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 2k8j_1_X DATA FIRST_RESID 1 DATA SEQUENCE RLVPGAAYAL YGVWPLLLLL LALPPRAYA 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 R HA 0.000 4.330 4.340 -0.017 0.000 0.208 1 R C 0.000 176.292 176.300 -0.013 0.000 0.893 1 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 1 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 2 L N 0.146 121.358 121.223 -0.018 0.000 3.423 2 L HA -0.206 4.154 4.340 0.032 0.000 0.671 2 L C -0.583 176.310 176.870 0.038 0.000 1.083 2 L CA 0.194 55.047 54.840 0.023 0.000 1.201 2 L CB -0.628 41.453 42.059 0.036 0.000 1.578 2 L HN -0.089 8.118 8.230 -0.039 0.000 0.839 3 V N 0.008 119.935 119.914 0.021 0.000 2.963 3 V HA 0.173 4.304 4.120 0.019 0.000 0.306 3 V C -0.440 175.735 176.094 0.135 0.000 1.077 3 V CA -2.157 60.168 62.300 0.043 0.000 1.124 3 V CB 0.245 32.048 31.823 -0.033 0.000 0.987 3 V HN -0.311 7.850 8.190 -0.048 0.000 0.487 4 P HA 0.086 4.541 4.420 0.058 0.000 0.220 4 P C -0.858 176.491 177.300 0.083 0.000 1.793 4 P CA -0.499 62.643 63.100 0.070 0.000 0.917 4 P CB -1.851 29.871 31.700 0.037 0.000 1.755 5 G N 0.089 108.994 108.800 0.175 0.000 2.299 5 G HA2 -0.423 3.664 3.960 0.213 0.000 0.237 5 G HA3 -0.423 3.582 3.960 0.074 0.000 0.237 5 G C 1.070 176.075 174.900 0.176 0.000 1.027 5 G CA -0.052 45.147 45.100 0.165 0.000 0.619 5 G HN -0.489 7.905 8.290 0.316 0.086 0.513 6 A N 2.449 125.340 122.820 0.118 0.000 1.873 6 A HA -0.206 4.169 4.320 0.091 0.000 0.218 6 A C 0.721 178.373 177.584 0.114 0.000 1.193 6 A CA 2.417 54.511 52.037 0.094 0.000 0.629 6 A CB -0.279 18.757 19.000 0.060 0.000 0.826 6 A HN 0.311 8.428 8.150 0.100 0.093 0.447 7 A N -5.643 117.200 122.820 0.037 0.000 2.640 7 A HA 0.170 4.614 4.320 0.207 0.000 0.282 7 A C -0.600 176.808 177.584 -0.292 0.000 1.357 7 A CA 0.112 52.079 52.037 -0.116 0.000 0.946 7 A CB -0.909 17.858 19.000 -0.388 0.000 1.065 7 A HN -0.076 8.084 8.150 0.017 0.000 0.541 8 Y N -1.728 118.568 120.300 -0.007 0.000 2.569 8 Y HA -0.056 4.469 4.550 -0.042 0.000 0.278 8 Y C 0.766 176.738 175.900 0.120 0.000 1.130 8 Y CA 2.577 60.685 58.100 0.014 0.000 1.280 8 Y CB 2.054 40.509 38.460 -0.008 0.000 1.379 8 Y HN -0.419 7.805 8.280 0.223 0.190 0.508 9 A N 0.118 123.119 122.820 0.303 0.000 1.898 9 A HA -0.279 4.161 4.320 0.200 0.000 0.216 9 A C 1.568 179.282 177.584 0.216 0.000 1.181 9 A CA 3.013 55.178 52.037 0.212 0.000 0.620 9 A CB -0.788 18.300 19.000 0.146 0.000 0.819 9 A HN -0.404 7.919 8.150 0.289 0.000 0.442 10 L N -2.621 118.744 121.223 0.238 0.000 2.127 10 L HA -0.418 3.994 4.340 0.120 0.000 0.211 10 L C 1.819 178.798 