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 2e8d_1_B DATA FIRST_RESID 23 DATA SEQUENCE SNFLNCYVSG FHPSDIEVDL LK 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 23 S HA 0.000 4.495 4.470 0.042 0.000 0.327 23 S C 0.000 174.646 174.600 0.076 0.000 1.055 23 S CA 0.000 58.228 58.200 0.047 0.000 1.107 23 S CB 0.000 63.219 63.200 0.031 0.000 0.593 24 N N 2.189 120.944 118.700 0.092 0.000 2.394 24 N HA -0.206 4.591 4.740 0.095 0.000 0.288 24 N C -2.264 173.351 175.510 0.175 0.000 1.501 24 N CA 0.739 53.850 53.050 0.102 0.000 0.707 24 N CB 0.421 38.944 38.487 0.059 0.000 0.936 24 N HN 0.113 8.543 8.380 0.083 0.000 0.475 25 F N 3.405 123.359 119.950 0.006 0.000 2.574 25 F HA 0.285 4.815 4.527 0.006 0.000 0.313 25 F C -1.915 173.892 175.800 0.011 0.000 1.130 25 F CA -0.044 57.961 58.000 0.007 0.000 0.936 25 F CB 1.141 40.145 39.000 0.007 0.000 1.219 25 F HN -0.260 8.175 8.300 0.226 0.000 0.445 26 L N 6.075 126.828 121.223 -0.783 0.000 2.372 26 L HA 0.234 4.171 4.340 -0.671 0.000 0.274 26 L C -1.160 175.234 176.870 -0.794 0.000 0.988 26 L CA -0.076 54.343 54.840 -0.700 0.000 0.833 26 L CB 1.408 43.295 42.059 -0.288 0.000 1.236 26 L HN 0.130 8.034 8.230 -0.543 0.000 0.410 27 N N 4.683 122.923 118.700 -0.767 0.000 2.817 27 N HA 0.068 4.625 4.740 -0.304 0.000 0.234 27 N C -0.670 174.774 175.510 -0.110 0.000 1.066 27 N CA -0.059 52.779 53.050 -0.353 0.000 0.926 27 N CB 0.205 38.623 38.487 -0.114 0.000 1.176 27 N HN 0.280 8.225 8.380 -0.726 0.000 0.506 28 C N 7.495 126.753 119.300 -0.070 0.000 2.225 28 C HA 0.132 4.600 4.460 0.013 0.000 0.328 28 C C -1.237 173.831 174.990 0.130 0.000 1.187 28 C CA -0.285 58.740 59.018 0.012 0.000 1.665 28 C CB -0.483 27.248 27.740 -0.015 0.000 2.253 28 C HN 0.292 8.457 8.230 -0.108 0.000 0.497 29 Y N 7.388 127.680 120.300 -0.012 0.000 2.386 29 Y HA 0.320 4.879 4.550 0.016 0.000 0.334 29 Y C -2.086 173.825 175.900 0.019 0.000 1.002 29 Y CA -0.459 57.650 58.100 0.014 0.000 1.068 29 Y CB 0.978 39.457 38.460 0.032 0.000 1.203 29 Y HN 0.214 8.588 8.280 0.158 0.000 0.443 30 V N 7.241 127.115 119.914 -0.067 0.000 3.049 30 V HA 0.222 4.141 4.120 -0.334 0.000 0.309 30 V C -1.679 174.291 176.094 -0.206 0.000 1.148 30 V CA -0.567 61.602 62.300 -0.217 0.000 0.990 30 V CB 1.460 33.245 31.823 -0.063 0.000 1.039 30 V HN -0.103 8.250 8.190 0.272 0.000 0.430 31 S N 1.675 117.258 115.700 -0.194 0.000 3.493 31 S HA -0.129 4.299 4.470 -0.071 0.000 0.825 31 S C -1.918 172.648 174.600 -0.057 0.000 1.181 31 S CA 1.004 59.157 58.200 -0.078 0.000 1.045 31 S CB -0.139 63.072 63.200 0.018 0.000 0.630 31 S HN 0.683 8.871 8.310 -0.203 0.000 0.345 32 G N 0.652 109.473 108.800 0.036 0.000 3.175 32 G HA2 0.831 4.841 3.960 0.083 0.000 0.255 32 G HA3 0.831 4.753 3.960 -0.063 0.000 0.255 32 G C -2.075 172.976 174.900 0.253 0.000 1.352 32 G CA -0.313 44.824 45.100 0.061 0.000 1.037 32 G HN 0.496 8.802 8.290 0.026 0.000 0.556 33 F N -4.468 115.469 119.950 -0.020 0.000 3.265 33 F HA 0.076 4.485 4.527 -0.196 0.000 0.328 33 F C -2.061 173.721 175.800 -0.029 0.000 1.117 33 F CA -1.160 56.767 58.000 -0.122 0.000 0.850 33 F CB 0.273 39.181 39.000 -0.153 0.000 1.470 33 F HN -0.376 7.693 8.300 -0.385 0.000 0.473 34 H N 0.146 119.373 119.070 0.261 0.000 2.871 34 H HA 0.168 4.744 4.556 0.034 0.000 0.377 34 H C -1.844 173.512 175.328 0.047 0.000 1.307 34 H CA -1.178 54.944 56.048 0.123 0.000 1.449 34 H CB -0.598 29.260 29.762 0.161 0.000 1.452 34 H HN 0.048 8.139 8.280 -0.314 0.000 0.619 35 P HA -0.050 4.349 4.420 -0.035 0.000 0.267 35 P C -1.183 176.210 177.300 0.155 0.000 1.201 35 P CA 1.059 64.196 63.100 0.062 0.000 0.775 35 P CB 0.517 32.250 31.700 0.056 0.000 0.854 36 S N 0.596 116.368 115.700 0.120 0.000 2.660 36 S HA -0.006 4.554 4.470 0.150 0.000 0.264 36 S C -1.680 172.990 174.600 0.116 0.000 1.131 36 S CA -0.603 57.706 58.200 0.182 0.000 0.846 36 S CB 1.338 64.777 63.200 0.398 0.000 1.151 36 S HN -0.456 7.883 8.310 0.048 0.000 0.486 37 D N 1.449 121.914 120.400 0.108 0.000 2.464 37 D HA 0.330 5.004 4.640 0.056 0.000 0.243 37 D C -1.126 175.212 176.300 0.064 0.000 1.104 37 D CA -0.003 54.037 54.000 0.068 0.000 0.883 37 D CB 0.561 41.389 40.800 0.046 0.000 1.050 37 D HN 0.091 8.532 8.370 0.119 0.000 0.524 38 I N 3.404 124.010 120.570 0.061 0.000 2.297 38 I HA 0.056 4.242 4.170 0.027 0.000 0.291 38 I C -0.463 175.658 176.117 0.008 0.000 1.033 38 I CA -0.212 61.106 61.300 0.031 0.000 1.253 38 I CB 0.709 38.721 38.000 0.020 0.000 1.396 38 I HN 0.326 8.572 8.210 0.060 0.000 0.476 39 E N 8.638 128.839 120.200 0.001 0.000 2.102 39 E HA 0.230 4.583 4.350 0.005 0.000 0.263 39 E C -1.187 175.412 176.600 -0.002 0.000 0.894 39 E CA -0.478 55.923 56.400 0.002 0.000 0.746 39 E CB 0.861 30.564 29.700 0.005 0.000 1.129 39 E HN 0.279 8.639 8.360 -0.000 0.000 0.416 40 V N 5.260 125.175 119.914 0.003 0.000 2.444 40 V HA 0.170 4.297 4.120 0.012 0.000 0.294 40 V C -0.971 175.137 176.094 0.024 0.000 1.022 40 V CA -0.730 61.579 62.300 0.016 0.000 0.850 40 V CB 0.904 32.741 31.823 0.024 0.000 0.992 40 V HN 0.251 8.444 8.190 0.006 0.000 0.426 41 D N 7.061 127.475 120.400 0.024 0.000 2.855 41 D HA 0.184 4.825 4.640 0.001 0.000 0.241 41 D C -1.212 175.098 176.300 0.015 0.000 1.277 41 D CA -0.072 53.933 54.000 0.010 0.000 0.918 41 D CB 1.532 42.332 40.800 -0.000 0.000 1.462 41 D HN 0.192 8.577 8.370 0.025 0.000 0.559 42 L N 3.072 124.292 121.223 -0.006 0.000 2.316 42 L HA 0.394 4.750 4.340 0.027 0.000 0.280 42 L C -0.653 176.188 176.870 -0.049 0.000 1.006 42 L CA -0.501 54.338 54.840 -0.002 0.000 0.836 42 L CB -0.180 41.899 42.059 0.034 0.000 1.221 42 L HN 0.259 8.466 8.230 -0.038 0.000 0.418 43 L N 5.065 126.275 121.223 -0.022 0.000 2.462 43 L HA 0.257 4.567 4.340 -0.050 0.000 0.255 43 L C -0.843 176.019 176.870 -0.014 0.000 1.076 43 L CA 0.890 55.712 54.840 -0.030 0.000 0.920 43 L CB 0.488 42.532 42.059 -0.025 0.000 1.214 43 L HN 0.313 8.541 8.230 -0.003 0.000 0.472 44 K N 0.000 120.393 120.400 -0.012 0.000 2.780 44 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 44 K CA 0.000 56.288 56.287 0.001 0.000 0.838 44 K CB 0.000 32.510 32.500 0.017 0.000 1.064 44 K HN 0.000 8.235 8.250 -0.024 0.000 0.543