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 1afe_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 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 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 1.210 110.018 108.800 0.014 0.000 2.175 2 G HA2 -0.215 3.747 3.960 0.004 0.000 0.265 2 G HA3 -0.215 3.747 3.960 0.004 0.000 0.265 2 G C -0.281 174.632 174.900 0.021 0.000 0.979 2 G CA 0.840 45.948 45.100 0.013 0.000 0.663 2 G HN 1.408 nan 8.290 nan 0.000 0.533 3 L N 0.955 122.195 121.223 0.028 0.000 2.277 3 L HA 0.479 4.822 4.340 0.004 0.000 0.284 3 L C 0.886 177.790 176.870 0.056 0.000 1.028 3 L CA -0.934 53.930 54.840 0.040 0.000 0.835 3 L CB 1.079 43.157 42.059 0.032 0.000 1.215 3 L HN 0.094 nan 8.230 nan 0.000 0.425 4 R N 3.662 124.216 120.500 0.091 0.000 2.438 4 R HA 0.159 4.501 4.340 0.004 0.000 0.287 4 R C -1.598 174.769 176.300 0.112 0.000 1.077 4 R CA -1.554 54.626 56.100 0.133 0.000 1.034 4 R CB 0.455 30.897 30.300 0.236 0.000 0.993 4 R HN 0.289 nan 8.270 nan 0.000 0.459 5 P HA -0.146 nan 4.420 nan 0.000 0.216 5 P C 0.710 177.990 177.300 -0.034 0.000 1.150 5 P CA 1.029 64.140 63.100 0.019 0.000 0.837 5 P CB 0.255 31.960 31.700 0.009 0.000 0.786 6 L N -3.579 117.600 121.223 -0.073 0.000 2.567 6 L HA 0.176 4.518 4.340 0.004 0.000 0.225 6 L C 1.374 177.851 176.870 -0.654 0.000 1.119 6 L CA 0.989 55.616 54.840 -0.354 0.000 0.871 6 L CB -1.058 40.727 42.059 -0.458 0.000 1.036 6 L HN -0.093 nan 8.230 nan 0.000 0.459 7 F N -1.075 118.875 119.950 -0.000 0.000 2.083 7 F HA 0.146 4.673 4.527 -0.000 0.000 0.225 7 F C 2.149 177.949 175.800 -0.000 0.000 1.146 7 F CA -0.230 57.770 58.000 -0.000 0.000 1.267 7 F CB -0.402 38.598 39.000 -0.000 0.000 1.684 7 F HN -0.238 nan 8.300 nan 0.000 0.436 8 E N 1.091 121.416 120.200 0.208 0.000 2.070 8 E HA -0.182 4.170 4.350 0.004 0.000 0.197 8 E C 1.820 178.456 176.600 0.061 0.000 1.004 8 E CA 1.483 57.946 56.400 0.107 0.000 0.805 8 E CB -0.219 29.529 29.700 0.081 0.000 0.744 8 E HN 0.115 nan 8.360 nan 0.000 0.451 9 K N 0.369 120.800 120.400 0.050 0.000 2.280 9 K HA -0.106 4.217 4.320 0.004 0.000 0.202 9 K C 1.191 177.794 176.600 0.004 0.000 1.047 9 K CA 1.053 57.353 56.287 0.022 0.000 0.942 9 K CB 0.017 32.525 32.500 0.014 0.000 0.739 9 K HN 0.126 nan 8.250 nan 0.000 0.457 10 K N -0.250 120.146 120.400 -0.006 0.000 2.387 10 K HA 0.106 4.428 4.320 0.004 0.000 0.203 10 K C 0.161 176.758 176.600 -0.006 0.000 1.030 10 K CA -0.033 56.240 56.287 -0.022 0.000 1.099 10 K CB 0.803 33.265 32.500 -0.063 0.000 0.863 10 K HN -0.129 nan 8.250 nan 0.000 0.529 11 S N 1.004 116.716 115.700 0.020 0.000 3.698 11 S HA -0.130 4.342 4.470 0.004 0.000 0.338 11 S C -0.251 174.376 174.600 0.045 0.000 1.089 11 S CA 0.241 58.461 58.200 0.033 0.000 0.991 11 S CB -1.273 61.939 63.200 0.020 0.000 0.909 11 S HN 0.268 nan 8.310 nan 0.000 0.485 12 L N 0.946 122.209 121.223 0.068 0.000 2.331 12 L HA 0.649 4.991 4.340 0.004 0.000 0.275 12 L C 0.806 177.828 176.870 0.253 0.000 1.022 12 L CA -0.857 54.046 54.840 0.104 0.000 0.812 12 L CB 1.409 43.470 42.059 0.003 0.000 1.257 12 L HN 0.272 nan 8.230 nan 0.000 0.435 13 E N 0.254 120.593 120.200 0.231 0.000 2.664 13 E HA 0.787 5.139 4.350 0.004 0.000 0.245 13 E C -0.253 176.485 176.600 0.230 0.000 1.016 13 E CA -0.420 56.095 56.400 0.192 0.000 0.963 13 E CB 1.717 31.469 29.700 0.086 0.000 1.360 13 E HN 0.759 nan 8.360 nan 0.000 0.472 14 G N 0.320 109.119 108.800 -0.002 0.000 2.373 14 G HA2 -0.143 3.819 3.960 0.004 0.000 0.634 14 G HA3 -0.143 3.819 3.960 0.004 0.000 0.634 14 G C -0.615 174.285 174.900 -0.000 0.000 1.267 14 G CA -0.302 44.797 45.100 -0.002 0.000 1.008 14 G HN 0.541 nan 8.290 nan 0.000 0.497 15 R N 0.000 120.500 120.500 0.001 0.000 2.786 15 R HA 0.000 4.342 4.340 0.004 0.000 0.208 15 R CA 0.000 56.101 56.100 0.002 0.000 0.921 15 R CB 0.000 30.302 30.300 0.003 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535