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 1im9_1_G DATA FIRST_RESID 1 DATA SEQUENCE QYDDAVYKL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.063 176.000 0.106 0.000 1.003 1 Q CA 0.000 55.849 55.803 0.076 0.000 1.022 1 Q CB 0.000 28.763 28.738 0.042 0.000 1.108 2 Y N 1.656 121.964 120.300 0.012 0.000 2.788 2 Y HA -0.053 4.497 4.550 0.000 0.000 0.341 2 Y C 0.388 176.299 175.900 0.019 0.000 1.258 2 Y CA 0.997 59.108 58.100 0.018 0.000 1.503 2 Y CB 0.588 39.057 38.460 0.016 0.000 1.325 2 Y HN 0.476 nan 8.280 nan 0.000 0.614 3 D N 4.561 124.685 120.400 -0.460 0.000 2.347 3 D HA 0.015 4.655 4.640 0.001 0.000 0.235 3 D C -0.756 175.417 176.300 -0.212 0.000 1.149 3 D CA -0.383 53.451 54.000 -0.278 0.000 0.850 3 D CB 0.295 40.932 40.800 -0.271 0.000 1.061 3 D HN 0.521 nan 8.370 nan 0.000 0.487 4 D N 3.637 124.035 120.400 -0.004 0.000 2.482 4 D HA 0.052 4.693 4.640 0.001 0.000 0.244 4 D C 0.301 176.617 176.300 0.026 0.000 1.242 4 D CA -0.006 54.034 54.000 0.066 0.000 1.097 4 D CB 0.336 41.176 40.800 0.068 0.000 1.109 4 D HN 0.503 nan 8.370 nan 0.000 0.510 5 A N 2.407 125.240 122.820 0.022 0.000 2.035 5 A HA 0.104 4.425 4.320 0.001 0.000 0.208 5 A C 1.166 178.773 177.584 0.038 0.000 1.206 5 A CA 0.060 52.119 52.037 0.036 0.000 0.773 5 A CB 0.292 19.331 19.000 0.064 0.000 0.878 5 A HN 0.432 nan 8.150 nan 0.000 0.469 6 V N 1.357 121.271 119.914 0.000 0.000 5.889 6 V HA -0.246 3.874 4.120 0.001 0.000 0.209 6 V C -0.010 176.041 176.094 -0.073 0.000 0.681 6 V CA 0.934 63.177 62.300 -0.094 0.000 0.547 6 V CB -2.705 29.090 31.823 -0.046 0.000 0.309 6 V HN 0.769 nan 8.190 nan 0.000 0.471 7 Y N 0.587 120.904 120.300 0.029 0.000 2.411 7 Y HA 0.662 5.212 4.550 0.001 0.000 0.333 7 Y C 0.447 176.357 175.900 0.018 0.000 1.186 7 Y CA -1.346 56.763 58.100 0.016 0.000 1.381 7 Y CB 0.600 39.066 38.460 0.011 0.000 1.273 7 Y HN 0.443 nan 8.280 nan 0.000 0.546 8 K N 5.820 126.337 120.400 0.195 0.000 2.604 8 K HA 0.405 4.726 4.320 0.001 0.000 0.247 8 K C -0.838 175.840 176.600 0.130 0.000 0.956 8 K CA -0.503 55.857 56.287 0.123 0.000 0.896 8 K CB 1.562 34.093 32.500 0.052 0.000 1.131 8 K HN 0.669 nan 8.250 nan 0.000 0.440 9 L N 0.000 121.310 121.223 0.145 0.000 2.949 9 L HA 0.000 4.340 4.340 0.001 0.000 0.249 9 L CA 0.000 54.895 54.840 0.092 0.000 0.813 9 L CB 0.000 42.112 42.059 0.088 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502