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 3da9_1_D DATA FIRST_RESID 355 DATA SEQUENCE DFEEIPGE 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 0.000 176.207 176.300 -0.155 0.000 2.045 355 D CA 0.000 53.956 54.000 -0.073 0.000 0.868 355 D CB 0.000 40.713 40.800 -0.145 0.000 0.688 356 F N 2.223 122.173 119.950 -0.000 0.000 2.427 356 F HA 0.299 4.826 4.527 -0.000 0.000 0.352 356 F C 1.325 177.125 175.800 -0.000 0.000 1.100 356 F CA -0.563 57.437 58.000 -0.000 0.000 1.191 356 F CB 1.023 40.023 39.000 -0.000 0.000 1.128 356 F HN -0.127 nan 8.300 nan 0.000 0.533 357 E N 2.540 122.821 120.200 0.135 0.000 2.384 357 E HA -0.021 4.331 4.350 0.002 0.000 0.266 357 E C -0.346 176.318 176.600 0.107 0.000 1.012 357 E CA -0.587 55.867 56.400 0.089 0.000 0.901 357 E CB 0.625 30.355 29.700 0.050 0.000 0.967 357 E HN 0.543 nan 8.360 nan 0.000 0.435 358 E N 3.096 123.338 120.200 0.070 0.000 2.413 358 E HA 0.086 4.437 4.350 0.002 0.000 0.263 358 E C -0.356 176.271 176.600 0.044 0.000 1.015 358 E CA 0.129 56.561 56.400 0.053 0.000 0.916 358 E CB 0.375 30.097 29.700 0.035 0.000 0.947 358 E HN 0.440 nan 8.360 nan 0.000 0.440 359 I N 1.034 121.624 120.570 0.034 0.000 2.577 359 I HA 0.591 4.762 4.170 0.002 0.000 0.305 359 I C -1.914 174.212 176.117 0.015 0.000 0.986 359 I CA -2.508 58.807 61.300 0.025 0.000 1.189 359 I CB 1.031 39.043 38.000 0.020 0.000 1.355 359 I HN 0.356 nan 8.210 nan 0.000 0.476 360 P HA 0.078 nan 4.420 nan 0.000 0.264 360 P C 0.955 178.258 177.300 0.005 0.000 1.179 360 P CA 0.142 63.248 63.100 0.009 0.000 0.763 360 P CB 0.688 32.392 31.700 0.008 0.000 0.806 361 G N 2.107 110.910 108.800 0.004 0.000 2.448 361 G HA2 -0.170 3.791 3.960 0.002 0.000 0.219 361 G HA3 -0.170 3.791 3.960 0.002 0.000 0.219 361 G C 0.440 175.341 174.900 0.000 0.000 1.127 361 G CA 0.355 45.456 45.100 0.002 0.000 0.766 361 G HN 0.763 nan 8.290 nan 0.000 0.552 362 E N 0.000 120.201 120.200 0.001 0.000 2.725 362 E HA 0.000 4.351 4.350 0.002 0.000 0.291 362 E CA 0.000 56.400 56.400 0.000 0.000 0.976 362 E CB 0.000 29.701 29.700 0.001 0.000 0.812 362 E HN 0.000 nan 8.360 nan 0.000 0.440