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 1tmb_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.014 0.000 1.270 1 C CA 0.000 59.025 59.018 0.012 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.792 110.601 108.800 0.016 0.000 2.175 2 G HA2 -0.217 3.745 3.960 0.004 0.000 0.265 2 G HA3 -0.217 3.745 3.960 0.004 0.000 0.265 2 G C -0.260 174.655 174.900 0.025 0.000 0.979 2 G CA 0.853 45.963 45.100 0.017 0.000 0.663 2 G HN 1.457 nan 8.290 nan 0.000 0.533 3 L N 0.795 122.036 121.223 0.031 0.000 2.277 3 L HA 0.485 4.827 4.340 0.004 0.000 0.284 3 L C 0.905 177.809 176.870 0.056 0.000 1.028 3 L CA -0.885 53.981 54.840 0.042 0.000 0.835 3 L CB 1.119 43.198 42.059 0.032 0.000 1.215 3 L HN 0.059 nan 8.230 nan 0.000 0.425 4 R N 3.962 124.516 120.500 0.090 0.000 2.401 4 R HA 0.122 4.464 4.340 0.004 0.000 0.299 4 R C -1.359 175.001 176.300 0.099 0.000 1.064 4 R CA -1.456 54.719 56.100 0.126 0.000 1.000 4 R CB 0.572 31.016 30.300 0.240 0.000 0.973 4 R HN 0.324 nan 8.270 nan 0.000 0.438 5 P HA -0.181 nan 4.420 nan 0.000 0.217 5 P C 0.515 177.790 177.300 -0.042 0.000 1.148 5 P CA 1.456 64.562 63.100 0.010 0.000 0.828 5 P CB 0.195 31.896 31.700 0.003 0.000 0.783 6 L N -4.262 116.906 121.223 -0.092 0.000 2.667 6 L HA 0.211 4.554 4.340 0.004 0.000 0.232 6 L C 1.239 177.690 176.870 -0.698 0.000 1.138 6 L CA 0.089 54.711 54.840 -0.363 0.000 0.921 6 L CB -0.150 41.644 42.059 -0.442 0.000 1.180 6 L HN -0.113 nan 8.230 nan 0.000 0.487 7 F N -0.615 119.335 119.950 -0.000 0.000 1.997 7 F HA 0.160 4.687 4.527 -0.000 0.000 0.217 7 F C 2.064 177.864 175.800 -0.000 0.000 1.228 7 F CA -0.295 57.705 58.000 -0.000 0.000 1.297 7 F CB -0.330 38.670 39.000 -0.000 0.000 1.821 7 F HN -0.293 nan 8.300 nan 0.000 0.270 8 E N 1.201 121.533 120.200 0.221 0.000 2.108 8 E HA -0.218 4.134 4.350 0.004 0.000 0.203 8 E C 1.784 178.420 176.600 0.061 0.000 1.022 8 E CA 1.858 58.325 56.400 0.112 0.000 0.823 8 E CB -0.280 29.473 29.700 0.088 0.000 0.744 8 E HN 0.158 nan 8.360 nan 0.000 0.456 9 K N 0.345 120.772 120.400 0.045 0.000 2.280 9 K HA -0.083 4.240 4.320 0.004 0.000 0.202 9 K C 1.308 177.908 176.600 -0.000 0.000 1.047 9 K CA 0.980 57.277 56.287 0.017 0.000 0.942 9 K CB 0.042 32.547 32.500 0.009 0.000 0.739 9 K HN 0.185 nan 8.250 nan 0.000 0.457 10 K N 0.195 120.589 120.400 -0.010 0.000 2.374 10 K HA 0.056 4.378 4.320 0.004 0.000 0.202 10 K C 0.255 176.853 176.600 -0.004 0.000 1.040 10 K CA 0.074 56.346 56.287 -0.024 0.000 1.085 10 K CB 0.728 33.188 32.500 -0.065 0.000 0.873 10 K HN 0.010 nan 8.250 nan 0.000 0.539 11 S N 1.119 116.830 115.700 0.020 0.000 3.682 11 S HA -0.150 4.323 4.470 0.004 0.000 0.354 11 S C -0.194 174.434 174.600 0.045 0.000 1.034 11 S CA 0.220 58.442 58.200 0.036 0.000 1.084 11 S CB -1.772 61.441 63.200 0.022 0.000 0.903 11 S HN 0.282 nan 8.310 nan 0.000 0.470 12 L N 1.112 122.374 121.223 0.065 0.000 2.331 12 L HA 0.664 5.006 4.340 0.004 0.000 0.275 12 L C 0.876 177.892 176.870 0.244 0.000 1.022 12 L CA -0.965 53.933 54.840 0.097 0.000 0.812 12 L CB 1.384 43.452 42.059 0.014 0.000 1.257 12 L HN 0.364 nan 8.230 nan 0.000 0.435 13 E N 0.991 121.326 120.200 0.225 0.000 2.664 13 E HA 0.377 4.729 4.350 0.004 0.000 0.245 13 E C -0.428 176.297 176.600 0.209 0.000 1.016 13 E CA -0.988 55.525 56.400 0.188 0.000 0.963 13 E CB 1.356 31.107 29.700 0.085 0.000 1.360 13 E HN 0.419 nan 8.360 nan 0.000 0.472 14 I N 0.000 120.567 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.172 4.170 0.004 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494