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 1ejh_1_H DATA FIRST_RESID 624 DATA SEQUENCE YDREFLLDFQ F 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 624 Y HA 0.000 nan 4.550 nan 0.000 0.201 624 Y C 0.000 175.894 175.900 -0.011 0.000 1.272 624 Y CA 0.000 58.064 58.100 -0.060 0.000 1.940 624 Y CB 0.000 38.486 38.460 0.043 0.000 1.050 625 D N 2.540 123.002 120.400 0.102 0.000 2.345 625 D HA 0.150 4.789 4.640 -0.000 0.000 0.247 625 D C 1.210 177.635 176.300 0.209 0.000 1.108 625 D CA -0.037 54.035 54.000 0.122 0.000 0.894 625 D CB 1.256 42.102 40.800 0.076 0.000 1.203 625 D HN 0.800 nan 8.370 nan 0.000 0.430 626 R N 2.497 123.076 120.500 0.131 0.000 2.136 626 R HA -0.302 4.038 4.340 -0.000 0.000 0.242 626 R C 2.074 178.454 176.300 0.134 0.000 1.131 626 R CA 2.850 59.016 56.100 0.110 0.000 0.937 626 R CB -0.413 29.929 30.300 0.070 0.000 0.863 626 R HN 0.631 nan 8.270 nan 0.000 0.435 627 E N 0.191 120.476 120.200 0.142 0.000 2.150 627 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 627 E C 1.636 178.363 176.600 0.211 0.000 0.985 627 E CA 1.273 57.758 56.400 0.141 0.000 0.814 627 E CB -0.873 28.899 29.700 0.121 0.000 0.752 627 E HN 0.539 nan 8.360 nan 0.000 0.466 628 F N 0.970 120.994 119.950 0.123 0.000 2.046 628 F HA -0.103 4.424 4.527 -0.000 0.000 0.297 628 F C 2.296 178.266 175.800 0.284 0.000 1.123 628 F CA 1.967 60.091 58.000 0.206 0.000 1.199 628 F CB -0.343 38.772 39.000 0.191 0.000 0.972 628 F HN 0.167 nan 8.300 nan 0.000 0.474 629 L N -0.215 121.184 121.223 0.294 0.000 2.012 629 L HA -0.281 4.059 4.340 -0.000 0.000 0.210 629 L C 2.510 179.427 176.870 0.077 0.000 1.073 629 L CA 1.405 56.291 54.840 0.077 0.000 0.748 629 L CB -0.965 41.120 42.059 0.044 0.000 0.891 629 L HN 0.213 nan 8.230 nan 0.000 0.431 630 L N -0.571 120.695 121.223 0.072 0.000 2.261 630 L HA -0.210 4.130 4.340 -0.000 0.000 0.216 630 L C 1.243 178.118 176.870 0.009 0.000 1.114 630 L CA 0.830 55.681 54.840 0.017 0.000 0.777 630 L CB -0.394 41.678 42.059 0.022 0.000 0.910 630 L HN 0.288 nan 8.230 nan 0.000 0.440 631 D N -1.161 119.272 120.400 0.054 0.000 2.413 631 D HA 0.038 4.678 4.640 -0.000 0.000 0.237 631 D C 0.876 177.083 176.300 -0.157 0.000 1.171 631 D CA 0.443 54.415 54.000 -0.045 0.000 0.839 631 D CB 0.398 41.143 40.800 -0.093 0.000 0.950 631 D HN 0.256 nan 8.370 nan 0.000 0.499 632 F N -0.204 119.630 119.950 -0.192 0.000 2.699 632 F HA 0.066 4.593 4.527 0.000 0.000 0.295 632 F C 2.286 177.969 175.800 -0.195 0.000 1.052 632 F CA -0.214 57.678 58.000 -0.179 0.000 1.239 632 F CB 0.105 38.990 39.000 -0.191 0.000 1.018 632 F HN -0.138 nan 8.300 nan 0.000 0.627 633 Q N 0.670 120.395 119.800 -0.127 0.000 2.250 633 Q HA -0.225 4.114 4.340 -0.000 0.000 0.215 633 Q C -0.116 175.555 176.000 -0.548 0.000 1.002 633 Q CA 1.862 57.391 55.803 -0.457 0.000 0.910 633 Q CB -0.079 28.177 28.738 -0.803 0.000 0.939 633 Q HN 0.386 nan 8.270 nan 0.000 0.416 634 F N 0.000 119.951 119.950 0.002 0.000 0.000 634 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 634 F CA 0.000 57.989 58.000 -0.018 0.000 0.000 634 F CB 0.000 38.988 39.000 -0.021 0.000 0.000 634 F HN 0.000 nan 8.300 nan 0.000 0.000