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 6r1r_1_D DATA FIRST_RESID 358 DATA SEQUENCE VGQIDSEVDT DDLSNFQL 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 358 V HA 0.000 nan 4.120 nan 0.000 0.244 358 V C 0.000 176.092 176.094 -0.004 0.000 1.182 358 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 358 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 359 G N 3.723 112.521 108.800 -0.004 0.000 2.195 359 G HA2 0.307 4.267 3.960 0.000 0.000 0.264 359 G HA3 0.307 4.267 3.960 0.000 0.000 0.264 359 G C -0.184 174.713 174.900 -0.005 0.000 1.148 359 G CA 0.478 45.575 45.100 -0.005 0.000 1.023 359 G HN 0.258 nan 8.290 nan 0.000 0.429 360 Q N 1.924 121.721 119.800 -0.004 0.000 2.398 360 Q HA 0.279 4.619 4.340 0.000 0.000 0.251 360 Q C 0.528 176.525 176.000 -0.005 0.000 0.999 360 Q CA -0.416 55.385 55.803 -0.004 0.000 0.874 360 Q CB 1.702 30.438 28.738 -0.004 0.000 1.215 360 Q HN 0.699 nan 8.270 nan 0.000 0.470 361 I N -0.981 119.586 120.570 -0.006 0.000 2.750 361 I HA 0.561 4.731 4.170 0.000 0.000 0.308 361 I C -0.479 175.634 176.117 -0.006 0.000 1.016 361 I CA -1.084 60.212 61.300 -0.007 0.000 1.098 361 I CB 2.147 40.142 38.000 -0.008 0.000 1.279 361 I HN 0.336 nan 8.210 nan 0.000 0.454 362 D N 2.383 122.780 120.400 -0.006 0.000 2.412 362 D HA 0.297 4.937 4.640 0.000 0.000 0.224 362 D C 0.077 176.373 176.300 -0.007 0.000 1.093 362 D CA -0.335 53.662 54.000 -0.006 0.000 0.850 362 D CB 1.128 41.925 40.800 -0.005 0.000 1.046 362 D HN 0.477 nan 8.370 nan 0.000 0.507 363 S N 2.525 118.220 115.700 -0.007 0.000 2.786 363 S HA -0.019 4.451 4.470 0.000 0.000 0.223 363 S C 0.430 175.025 174.600 -0.008 0.000 0.956 363 S CA -0.183 58.012 58.200 -0.008 0.000 0.961 363 S CB -0.325 62.871 63.200 -0.008 0.000 0.784 363 S HN 0.536 nan 8.310 nan 0.000 0.519 364 E N 2.147 122.343 120.200 -0.007 0.000 2.217 364 E HA 0.257 4.607 4.350 0.000 0.000 0.279 364 E C -0.844 175.751 176.600 -0.008 0.000 1.068 364 E CA -0.102 56.294 56.400 -0.006 0.000 0.882 364 E CB 0.523 30.220 29.700 -0.005 0.000 1.039 364 E HN -0.002 nan 8.360 nan 0.000 0.418 365 V N 4.059 123.968 119.914 -0.008 0.000 2.495 365 V HA 0.332 4.452 4.120 0.000 0.000 0.298 365 V C -0.379 175.711 176.094 -0.007 0.000 1.031 365 V CA -1.008 61.285 62.300 -0.010 0.000 0.871 365 V CB 1.853 33.668 31.823 -0.013 0.000 0.988 365 V HN 0.588 nan 8.190 nan 0.000 0.432 366 D N 2.593 122.990 120.400 -0.006 0.000 2.441 366 D HA 0.315 4.955 4.640 0.000 0.000 0.231 366 D C 0.975 177.275 176.300 0.000 0.000 1.073 366 D CA -0.180 53.819 54.000 -0.001 0.000 0.850 366 