176.870 0.180 0.000 1.089 10 L CA 2.591 57.546 54.840 0.191 0.000 0.757 10 L CB 0.046 42.235 42.059 0.216 0.000 0.899 10 L HN -0.379 7.997 8.230 0.244 0.000 0.434 11 Y N -4.197 116.145 120.300 0.069 0.000 2.365 11 Y HA -0.201 4.402 4.550 0.089 0.000 0.293 11 Y C 1.494 177.468 175.900 0.122 0.000 1.119 11 Y CA 2.059 60.204 58.100 0.076 0.000 1.203 11 Y CB -0.130 38.328 38.460 -0.003 0.000 1.026 11 Y HN -0.437 8.084 8.280 0.593 0.116 0.549 12 G N -2.402 106.566 108.800 0.280 0.000 2.985 12 G HA2 -0.057 4.011 3.960 0.180 0.000 0.209 12 G HA3 -0.057 4.020 3.960 0.195 0.000 0.209 12 G C 0.038 175.034 174.900 0.160 0.000 1.165 12 G CA 0.691 45.910 45.100 0.199 0.000 0.776 12 G HN -0.044 8.345 8.290 0.308 0.086 0.541 13 V N -0.393 119.629 119.914 0.179 0.000 3.263 13 V HA 0.192 4.383 4.120 0.120 0.000 0.248 13 V C -0.066 176.160 176.094 0.220 0.000 1.145 13 V CA -0.682 61.713 62.300 0.159 0.000 1.107 13 V CB 0.494 32.404 31.823 0.145 0.000 0.797 13 V HN -0.536 7.711 8.190 0.201 0.064 0.467 14 W N 1.662 122.956 121.300 -0.010 0.000 2.335 14 W HA -0.183 4.458 4.660 -0.033 0.000 0.311 14 W C -1.565 174.945 176.519 -0.015 0.000 1.213 14 W CA 3.925 61.250 57.345 -0.032 0.000 1.274 14 W CB -1.852 27.563 29.460 -0.076 0.000 1.148 14 W HN -0.688 7.694 8.180 0.336 0.000 0.498 15 P HA -0.175 3.961 4.420 -0.473 0.000 0.221 15 P C 1.201 178.394 177.300 -0.177 0.000 1.150 15 P CA 2.346 65.293 63.100 -0.254 0.000 0.800 15 P CB -0.723 30.920 31.700 -0.096 0.000 0.787 16 L N -1.531 119.650 121.223 -0.069 0.000 2.044 16 L HA -0.144 4.168 4.340 -0.046 0.000 0.205 16 L C 1.993 178.822 176.870 -0.069 0.000 1.075 16 L CA 2.655 57.470 54.840 -0.042 0.000 0.747 16 L CB -0.846 41.222 42.059 0.015 0.000 0.903 16 L HN -0.960 7.135 8.230 -0.006 0.131 0.435 17 L N -0.815 120.374 121.223 -0.058 0.000 2.083 17 L HA -0.414 3.914 4.340 -0.020 0.000 0.209 17 L C 2.128 178.880 176.870 -0.196 0.000 1.083 17 L CA 3.563 58.369 54.840 -0.056 0.000 0.752 17 L CB -0.098 42.009 42.059 0.080 0.000 0.899 17 L HN -0.369 7.855 8.230 -0.010 0.000 0.433 18 L N -1.483 119.491 121.223 -0.415 0.000 2.017 18 L HA -0.452 3.595 4.340 -0.490 0.000 0.208 18 L C 2.273 178.992 176.870 -0.251 0.000 1.073 18 L CA 3.287 57.836 54.840 -0.485 0.000 0.745 18 L CB -0.334 41.295 42.059 -0.717 0.000 0.894 18 L HN -0.025 7.843 8.230 -0.472 0.078 0.432 19 L N -2.343 118.764 121.223 -0.193 0.000 2.046 19 L HA -0.377 3.899 4.340 -0.107 0.000 0.208 19 L C 1.223 178.045 176.870 -0.081 0.000 1.077 19 L CA 3.104 57.876 54.840 -0.113 0.000 0.747 19 L CB 0.124 42.133 42.059 -0.084 0.000 0.896 19 L HN -0.079 7.832 8.230 -0.211 