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 3ds3_1_C DATA FIRST_RESID 1 DATA SEQUENCE ITFEDLLDYY GP 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.147 176.117 0.049 0.000 1.063 1 I CA 0.000 61.316 61.300 0.026 0.000 1.566 1 I CB 0.000 38.008 38.000 0.014 0.000 1.214 2 T N 3.328 117.916 114.554 0.056 0.000 2.788 2 T HA 0.257 4.608 4.350 0.001 0.000 0.280 2 T C 0.827 175.612 174.700 0.142 0.000 0.984 2 T CA -0.215 61.940 62.100 0.091 0.000 0.972 2 T CB 0.970 69.881 68.868 0.072 0.000 1.039 2 T HN 0.479 nan 8.240 nan 0.000 0.530 3 F N 0.588 120.551 119.950 0.022 0.000 2.367 3 F HA 0.200 4.727 4.527 0.000 0.000 0.298 3 F C 2.166 177.992 175.800 0.044 0.000 1.094 3 F CA 0.822 58.839 58.000 0.029 0.000 1.409 3 F CB -0.529 38.483 39.000 0.020 0.000 1.064 3 F HN 0.747 nan 8.300 nan 0.000 0.528 4 E N -0.012 120.124 120.200 -0.106 0.000 2.274 4 E HA -0.157 4.193 4.350 0.001 0.000 0.194 4 E C 1.576 178.104 176.600 -0.121 0.000 0.996 4 E CA 1.071 57.358 56.400 -0.187 0.000 0.840 4 E CB -0.110 29.554 29.700 -0.059 0.000 0.772 4 E HN 0.376 nan 8.360 nan 0.000 0.491 5 D N 0.479 120.851 120.400 -0.047 0.000 2.144 5 D HA -0.120 4.521 4.640 0.001 0.000 0.200 5 D C 1.831 178.145 176.300 0.023 0.000 0.978 5 D CA 0.741 54.740 54.000 -0.002 0.000 0.833 5 D CB -0.070 40.739 40.800 0.015 0.000 0.961 5 D HN 0.185 nan 8.370 nan 0.000 0.470 6 L N 0.102 121.325 121.223 0.000 0.000 2.141 6 L HA -0.069 4.272 4.340 0.001 0.000 0.209 6 L C 2.267 179.201 176.870 0.106 0.000 1.094 6 L CA 0.564 55.471 54.840 0.111 0.000 0.763 6 L CB -0.131 41.990 42.059 0.103 0.000 0.908 6 L HN 0.051 nan 8.230 nan 0.000 0.437 7 L N -1.095 120.044 121.223 -0.139 0.000 2.270 7 L HA -0.101 4.239 4.340 0.001 0.000 0.210 7 L C 1.936 178.783 176.870 -0.038 0.000 1.104 7 L CA 0.409 55.173 54.840 -0.127 0.000 0.804 7 L CB -0.431 41.443 42.059 -0.308 0.000 0.937 7 L HN 0.185 nan 8.230 nan 0.000 0.450 8 D N -0.499 119.884 120.400 -0.028 0.000 2.144 8 D HA -0.216 4.424 4.640 0.001 0.000 0.199 8 D C 1.851 178.142 176.300 -0.016 0.000 0.984 8 D CA 1.374 55.364 54.000 -0.016 0.000 0.834 8 D CB 0.009 40.809 40.800 -0.001 0.000 0.955 8 D HN 0.292 nan 8.370 nan 0.000 0.465 9 Y N -1.095 119.135 120.300 -0.116 0.000 2.347 9 Y HA -0.092 4.458 4.550 0.001 0.000 0.294 9 Y C 1.374 177.030 175.900 -0.406 0.000 1.117 9 Y CA 1.199 59.139 58.100 -0.266 0.000 1.184 9 Y CB 0.143 38.419 38.460 -0.307 0.000 1.047 9 Y HN -0.054 nan 8.280 nan 0.000 0.546 10 Y N -1.041 119.327 120.300 0.114 0.000 2.498 10 Y HA 0.366 4.917 4.550 0.001 0.000 0.259 10 Y C 1.525 177.424 175.900 -0.001 0.000 1.086 10 Y CA 0.369 58.505 58.100 0.060 0.000 1.287 10 Y CB 0.603 39.124 38.460 0.101 0.000 1.146 10 Y HN 0.167 nan 8.280 nan 0.000 0.523 11 G N 0.810 109.668 108.800 0.096 0.000 2.545 11 G HA2 -0.222 3.739 3.960 0.001 0.000 0.240 11 G HA3 -0.222 3.739 3.960 0.001 0.000 0.240 11 G C -2.119 172.800 174.900 0.031 0.000 1.172 11 G CA -0.479 44.640 45.100 0.031 0.000 0.949 11 G HN 0.127 nan 8.290 nan 0.000 0.574 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P CA 0.000 63.117 63.100 0.028 0.000 0.800 12 P CB 0.000 31.713 31.700 0.023 0.000 0.726