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_G DATA FIRST_RESID 622 DATA SEQUENCE KQYDREFLLD FQ 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 622 K HA 0.000 nan 4.320 nan 0.000 0.191 622 K C 0.000 176.401 176.600 -0.331 0.000 0.988 622 K CA 0.000 56.134 56.287 -0.256 0.000 0.838 622 K CB 0.000 32.422 32.500 -0.129 0.000 1.064 623 Q N 1.822 121.297 119.800 -0.541 0.000 2.397 623 Q HA 0.544 4.884 4.340 0.000 0.000 0.275 623 Q C -1.412 174.150 176.000 -0.730 0.000 1.090 623 Q CA -1.023 54.519 55.803 -0.434 0.000 0.809 623 Q CB 2.495 31.093 28.738 -0.233 0.000 1.362 623 Q HN 0.428 nan 8.270 nan 0.000 0.431 624 Y N 0.169 120.404 120.300 -0.108 0.000 2.442 624 Y HA 0.195 4.745 4.550 0.000 0.000 0.344 624 Y C -0.180 175.713 175.900 -0.012 0.000 0.976 624 Y CA -1.115 56.901 58.100 -0.140 0.000 1.040 624 Y CB 1.566 39.993 38.460 -0.055 0.000 1.228 624 Y HN 0.600 nan 8.280 nan 0.000 0.451 625 D N 2.697 123.191 120.400 0.157 0.000 2.357 625 D HA 0.048 4.688 4.640 0.000 0.000 0.242 625 D C 1.168 177.605 176.300 0.229 0.000 1.153 625 D CA -0.147 53.950 54.000 0.162 0.000 0.918 625 D CB 1.183 42.066 40.800 0.137 0.000 1.181 625 D HN 0.790 nan 8.370 nan 0.000 0.435 626 R N 1.535 122.128 120.500 0.155 0.000 2.094 626 R HA -0.263 4.077 4.340 0.000 0.000 0.239 626 R C 2.304 178.695 176.300 0.151 0.000 1.137 626 R CA 2.764 58.945 56.100 0.135 0.000 0.943 626 R CB -0.637 29.716 30.300 0.088 0.000 0.850 626 R HN 0.698 nan 8.270 nan 0.000 0.433 627 E N 0.479 120.767 120.200 0.146 0.000 2.077 627 E HA -0.241 4.109 4.350 0.000 0.000 0.193 627 E C 1.651 178.353 176.600 0.170 0.000 0.989 627 E CA 1.456 57.932 56.400 0.126 0.000 0.800 627 E CB -1.038 28.725 29.700 0.106 0.000 0.746 627 E HN 0.564 nan 8.360 nan 0.000 0.452 628 F N 0.892 120.913 119.950 0.119 0.000 2.065 628 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 628 F C 2.347 178.296 175.800 0.248 0.000 1.112 628 F CA 2.109 60.222 58.000 0.189 0.000 1.212 628 F CB -0.208 38.938 39.000 0.243 0.000 0.975 628 F HN 0.166 nan 8.300 nan 0.000 0.476 629 L N -0.139 121.328 121.223 0.407 0.000 2.042 629 L HA -0.260 4.080 4.340 0.000 0.000 0.210 629 L C 2.473 179.425 176.870 0.136 0.000 1.076 629 L CA 1.236 56.222 54.840 0.242 0.000 0.749 629 L CB -0.817 41.355 42.059 0.188 0.000 0.893 629 L HN 0.265 nan 8.230 nan 0.000 0.432 630 L N -0.653 120.629 121.223 0.097 0.000 2.201 630 L HA -0.195 4.145 4.340 0.000 0.000 0.212 630 L C 2.151 179.015 176.870 -0.011 0.000 1.105 630 L CA 0.771 55.637 54.840 0.043 0.000 0.775 630 L CB -0.597 41.483 42.059 0.035 0.000 0.913 630 L HN 0.293 nan 8.230 nan 0.000 0.440 631 D N 0.053 120.411 120.400 -0.069 0.000 2.178 631 D HA -0.178 4.462 4.640 0.000 0.000 0.201 631 D C 2.024 178.134 176.300 -0.316 0.000 0.980 631 D CA 1.478 55.342 54.000 -0.227 0.000 0.842 631 D CB -0.075 40.495 40.800 -0.383 0.000 0.948 631 D HN 0.273 nan 8.370 nan 0.000 0.472 632 F N 0.993 120.813 119.950 -0.216 0.000 2.456 632 F HA 0.011 4.539 4.527 0.000 0.000 0.298 632 F C 1.650 177.383 175.800 -0.111 0.000 1.104 632 F CA 0.070 57.961 58.000 -0.182 0.000 1.435 632 F CB -0.286 38.584 39.000 -0.216 0.000 1.078 632 F HN -0.127 nan 8.300 nan 0.000 0.546 633 Q N 0.000 119.840 119.800 0.067 0.000 2.315 633 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 633 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 633 Q CB 0.000 28.745 28.738 0.013 0.000 1.108 633 Q HN 0.000 nan 8.270 nan 0.000 0.481