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_B 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 0.000 177.571 177.584 -0.021 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 2 S N 1.155 116.838 115.700 -0.027 0.000 2.573 2 S HA 0.418 4.888 4.470 0.000 0.000 0.277 2 S C -1.552 173.021 174.600 -0.045 0.000 1.346 2 S CA 0.015 58.194 58.200 -0.035 0.000 1.034 2 S CB 0.316 63.493 63.200 -0.039 0.000 0.879 2 S HN 0.451 nan 8.310 nan 0.000 0.528 3 P HA -0.019 nan 4.420 nan 0.000 0.218 3 P C 0.980 178.236 177.300 -0.074 0.000 1.149 3 P CA 1.054 64.124 63.100 -0.049 0.000 0.817 3 P CB -0.009 31.667 31.700 -0.040 0.000 0.785 4 E N -0.501 119.647 120.200 -0.087 0.000 2.051 4 E HA -0.148 4.202 4.350 0.000 0.000 0.192 4 E C 1.919 178.408 176.600 -0.185 0.000 0.991 4 E CA 0.823 57.143 56.400 -0.133 0.000 0.799 4 E CB -1.138 28.486 29.700 -0.126 0.000 0.748 4 E HN 0.122 nan 8.360 nan 0.000 0.449 5 L N 0.361 121.496 121.223 -0.147 0.000 2.027 5 L HA -0.033 4.307 4.340 0.000 0.000 0.206 5 L C 2.103 178.898 176.870 -0.126 0.000 1.074 5 L CA 1.949 56.695 54.840 -0.157 0.000 0.745 5 L CB -0.749 41.258 42.059 -0.088 0.000 0.898 5 L HN 0.123 nan 8.230 nan 0.000 0.433 6 A N -1.645 121.127 122.820 -0.079 0.000 1.908 6 A HA -0.239 4.081 4.320 0.000 0.000 0.218 6 A C 2.519 180.072 177.584 -0.053 0.000 1.181 6 A CA 2.008 54.015 52.037 -0.049 0.000 0.627 6 A CB -1.150 17.830 19.000 -0.034 0.000 0.818 6 A HN 0.497 nan 8.150 nan 0.000 0.445 7 S N -1.682 113.973 115.700 -0.075 0.000 2.481 7 S HA 0.234 4.705 4.470 0.000 0.000 0.231 7 S C 1.305 175.853 174.600 -0.088 0.000 0.996 7 S CA 1.502 59.661 58.200 -0.068 0.000 0.942 7 S CB -0.440 62.718 63.200 -0.071 0.000 0.768 7 S HN 1.914 nan 8.310 nan 0.000 0.520 8 G N 0.886 109.581 108.800 -0.175 0.000 2.165 8 G HA2 -0.195 3.765 3.960 0.000 0.000 0.226 8 G HA3 -0.195 3.765 3.960 0.000 0.000 0.226 8 G C 0.519 175.097 174.900 -0.537 0.000 1.035 8 G CA 0.427 45.372 45.100 -0.259 0.000 0.744 8 G HN 0.530 nan 8.290 nan 0.000 0.501 9 K N -1.181 118.882 120.400 -0.562 0.000 2.356 9 K HA 0.457 4.777 4.320 0.000 0.000 0.195 9 K C 0.767 176.843 176.600 -0.873 0.000 1.037 9 K CA 0.717 56.659 56.287 -0.575 0.000 1.014 9 K CB 1.130 33.465 32.500 -0.276 0.000 0.815 9 K HN 0.377 nan 8.250 nan 0.000 0.507 10 V N 0.299 119.635 119.914 -0.963 0.000 3.007 10 V HA 0.455 4.575 4.120 0.000 0.000 0.311 10 V C -1.796 173.799 176.094 -0.832 0.000 1.120 10 V CA -0.890 60.968 62.300 -0.737 0.000 0.980 10 V CB 1.886 33.536 31.823 -0.289 0.000 1.033 10 V HN 0.150 nan 8.190 nan 0.000 0.429 11 W N 4.570 125.873 121.300 0.005 0.000 2.936 11 W HA 0.569 5.229 4.660 0.000 0.000 0.338 11 W C -0.450 176.072 176.519 0.005 0.000 1.121 11 W CA -0.844 56.502 57.345 0.001 0.000 1.209 11 W CB 1.763 31.216 29.460 -0.010 0.000 1.420 11 W HN 0.460 nan 8.180 nan 0.000 0.516 12 I N 2.412 123.118 120.570 0.227 0.000 2.692 12 I HA 0.006 4.176 4.170 0.000 0.000 0.284 12 I C 1.286 177.463 176.117 0.100 0.000 1.159 12 I CA 0.712 62.100 61.300 0.146 0.000 1.423 12 I CB 0.593 38.660 38.000 0.113 0.000 1.380 12 I HN 0.453 nan 8.210 nan 0.000 0.580 13 R N 3.782 124.307 120.500 0.042 0.000 2.487 13 R HA 0.248 4.588 4.340 0.000 0.000 0.272 13 R C -0.937 175.060 176.300 -0.504 0.000 0.928 13 R CA -0.119 55.851 56.100 -0.218 0.000 1.077 13 R CB 0.606 30.732 30.300 -0.290 0.000 1.265 13 R HN 0.481 nan 8.270 nan 0.000 0.537 14 Y N 0.820 121.143 120.300 0.038 0.000 2.512 14 Y HA 0.433 4.983 4.550 0.000 0.000 0.348 14 Y C -1.805 174.109 175.900 0.024 0.000 0.990 14 Y CA -2.350 55.766 58.100 0.026 0.000 1.033 14 Y CB 1.059 39.533 38.460 0.023 0.000 1.259 14 Y HN -0.045 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 63.158 63.100 0.096 0.000 0.000 15 P CB 0.000 31.740 31.700 0.067 0.000 0.000