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 2zdv_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 0.013 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 1.229 110.038 108.800 0.015 0.000 2.184 2 G HA2 -0.188 3.774 3.960 0.004 0.000 0.264 2 G HA3 -0.188 3.774 3.960 0.004 0.000 0.264 2 G C -0.328 174.585 174.900 0.023 0.000 0.975 2 G CA 0.649 45.758 45.100 0.015 0.000 0.642 2 G HN 1.397 nan 8.290 nan 0.000 0.536 3 L N 1.073 122.313 121.223 0.029 0.000 2.277 3 L HA 0.498 4.841 4.340 0.004 0.000 0.284 3 L C 0.826 177.729 176.870 0.055 0.000 1.028 3 L CA -0.908 53.956 54.840 0.040 0.000 0.835 3 L CB 1.158 43.236 42.059 0.031 0.000 1.215 3 L HN 0.078 nan 8.230 nan 0.000 0.425 4 R N 3.698 124.251 120.500 0.088 0.000 2.389 4 R HA 0.164 4.506 4.340 0.004 0.000 0.295 4 R C -1.607 174.752 176.300 0.099 0.000 1.075 4 R CA -1.571 54.601 56.100 0.121 0.000 1.005 4 R CB 0.629 31.064 30.300 0.225 0.000 0.987 4 R HN 0.295 nan 8.270 nan 0.000 0.452 5 P HA -0.180 nan 4.420 nan 0.000 0.216 5 P C 0.664 177.940 177.300 -0.039 0.000 1.150 5 P CA 1.038 64.145 63.100 0.011 0.000 0.843 5 P CB 0.257 31.959 31.700 0.003 0.000 0.787 6 L N -3.631 117.545 121.223 -0.078 0.000 2.592 6 L HA 0.206 4.549 4.340 0.004 0.000 0.227 6 L C 1.044 177.491 176.870 -0.706 0.000 1.127 6 L CA 0.953 55.584 54.840 -0.348 0.000 0.884 6 L CB -0.900 40.923 42.059 -0.392 0.000 1.065 6 L HN -0.097 nan 8.230 nan 0.000 0.457 7 F N -1.481 118.469 119.950 -0.000 0.000 1.963 7 F HA 0.143 4.670 4.527 -0.000 0.000 0.218 7 F C 2.037 177.837 175.800 -0.000 0.000 1.249 7 F CA -0.281 57.719 58.000 -0.000 0.000 1.294 7 F CB -0.241 38.759 39.000 -0.000 0.000 1.877 7 F HN -0.261 nan 8.300 nan 0.000 0.210 8 E N 1.078 121.404 120.200 0.210 0.000 2.130 8 E HA -0.161 4.191 4.350 0.004 0.000 0.196 8 E C 1.705 178.341 176.600 0.061 0.000 0.998 8 E CA 1.382 57.846 56.400 0.107 0.000 0.806 8 E CB -0.189 29.559 29.700 0.081 0.000 0.738 8 E HN 0.172 nan 8.360 nan 0.000 0.459 9 K N 0.290 120.719 120.400 0.047 0.000 2.365 9 K HA -0.041 4.282 4.320 0.004 0.000 0.199 9 K C 1.154 177.755 176.600 0.002 0.000 1.045 9 K CA 0.798 57.096 56.287 0.019 0.000 0.962 9 K CB 0.120 32.626 32.500 0.010 0.000 0.759 9 K HN 0.100 nan 8.250 nan 0.000 0.469 10 K N 0.213 120.608 120.400 -0.008 0.000 2.373 10 K HA 0.086 4.409 4.320 0.004 0.000 0.202 10 K C 0.117 176.713 176.600 -0.007 0.000 1.025 10 K CA -0.056 56.216 56.287 -0.026 0.000 1.115 10 K CB 0.703 33.160 32.500 -0.072 0.000 0.858 10 K HN -0.126 nan 8.250 nan 0.000 0.525 11 S N 1.239 116.951 115.700 0.019 0.000 3.631 11 S HA -0.151 4.322 4.470 0.004 0.000 0.366 11 S C -0.268 174.359 174.600 0.043 0.000 0.993 11 S CA 0.277 58.497 58.200 0.034 0.000 1.167 11 S CB -1.178 62.034 63.200 0.020 0.000 0.909 11 S HN 0.267 nan 8.310 nan 0.000 0.478 12 L N 1.175 122.439 121.223 0.069 0.000 2.329 12 L HA 0.598 4.940 4.340 0.004 0.000 0.279 12 L C 0.710 177.740 176.870 0.265 0.000 1.014 12 L CA -0.778 54.125 54.840 0.105 0.000 0.814 12 L CB 1.623 43.676 42.059 -0.009 0.000 1.257 12 L HN 0.344 nan 8.230 nan 0.000 0.424 13 E N 2.363 122.699 120.200 0.226 0.000 2.601 13 E HA 0.672 5.024 4.350 0.004 0.000 0.250 13 E C -0.810 175.918 176.600 0.213 0.000 1.099 13 E CA -0.698 55.814 56.400 0.187 0.000 0.968 13 E CB 2.398 32.145 29.700 0.078 0.000 1.290 13 E HN 0.503 nan 8.360 nan 0.000 0.505 14 I N 0.000 120.568 120.570 -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