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 1d3q_1_H DATA FIRST_RESID 300 DATA SEQUENCE GDFEEIPEEX LQ 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 300 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 300 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 300 G C 0.000 174.818 174.900 -0.137 0.000 0.946 300 G CA 0.000 45.042 45.100 -0.096 0.000 0.502 301 D N 0.287 120.633 120.400 -0.091 0.000 2.432 301 D HA 0.575 5.215 4.640 -0.001 0.000 0.258 301 D C -0.482 175.728 176.300 -0.149 0.000 1.146 301 D CA -0.481 53.504 54.000 -0.024 0.000 1.015 301 D CB 1.036 41.878 40.800 0.069 0.000 1.107 301 D HN 0.128 8.498 8.370 -0.000 0.000 0.529 302 F N -0.555 119.395 119.950 -0.000 0.000 2.375 302 F HA 0.206 4.733 4.527 -0.000 0.000 0.313 302 F C 1.415 177.215 175.800 -0.000 0.000 1.176 302 F CA -0.606 57.394 58.000 -0.000 0.000 1.142 302 F CB 0.658 39.658 39.000 -0.000 0.000 1.275 302 F HN 0.347 8.647 8.300 -0.000 0.000 0.544 303 E N 0.749 121.055 120.200 0.177 0.000 2.248 303 E HA 0.201 4.551 4.350 -0.001 0.000 0.272 303 E C -1.090 175.570 176.600 0.100 0.000 1.008 303 E CA -0.868 55.590 56.400 0.097 0.000 0.856 303 E CB 0.822 30.555 29.700 0.054 0.000 1.120 303 E HN 0.600 8.960 8.360 -0.000 0.000 0.397 304 E N 3.594 123.832 120.200 0.063 0.000 2.585 304 E HA 0.065 4.414 4.350 -0.001 0.000 0.252 304 E C 0.107 176.731 176.600 0.041 0.000 0.981 304 E CA 0.202 56.630 56.400 0.046 0.000 0.943 304 E CB -0.106 29.613 29.700 0.031 0.000 0.923 304 E HN 0.419 8.779 8.360 -0.000 0.000 0.486 305 I N -0.582 120.009 120.570 0.034 0.000 2.460 305 I HA 0.484 4.654 4.170 -0.001 0.000 0.298 305 I C -2.233 173.893 176.117 0.016 0.000 0.989 305 I CA -3.246 58.070 61.300 0.026 0.000 1.173 305 I CB 0.859 38.872 38.000 0.022 0.000 1.338 305 I HN 0.225 8.435 8.210 -0.000 0.000 0.456 306 P HA -0.051 4.369 4.420 -0.000 0.000 0.259 306 P C 0.395 177.698 177.300 0.005 0.000 1.163 306 P CA 0.331 63.437 63.100 0.009 0.000 0.760 306 P CB 0.534 32.238 31.700 0.008 0.000 0.762 307 E N 3.334 123.537 120.200 0.005 0.000 2.171 307 E HA -0.211 4.139 4.350 -0.001 0.000 0.197 307 E C 0.606 177.207 176.600 0.000 0.000 0.997 307 E CA 1.148 57.549 56.400 0.002 0.000 0.810 307 E CB -0.258 29.444 29.700 0.003 0.000 0.738 307 E HN 0.493 8.853 8.360 -0.000 0.000 0.467 311 Q N 0.000 119.796 119.800 -0.006 0.000 2.315 311 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 311 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 311 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 311 Q HN 0.000 8.270 8.270 -0.000 0.000 0.481