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 1lhf_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEY 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 59.024 59.018 0.011 0.000 1.963 1 C CB 0.000 27.744 27.740 0.006 0.000 2.134 2 G N 0.665 109.473 108.800 0.014 0.000 2.200 2 G HA2 -0.219 3.745 3.960 0.005 0.000 0.267 2 G HA3 -0.219 3.745 3.960 0.005 0.000 0.267 2 G C -0.270 174.644 174.900 0.024 0.000 0.993 2 G CA 0.882 45.990 45.100 0.014 0.000 0.701 2 G HN 1.367 nan 8.290 nan 0.000 0.524 3 L N 0.688 121.929 121.223 0.031 0.000 2.337 3 L HA 0.397 4.740 4.340 0.005 0.000 0.269 3 L C 0.857 177.765 176.870 0.062 0.000 1.018 3 L CA -0.925 53.943 54.840 0.045 0.000 0.876 3 L CB 1.080 43.161 42.059 0.036 0.000 1.236 3 L HN 0.080 nan 8.230 nan 0.000 0.436 4 R N 3.206 123.761 120.500 0.092 0.000 2.484 4 R HA 0.030 4.373 4.340 0.005 0.000 0.293 4 R C -1.486 174.894 176.300 0.135 0.000 1.023 4 R CA -1.371 54.814 56.100 0.142 0.000 1.037 4 R CB 0.497 30.947 30.300 0.251 0.000 0.951 4 R HN 0.293 nan 8.270 nan 0.000 0.418 5 P HA -0.204 nan 4.420 nan 0.000 0.214 5 P C 0.750 178.058 177.300 0.014 0.000 1.169 5 P CA 1.464 64.592 63.100 0.046 0.000 0.908 5 P CB 0.136 31.855 31.700 0.032 0.000 0.791 6 L N -3.822 117.397 121.223 -0.007 0.000 2.610 6 L HA 0.029 4.372 4.340 0.005 0.000 0.232 6 L C 1.279 177.852 176.870 -0.494 0.000 1.149 6 L CA 0.590 55.297 54.840 -0.222 0.000 0.872 6 L CB -0.406 41.494 42.059 -0.265 0.000 0.992 6 L HN -0.030 nan 8.230 nan 0.000 0.447 7 F N -1.136 118.817 119.950 0.005 0.000 1.997 7 F HA 0.129 4.656 4.527 0.001 0.000 0.217 7 F C 2.109 177.913 175.800 0.007 0.000 1.228 7 F CA -0.355 57.649 58.000 0.006 0.000 1.297 7 F CB -0.291 38.713 39.000 0.007 0.000 1.821 7 F HN -0.319 nan 8.300 nan 0.000 0.270 8 E N 1.180 121.521 120.200 0.235 0.000 2.114 8 E HA -0.185 4.168 4.350 0.005 0.000 0.199 8 E C 1.844 178.490 176.600 0.076 0.000 1.008 8 E CA 1.504 57.978 56.400 0.124 0.000 0.810 8 E CB -0.249 29.507 29.700 0.094 0.000 0.739 8 E HN 0.134 nan 8.360 nan 0.000 0.456 9 K N 0.507 120.946 120.400 0.065 0.000 2.097 9 K HA -0.098 4.225 4.320 0.005 0.000 0.206 9 K C 1.722 178.331 176.600 0.014 0.000 1.049 9 K CA 1.144 57.451 56.287 0.033 0.000 0.933 9 K CB -0.141 32.374 32.500 0.025 0.000 0.717 9 K HN 0.144 nan 8.250 nan 0.000 0.442 10 K N 0.510 120.911 120.400 0.002 0.000 2.444 10 K HA 0.048 4.371 4.320 0.005 0.000 0.193 10 K C 0.584 177.180 176.600 -0.006 0.000 1.024 10 K CA 0.182 56.455 56.287 -0.023 0.000 1.077 10 K CB 0.283 32.737 32.500 -0.076 0.000 0.833 10 K HN 0.034 nan 8.250 nan 0.000 0.517 11 S N 0.598 116.311 115.700 0.022 0.000 3.476 11 S HA -0.150 4.323 4.470 0.005 0.000 0.309 11 S C -0.045 174.580 174.600 0.041 0.000 1.222 11 S CA 0.200 58.420 58.200 0.034 0.000 0.922 11 S CB -1.501 61.712 63.200 0.022 0.000 1.023 11 S HN 0.265 nan 8.310 nan 0.000 0.591 12 L N 1.529 122.779 121.223 0.045 0.000 2.305 12 L HA 0.508 4.851 4.340 0.005 0.000 0.281 12 L C 0.908 177.898 176.870 0.199 0.000 1.085 12 L CA -0.351 54.527 54.840 0.064 0.000 0.813 12 L CB 0.987 43.014 42.059 -0.053 0.000 1.157 12 L HN 0.346 nan 8.230 nan 0.000 0.436 13 E N 1.756 122.063 120.200 0.179 0.000 2.504 13 E HA 0.601 4.954 4.350 0.005 0.000 0.253 13 E C -1.554 175.193 176.600 0.245 0.000 1.151 13 E CA -0.551 55.956 56.400 0.179 0.000 0.972 13 E CB 1.310 31.064 29.700 0.090 0.000 1.247 13 E HN 0.305 nan 8.360 nan 0.000 0.519 14 Y N 0.000 120.297 120.300 -0.005 0.000 2.660 14 Y HA 0.000 4.553 4.550 0.005 0.000 0.201 14 Y CA 0.000 58.097 58.100 -0.004 0.000 1.940 14 Y CB 0.000 38.457 38.460 -0.004 0.000 1.050 14 Y HN 0.000 nan 8.280 nan 0.000 0.758