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 3jwr_1_C DATA FIRST_RESID 71 DATA SEQUENCE EAFNHLELHE LAQYGII 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 71 E HA 0.000 nan 4.350 nan 0.000 0.291 71 E C 0.000 176.772 176.600 0.286 0.000 1.382 71 E CA 0.000 56.547 56.400 0.245 0.000 0.976 71 E CB 0.000 29.872 29.700 0.286 0.000 0.812 72 A N 1.596 124.447 122.820 0.052 0.000 2.258 72 A HA 0.829 5.148 4.320 -0.000 0.000 0.316 72 A C -0.756 176.768 177.584 -0.100 0.000 1.279 72 A CA -0.230 51.846 52.037 0.066 0.000 0.876 72 A CB 0.069 19.069 19.000 -0.000 0.000 1.170 72 A HN 0.267 nan 8.150 nan 0.000 0.520 73 F N 0.822 120.792 119.950 0.033 0.000 2.631 73 F HA 0.384 4.911 4.527 0.000 0.000 0.328 73 F C 0.846 176.674 175.800 0.047 0.000 1.067 73 F CA -0.924 57.096 58.000 0.033 0.000 0.969 73 F CB 1.444 40.461 39.000 0.027 0.000 1.332 73 F HN 0.677 nan 8.300 nan 0.000 0.490 74 N N 0.692 119.528 118.700 0.226 0.000 2.356 74 N HA -0.132 4.607 4.740 -0.000 0.000 0.252 74 N C 1.066 176.658 175.510 0.137 0.000 1.241 74 N CA 0.033 53.173 53.050 0.150 0.000 0.861 74 N CB 0.468 39.004 38.487 0.081 0.000 1.075 74 N HN 0.874 nan 8.380 nan 0.000 0.461 75 H N 2.905 122.022 119.070 0.079 0.000 2.489 75 H HA -0.050 4.506 4.556 -0.001 0.000 0.293 75 H C 1.548 176.909 175.328 0.056 0.000 1.066 75 H CA 1.067 57.154 56.048 0.065 0.000 1.305 75 H CB 0.057 29.847 29.762 0.046 0.000 1.386 75 H HN 0.549 nan 8.280 nan 0.000 0.551 76 L N 0.409 121.333 121.223 -0.498 0.000 2.072 76 L HA -0.062 4.278 4.340 -0.000 0.000 0.205 76 L C 2.486 179.298 176.870 -0.098 0.000 1.079 76 L CA 1.327 55.970 54.840 -0.328 0.000 0.752 76 L CB -0.362 41.507 42.059 -0.317 0.000 0.906 76 L HN 0.364 nan 8.230 nan 0.000 0.436 77 E N 0.380 120.553 120.200 -0.045 0.000 2.118 77 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 77 E C 2.371 178.968 176.600 -0.007 0.000 0.992 77 E CA 0.928 57.328 56.400 0.000 0.000 0.804 77 E CB -0.129 29.597 29.700 0.043 0.000 0.741 77 E HN 0.409 nan 8.360 nan 0.000 0.458 78 L N 0.393 121.624 121.223 0.013 0.000 2.064 78 L HA -0.316 4.024 4.340 -0.000 0.000 0.216 78 L C 2.561 179.427 176.870 -0.005 0.000 1.077 78 L CA 1.812 56.655 54.840 0.006 0.000 0.766 78 L CB -0.594 41.503 42.059 0.063 0.000 0.890 78 L HN 0.314 nan 8.230 nan 0.000 0.435 79 H N -0.186 118.848 119.070 -0.059 0.000 2.299 79 H HA -0.199 4.356 4.556 -0.000 0.000 0.302 79 H C 2.225 177.473 175.328 -0.134 0.000 1.078 79 H CA 2.089 58.088 56.048 -0.083 0.000 1.323 79 H CB 0.089 29.810 29.762 -0.069 0.000 1.381 79 H HN 0.232 nan 8.280 nan 0.000 0.498 80 E N -0.068 120.063 120.200 -0.114 0.000 2.058 80 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 80 E C 2.351 178.825 176.600 -0.210 0.000 0.997 80 E CA 1.366 57.651 56.400 -0.193 0.000 0.801 80 E CB -0.159 29.547 29.700 0.009 0.000 0.746 80 E HN 0.464 nan 8.360 nan 0.000 0.450 81 L N -0.110 121.033 121.223 -0.134 0.000 2.013 81 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 81 L C 2.508 179.278 176.870 -0.166 0.000 1.073 81 L CA 1.338 56.092 54.840 -0.144 0.000 0.753 81 L CB -0.450 41.449 42.059 -0.268 0.000 0.890 81 L HN 0.237 nan 8.230 nan 0.000 0.432 82 A N -0.074 122.609 122.820 -0.227 0.000 1.930 82 A HA -0.194 4.125 4.320 -0.000 0.000 0.215 82 A C 2.219 179.636 177.584 -0.278 0.000 1.176 82 A CA 1.170 53.078 52.037 -0.214 0.000 0.632 82 A CB -0.453 18.437 19.000 -0.184 0.000 0.819 82 A HN 0.620 nan 8.150 nan 0.000 0.445 83 Q N -1.749 117.761 119.800 -0.483 0.000 2.297 83 Q HA -0.064 4.276 4.340 -0.000 0.000 0.204 83 Q C -0.239 175.461 176.000 -0.500 0.000 0.962 83 Q CA 0.548 56.022 55.803 -0.548 0.000 0.879 83 Q CB -0.404 27.886 28.738 -0.747 0.000 0.947 83 Q HN 0.579 nan 8.270 nan 0.000 0.462 84 Y N -0.077 120.144 120.300 -0.132 0.000 2.432 84 Y HA 0.485 5.035 4.550 -0.001 0.000 0.322 84 Y C 1.544 177.389 175.900 -0.092 0.000 1.246 84 Y CA -0.874 57.169 58.100 -0.095 0.000 1.268 84 Y CB 0.686 39.094 38.460 -0.086 0.000 1.276 84 Y HN -0.006 nan 8.280 nan 0.000 0.499 85 G N 1.103 109.962 108.800 0.098 0.000 2.916 85 G HA2 0.020 3.980 3.960 -0.000 0.000 0.205 85 G HA3 0.020 3.980 3.960 -0.000 0.000 0.205 85 G C 0.407 175.307 174.900 0.000 0.000 1.163 85 G CA 0.090 45.204 45.100 0.024 0.000 0.821 85 G HN 0.440 nan 8.290 nan 0.000 0.515 86 I N 0.610 121.176 120.570 -0.007 0.000 3.021 86 I HA 0.380 4.549 4.170 -0.000 0.000 0.303 86 I C 1.138 177.205 176.117 -0.084 0.000 1.044 86 I CA -0.821 60.451 61.300 -0.047 0.000 1.266 86 I CB 0.744 38.699 38.000 -0.076 0.000 1.447 86 I HN 0.363 nan 8.210 nan 0.000 0.593 87 I N 0.000 120.518 120.570 -0.086 0.000 0.000 87 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 87 I CA 0.000 61.261 61.300 -0.064 0.000 0.000 87 I CB 0.000 37.902 38.000 -0.163 0.000 0.000 87 I HN 0.000 nan 8.210 nan 0.000 0.000