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 1e91_1_B DATA FIRST_RESID 1 DATA SEQUENCE NIQMLLEAAD YLE 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 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 1 N C 0.000 175.509 175.510 -0.002 0.000 1.280 1 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 1 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 2 I N 1.501 122.071 120.570 -0.000 0.000 2.361 2 I HA -0.258 3.913 4.170 0.003 0.000 0.251 2 I C 1.440 177.558 176.117 0.002 0.000 1.133 2 I CA 1.850 63.151 61.300 0.002 0.000 1.413 2 I CB -1.228 36.773 38.000 0.002 0.000 1.073 2 I HN 0.014 8.224 8.210 -0.001 0.000 0.424 3 Q N 0.161 119.961 119.800 -0.000 0.000 2.096 3 Q HA -0.304 4.037 4.340 0.002 0.000 0.204 3 Q C 2.525 178.523 176.000 -0.002 0.000 0.982 3 Q CA 3.300 59.102 55.803 -0.001 0.000 0.850 3 Q CB -0.642 28.094 28.738 -0.004 0.000 0.901 3 Q HN 0.463 8.712 8.270 -0.001 0.020 0.422 4 M N -0.800 118.797 119.600 -0.005 0.000 2.099 4 M HA -0.293 4.177 4.480 -0.016 0.000 0.262 4 M C 2.458 178.758 176.300 0.000 0.000 1.067 4 M CA 2.879 58.173 55.300 -0.009 0.000 1.124 4 M CB -0.482 32.110 32.600 -0.013 0.000 1.353 4 M HN -0.663 7.615 8.290 -0.005 0.009 0.410 5 L N -1.413 119.813 121.223 0.005 0.000 2.027 5 L HA -0.352 3.998 4.340 0.017 0.000 0.206 5 L C 2.214 179.096 176.870 0.019 0.000 1.074 5 L CA 2.575 57.423 54.840 0.013 0.000 0.745 5 L CB -0.668 41.398 42.059 0.011 0.000 0.898 5 L HN -0.800 7.431 8.230 0.003 0.000 0.433 6 L N -1.506 119.725 121.223 0.014 0.000 2.012 6 L HA -0.415 3.936 4.340 0.017 0.000 0.210 6 L C 2.019 178.903 176.870 0.024 0.000 1.073 6 L CA 3.358 58.208 54.840 0.017 0.000 0.748 6 L CB -0.355 41.711 42.059 0.011 0.000 0.891 6 L HN 0.323 8.558 8.230 0.010 0.000 0.431 7 E N -1.277 118.936 120.200 0.021 0.000 2.106 7 E HA -0.303 4.066 4.350 0.032 0.000 0.192 7 E C 2.029 178.663 176.600 0.056 0.000 0.984 7 E CA 2.252 58.669 56.400 0.029 0.000 0.806 7 E CB -0.389 29.318 29.700 0.011 0.000 0.750 7 E HN -0.253 8.115 8.360 0.014 0.000 0.458 8 A N -0.795 122.056 122.820 0.051 0.000 1.917 8 A HA -0.332 4.055 4.320 0.112 0.000 0.219 8 A C 1.869 179.530 177.584 0.127 0.000 1.182 8 A CA 3.017 55.110 52.037 0.094 0.000 0.633 8 A CB -1.068 17.970 19.000 0.063 0.000 0.819 8 A HN 0.042 8.024 8.150 0.031 0.186 0.448 9 A N -2.500 120.365 122.820 0.075 0.000 1.892 9 A HA -0.398 3.953 4.320 0.051 0.000 0.218 9 A C 1.469 179.088 177.584 0.058 0.000 1.188 9 A CA 3.368 55.439 52.037 0.056 0.000 0.631 9 A CB -0.971 18.049 19.000 0.034 0.000 0.822 9 A HN -0.240 7.935 8.150 0.056 0.009 0.447 10 D N -1.495 118.946 120.400 0.068 0.000 2.144 10 D HA -0.244 4.417 4.640 0.037 0.000 0.199 10 D C 1.613 177.967 176.300 0.091 0.000 0.984 10 D CA 2.578 56.616 54.000 0.063 0.000 0.834 10 D CB -0.195 40.641 40.800 0.061 0.000 0.955 10 D HN -0.621 7.790 8.370 0.067 0.000 0.465 11 Y N -0.124 120.176 120.300 -0.000 0.000 2.070 11 Y HA -0.367 4.183 4.550 -0.000 0.000 0.280 11 Y C 1.310 177.210 175.900 -0.000 0.000 1.148 11 Y CA 3.164 61.264 58.100 -0.000 0.000 1.125 11 Y CB 0.407 38.867 38.460 -0.000 0.000 0.975 11 Y HN -0.636 7.686 8.280 0.230 0.096 0.492 12 L N -2.182 118.969 121.223 -0.120 0.000 2.017 12 L HA -0.321 3.776 4.340 -0.405 0.000 0.208 12 L C 1.351 178.131 176.870 -0.150 0.000 1.073 12 L CA 1.589 56.304 54.840 -0.207 0.000 0.745 12 L CB 0.207 42.233 42.059 -0.054 0.000 0.894 12 L HN -0.411 7.877 8.230 0.096 0.000 0.432 13 E N 0.000 120.157 120.200 -0.071 0.000 0.000 13 E HA 0.000 4.320 4.350 -0.051 0.000 0.000 13 E CA 0.000 56.370 56.400 -0.050 0.000 0.000 13 E CB 0.000 29.689 29.700 -0.018 0.000 0.000 13 E HN 0.000 8.340 8.360 -0.033 0.000 0.000