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 1z65_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKNRLGTWWV AILCMLLASH LSTVKARGIK 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 M HA 0.000 4.491 4.480 0.018 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.312 55.300 0.021 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 K N 0.686 121.113 120.400 0.046 0.000 5.349 2 K HA -0.212 4.153 4.320 0.076 0.000 0.360 2 K C -2.132 174.500 176.600 0.052 0.000 0.960 2 K CA 0.300 56.621 56.287 0.057 0.000 1.134 2 K CB -0.197 32.332 32.500 0.048 0.000 1.782 2 K HN 0.157 8.438 8.250 0.051 0.000 0.408 3 N N -0.122 118.617 118.700 0.064 0.000 2.836 3 N HA -0.016 4.755 4.740 0.052 0.000 0.311 3 N C -0.585 174.975 175.510 0.083 0.000 0.752 3 N CA 0.530 53.616 53.050 0.059 0.000 1.351 3 N CB 0.600 39.112 38.487 0.041 0.000 1.334 3 N HN -0.162 8.266 8.380 0.080 0.000 1.396 4 R N 0.286 120.844 120.500 0.096 0.000 2.225 4 R HA 0.095 4.533 4.340 0.164 0.000 0.194 4 R C 0.544 176.998 176.300 0.257 0.000 0.957 4 R CA 0.173 56.366 56.100 0.154 0.000 1.042 4 R CB 0.386 30.737 30.300 0.085 0.000 1.004 4 R HN 0.031 8.345 8.270 0.074 0.000 0.509 5 L N -1.466 119.875 121.223 0.197 0.000 2.309 5 L HA -0.158 4.383 4.340 0.335 0.000 0.225 5 L C 1.324 178.344 176.870 0.250 0.000 1.209 5 L CA 1.735 56.732 54.840 0.262 0.000 0.822 5 L CB -0.170 42.018 42.059 0.216 0.000 1.148 5 L HN -0.441 7.870 8.230 0.134 0.000 0.591 6 G N -2.848 106.111 108.800 0.264 0.000 1.929 6 G HA2 -0.167 3.898 3.960 0.176 0.000 0.219 6 G HA3 -0.167 3.841 3.960 0.080 0.000 0.219 6 G C 0.346 175.192 174.900 -0.090 0.000 2.200 6 G CA 0.311 45.491 45.100 0.134 0.000 1.552 6 G HN 0.239 8.766 8.290 0.395 0.000 0.498 7 T N 4.327 118.772 114.554 -0.182 0.000 2.990 7 T HA 0.255 4.180 4.350 -0.708 0.000 0.250 7 T C 1.041 175.543 174.700 -0.329 0.000 1.041 7 T CA 0.684 62.531 62.100 -0.422 0.000 1.010 7 T CB 0.498 69.156 68.868 -0.350 0.000 1.003 7 T HN 0.095 8.276 8.240 -0.098 0.000 0.499 8 W N 1.424 122.637 121.300 -0.144 0.000 2.292 8 W HA -0.369 4.258 4.660 -0.054 0.000 0.304 8 W C 1.948 178.470 176.519 0.005 0.000 1.228 8 W CA 3.140 60.460 57.345 -0.042 0.000 1.241 8 W CB -0.464 29.013 29.460 0.028 0.000 1.142 8 W HN 0.186 8.432 8.180 0.110 0.000 0.520 9 W N -4.847 116.593 121.300 0.233 0.000 2.481 9 W HA -0.161 4.588 4.660 0.148 0.000 0.293 9 W C 0.344 176.913 176.519 0.083 0.000 1.201 9 W CA 1.694 59.121 57.345 0.137 0.000 1.328 9 W CB -0.517 29.000 29.460 0.095 0.000 1.112 9 W HN -0.268 8.043 8.180 0.229 0.006 0.546 10 V N 2.056 121.211 119.914 -1.265 0.000 2.546 10 V HA -0.567 2.311 4.120 -2.070 0.000 0.254 10 V C 2.336 178.168 176.094 -0.437 0.000 1.076 10 V CA 3.376 64.848 62.300 -1.381 0.000 1.087 10 V CB -0.959 30.108 31.823 -1.259 0.000 0.674 10 V HN -0.453 6.665 8.190 -1.661 