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 1riw_1_D DATA FIRST_RESID 355 DATA SEQUENCE DFEEIPEEYL 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 0.000 176.272 176.300 -0.046 0.000 2.045 355 D CA 0.000 54.010 54.000 0.016 0.000 0.868 355 D CB 0.000 40.762 40.800 -0.064 0.000 0.688 356 F N 2.424 122.373 119.950 -0.002 0.000 2.410 356 F HA 0.299 4.825 4.527 -0.002 0.000 0.348 356 F C 1.279 177.078 175.800 -0.001 0.000 1.106 356 F CA -0.599 57.398 58.000 -0.004 0.000 1.163 356 F CB 1.205 40.201 39.000 -0.006 0.000 1.129 356 F HN -0.117 nan 8.300 nan 0.000 0.516 357 E N 2.561 122.840 120.200 0.132 0.000 2.384 357 E HA -0.020 4.328 4.350 -0.004 0.000 0.266 357 E C -0.290 176.376 176.600 0.109 0.000 1.012 357 E CA -0.617 55.836 56.400 0.088 0.000 0.901 357 E CB 0.629 30.357 29.700 0.047 0.000 0.967 357 E HN 0.558 nan 8.360 nan 0.000 0.435 358 E N 3.717 123.965 120.200 0.081 0.000 2.442 358 E HA 0.054 4.401 4.350 -0.004 0.000 0.262 358 E C -0.361 176.282 176.600 0.073 0.000 1.004 358 E CA 0.098 56.541 56.400 0.072 0.000 0.928 358 E CB 0.346 30.080 29.700 0.056 0.000 0.937 358 E HN 0.453 nan 8.360 nan 0.000 0.446 359 I N 1.147 121.763 120.570 0.076 0.000 2.577 359 I HA 0.583 4.751 4.170 -0.004 0.000 0.305 359 I C -2.003 174.204 176.117 0.151 0.000 0.986 359 I CA -2.733 58.624 61.300 0.095 0.000 1.189 359 I CB 1.180 39.213 38.000 0.055 0.000 1.355 359 I HN 0.364 nan 8.210 nan 0.000 0.476 360 P HA 0.017 nan 4.420 nan 0.000 0.266 360 P C 0.740 178.130 177.300 0.150 0.000 1.180 360 P CA 0.685 63.900 63.100 0.192 0.000 0.765 360 P CB 0.515 32.371 31.700 0.260 0.000 0.806 361 E N 2.570 122.798 120.200 0.046 0.000 2.204 361 E HA -0.230 4.117 4.350 -0.004 0.000 0.194 361 E C 1.603 178.176 176.600 -0.044 0.000 0.989 361 E CA 1.667 58.075 56.400 0.015 0.000 0.824 361 E CB -1.131 nan 29.700 nan 0.000 0.756 361 E HN 0.826 nan 8.360 nan 0.000 0.477 362 E N -0.893 119.211 120.200 -0.160 0.000 2.219 362 E HA -0.211 4.137 4.350 -0.004 0.000 0.198 362 E C 0.917 177.306 176.600 -0.353 0.000 0.998 362 E CA 1.247 57.461 56.400 -0.310 0.000 0.818 362 E CB -0.645 28.764 29.700 -0.485 0.000 0.741 362 E HN 0.769 nan 8.360 nan 0.000 0.477 363 Y N 1.168 121.468 120.300 -0.000 0.000 2.547 363 Y HA 0.240 4.789 4.550 -0.002 0.000 0.325 363 Y C -0.001 175.895 175.900 -0.006 0.000 1.165 363 Y CA -0.705 57.393 58.100 -0.002 0.000 1.300 363 Y CB -0.206 38.253 38.460 -0.002 0.000 1.126 363 Y HN -0.100 nan 8.280 nan 0.000 0.513 364 L N 0.000 121.264 121.223 0.068 0.000 2.949 364 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 364 L CA 0.000 54.867 54.840 0.045 0.000 0.813 364 L CB 0.000 42.084 42.059 0.042 0.000 0.961 364 L HN 0.000 nan 8.230 nan 0.000 0.502