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 3dx7_1_C DATA FIRST_RESID 1 DATA SEQUENCE EENLLDFVRF 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.600 176.600 0.000 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 2 E N 1.197 121.396 120.200 -0.001 0.000 2.371 2 E HA 0.170 4.521 4.350 0.001 0.000 0.257 2 E C -0.379 176.221 176.600 -0.001 0.000 1.134 2 E CA -0.407 55.993 56.400 -0.001 0.000 0.919 2 E CB 0.824 30.522 29.700 -0.003 0.000 1.025 2 E HN 0.224 nan 8.360 nan 0.000 0.438 3 N N 1.097 119.798 118.700 0.002 0.000 2.509 3 N HA 0.262 5.003 4.740 0.001 0.000 0.287 3 N C -1.663 173.845 175.510 -0.002 0.000 1.121 3 N CA -0.444 52.607 53.050 0.002 0.000 0.977 3 N CB 0.677 39.168 38.487 0.007 0.000 1.167 3 N HN 0.169 nan 8.380 nan 0.000 0.476 4 L N 3.616 124.835 121.223 -0.007 0.000 2.343 4 L HA 0.511 4.852 4.340 0.001 0.000 0.278 4 L C -1.563 175.299 176.870 -0.014 0.000 0.996 4 L CA -0.400 54.430 54.840 -0.017 0.000 0.831 4 L CB 0.997 43.037 42.059 -0.031 0.000 1.232 4 L HN 0.528 nan 8.230 nan 0.000 0.413 5 L N 5.216 126.435 121.223 -0.007 0.000 2.259 5 L HA 0.379 4.720 4.340 0.001 0.000 0.288 5 L C -0.278 176.582 176.870 -0.017 0.000 1.051 5 L CA -0.606 54.239 54.840 0.009 0.000 0.824 5 L CB 0.623 42.702 42.059 0.033 0.000 1.206 5 L HN 0.527 nan 8.230 nan 0.000 0.429 6 D N 3.781 124.150 120.400 -0.050 0.000 2.414 6 D HA 0.075 4.715 4.640 0.001 0.000 0.242 6 D C 0.651 176.911 176.300 -0.066 0.000 1.129 6 D CA 0.268 54.129 54.000 -0.232 0.000 0.885 6 D CB 0.760 41.340 40.800 -0.367 0.000 1.198 6 D HN 0.405 nan 8.370 nan 0.000 0.437 7 F N -1.343 118.617 119.950 0.017 0.000 2.825 7 F HA -0.265 4.263 4.527 0.001 0.000 0.358 7 F C 0.506 176.324 175.800 0.030 0.000 0.639 7 F CA 0.123 58.135 58.000 0.020 0.000 1.153 7 F CB -1.842 37.168 39.000 0.016 0.000 1.610 7 F HN 0.136 nan 8.300 nan 0.000 0.305 8 V N 2.608 122.611 119.914 0.148 0.000 2.427 8 V HA 0.403 4.524 4.120 0.001 0.000 0.268 8 V C 0.585 176.758 176.094 0.132 0.000 1.046 8 V CA 0.009 62.387 62.300 0.129 0.000 0.970 8 V CB 1.118 33.001 31.823 0.100 0.000 1.001 8 V HN 0.173 nan 8.190 nan 0.000 0.476 9 R N 3.432 124.026 120.500 0.156 0.000 2.795 9 R HA 0.569 4.910 4.340 0.001 0.000 0.275 9 R C -0.846 175.623 176.300 0.281 0.000 0.981 9 R CA -0.879 55.334 56.100 0.188 0.000 0.917 9 R CB 1.591 31.972 30.300 0.135 0.000 1.202 9 R HN 0.391 nan 8.270 nan 0.000 0.469 10 F N 0.000 119.962 119.950 0.020 0.000 2.286 10 F HA 0.000 4.527 4.527 0.000 0.000 0.279 10 F CA 0.000 58.009 58.000 0.016 0.000 1.383 10 F CB 0.000 39.007 39.000 0.012 0.000 1.145 10 F HN 0.000 nan 8.300 nan 0.000 0.574