0.076 0.470 11 A N -0.882 121.791 122.820 -0.245 0.000 1.968 11 A HA -0.209 4.029 4.320 -0.136 0.000 0.217 11 A C 1.987 179.586 177.584 0.024 0.000 1.169 11 A CA 2.907 54.882 52.037 -0.103 0.000 0.638 11 A CB -0.579 18.360 19.000 -0.100 0.000 0.812 11 A HN 0.428 8.307 8.150 -0.240 0.127 0.446 12 I N -0.290 120.353 120.570 0.122 0.000 2.179 12 I HA -0.427 3.825 4.170 0.137 0.000 0.242 12 I C 1.355 177.563 176.117 0.152 0.000 1.088 12 I CA 3.093 64.496 61.300 0.171 0.000 1.357 12 I CB 0.026 38.172 38.000 0.243 0.000 1.051 12 I HN -0.089 8.080 8.210 0.158 0.135 0.409 13 L N -1.136 120.216 121.223 0.216 0.000 2.275 13 L HA -0.226 4.208 4.340 0.157 0.000 0.215 13 L C 1.413 178.334 176.870 0.084 0.000 1.119 13 L CA 3.441 58.394 54.840 0.189 0.000 0.790 13 L CB -0.025 42.254 42.059 0.366 0.000 0.919 13 L HN -0.200 8.215 8.230 0.309 0.000 0.443 14 C N -3.614 115.710 119.300 0.040 0.000 2.780 14 C HA -0.018 4.452 4.460 0.016 0.000 0.267 14 C C 0.419 175.422 174.990 0.023 0.000 1.266 14 C CA 0.490 59.513 59.018 0.008 0.000 1.709 14 C CB -0.382 27.333 27.740 -0.042 0.000 1.975 14 C HN -0.387 7.686 8.230 0.029 0.174 0.582 15 M N -0.473 119.152 119.600 0.042 0.000 2.552 15 M HA -0.032 4.471 4.480 0.038 0.000 0.264 15 M C 1.512 177.846 176.300 0.057 0.000 1.159 15 M CA 3.165 58.495 55.300 0.049 0.000 1.176 15 M CB 1.183 33.820 32.600 0.061 0.000 1.327 15 M HN -0.413 7.696 8.290 0.058 0.216 0.481 16 L N -1.590 119.670 121.223 0.061 0.000 2.291 16 L HA -0.152 4.222 4.340 0.057 0.000 0.214 16 L C 2.207 179.105 176.870 0.047 0.000 1.120 16 L CA 1.885 56.757 54.840 0.054 0.000 0.799 16 L CB -0.915 41.174 42.059 0.050 0.000 0.925 16 L HN 0.733 8.885 8.230 0.070 0.120 0.446 17 L N -3.495 117.752 121.223 0.040 0.000 2.354 17 L HA -0.076 4.261 4.340 -0.005 0.000 0.212 17 L C 1.287 178.234 176.870 0.129 0.000 1.091 17 L CA 1.487 56.352 54.840 0.041 0.000 0.828 17 L CB -0.381 41.671 42.059 -0.012 0.000 0.973 17 L HN -0.686 7.543 8.230 0.043 0.026 0.461 18 A N 0.303 123.172 122.820 0.082 0.000 1.862 18 A HA -0.449 3.908 4.320 0.063 0.000 0.217 18 A C 2.149 179.783 177.584 0.083 0.000 1.251 18 A CA 3.246 55.325 52.037 0.070 0.000 0.673 18 A CB -1.010 18.017 19.000 0.045 0.000 0.843 18 A HN -0.552 7.531 8.150 0.061 0.103 0.458 19 S N -0.304 115.441 115.700 0.075 0.000 2.378 19 S HA -0.512 3.982 4.470 0.041 0.000 0.229 19 S C 1.934 176.581 174.600 0.078 0.000 1.052 19 S CA 3.305 61.543 58.200 0.064 0.000 1.084 19 S CB -0.607 62.629 63.200 0.060 0.000 0.950 19 S HN -0.213 8.138 8.310 0.067 0.000 0.440 20 H N 4.486 123.566 119.070 0.016 0.000 2.390 20 H HA -0.198 4.367 4.556 0.014 0.000 0.298 20 H C 0.822 176.158 175.328 0.013 0.000 1.106 20 H CA 2.761 58.818 56.048 0.015 0.000 1.297 20 H CB 0.394 30.167 29.762 0.019 0.000 1.375 20 H HN -0.331 8.087 8.280 0.216 -0.009 0.509 21 