174 4.814 4.640 0.000 0.000 0.248 308 D C 0.047 176.310 176.300 -0.063 0.000 1.008 308 D CA -0.743 53.223 54.000 -0.056 0.000 0.914 308 D CB 1.704 42.452 40.800 -0.086 0.000 1.182 308 D HN 0.072 nan 8.370 nan 0.000 0.451 309 L N 2.213 123.405 121.223 -0.051 0.000 2.578 309 L HA -0.026 4.314 4.340 0.000 0.000 0.279 309 L C -0.525 176.309 176.870 -0.061 0.000 1.227 309 L CA 0.124 54.955 54.840 -0.015 0.000 0.900 309 L CB 0.110 42.203 42.059 0.056 0.000 1.144 309 L HN 0.281 nan 8.230 nan 0.000 0.496 310 L N 6.134 127.358 121.223 0.002 0.000 2.397 310 L HA 0.269 4.609 4.340 0.000 0.000 0.271 310 L C -0.396 176.554 176.870 0.134 0.000 1.148 310 L CA 0.461 55.306 54.840 0.008 0.000 0.825 310 L CB 0.308 42.381 42.059 0.022 0.000 1.117 310 L HN 0.647 nan 8.230 nan 0.000 0.456 311 H N 5.208 124.278 119.070 -0.000 0.000 2.476 311 H HA 0.420 4.976 4.556 -0.000 0.000 0.328 311 H C -0.321 175.007 175.328 -0.000 0.000 1.073 311 H CA -1.221 54.827 56.048 -0.000 0.000 1.229 311 H CB 1.286 31.048 29.762 -0.000 0.000 1.432 311 H HN 0.445 nan 8.280 nan 0.000 0.477 312 I N 0.000 120.628 120.570 0.097 0.000 2.984 312 I HA 0.000 4.170 4.170 0.000 0.000 0.288 312 I CA 0.000 61.327 61.300 0.045 0.000 1.566 312 I CB 0.000 38.014 38.000 0.024 0.000 1.214 312 I HN 0.000 nan 8.210 nan 0.000 0.494