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 1hah_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.024 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.862 110.671 108.800 0.014 0.000 2.155 2 G HA2 -0.195 3.767 3.960 0.004 0.000 0.257 2 G HA3 -0.195 3.767 3.960 0.004 0.000 0.257 2 G C -0.324 174.590 174.900 0.022 0.000 0.983 2 G CA 0.716 45.825 45.100 0.015 0.000 0.676 2 G HN 1.420 nan 8.290 nan 0.000 0.528 3 L N 0.673 121.913 121.223 0.028 0.000 2.295 3 L HA 0.479 4.822 4.340 0.004 0.000 0.281 3 L C 0.847 177.748 176.870 0.053 0.000 1.018 3 L CA -0.903 53.960 54.840 0.039 0.000 0.841 3 L CB 1.264 43.341 42.059 0.030 0.000 1.218 3 L HN 0.064 nan 8.230 nan 0.000 0.424 4 R N 3.939 124.488 120.500 0.082 0.000 2.347 4 R HA 0.138 4.480 4.340 0.004 0.000 0.304 4 R C -1.468 174.891 176.300 0.098 0.000 1.072 4 R CA -1.538 54.633 56.100 0.117 0.000 0.980 4 R CB 0.780 31.209 30.300 0.214 0.000 0.986 4 R HN 0.314 nan 8.270 nan 0.000 0.448 5 P HA -0.155 nan 4.420 nan 0.000 0.218 5 P C 0.594 177.878 177.300 -0.027 0.000 1.148 5 P CA 1.028 64.138 63.100 0.015 0.000 0.822 5 P CB 0.277 31.983 31.700 0.010 0.000 0.784 6 L N -3.610 117.590 121.223 -0.038 0.000 2.607 6 L HA 0.235 4.577 4.340 0.004 0.000 0.228 6 L C 1.387 177.914 176.870 -0.572 0.000 1.123 6 L CA 0.804 55.462 54.840 -0.304 0.000 0.890 6 L CB -1.057 40.784 42.059 -0.363 0.000 1.103 6 L HN -0.103 nan 8.230 nan 0.000 0.468 7 F N -1.236 118.714 119.950 -0.000 0.000 2.182 7 F HA 0.121 4.648 4.527 -0.000 0.000 0.254 7 F C 2.145 177.945 175.800 -0.000 0.000 0.972 7 F CA -0.009 57.991 58.000 -0.000 0.000 1.182 7 F CB 0.086 39.086 39.000 -0.000 0.000 1.382 7 F HN -0.159 nan 8.300 nan 0.000 0.718 8 E N 0.771 121.088 120.200 0.195 0.000 2.072 8 E HA -0.118 4.235 4.350 0.004 0.000 0.191 8 E C 1.830 178.463 176.600 0.056 0.000 0.985 8 E CA 1.024 57.485 56.400 0.102 0.000 0.801 8 E CB -0.067 29.682 29.700 0.081 0.000 0.750 8 E HN -0.020 nan 8.360 nan 0.000 0.452 9 K N 0.443 120.868 120.400 0.042 0.000 2.283 9 K HA -0.057 4.266 4.320 0.004 0.000 0.202 9 K C 1.123 177.721 176.600 -0.002 0.000 1.048 9 K CA 1.016 57.312 56.287 0.015 0.000 0.948 9 K CB 0.086 32.590 32.500 0.006 0.000 0.742 9 K HN 0.094 nan 8.250 nan 0.000 0.458 10 K N -0.428 119.965 120.400 -0.013 0.000 2.374 10 K HA 0.110 4.432 4.320 0.004 0.000 0.202 10 K C 0.104 176.698 176.600 -0.011 0.000 1.040 10 K CA 0.040 56.310 56.287 -0.029 0.000 1.085 10 K CB 0.787 33.242 32.500 -0.075 0.000 0.873 10 K HN -0.088 nan 8.250 nan 0.000 0.539 11 S N 1.074 116.783 115.700 0.015 0.000 3.749 11 S HA -0.133 4.339 4.470 0.004 0.000 0.348 11 S C -0.331 174.293 174.600 0.040 0.000 1.045 11 S CA 0.208 58.426 58.200 0.030 0.000 1.051 11 S CB -1.343 61.868 63.200 0.018 0.000 0.898 11 S HN 0.266 nan 8.310 nan 0.000 0.472 12 L N 1.022 122.283 121.223 0.063 0.000 2.342 12 L HA 0.654 4.997 4.340 0.004 0.000 0.271 12 L C 0.787 177.819 176.870 0.270 0.000 1.008 12 L CA -0.905 53.995 54.840 0.101 0.000 0.818 12 L CB 1.606 43.652 42.059 -0.020 0.000 1.296 12 L HN 0.331 nan 8.230 nan 0.000 0.427 13 E N 0.264 120.611 120.200 0.245 0.000 2.803 13 E HA 0.759 5.112 4.350 0.004 0.000 0.250 13 E C -0.277 176.456 176.600 0.222 0.000 1.102 13 E CA -0.322 56.196 56.400 0.196 0.000 1.017 13 E CB 1.763 31.517 29.700 0.089 0.000 1.346 13 E HN 0.761 nan 8.360 nan 0.000 0.532 14 G N 0.389 109.188 108.800 -0.001 0.000 2.434 14 G HA2 -0.155 3.807 3.960 0.004 0.000 0.671 14 G HA3 -0.155 3.807 3.960 0.004 0.000 0.671 14 G C -0.446 174.454 174.900 0.001 0.000 1.280 14 G CA -0.305 44.795 45.100 -0.001 0.000 0.975 14 G HN 0.512 nan 8.290 nan 0.000 0.510 15 R N 0.000 120.501 120.500 0.002 0.000 2.786 15 R HA 0.000 4.343 4.340 0.004 0.000 0.208 15 R CA 0.000 56.102 56.100 0.003 0.000 0.921 15 R CB 0.000 30.302 30.300 0.004 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535