L N -8.969 112.325 121.223 0.118 0.000 3.094 21 L HA 0.395 4.684 4.340 -0.085 0.000 0.254 21 L C -0.842 176.037 176.870 0.016 0.000 1.298 21 L CA -0.558 54.309 54.840 0.045 0.000 1.050 21 L CB -0.645 41.511 42.059 0.160 0.000 1.420 21 L HN 0.073 8.186 8.230 0.198 0.235 0.548 22 S N -0.083 115.615 115.700 -0.004 0.000 4.585 22 S HA 0.164 4.632 4.470 -0.002 0.000 0.155 22 S C 1.128 175.720 174.600 -0.014 0.000 0.954 22 S CA 1.030 59.230 58.200 -0.001 0.000 1.213 22 S CB 1.412 64.621 63.200 0.015 0.000 1.901 22 S HN 0.184 8.328 8.310 -0.020 0.155 0.805 23 T N 5.244 119.794 114.554 -0.006 0.000 3.023 23 T HA -0.150 4.194 4.350 -0.011 0.000 0.266 23 T C 0.567 175.253 174.700 -0.023 0.000 1.093 23 T CA 2.997 65.091 62.100 -0.010 0.000 1.129 23 T CB -0.026 68.843 68.868 0.001 0.000 0.899 23 T HN 0.042 8.286 8.240 0.005 0.000 0.491 24 V N -0.167 119.724 119.914 -0.038 0.000 2.913 24 V HA -0.225 3.869 4.120 -0.043 0.000 0.260 24 V C 0.258 176.297 176.094 -0.092 0.000 1.098 24 V CA 1.651 63.909 62.300 -0.069 0.000 1.121 24 V CB -0.281 31.477 31.823 -0.109 0.000 0.714 24 V HN 0.298 8.344 8.190 -0.030 0.126 0.487 25 K N 0.859 121.210 120.400 -0.081 0.000 2.401 25 K HA -0.134 4.130 4.320 -0.094 0.000 0.278 25 K C -0.859 175.713 176.600 -0.047 0.000 1.018 25 K CA 0.064 56.309 56.287 -0.071 0.000 0.981 25 K CB 0.150 32.618 32.500 -0.053 0.000 0.933 25 K HN -0.783 7.261 8.250 -0.065 0.168 0.477 26 A N 3.047 125.841 122.820 -0.043 0.000 2.730 26 A HA 0.160 4.466 4.320 -0.024 0.000 0.280 26 A C -0.763 176.806 177.584 -0.025 0.000 1.307 26 A CA -0.352 51.667 52.037 -0.029 0.000 0.933 26 A CB 0.463 19.447 19.000 -0.026 0.000 1.431 26 A HN -0.129 7.992 8.150 -0.049 0.000 0.601 27 R N 0.751 121.238 120.500 -0.021 0.000 2.236 27 R HA -0.075 4.254 4.340 -0.018 0.000 0.208 27 R C 0.967 177.260 176.300 -0.012 0.000 1.036 27 R CA 0.890 56.980 56.100 -0.017 0.000 1.001 27 R CB -0.000 30.291 30.300 -0.014 0.000 0.896 27 R HN 0.467 8.724 8.270 -0.021 0.000 0.464 28 G N 0.217 109.010 108.800 -0.012 0.000 3.161 28 G HA2 0.082 4.038 3.960 -0.008 0.000 0.293 28 G HA3 0.082 4.037 3.960 -0.008 0.000 0.293 28 G C -1.643 173.252 174.900 -0.008 0.000 0.893 28 G CA -1.041 44.054 45.100 -0.009 0.000 1.756 28 G HN -0.224 8.017 8.290 -0.013 0.041 0.549 29 I N -0.206 120.359 120.570 -0.008 0.000 8.641 29 I HA -0.490 3.676 4.170 -0.006 0.000 0.126 29 I C -0.772 175.341 176.117 -0.008 0.000 1.749 29 I CA 1.285 62.581 61.300 -0.007 0.000 2.183 29 I CB 1.324 39.321 38.000 -0.005 0.000 3.671 29 I HN -0.564 7.614 8.210 -0.008 0.028 0.212 30 K N 0.000 120.396 120.400 -0.007 0.000 2.780 30 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 30 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 30 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 30 K HN 0.000 8.247 8.250 -0.005 0.000 0.543