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_H 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 0.000 174.610 174.600 0.016 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 0.015 0.000 0.593 2 R N 0.914 121.422 120.500 0.012 0.000 2.924 2 R HA 0.481 4.821 4.340 -0.000 0.000 0.272 2 R C -0.226 176.088 176.300 0.023 0.000 1.012 2 R CA -0.053 56.055 56.100 0.013 0.000 1.171 2 R CB 0.285 30.591 30.300 0.010 0.000 1.086 2 R HN 0.389 nan 8.270 nan 0.000 0.489 3 V N -0.577 119.354 119.914 0.029 0.000 3.204 3 V HA 0.165 4.285 4.120 -0.000 0.000 0.298 3 V C -0.188 175.938 176.094 0.054 0.000 1.328 3 V CA -0.977 61.351 62.300 0.047 0.000 1.035 3 V CB 2.351 34.223 31.823 0.081 0.000 1.095 3 V HN 1.013 nan 8.190 nan 0.000 0.442 4 T N -0.526 114.057 114.554 0.048 0.000 2.904 4 T HA 0.194 4.544 4.350 -0.000 0.000 0.290 4 T C 1.285 176.052 174.700 0.112 0.000 1.018 4 T CA -0.101 62.010 62.100 0.018 0.000 1.075 4 T CB 0.912 69.729 68.868 -0.084 0.000 0.986 4 T HN 0.991 nan 8.240 nan 0.000 0.523 5 W N 1.462 122.840 121.300 0.131 0.000 2.421 5 W HA -0.176 4.484 4.660 -0.000 0.000 0.270 5 W C 1.366 178.037 176.519 0.253 0.000 1.233 5 W CA 0.455 57.908 57.345 0.180 0.000 1.226 5 W CB -0.894 28.644 29.460 0.131 0.000 1.121 5 W HN 0.797 nan 8.180 nan 0.000 0.579 6 Y N 2.875 122.970 120.300 -0.341 0.000 2.184 6 Y HA -0.174 4.376 4.550 -0.000 0.000 0.290 6 Y C 2.227 178.112 175.900 -0.026 0.000 1.129 6 Y CA 2.249 60.147 58.100 -0.336 0.000 1.144 6 Y CB -0.821 37.234 38.460 -0.674 0.000 0.995 6 Y HN -0.220 nan 8.280 nan 0.000 0.513 7 D N -0.170 120.184 120.400 -0.077 0.000 2.178 7 D HA -0.208 4.431 4.640 -0.000 0.000 0.201 7 D C 2.023 178.299 176.300 -0.040 0.000 0.980 7 D CA 1.291 55.227 54.000 -0.107 0.000 0.842 7 D CB -0.676 40.135 40.800 0.018 0.000 0.948 7 D HN 0.418 nan 8.370 nan 0.000 0.472 8 F N 1.698 121.625 119.950 -0.039 0.000 2.095 8 F HA -0.150 4.377 4.527 0.000 0.000 0.298 8 F C 2.041 177.832 175.800 -0.015 0.000 1.104 8 F CA 1.216 59.221 58.000 0.009 0.000 1.232 8 F CB -0.488 38.565 39.000 0.088 0.000 0.987 8 F HN -0.128 nan 8.300 nan 0.000 0.475 9 L N -0.549 120.541 121.223 -0.221 0.000 2.376 9 L HA -0.142 4.198 4.340 -0.000 0.000 0.219 9 L C 1.681 178.361 176.870 -0.316 0.000 1.133 9 L CA 0.508 55.150 54.840 -0.330 0.000 0.816 9 L CB -0.495 41.540 42.059 -0.040 0.000 0.933 9 L HN 0.204 nan 8.230 nan 0.000 0.449 10 M N -0.468 118.929 119.600 -0.338 0.000 2.505 10 M HA 0.085 4.565 4.480 -0.000 0.000 0.230 10 M C 0.299 176.480 176.300 -0.198 0.000 1.153 10 M CA 0.193 55.312 55.300 -0.301 0.000 0.997 10 M CB -0.204 32.144 32.600 -0.420 0.000 1.606 10 M HN 0.022 nan 8.290 nan 0.000 0.481 11 E N 1.208 121.286 120.200 -0.204 0.000 2.257 11 E HA 0.058 4.408 4.350 -0.000 0.000 0.278 11 E C -0.475 176.051 176.600 -0.122 0.000 1.049 11 E CA -0.079 56.238 56.400 -0.138 0.000 0.876 11 E CB 0.719 30.340 29.700 -0.131 0.000 1.035 11 E HN 0.278 nan 8.360 nan 0.000 0.419 12 D N 0.000 120.351 120.400 -0.082 0.000 6.856 12 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 12 D CA 0.000 53.961 54.000 -0.065 0.000 0.868 12 D CB 0.000 40.771 40.800 -0.048 0.000 0.688 12 D HN 0.000 nan 8.370 nan 0.000 0.683