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 2beg_1_B DATA FIRST_RESID 17 DATA SEQUENCE LVFFAEDVGS NKGAIIGLMV GGVVIA 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 17 L HA 0.000 4.371 4.340 0.051 0.000 0.249 17 L C 0.000 176.925 176.870 0.092 0.000 1.165 17 L CA 0.000 54.876 54.840 0.060 0.000 0.813 17 L CB 0.000 42.095 42.059 0.059 0.000 0.961 18 V N -1.574 118.399 119.914 0.099 0.000 3.049 18 V HA 0.428 4.649 4.120 0.168 0.000 0.309 18 V C -1.888 174.304 176.094 0.163 0.000 1.148 18 V CA -0.809 61.588 62.300 0.162 0.000 0.990 18 V CB 2.678 34.628 31.823 0.211 0.000 1.039 18 V HN -0.163 8.058 8.190 0.052 0.000 0.430 19 F N 4.003 124.005 119.950 0.087 0.000 2.513 19 F HA 0.389 4.983 4.527 0.111 0.000 0.358 19 F C -1.357 174.462 175.800 0.031 0.000 1.118 19 F CA -0.096 57.946 58.000 0.070 0.000 1.037 19 F CB 0.938 39.944 39.000 0.009 0.000 1.276 19 F HN -0.061 8.393 8.300 0.256 0.000 0.446 20 F N 5.643 125.652 119.950 0.099 0.000 2.415 20 F HA 0.152 4.742 4.527 0.105 0.000 0.348 20 F C -0.382 175.477 175.800 0.099 0.000 1.119 20 F CA -0.257 57.794 58.000 0.085 0.000 1.069 20 F CB 1.274 40.287 39.000 0.021 0.000 1.124 20 F HN 0.139 8.614 8.300 0.292 0.000 0.472 21 A N 7.228 130.165 122.820 0.195 0.000 2.984 21 A HA 0.268 4.691 4.320 0.171 0.000 0.320 21 A C -1.783 175.866 177.584 0.108 0.000 1.142 21 A CA -0.121 52.011 52.037 0.159 0.000 0.772 21 A CB 0.328 19.423 19.000 0.157 0.000 1.195 21 A HN 0.322 8.512 8.150 0.067 0.000 0.459 22 E N 1.500 121.781 120.200 0.135 0.000 2.191 22 E HA 0.102 4.496 4.350 0.072 0.000 0.274 22 E C -1.195 175.449 176.600 0.073 0.000 0.948 22 E CA -0.466 55.995 56.400 0.101 0.000 0.802 22 E CB 0.763 30.546 29.700 0.138 0.000 1.137 22 E HN -0.247 8.216 8.360 0.171 0.000 0.397 23 D N 3.366 123.798 120.400 0.052 0.000 2.440 23 D HA 0.145 4.810 4.640 0.042 0.000 0.252 23 D C -0.486 175.833 176.300 0.032 0.000 1.180 23 D CA -0.627 53.397 54.000 0.039 0.000 0.894 23 D CB 0.637 41.456 40.800 0.032 0.000 1.111 23 D HN 0.178 8.576 8.370 0.046 0.000 0.544 24 V N 6.266 126.199 119.914 0.031 0.000 2.229 24 V HA 0.016 4.151 4.120 0.026 0.000 0.245 24 V C -0.045 176.061 176.094 0.019 0.000 1.243 24 V CA -0.181 62.134 62.300 0.025 0.000 1.176 24 V CB -1.079 30.759 31.823 0.025 0.000 1.323 24 V HN 0.401 8.611 8.190 0.034 0.000 0.499 25 G N 5.231 114.041 108.800 0.018 0.000 2.393 25 G HA2 0.171 4.139 3.960 0.014 0.000 0.311 25 G HA3 0.171 4.139 3.960 