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 1hth_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVSEIQLXHN LGXHLNEXER VEWLRKKLQD VHNF 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 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 1 S C 0.000 174.591 174.600 -0.015 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 2 V N 0.113 120.020 119.914 -0.011 0.000 2.547 2 V HA 0.411 4.520 4.120 -0.019 0.000 0.299 2 V C -0.975 175.110 176.094 -0.015 0.000 1.040 2 V CA -0.367 61.925 62.300 -0.012 0.000 0.913 2 V CB 1.379 33.200 31.823 -0.002 0.000 0.992 2 V HN 0.080 8.265 8.190 -0.008 0.000 0.449 3 S N 2.048 117.734 115.700 -0.023 0.000 2.672 3 S HA 0.081 4.540 4.470 -0.019 0.000 0.276 3 S C 1.522 176.118 174.600 -0.008 0.000 1.207 3 S CA -0.457 57.730 58.200 -0.022 0.000 1.002 3 S CB 1.773 64.949 63.200 -0.040 0.000 0.998 3 S HN 0.013 8.305 8.310 -0.031 0.000 0.542 4 E N 4.071 124.268 120.200 -0.005 0.000 2.028 4 E HA -0.194 4.158 4.350 0.004 0.000 0.191 4 E C 0.874 177.480 176.600 0.010 0.000 0.988 4 E CA 2.953 59.355 56.400 0.003 0.000 0.799 4 E CB 0.010 29.711 29.700 0.001 0.000 0.755 4 E HN 0.732 9.087 8.360 -0.008 0.000 0.447 5 I N -5.686 114.890 120.570 0.011 0.000 3.780 5 I HA 0.173 4.360 4.170 0.028 0.000 0.312 5 I C 0.264 176.409 176.117 0.048 0.000 1.377 5 I CA -0.630 60.686 61.300 0.027 0.000 1.224 5 I CB -1.065 36.950 38.000 0.024 0.000 1.110 5 I HN -0.318 7.894 8.210 0.004 0.000 0.418 6 Q N 0.546 120.368 119.800 0.037 0.000 2.096 6 Q HA -0.156 4.191 4.340 0.012 0.000 0.197 6 Q C 0.492 176.588 176.000 0.160 0.000 0.964 6 Q CA 1.974 57.809 55.803 0.052 0.000 0.838 6 Q CB 0.905 29.644 28.738 0.001 0.000 0.906 6 Q HN -0.536 7.550 8.270 0.022 0.197 0.444 10 N N -0.003 118.523 118.700 -0.290 0.000 2.333 10 N HA 0.021 4.432 4.740 -0.548 0.000 0.183 10 N C 0.454 175.861 175.510 -0.171 0.000 1.030 10 N CA 1.812 54.671 53.050 -0.319 0.000 0.867 10 N CB 1.756 40.164 38.487 -0.132 0.000 1.027 10 N HN -0.177 8.157 8.380 -0.077 0.000 0.435 11 L N -4.995 116.172 121.223 -0.093 0.000 3.410 11 L HA 0.361 4.667 4.340 -0.057 0.000 0.309 11 L C -0.223 176.618 176.870 -0.048 0.000 1.254 11 L CA -0.712 54.093 54.840 -0.058 0.000 1.048 11 L CB 0.805 42.841 42.059 -0.039 0.000 1.442 11 L HN -0.487 7.700 8.230 -0.072 0.000 0.615 15 L N 4.583 125.930 121.223 0.206 0.000 2.551 15 L HA -0.069 4.305 4.340 0.057 0.000 0.228 15 L C -0.791 176.122 176.870 0.072 0.000 1.153 15 L CA 0.802 55.701 54.840 0.098 0.000 0.851 15 L CB 0.221 42.326 42.059 0.077 0.000 0.959 15 L HN 0.403 8.792 8.230 0.264 0.000 0.451 16 N N -3.781 114.956 118.700 0.062 0.000 2.280 16 N HA 0.030 4.763 4.740 -0.012 0.000 0.192 16 N C -0.033 175.445 175.510 -0.053 0.000 1.109 16 N CA 0.068 53.093 53.050 -0.042 0.000 0.855 16 N CB 1.177 39.562 38.487 -0.171 0.000 0.974 16 N HN -0.315 8.072 8.380 0.151 0.084 0.482 20 R N 0.319 120.809 120.500 -0.018 0.000 2.075 20 R HA -0.008 4.085 4.340 -0.413 0.000 0.220 20 R C 2.019 178.038 176.300 -0.468 0.000 1.118 20 R CA 2.218 58.094 56.100 -0.374 0.000 0.986 20 R CB 0.134 30.189 30.300 -0.407 0.000 0.884 20 R HN 0.239 8.490 8.270 -0.030 0.000 0.439 21 V N -0.351 119.399 119.914 -0.273 0.000 2.511 21 V HA -0.436 3.518 4.120 -0.277 0.000 0.257 21 V C 1.361 177.358 176.094 -0.161 0.000 1.088 21 V CA 2.945 65.115 62.300 -0.218 0.000 1.098 21 V CB -0.269 31.480 31.823 -0.123 0.000 0.674 21 V HN 0.025 8.098 8.190 -0.196 0.000 0.470 22 E N -0.057 120.087 120.200 -0.094 0.000 2.005 22 E HA -0.264 4.086 4.350 -0.001 0.000 0.191 