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 2pks_1_D DATA FIRST_RESID 355 DATA SEQUENCE DFEEIPGEXL 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 355 D HA 0.000 nan 4.640 nan 0.000 0.175 355 D C 0.000 176.172 176.300 -0.213 0.000 2.045 355 D CA 0.000 53.913 54.000 -0.145 0.000 0.868 355 D CB 0.000 40.660 40.800 -0.233 0.000 0.688 356 F N 2.834 122.784 119.950 -0.000 0.000 2.423 356 F HA 0.240 4.767 4.527 -0.000 0.000 0.356 356 F C 1.171 176.971 175.800 -0.000 0.000 1.170 356 F CA -0.599 57.401 58.000 -0.000 0.000 1.163 356 F CB 0.605 39.605 39.000 -0.000 0.000 1.318 356 F HN -0.160 nan 8.300 nan 0.000 0.569 357 E N 3.071 123.336 120.200 0.107 0.000 3.131 357 E HA -0.218 4.136 4.350 0.007 0.000 0.258 357 E C 0.264 176.923 176.600 0.099 0.000 0.901 357 E CA -0.152 56.295 56.400 0.080 0.000 0.964 357 E CB 0.341 30.071 29.700 0.051 0.000 0.903 357 E HN 0.582 nan 8.360 nan 0.000 0.537 358 E N 3.901 124.142 120.200 0.068 0.000 2.760 358 E HA -0.088 4.266 4.350 0.007 0.000 0.268 358 E C -0.241 176.385 176.600 0.044 0.000 0.935 358 E CA 0.646 57.076 56.400 0.050 0.000 0.960 358 E CB 0.242 29.962 29.700 0.034 0.000 0.931 358 E HN 0.437 nan 8.360 nan 0.000 0.483 359 I N 1.885 122.476 120.570 0.035 0.000 2.493 359 I HA 0.571 4.745 4.170 0.007 0.000 0.298 359 I C -1.949 174.178 176.117 0.016 0.000 0.998 359 I CA -2.656 58.660 61.300 0.026 0.000 1.137 359 I CB 1.213 39.226 38.000 0.021 0.000 1.310 359 I HN 0.404 nan 8.210 nan 0.000 0.445 360 P HA -0.047 nan 4.420 nan 0.000 0.267 360 P C 0.952 178.256 177.300 0.006 0.000 1.158 360 P CA 0.480 63.586 63.100 0.009 0.000 0.756 360 P CB 0.484 32.189 31.700 0.008 0.000 0.766 361 G N 1.820 110.623 108.800 0.005 0.000 2.448 361 G HA2 -0.132 3.832 3.960 0.007 0.000 0.218 361 G HA3 -0.132 3.832 3.960 0.007 0.000 0.218 361 G C 0.604 175.505 174.900 0.002 0.000 1.135 361 G CA 0.099 45.201 45.100 0.003 0.000 0.784 361 G HN 0.652 nan 8.290 nan 0.000 0.543 364 L N 0.000 121.221 121.223 -0.004 0.000 2.949 364 L HA 0.000 4.344 4.340 0.007 0.000 0.249 364 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 364 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 364 L HN 0.000 nan 8.230 nan 0.000 0.502