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 2fym_1_E DATA FIRST_RESID 1 DATA SEQUENCE ASPELASGKV WIRYP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.572 177.584 -0.020 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 2 S N 1.133 116.817 115.700 -0.027 0.000 2.579 2 S HA 0.447 4.917 4.470 -0.000 0.000 0.275 2 S C -1.591 172.983 174.600 -0.044 0.000 1.345 2 S CA -0.123 58.057 58.200 -0.034 0.000 1.031 2 S CB 0.372 63.549 63.200 -0.038 0.000 0.892 2 S HN 0.434 nan 8.310 nan 0.000 0.529 3 P HA -0.084 nan 4.420 nan 0.000 0.216 3 P C 1.030 178.285 177.300 -0.074 0.000 1.150 3 P CA 1.269 64.340 63.100 -0.049 0.000 0.837 3 P CB -0.012 31.663 31.700 -0.041 0.000 0.786 4 E N -0.770 119.377 120.200 -0.087 0.000 2.072 4 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 4 E C 1.931 178.420 176.600 -0.185 0.000 0.985 4 E CA 0.749 57.069 56.400 -0.134 0.000 0.801 4 E CB -1.152 28.472 29.700 -0.127 0.000 0.750 4 E HN 0.123 nan 8.360 nan 0.000 0.452 5 L N 0.312 121.449 121.223 -0.143 0.000 2.044 5 L HA -0.022 4.318 4.340 -0.000 0.000 0.205 5 L C 2.090 178.886 176.870 -0.122 0.000 1.075 5 L CA 1.892 56.641 54.840 -0.151 0.000 0.747 5 L CB -0.674 41.336 42.059 -0.081 0.000 0.903 5 L HN 0.125 nan 8.230 nan 0.000 0.435 6 A N -1.723 121.050 122.820 -0.078 0.000 1.902 6 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 6 A C 2.508 180.060 177.584 -0.054 0.000 1.181 6 A CA 1.885 53.893 52.037 -0.049 0.000 0.623 6 A CB -1.066 17.914 19.000 -0.033 0.000 0.818 6 A HN 0.487 nan 8.150 nan 0.000 0.443 7 S N -1.566 114.088 115.700 -0.077 0.000 2.453 7 S HA 0.237 4.707 4.470 -0.000 0.000 0.231 7 S C 1.289 175.835 174.600 -0.091 0.000 1.005 7 S CA 1.482 59.639 58.200 -0.070 0.000 0.949 7 S CB -0.438 62.716 63.200 -0.075 0.000 0.774 7 S HN 1.904 nan 8.310 nan 0.000 0.510 8 G N 0.933 109.624 108.800 -0.181 0.000 2.203 8 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.231 8 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.231 8 G C 0.476 175.034 174.900 -0.571 0.000 1.058 8 G CA 0.413 45.345 45.100 -0.280 0.000 0.781 8 G HN 0.532 nan 8.290 nan 0.000 0.496 9 K N -1.251 118.792 120.400 -0.596 0.000 2.352 9 K HA 0.463 4.783 4.320 -0.000 0.000 0.194 9 K C 0.762 176.838 176.600 -0.874 0.000 1.038 9 K CA 0.666 56.592 56.287 -0.601 0.000 1.023 9 K CB 1.253 33.581 32.500 -0.286 0.000 0.840 9 K HN 0.389 nan 8.250 nan 0.000 0.519 10 V N 0.390 119.748 119.914 -0.927 0.000 2.962 10 V HA 0.457 4.577 4.120 -0.000 0.000 0.313 10 V C -1.788 173.857 176.094 -0.749 0.000 1.099 10 V CA -0.880 61.013 62.300 -0.679 0.000 0.971 10 V CB 1.849 33.512 31.823 -0.267 0.000 1.028 10 V HN 0.151 nan 8.190 nan 0.000 0.430 11 W N 4.634 125.938 121.300 0.006 0.000 2.844 11 W HA 0.574 5.234 4.660 0.000 0.000 0.340 11 W C -0.495 176.028 176.519 0.007 0.000 1.093 11 W CA -0.830 56.516 57.345 0.002 0.000 1.212 11 W CB 1.864 31.319 29.460 -0.009 0.000 1.422 11 W HN 0.446 nan 8.180 nan 0.000 0.515 12 I N 2.369 123.078 120.570 0.231 0.000 2.588 12 I HA 0.084 4.254 4.170 -0.000 0.000 0.283 12 I C 1.424 177.603 176.117 0.103 0.000 1.119 12 I CA 0.482 61.871 61.300 0.149 0.000 1.419 12 I CB 0.816 38.885 38.000 0.115 0.000 1.394 12 I HN 0.426 nan 8.210 nan 0.000 0.562 13 R N 3.860 124.390 120.500 0.050 0.000 2.419 13 R HA 0.217 4.557 4.340 -0.000 0.000 0.235 13 R C -0.845 175.185 176.300 -0.450 0.000 0.899 13 R CA -0.039 55.945 56.100 -0.194 0.000 1.048 13 R CB 0.620 30.759 30.300 -0.269 0.000 1.182 13 R HN 0.457 nan 8.270 nan 0.000 0.544 14 Y N 1.219 121.541 120.300 0.037 0.000 2.499 14 Y HA 0.389 4.939 4.550 -0.000 0.000 0.347 14 Y C -1.629 174.285 175.900 0.024 0.000 0.987 14 Y CA -2.486 55.630 58.100 0.026 0.000 1.044 14 Y CB 0.792 39.266 38.460 0.022 0.000 1.245 14 Y HN -0.020 nan 8.280 nan 0.000 0.461 15 P HA 0.000 nan 4.420 nan 0.000 0.000 15 P CA 0.000 63.156 63.100 0.094 0.000 0.000 15 P CB 0.000 31.740 31.700 0.067 0.000 0.000