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 1y3a_1_F DATA FIRST_RESID 1 DATA SEQUENCE SRVTWYDFLM ED 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.607 174.600 0.012 0.000 1.055 1 S CA 0.000 58.208 58.200 0.013 0.000 1.107 1 S CB 0.000 63.209 63.200 0.016 0.000 0.593 2 R N -0.212 120.295 120.500 0.013 0.000 2.589 2 R HA 0.886 5.226 4.340 0.000 0.000 0.293 2 R C -1.478 174.835 176.300 0.022 0.000 0.963 2 R CA -0.745 55.362 56.100 0.012 0.000 0.905 2 R CB 1.878 32.183 30.300 0.009 0.000 1.144 2 R HN 0.498 nan 8.270 nan 0.000 0.459 3 V N 1.047 120.978 119.914 0.029 0.000 3.087 3 V HA 0.258 4.378 4.120 0.000 0.000 0.306 3 V C -0.007 176.118 176.094 0.053 0.000 1.187 3 V CA -0.794 61.534 62.300 0.048 0.000 0.999 3 V CB 2.745 34.619 31.823 0.085 0.000 1.049 3 V HN 0.990 nan 8.190 nan 0.000 0.431 4 T N -0.207 114.370 114.554 0.037 0.000 2.828 4 T HA 0.131 4.482 4.350 0.000 0.000 0.290 4 T C 1.330 176.085 174.700 0.092 0.000 1.019 4 T CA 0.029 62.128 62.100 -0.000 0.000 1.031 4 T CB 0.680 69.479 68.868 -0.115 0.000 1.001 4 T HN 0.947 nan 8.240 nan 0.000 0.531 5 W N 0.308 121.689 121.300 0.136 0.000 2.425 5 W HA -0.145 4.515 4.660 0.000 0.000 0.277 5 W C 1.606 178.256 176.519 0.218 0.000 1.231 5 W CA 0.461 57.910 57.345 0.174 0.000 1.248 5 W CB -1.006 28.531 29.460 0.130 0.000 1.117 5 W HN 0.757 nan 8.180 nan 0.000 0.568 6 Y N 2.971 122.993 120.300 -0.464 0.000 2.145 6 Y HA -0.220 4.330 4.550 -0.000 0.000 0.286 6 Y C 2.228 178.089 175.900 -0.065 0.000 1.145 6 Y CA 2.319 60.153 58.100 -0.444 0.000 1.148 6 Y CB -0.859 37.133 38.460 -0.781 0.000 0.981 6 Y HN -0.205 nan 8.280 nan 0.000 0.507 7 D N -0.313 119.991 120.400 -0.160 0.000 2.144 7 D HA -0.210 4.430 4.640 0.000 0.000 0.199 7 D C 2.045 178.300 176.300 -0.075 0.000 0.984 7 D CA 1.402 55.308 54.000 -0.158 0.000 0.834 7 D CB -0.678 40.120 40.800 -0.003 0.000 0.955 7 D HN 0.423 nan 8.370 nan 0.000 0.465 8 F N 1.606 121.522 119.950 -0.057 0.000 2.102 8 F HA -0.133 4.394 4.527 0.001 0.000 0.298 8 F C 2.145 177.933 175.800 -0.020 0.000 1.105 8 F CA 1.107 59.106 58.000 -0.003 0.000 1.239 8 F CB -0.407 38.637 39.000 0.073 0.000 0.991 8 F HN -0.129 nan 8.300 nan 0.000 0.474 9 L N -0.619 120.519 121.223 -0.141 0.000 2.141 9 L HA -0.219 4.121 4.340 0.000 0.000 0.209 9 L C 2.343 179.042 176.870 -0.286 0.000 1.094 9 L CA 0.770 55.475 54.840 -0.225 0.000 0.763 9 L CB -0.540 41.554 42.059 0.059 0.000 0.908 9 L HN 0.197 nan 8.230 nan 0.000 0.437 10 M N -0.609 118.779 119.600 -0.353 0.000 2.288 10 M HA -0.022 4.458 4.480 0.000 0.000 0.266 10 M C 1.096 177.258 176.300 -0.230 0.000 1.072 10 M CA 0.592 55.697 55.300 -0.326 0.000 1.132 10 M CB -0.878 31.425 32.600 -0.495 0.000 1.386 10 M HN 0.196 nan 8.290 nan 0.000 0.432 11 E N 2.754 122.816 120.200 -0.231 0.000 2.481 11 E HA -0.004 4.346 4.350 0.000 0.000 0.263 11 E C -0.896 175.604 176.600 -0.168 0.000 0.992 11 E CA 0.477 56.778 56.400 -0.166 0.000 0.938 11 E CB 0.512 30.128 29.700 -0.140 0.000 0.933 11 E HN 0.358 nan 8.360 nan 0.000 0.453 12 D N 0.000 120.334 120.400 -0.110 0.000 6.856 12 D HA 0.000 4.640 4.640 0.000 0.000 0.175 12 D CA 0.000 53.944 54.000 -0.093 0.000 0.868 12 D CB 0.000 40.747 40.800 -0.088 0.000 0.688 12 D HN 0.000 nan 8.370 nan 0.000 0.683