22 E C 1.282 177.913 176.600 0.051 0.000 0.987 22 E CA 2.997 59.399 56.400 0.003 0.000 0.814 22 E CB -0.437 29.301 29.700 0.065 0.000 0.772 22 E HN -0.148 8.117 8.360 -0.088 0.042 0.453 23 W N -1.072 120.217 121.300 -0.017 0.000 2.380 23 W HA -0.288 4.356 4.660 -0.027 0.000 0.317 23 W C 1.662 178.154 176.519 -0.046 0.000 1.196 23 W CA 1.263 58.591 57.345 -0.028 0.000 1.307 23 W CB -0.080 29.369 29.460 -0.019 0.000 1.157 23 W HN -0.657 7.644 8.180 0.202 0.000 0.483 24 L N -0.374 120.130 121.223 -1.199 0.000 2.113 24 L HA -0.521 2.319 4.340 -2.499 0.000 0.221 24 L C 2.840 179.454 176.870 -0.426 0.000 1.084 24 L CA 3.289 57.281 54.840 -1.413 0.000 0.787 24 L CB -0.819 40.602 42.059 -1.064 0.000 0.893 24 L HN 0.270 7.361 8.230 -1.705 0.115 0.440 25 R N -1.661 118.705 120.500 -0.222 0.000 2.080 25 R HA -0.357 3.919 4.340 -0.107 0.000 0.236 25 R C 1.842 178.140 176.300 -0.002 0.000 1.137 25 R CA 3.310 59.358 56.100 -0.087 0.000 0.943 25 R CB -0.505 29.766 30.300 -0.049 0.000 0.846 25 R HN -0.368 7.740 8.270 -0.240 0.017 0.431 26 K N -1.952 118.493 120.400 0.074 0.000 2.442 26 K HA -0.275 4.079 4.320 0.058 0.000 0.199 26 K C 1.891 178.547 176.600 0.094 0.000 1.044 26 K CA 2.564 58.907 56.287 0.093 0.000 0.941 26 K CB -0.685 31.889 32.500 0.123 0.000 0.759 26 K HN -0.127 8.182 8.250 0.098 0.000 0.472 27 K N 0.164 120.654 120.400 0.149 0.000 2.113 27 K HA -0.309 4.057 4.320 0.077 0.000 0.208 27 K C 1.403 178.030 176.600 0.044 0.000 1.047 27 K CA 2.959 59.329 56.287 0.139 0.000 0.928 27 K CB 0.004 32.616 32.500 0.187 0.000 0.716 27 K HN -0.508 7.622 8.250 0.146 0.207 0.446 28 L N -3.010 118.230 121.223 0.028 0.000 2.316 28 L HA -0.045 4.313 4.340 0.029 0.000 0.207 28 L C 2.039 178.927 176.870 0.029 0.000 1.070 28 L CA 1.962 56.815 54.840 0.022 0.000 0.820 28 L CB -0.316 41.746 42.059 0.005 0.000 0.992 28 L HN -0.537 7.688 8.230 0.019 0.016 0.466 29 Q N -0.205 119.612 119.800 0.029 0.000 1.956 29 Q HA -0.308 4.048 4.340 0.026 0.000 0.208 29 Q C 1.438 177.463 176.000 0.043 0.000 0.998 29 Q CA 2.666 58.488 55.803 0.032 0.000 0.855 29 Q CB 0.223 28.980 28.738 0.032 0.000 0.928 29 Q HN -0.513 7.773 8.270 0.026 0.000 0.418 30 D N -2.954 117.476 120.400 0.051 0.000 2.363 30 D HA -0.032 4.646 4.640 0.064 0.000 0.226 30 D C -0.065 176.292 176.300 0.095 0.000 1.020 30 D CA 0.608 54.650 54.000 0.070 0.000 0.892 30 D CB 0.646 41.494 40.800 0.080 0.000 0.900 30 D HN -0.519 7.879 8.370 0.048 0.000 0.531 31 V N -0.940 119.021 119.914 0.079 0.000 5.008 31 V HA -0.561 3.782 4.120 0.084 -0.173 0.396 31 V C -1.830 174.381 176.094 0.195 0.000 0.688 31 V CA 0.979 63.341 62.300 0.102 0.000 1.527 31 V CB -0.540 31.331 31.823 0.080 0.000 1.817 31 V HN -0.561 7.533 8.190 0.057 0.130 0.473 32 H N 8.227 127.362 119.070 0.108 0.000 3.643 32 H HA -0.276 4.372 4.556 0.154 0.000 0.219 32 H C -0.219 175.223 175.328 0.190 0.000 1.120 32 H CA 0.660 56.806 56.048 0.164 0.000 1.448 32 H CB -0.735 29.142 29.762 0.191 0.000 1.639 32 H HN -0.176 8.218 8.280 0.189 0.000 0.574 33 N N 3.336 122.189 118.700 0.256 0.000 2.137 33 N HA -0.245 4.587 4.740 0.154 0.000 0.190 33 N C -0.799 174.869 175.510 0.264 0.000 1.017 33 N CA 1.610 54.770 53.050 0.183 0.000 0.859 33 N CB 0.538 39.093 38.487 0.112 0.000 1.002 33 N HN 0.047 8.563 8.380 0.235 0.004 0.428 34 F N 0.000 119.925 119.950 -0.041 0.000 2.286 34 F HA 0.000 4.442 4.527 -0.141 0.000 0.279 34 F CA 0.000 57.955 58.000 -0.076 0.000 1.383 34 F CB 0.000 38.976 39.000 -0.039 0.000 1.145 34 F HN 0.000 8.412 8.300 0.211 0.014 0.574