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 2v8x_1_F DATA FIRST_RESID 51 DATA SEQUENCE RIIYDRKFLM ECRN 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 51 R HA 0.000 nan 4.340 nan 0.000 0.208 51 R C 0.000 176.230 176.300 -0.116 0.000 0.893 51 R CA 0.000 56.057 56.100 -0.071 0.000 0.921 51 R CB 0.000 30.262 30.300 -0.064 0.000 0.687 52 I N 3.986 124.477 120.570 -0.132 0.000 2.297 52 I HA 0.357 4.526 4.170 -0.000 0.000 0.291 52 I C -0.237 175.678 176.117 -0.337 0.000 1.033 52 I CA -0.260 60.893 61.300 -0.245 0.000 1.253 52 I CB 0.704 38.602 38.000 -0.169 0.000 1.396 52 I HN 0.329 nan 8.210 nan 0.000 0.476 53 I N 6.690 126.978 120.570 -0.469 0.000 2.433 53 I HA 0.393 4.563 4.170 -0.000 0.000 0.292 53 I C -0.954 174.826 176.117 -0.562 0.000 1.001 53 I CA -0.576 60.507 61.300 -0.363 0.000 1.119 53 I CB 1.519 39.395 38.000 -0.208 0.000 1.289 53 I HN 0.364 nan 8.210 nan 0.000 0.438 54 Y N 3.173 123.449 120.300 -0.041 0.000 2.425 54 Y HA 0.373 4.923 4.550 -0.000 0.000 0.344 54 Y C -0.211 175.701 175.900 0.020 0.000 0.969 54 Y CA -1.080 57.002 58.100 -0.030 0.000 1.052 54 Y CB 1.520 40.027 38.460 0.079 0.000 1.215 54 Y HN 0.449 nan 8.280 nan 0.000 0.451 55 D N 1.253 121.775 120.400 0.203 0.000 2.344 55 D HA 0.160 4.799 4.640 -0.000 0.000 0.244 55 D C 1.158 177.574 176.300 0.194 0.000 1.134 55 D CA -0.237 53.858 54.000 0.159 0.000 0.930 55 D CB 0.961 41.843 40.800 0.136 0.000 1.175 55 D HN 0.530 nan 8.370 nan 0.000 0.437 56 R N 1.030 121.605 120.500 0.125 0.000 2.096 56 R HA -0.222 4.118 4.340 -0.000 0.000 0.240 56 R C 1.577 177.934 176.300 0.095 0.000 1.139 56 R CA 1.563 57.720 56.100 0.095 0.000 0.952 56 R CB 0.045 30.382 30.300 0.062 0.000 0.854 56 R HN 0.144 nan 8.270 nan 0.000 0.436 57 K N 0.095 120.558 120.400 0.104 0.000 2.026 57 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 57 K C 1.809 178.469 176.600 0.100 0.000 1.048 57 K CA 1.594 57.933 56.287 0.085 0.000 0.929 57 K CB -0.729 31.823 32.500 0.086 0.000 0.713 57 K HN 0.149 nan 8.250 nan 0.000 0.439 58 F N 0.677 120.645 119.950 0.031 0.000 2.126 58 F HA -0.158 4.368 4.527 -0.000 0.000 0.299 58 F C 1.650 177.432 175.800 -0.029 0.000 1.096 58 F CA 1.486 59.502 58.000 0.026 0.000 1.255 58 F CB -0.098 38.958 39.000 0.094 0.000 0.997 58 F HN -0.018 nan 8.300 nan 0.000 0.479 59 L N -0.830 120.466 121.223 0.122 0.000 2.027 59 L HA -0.265 4.074 4.340 -0.000 0.000 0.206 59 L C 2.520 179.336 176.870 -0.089 0.000 1.074 59 L CA 0.847 55.678 54.840 -0.013 0.000 0.745 59 L CB -0.641 41.452 42.059 0.056 0.000 0.898 59 L HN 0.171 nan 8.230 nan 0.000 0.433 60 M N -0.203 119.369 119.600 -0.047 0.000 2.073 60 M HA -0.248 4.232 4.480 -0.000 0.000 0.258 60 M C 2.131 178.366 176.300 -0.109 0.000 1.070 60 M CA 1.777 57.041 55.300 -0.059 0.000 1.103 60 M CB -1.207 31.377 32.600 -0.027 0.000 1.321 60 M HN 0.230 nan 8.290 nan 0.000 0.405 61 E N -0.768 119.340 120.200 -0.153 0.000 2.153 61 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 61 E C 2.080 178.524 176.600 -0.260 0.000 0.988 61 E CA 1.217 57.498 56.400 -0.197 0.000 0.811 61 E CB -0.236 29.334 29.700 -0.215 0.000 0.746 61 E HN 0.482 nan 8.360 nan 0.000 0.466 62 C N 0.535 119.623 119.300 -0.353 0.000 2.419 62 C HA -0.047 4.413 4.460 -0.000 0.000 0.283 62 C C 2.469 177.349 174.990 -0.182 0.000 1.373 62 C CA 0.258 59.088 59.018 -0.314 0.000 1.781 62 C CB -0.943 26.586 27.740 -0.353 0.000 1.886 62 C HN 0.376 nan 8.230 nan 0.000 0.520 63 R N 1.399 121.813 120.500 -0.143 0.000 2.096 63 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 63 R C 0.805 177.055 176.300 -0.082 0.000 1.127 63 R CA 1.081 57.124 56.100 -0.095 0.000 0.968 63 R CB -0.097 30.159 30.300 -0.073 0.000 0.861 63 R HN 0.591 nan 8.270 nan 0.000 0.440 64 N N 0.000 118.646 118.700 -0.090 0.000 1.763 64 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 64 N CA 0.000 53.007 53.050 -0.072 0.000 0.885 64 N CB 0.000 38.446 38.487 -0.069 0.000 1.341 64 N HN 0.000 nan 8.380 nan 0.000 0.667