D CB 2.014 42.815 40.800 0.002 0.000 1.062 366 D HN 0.551 nan 8.370 nan 0.000 0.524 367 T N 2.169 116.724 114.554 0.002 0.000 2.904 367 T HA -0.103 4.247 4.350 0.000 0.000 0.267 367 T C 1.168 175.876 174.700 0.013 0.000 1.059 367 T CA 0.674 62.777 62.100 0.004 0.000 1.137 367 T CB 0.118 68.989 68.868 0.004 0.000 0.879 367 T HN 0.438 nan 8.240 nan 0.000 0.467 368 D N 1.249 121.657 120.400 0.013 0.000 2.116 368 D HA -0.140 4.500 4.640 0.000 0.000 0.193 368 D C 1.862 178.177 176.300 0.026 0.000 0.998 368 D CA 1.373 55.383 54.000 0.018 0.000 0.836 368 D CB -0.342 40.467 40.800 0.014 0.000 0.951 368 D HN 0.403 nan 8.370 nan 0.000 0.449 369 D N 0.161 120.576 120.400 0.024 0.000 2.087 369 D HA -0.111 4.529 4.640 0.000 0.000 0.192 369 D C 2.404 178.736 176.300 0.054 0.000 0.993 369 D CA 0.864 54.884 54.000 0.034 0.000 0.828 369 D CB -0.067 40.748 40.800 0.025 0.000 0.968 369 D HN 0.059 nan 8.370 nan 0.000 0.448 370 L N 0.159 121.406 121.223 0.038 0.000 1.956 370 L HA -0.261 4.079 4.340 0.000 0.000 0.216 370 L C 2.507 179.434 176.870 0.095 0.000 1.073 370 L CA 1.460 56.330 54.840 0.050 0.000 0.762 370 L CB -1.084 40.974 42.059 -0.002 0.000 0.889 370 L HN 0.071 nan 8.230 nan 0.000 0.433 371 S N 0.528 116.266 115.700 0.064 0.000 2.545 371 S HA -0.331 4.139 4.470 0.000 0.000 0.311 371 S C 1.469 176.120 174.600 0.085 0.000 1.239 371 S CA 2.351 60.589 58.200 0.063 0.000 1.200 371 S CB -0.996 62.228 63.200 0.041 0.000 1.217 371 S HN 0.542 nan 8.310 nan 0.000 0.441 372 N N 0.354 119.105 118.700 0.085 0.000 2.550 372 N HA 0.051 4.791 4.740 0.000 0.000 0.186 372 N C 0.360 175.916 175.510 0.076 0.000 1.110 372 N CA 0.184 53.273 53.050 0.065 0.000 0.912 372 N CB -0.189 38.325 38.487 0.044 0.000 0.968 372 N HN 0.386 nan 8.380 nan 0.000 0.448 373 F N 2.308 122.258 119.950 -0.000 0.000 2.553 373 F HA -0.004 4.523 4.527 -0.000 0.000 0.356 373 F C 0.523 176.323 175.800 -0.000 0.000 1.142 373 F CA 0.210 58.210 58.000 -0.000 0.000 1.322 373 F CB 0.609 39.609 39.000 -0.000 0.000 1.126 373 F HN -0.129 nan 8.300 nan 0.000 0.599 374 Q N 6.292 125.804 119.800 -0.480 0.000 2.339 374 Q HA 0.369 4.709 4.340 0.000 0.000 0.268 374 Q C -0.701 175.212 176.000 -0.144 0.000 1.027 374 Q CA -0.657 55.012 55.803 -0.223 0.000 0.759 374 Q CB 1.975 30.564 28.738 -0.250 0.000 1.244 374 Q HN 0.624 nan 8.270 nan 0.000 0.464 375 L N 0.000 121.290 121.223 0.112 0.000 0.000 375 L HA 0.000 4.340 4.340 0.000 0.000 0.000 375 L CA 0.000 54.947 54.840 0.179 0.000 0.000 375 L CB 0.000 42.151 42.059 0.153 0.000 0.000 375 L HN 0.000 nan 8.230 nan 0.000 0.000