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 1bth_1_J DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEG 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 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.370 110.179 108.800 0.014 0.000 2.217 2 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.246 2 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.246 2 G C -0.273 174.641 174.900 0.023 0.000 0.990 2 G CA 0.345 45.453 45.100 0.015 0.000 0.627 2 G HN 1.355 nan 8.290 nan 0.000 0.522 3 L N 2.227 123.468 121.223 0.029 0.000 2.270 3 L HA 0.446 4.785 4.340 -0.000 0.000 0.286 3 L C 0.947 177.851 176.870 0.057 0.000 1.059 3 L CA -0.825 54.040 54.840 0.041 0.000 0.839 3 L CB 0.831 42.910 42.059 0.032 0.000 1.221 3 L HN 0.116 nan 8.230 nan 0.000 0.431 4 R N 3.901 124.454 120.500 0.088 0.000 2.449 4 R HA 0.052 4.392 4.340 -0.000 0.000 0.296 4 R C -1.534 174.836 176.300 0.116 0.000 1.047 4 R CA -1.436 54.742 56.100 0.130 0.000 1.018 4 R CB 0.313 30.748 30.300 0.225 0.000 0.962 4 R HN 0.322 nan 8.270 nan 0.000 0.428 5 P HA -0.188 nan 4.420 nan 0.000 0.216 5 P C 0.639 177.923 177.300 -0.027 0.000 1.153 5 P CA 1.385 64.499 63.100 0.023 0.000 0.858 5 P CB 0.191 31.901 31.700 0.016 0.000 0.789 6 L N -3.951 117.240 121.223 -0.053 0.000 2.612 6 L HA 0.129 4.469 4.340 -0.000 0.000 0.230 6 L C 1.132 177.597 176.870 -0.674 0.000 1.140 6 L CA 0.345 54.997 54.840 -0.313 0.000 0.896 6 L CB -0.262 41.579 42.059 -0.363 0.000 1.065 6 L HN -0.032 nan 8.230 nan 0.000 0.447 7 F N -0.865 119.085 119.950 -0.000 0.000 1.939 7 F HA 0.127 4.654 4.527 -0.000 0.000 0.225 7 F C 2.132 177.932 175.800 -0.000 0.000 1.213 7 F CA -0.227 57.773 58.000 -0.000 0.000 1.303 7 F CB -0.159 38.841 39.000 -0.000 0.000 1.808 7 F HN -0.282 nan 8.300 nan 0.000 0.329 8 E N 1.142 121.468 120.200 0.210 0.000 2.058 8 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 8 E C 1.779 178.415 176.600 0.060 0.000 0.997 8 E CA 1.599 58.064 56.400 0.109 0.000 0.801 8 E CB -0.280 29.470 29.700 0.083 0.000 0.746 8 E HN 0.239 nan 8.360 nan 0.000 0.450 9 K N 0.188 120.615 120.400 0.046 0.000 2.209 9 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 9 K C 1.436 178.033 176.600 -0.005 0.000 1.048 9 K CA 1.017 57.313 56.287 0.015 0.000 0.940 9 K CB 0.019 32.525 32.500 0.009 0.000 0.729 9 K HN 0.006 nan 8.250 nan 0.000 0.451 10 K N -0.064 120.323 120.400 -0.021 0.000 2.358 10 K HA 0.128 4.448 4.320 -0.000 0.000 0.197 10 K C -0.092 176.497 176.600 -0.018 0.000 1.025 10 K CA 0.069 56.332 56.287 -0.040 0.000 1.104 10 K CB 0.768 33.211 32.500 -0.096 0.000 0.855 10 K HN -0.087 nan 8.250 nan 0.000 0.531 11 S N 0.982 116.689 115.700 0.010 0.000 3.672 11 S HA -0.117 4.353 4.470 -0.000 0.000 0.319 11 S C -0.163 174.460 174.600 0.038 0.000 1.151 11 S CA 0.426 58.642 58.200 0.025 0.000 0.911 11 S CB -0.950 62.257 63.200 0.013 0.000 0.939 11 S HN 0.248 nan 8.310 nan 0.000 0.524 12 L N 1.735 122.993 121.223 0.058 0.000 2.334 12 L HA 0.439 4.778 4.340 -0.000 0.000 0.270 12 L C 0.954 177.963 176.870 0.232 0.000 1.018 12 L CA -0.379 54.520 54.840 0.098 0.000 0.811 12 L CB 1.078 43.135 42.059 -0.003 0.000 1.271 12 L HN -0.354 nan 8.230 nan 0.000 0.443 13 E N -0.166 120.176 120.200 0.236 0.000 2.504 13 E HA 0.403 4.753 4.350 -0.000 0.000 0.235 13 E C -0.489 176.240 176.600 0.215 0.000 0.827 13 E CA -0.844 55.675 56.400 0.197 0.000 0.903 13 E CB 1.143 30.895 29.700 0.087 0.000 1.622 13 E HN 0.212 nan 8.360 nan 0.000 0.392 14 G N 0.000 108.798 108.800 -0.003 0.000 5.446 14 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 14 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 14 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 14 G HN 0.000 nan 8.290 nan 0.000 0.925