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 1a46_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 0.010 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 1.572 110.380 108.800 0.013 0.000 2.186 2 G HA2 -0.220 3.743 3.960 0.004 0.000 0.266 2 G HA3 -0.220 3.743 3.960 0.004 0.000 0.266 2 G C -0.288 174.624 174.900 0.021 0.000 0.982 2 G CA 0.850 45.958 45.100 0.013 0.000 0.670 2 G HN 1.393 nan 8.290 nan 0.000 0.533 3 L N 0.696 121.935 121.223 0.027 0.000 2.295 3 L HA 0.476 4.818 4.340 0.004 0.000 0.281 3 L C 0.883 177.787 176.870 0.056 0.000 1.018 3 L CA -0.902 53.962 54.840 0.039 0.000 0.841 3 L CB 1.209 43.287 42.059 0.031 0.000 1.218 3 L HN 0.079 nan 8.230 nan 0.000 0.424 4 R N 4.022 124.576 120.500 0.089 0.000 2.389 4 R HA 0.149 4.492 4.340 0.004 0.000 0.295 4 R C -1.441 174.925 176.300 0.111 0.000 1.075 4 R CA -1.548 54.630 56.100 0.129 0.000 1.005 4 R CB 0.624 31.067 30.300 0.237 0.000 0.987 4 R HN 0.320 nan 8.270 nan 0.000 0.452 5 P HA -0.167 nan 4.420 nan 0.000 0.217 5 P C 0.568 177.858 177.300 -0.017 0.000 1.148 5 P CA 1.105 64.222 63.100 0.027 0.000 0.828 5 P CB 0.269 31.980 31.700 0.019 0.000 0.783 6 L N -3.834 117.365 121.223 -0.040 0.000 2.640 6 L HA 0.272 4.615 4.340 0.004 0.000 0.230 6 L C 1.318 177.776 176.870 -0.688 0.000 1.123 6 L CA 0.651 55.298 54.840 -0.322 0.000 0.900 6 L CB -0.796 41.048 42.059 -0.359 0.000 1.146 6 L HN -0.133 nan 8.230 nan 0.000 0.484 7 F N -1.132 118.818 119.950 -0.000 0.000 2.009 7 F HA 0.147 4.674 4.527 -0.000 0.000 0.228 7 F C 2.095 177.895 175.800 -0.000 0.000 1.168 7 F CA -0.129 57.871 58.000 -0.000 0.000 1.286 7 F CB -0.136 38.864 39.000 -0.000 0.000 1.725 7 F HN -0.213 nan 8.300 nan 0.000 0.418 8 E N 1.034 121.351 120.200 0.196 0.000 2.085 8 E HA -0.136 4.217 4.350 0.004 0.000 0.194 8 E C 1.748 178.380 176.600 0.053 0.000 0.994 8 E CA 1.231 57.692 56.400 0.102 0.000 0.801 8 E CB -0.184 29.566 29.700 0.083 0.000 0.743 8 E HN 0.120 nan 8.360 nan 0.000 0.453 9 K N 0.402 120.826 120.400 0.041 0.000 2.362 9 K HA -0.065 4.258 4.320 0.004 0.000 0.200 9 K C 1.106 177.704 176.600 -0.003 0.000 1.046 9 K CA 0.852 57.148 56.287 0.015 0.000 0.952 9 K CB 0.096 32.602 32.500 0.010 0.000 0.753 9 K HN 0.103 nan 8.250 nan 0.000 0.466 10 K N -0.105 120.286 120.400 -0.015 0.000 2.374 10 K HA 0.081 4.404 4.320 0.004 0.000 0.202 10 K C 0.159 176.749 176.600 -0.016 0.000 1.040 10 K CA -0.024 56.243 56.287 -0.033 0.000 1.085 10 K CB 0.765 33.218 32.500 -0.077 0.000 0.873 10 K HN -0.102 nan 8.250 nan 0.000 0.539 11 S N 1.109 116.815 115.700 0.009 0.000 3.641 11 S HA -0.144 4.329 4.470 0.004 0.000 0.346 11 S C -0.213 174.405 174.600 0.030 0.000 1.074 11 S CA 0.275 58.489 58.200 0.023 0.000 1.026 11 S CB -1.321 61.888 63.200 0.013 0.000 0.908 11 S HN 0.254 nan 8.310 nan 0.000 0.479 12 L N 1.061 122.308 121.223 0.040 0.000 2.331 12 L HA 0.643 4.985 4.340 0.004 0.000 0.275 12 L C 0.823 177.816 176.870 0.205 0.000 1.022 12 L CA -0.909 53.968 54.840 0.063 0.000 0.812 12 L CB 1.371 43.401 42.059 -0.047 0.000 1.257 12 L HN 0.304 nan 8.230 nan 0.000 0.435 13 E N 0.852 121.174 120.200 0.204 0.000 2.518 13 E HA 0.382 4.734 4.350 0.004 0.000 0.248 13 E C -0.334 176.424 176.600 0.263 0.000 1.028 13 E CA -1.027 55.496 56.400 0.204 0.000 0.922 13 E CB 1.286 31.043 29.700 0.094 0.000 1.299 13 E HN 0.394 nan 8.360 nan 0.000 0.457 14 I N 0.000 120.568 120.570 -0.003 0.000 2.984 14 I HA 0.000 4.173 4.170 0.004 0.000 0.288 14 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 14 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494