0.013 0.000 0.311 25 G C -1.403 173.504 174.900 0.012 0.000 1.067 25 G CA -0.577 44.531 45.100 0.014 0.000 1.000 25 G HN -0.381 7.900 8.290 0.018 0.020 0.422 26 S N 3.611 119.317 115.700 0.010 0.000 2.420 26 S HA 0.055 4.530 4.470 0.009 0.000 0.313 26 S C -0.087 174.517 174.600 0.007 0.000 1.079 26 S CA -0.390 57.816 58.200 0.009 0.000 1.104 26 S CB 0.306 63.511 63.200 0.009 0.000 0.969 26 S HN 0.001 8.317 8.310 0.011 0.000 0.471 27 N N 5.921 124.625 118.700 0.007 0.000 2.663 27 N HA -0.249 4.494 4.740 0.005 0.000 0.263 27 N C -0.220 175.293 175.510 0.006 0.000 1.109 27 N CA 1.095 54.148 53.050 0.006 0.000 0.701 27 N CB -0.687 37.803 38.487 0.005 0.000 0.879 27 N HN 0.555 8.939 8.380 0.007 0.000 0.550 28 K N 0.914 121.318 120.400 0.006 0.000 2.011 28 K HA -0.069 4.255 4.320 0.006 0.000 0.216 28 K C 0.895 177.498 176.600 0.005 0.000 1.026 28 K CA 0.562 56.852 56.287 0.006 0.000 0.987 28 K CB 0.407 32.911 32.500 0.006 0.000 0.907 28 K HN 0.069 8.323 8.250 0.006 0.000 0.448 29 G N -0.649 108.154 108.800 0.004 0.000 2.828 29 G HA2 -0.175 3.787 3.960 0.003 0.000 0.463 29 G HA3 -0.175 3.787 3.960 0.003 0.000 0.463 29 G C -0.934 173.968 174.900 0.004 0.000 1.394 29 G CA 0.052 45.154 45.100 0.004 0.000 0.862 29 G HN 0.407 8.699 8.290 0.005 0.000 0.540 30 A N -0.840 121.982 122.820 0.003 0.000 5.699 30 A HA -0.322 4.000 4.320 0.002 0.000 0.280 30 A C -0.445 177.141 177.584 0.003 0.000 2.071 30 A CA 0.486 52.525 52.037 0.003 0.000 0.714 30 A CB -0.557 18.445 19.000 0.003 0.000 1.162 30 A HN 0.051 8.203 8.150 0.003 0.000 0.363 31 I N 1.871 122.443 120.570 0.003 0.000 2.304 31 I HA 0.097 4.269 4.170 0.003 0.000 0.291 31 I C -1.182 174.937 176.117 0.004 0.000 1.018 31 I CA 0.274 61.576 61.300 0.003 0.000 1.260 31 I CB 0.394 38.396 38.000 0.003 0.000 1.390 31 I HN -0.126 8.086 8.210 0.003 0.000 0.475 32 I N 8.721 129.293 120.570 0.004 0.000 2.497 32 I HA 0.197 4.370 4.170 0.005 0.000 0.284 32 I C -0.931 175.188 176.117 0.004 0.000 1.060 32 I CA -0.354 60.948 61.300 0.005 0.000 1.071 32 I CB 1.642 39.646 38.000 0.005 0.000 1.216 32 I HN 0.231 8.443 8.210 0.003 0.000 0.442 33 G N 6.472 115.274 108.800 0.005 0.000 2.389 33 G HA2 0.257 4.218 3.960 0.002 0.000 0.317 33 G HA3 0.257 4.219 3.960 0.003 0.000 0.317 33 G C -1.601 173.302 174.900 0.005 0.000 1.137 33 G CA -0.660 44.442 45.100 0.004 0.000 0.870 33 G HN -0.018 8.275 8.290 0.005 0.000 0.496 34 L N 2.186 123.411 121.223 0.003 0.000 2.438 34 L