0.192 0.432 20 L N -3.226 117.952 121.223 -0.075 0.000 2.093 20 L HA -0.260 4.060 4.340 -0.034 0.000 0.208 20 L C 3.032 179.874 176.870 -0.046 0.000 1.085 20 L CA 2.355 57.167 54.840 -0.045 0.000 0.755 20 L CB -0.453 41.588 42.059 -0.030 0.000 0.904 20 L HN -0.100 7.890 8.230 -0.089 0.187 0.435 21 L N 0.181 121.363 121.223 -0.068 0.000 2.083 21 L HA -0.259 4.061 4.340 -0.033 0.000 0.209 21 L C 0.415 177.255 176.870 -0.049 0.000 1.083 21 L CA 2.567 57.375 54.840 -0.055 0.000 0.752 21 L CB 0.524 42.535 42.059 -0.081 0.000 0.899 21 L HN 0.180 8.158 8.230 -0.098 0.193 0.433 22 A N -3.459 119.325 122.820 -0.061 0.000 2.911 22 A HA 0.245 4.544 4.320 -0.035 0.000 0.304 22 A C -0.940 176.623 177.584 -0.035 0.000 1.144 22 A CA -1.173 50.837 52.037 -0.045 0.000 0.988 22 A CB 0.246 19.214 19.000 -0.054 0.000 1.141 22 A HN -0.651 7.439 8.150 -0.081 0.011 0.552 23 L N 1.526 122.730 121.223 -0.031 0.000 2.305 23 L HA 0.363 4.691 4.340 -0.020 0.000 0.281 23 L C -1.893 174.970 176.870 -0.012 0.000 1.085 23 L CA -1.801 53.027 54.840 -0.021 0.000 0.813 23 L CB 1.093 43.139 42.059 -0.021 0.000 1.157 23 L HN -0.831 7.314 8.230 -0.033 0.066 0.436 24 P HA 0.429 4.846 4.420 -0.005 0.000 0.282 24 P C -2.332 174.972 177.300 0.007 0.000 1.259 24 P CA -2.251 60.855 63.100 0.009 0.000 0.826 24 P CB -0.287 31.439 31.700 0.044 0.000 1.064 25 P HA 0.103 4.519 4.420 -0.006 0.000 0.274 25 P C 1.116 178.428 177.300 0.020 0.000 1.246 25 P CA -0.770 62.327 63.100 -0.005 0.000 0.795 25 P CB 0.903 32.584 31.700 -0.032 0.000 1.006 26 R N 0.394 120.904 120.500 0.017 0.000 2.120 26 R HA -0.257 4.101 4.340 0.031 0.000 0.234 26 R C 0.182 176.512 176.300 0.051 0.000 1.123 26 R CA 2.283 58.401 56.100 0.029 0.000 0.975 26 R CB -0.962 29.349 30.300 0.018 0.000 0.866 26 R HN 0.271 8.545 8.270 0.007 0.000 0.446 27 A N -1.606 121.243 122.820 0.049 0.000 2.379 27 A HA 0.136 4.513 4.320 0.095 0.000 0.236 27 A C -1.022 176.667 177.584 0.176 0.000 1.272 27 A CA -1.133 50.955 52.037 0.086 0.000 0.886 27 A CB -0.541 18.485 19.000 0.042 0.000 0.962 27 A HN -0.112 8.029 8.150 0.024 0.023 0.504 28 Y N -1.676 118.620 120.300 -0.006 0.000 2.760 28 Y HA -0.655 3.890 4.550 -0.008 0.000 0.484 28 Y C -1.470 174.426 175.900 -0.007 0.000 1.172 28 Y CA 1.653 59.749 58.100 -0.007 0.000 2.808 28 Y CB -1.144 37.312 38.460 -0.007 0.000 0.948 28 Y HN -0.245 7.912 8.280 0.116 0.193 0.551 29 A N 0.000 122.372 122.820 -0.746 0.000 0.000 29 A HA 0.000 4.073 4.320 -0.411 0.000 0.000 29 A CA 0.000 51.617 52.037 -0.701 0.000 0.000 29 A CB 0.000 18.782 19.000 -0.363 0.000 0.000 29 A HN 0.000 7.871 8.150 -0.300 0.099 0.000