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 1mhc_1_F DATA FIRST_RESID 2 DATA SEQUENCE YFINILTL 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 176.008 175.900 0.180 0.000 1.272 2 Y CA 0.000 58.154 58.100 0.091 0.000 1.940 2 Y CB 0.000 38.501 38.460 0.069 0.000 1.050 3 F N 4.818 124.352 119.950 -0.694 0.000 2.565 3 F HA 0.764 5.293 4.527 0.003 0.000 0.313 3 F C -1.107 174.336 175.800 -0.594 0.000 1.091 3 F CA -2.219 55.434 58.000 -0.578 0.000 0.915 3 F CB 1.790 40.643 39.000 -0.245 0.000 1.208 3 F HN 0.604 nan 8.300 nan 0.000 0.453 4 I N 1.410 121.630 120.570 -0.584 0.000 2.607 4 I HA 0.528 4.697 4.170 -0.002 0.000 0.305 4 I C -0.725 174.918 176.117 -0.790 0.000 0.995 4 I CA -0.684 60.297 61.300 -0.531 0.000 1.148 4 I CB 1.183 39.024 38.000 -0.265 0.000 1.323 4 I HN 0.460 nan 8.210 nan 0.000 0.461 5 N N 4.486 122.898 118.700 -0.481 0.000 2.439 5 N HA 0.418 5.157 4.740 -0.002 0.000 0.243 5 N C -0.657 174.675 175.510 -0.296 0.000 1.088 5 N CA -0.156 52.633 53.050 -0.436 0.000 0.940 5 N CB 0.167 38.487 38.487 -0.278 0.000 1.180 5 N HN 0.555 nan 8.380 nan 0.000 0.505 6 I N 3.870 124.246 120.570 -0.324 0.000 2.618 6 I HA -0.105 4.063 4.170 -0.002 0.000 0.284 6 I C 1.211 177.270 176.117 -0.097 0.000 1.146 6 I CA 0.255 61.460 61.300 -0.157 0.000 1.425 6 I CB 0.271 38.220 38.000 -0.085 0.000 1.383 6 I HN 0.676 nan 8.210 nan 0.000 0.562 7 L N 3.271 124.456 121.223 -0.064 0.000 2.824 7 L HA -0.431 3.908 4.340 -0.002 0.000 0.395 7 L C 1.089 177.929 176.870 -0.050 0.000 1.064 7 L CA 1.742 56.556 54.840 -0.044 0.000 3.242 7 L CB -1.464 40.576 42.059 -0.031 0.000 0.821 7 L HN 0.954 nan 8.230 nan 0.000 0.792 8 T N -5.409 109.105 114.554 -0.067 0.000 3.669 8 T HA 0.218 4.567 4.350 -0.002 0.000 0.170 8 T C -0.471 174.182 174.700 -0.079 0.000 0.559 8 T CA 0.146 62.208 62.100 -0.064 0.000 0.900 8 T CB 0.697 69.539 68.868 -0.042 0.000 0.716 8 T HN 0.118 nan 8.240 nan 0.000 0.283 9 L N 0.000 121.184 121.223 -0.064 0.000 2.949 9 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 9 L CA 0.000 54.802 54.840 -0.064 0.000 0.813 9 L CB 0.000 42.035 42.059 -0.041 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502