HA 0.222 4.566 4.340 0.007 0.000 0.270 34 L C -0.766 176.104 176.870 0.000 0.000 0.972 34 L CA 0.087 54.929 54.840 0.004 0.000 0.831 34 L CB 1.624 43.685 42.059 0.004 0.000 1.273 34 L HN 0.201 8.431 8.230 0.001 0.000 0.405 35 M N 5.121 124.722 119.600 0.001 0.000 2.122 35 M HA 0.230 4.706 4.480 -0.008 0.000 0.269 35 M C -1.601 174.696 176.300 -0.005 0.000 0.954 35 M CA -0.076 55.221 55.300 -0.004 0.000 0.998 35 M CB 1.075 33.674 32.600 -0.003 0.000 1.755 35 M HN 0.136 8.429 8.290 0.006 0.000 0.459 36 V N 4.503 124.408 119.914 -0.016 0.000 2.448 36 V HA 0.309 4.420 4.120 -0.015 0.000 0.295 36 V C -0.551 175.512 176.094 -0.052 0.000 1.025 36 V CA -0.497 61.787 62.300 -0.026 0.000 0.859 36 V CB 1.457 33.267 31.823 -0.023 0.000 0.988 36 V HN 0.108 8.287 8.190 -0.019 0.000 0.431 37 G N 6.732 115.491 108.800 -0.068 0.000 2.468 37 G HA2 0.304 4.217 3.960 -0.077 0.000 0.315 37 G HA3 0.304 4.220 3.960 -0.072 0.000 0.315 37 G C -0.666 174.136 174.900 -0.163 0.000 1.203 37 G CA -0.198 44.848 45.100 -0.090 0.000 0.962 37 G HN 0.130 8.384 8.290 -0.059 0.000 0.476 38 G N 4.452 113.151 108.800 -0.167 0.000 2.800 38 G HA2 0.275 4.011 3.960 -0.373 0.000 0.340 38 G HA3 0.275 4.104 3.960 -0.219 0.000 0.340 38 G C -0.862 173.934 174.900 -0.174 0.000 1.089 38 G CA -0.382 44.576 45.100 -0.237 0.000 1.144 38 G HN 0.206 8.422 8.290 -0.124 0.000 0.461 39 V N 4.658 124.466 119.914 -0.177 0.000 2.483 39 V HA 0.270 4.337 4.120 -0.089 0.000 0.295 39 V C -0.373 175.662 176.094 -0.098 0.000 1.035 39 V CA -1.153 61.082 62.300 -0.109 0.000 0.896 39 V CB 1.447 33.224 31.823 -0.077 0.000 0.986 39 V HN -0.046 8.010 8.190 -0.224 0.000 0.447 40 V N 6.086 125.963 119.914 -0.062 0.000 2.538 40 V HA 0.186 4.289 4.120 -0.029 0.000 0.265 40 V C -0.668 175.414 176.094 -0.020 0.000 0.977 40 V CA 0.247 62.525 62.300 -0.037 0.000 0.852 40 V CB 0.924 32.725 31.823 -0.036 0.000 1.058 40 V HN 0.164 8.322 8.190 -0.054 0.000 0.462 41 I N 6.771 127.334 120.570 -0.012 0.000 2.315 41 I HA 0.194 4.359 4.170 -0.010 0.000 0.291 41 I C -0.346 175.771 176.117 0.001 0.000 1.006 41 I CA 0.095 61.390 61.300 -0.007 0.000 1.265 41 I CB 0.197 38.193 38.000 -0.007 0.000 1.387 41 I HN 0.099 8.302 8.210 -0.011 0.000 0.475 42 A N 0.000 122.820 122.820 0.001 0.000 2.254 42 A HA 0.000 4.324 4.320 0.007 0.000 0.244 42 A CA 0.000 52.040 52.037 0.004 0.000 0.836 42 A CB 0.000 19.004 19.000 0.007 0.000 0.831 42 A HN 0.000 8.149 8.150 -0.002 0.000 0.486