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 2r2m_1_H DATA FIRST_RESID 290 DATA SEQUENCE DFEEIPEEYL Q 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 290 D HA 0.000 nan 4.640 nan 0.000 0.175 290 D C 0.000 176.226 176.300 -0.123 0.000 2.045 290 D CA 0.000 53.973 54.000 -0.046 0.000 0.868 290 D CB 0.000 40.754 40.800 -0.077 0.000 0.688 291 F N 2.637 122.588 119.950 0.002 0.000 2.399 291 F HA 0.333 4.861 4.527 0.002 0.000 0.342 291 F C 1.008 176.811 175.800 0.005 0.000 1.106 291 F CA -0.324 57.677 58.000 0.002 0.000 1.196 291 F CB 0.972 39.973 39.000 0.001 0.000 1.163 291 F HN -0.162 nan 8.300 nan 0.000 0.547 292 E N 3.413 123.708 120.200 0.158 0.000 2.344 292 E HA 0.040 4.394 4.350 0.008 0.000 0.270 292 E C -0.307 176.364 176.600 0.118 0.000 1.021 292 E CA -0.615 55.846 56.400 0.102 0.000 0.887 292 E CB 0.532 30.270 29.700 0.063 0.000 0.997 292 E HN 0.702 nan 8.360 nan 0.000 0.429 293 E N 4.772 125.024 120.200 0.087 0.000 2.442 293 E HA 0.017 4.372 4.350 0.008 0.000 0.262 293 E C 0.266 176.914 176.600 0.079 0.000 1.004 293 E CA -0.175 56.271 56.400 0.077 0.000 0.928 293 E CB 0.412 30.147 29.700 0.058 0.000 0.937 293 E HN 0.474 nan 8.360 nan 0.000 0.446 294 I N -1.058 119.562 120.570 0.084 0.000 2.783 294 I HA 0.482 4.657 4.170 0.008 0.000 0.312 294 I C -2.250 173.951 176.117 0.140 0.000 0.988 294 I CA -3.133 58.234 61.300 0.112 0.000 1.182 294 I CB 0.743 38.806 38.000 0.104 0.000 1.368 294 I HN 0.340 nan 8.210 nan 0.000 0.511 295 P HA -0.033 nan 4.420 nan 0.000 0.266 295 P C 0.317 177.662 177.300 0.074 0.000 1.186 295 P CA 0.076 63.249 63.100 0.122 0.000 0.767 295 P CB 0.453 32.230 31.700 0.127 0.000 0.820 296 E N 2.775 122.976 120.200 0.001 0.000 2.153 296 E HA -0.257 4.098 4.350 0.008 0.000 0.194 296 E C 1.260 177.825 176.600 -0.057 0.000 0.988 296 E CA 1.207 57.601 56.400 -0.011 0.000 0.811 296 E CB -0.439 29.249 29.700 -0.019 0.000 0.746 296 E HN 0.660 nan 8.360 nan 0.000 0.466 297 E N 0.623 120.721 120.200 -0.169 0.000 2.160 297 E HA -0.253 4.102 4.350 0.008 0.000 0.195 297 E C 1.561 178.022 176.600 -0.232 0.000 0.991 297 E CA 1.297 57.543 56.400 -0.256 0.000 0.810 297 E CB -0.582 28.872 29.700 -0.410 0.000 0.742 297 E HN 0.440 nan 8.360 nan 0.000 0.466 298 Y N 1.071 121.369 120.300 -0.004 0.000 2.337 298 Y HA 0.107 4.661 4.550 0.006 0.000 0.293 298 Y C 1.970 177.863 175.900 -0.011 0.000 1.123 298 Y CA 0.432 58.528 58.100 -0.007 0.000 1.201 298 Y CB -0.152 38.304 38.460 -0.007 0.000 1.011 298 Y HN -0.041 nan 8.280 nan 0.000 0.545 299 L N 1.013 122.311 121.223 0.124 0.000 2.869 299 L HA -0.041 4.303 4.340 0.008 0.000 0.259 299 L C 0.745 177.634 176.870 0.031 0.000 1.162 299 L CA 0.462 55.340 54.840 0.063 0.000 0.975 299 L CB -0.727 41.359 42.059 0.044 0.000 1.217 299 L HN 0.328 nan 8.230 nan 0.000 0.418 300 Q N 0.000 119.818 119.800 0.030 0.000 0.000 300 Q HA 0.000 4.345 4.340 0.008 0.000 0.000 300 Q CA 0.000 55.808 55.803 0.009 0.000 0.000 300 Q CB 0.000 28.730 28.738 -0.013 0.000 0.000 300 Q HN 0.000 nan 8.270 nan 0.000 0.000