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 1bjc_1_A DATA FIRST_RESID 1 DATA SEQUENCE DAEFRHDSGY EVHHQFLVFF AEDVGSNK 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 D HA 0.000 4.614 4.640 -0.043 0.000 0.175 1 D C 0.000 176.186 176.300 -0.190 0.000 2.045 1 D CA 0.000 53.954 54.000 -0.076 0.000 0.868 1 D CB 0.000 40.766 40.800 -0.056 0.000 0.688 2 A N 0.236 122.869 122.820 -0.312 0.000 2.546 2 A HA -0.236 3.163 4.320 -1.534 0.000 0.295 2 A C -0.155 176.884 177.584 -0.907 0.000 1.455 2 A CA 0.499 52.002 52.037 -0.890 0.000 0.730 2 A CB -0.415 18.240 19.000 -0.575 0.000 1.111 2 A HN 0.245 8.298 8.150 -0.160 0.000 0.411 3 E N -0.772 119.056 120.200 -0.620 0.000 2.330 3 E HA -0.102 4.172 4.350 -0.127 0.000 0.210 3 E C -0.957 175.620 176.600 -0.038 0.000 1.256 3 E CA 0.228 56.524 56.400 -0.173 0.000 1.346 3 E CB -1.762 27.967 29.700 0.049 0.000 1.308 3 E HN 0.629 8.741 8.360 -0.413 0.000 0.441 4 F N -7.714 112.136 119.950 -0.167 0.000 3.051 4 F HA 0.282 4.544 4.527 -0.442 0.000 0.341 4 F C -0.523 174.725 175.800 -0.919 0.000 1.227 4 F CA -1.959 55.761 58.000 -0.467 0.000 1.030 4 F CB 0.818 39.700 39.000 -0.196 0.000 1.381 4 F HN -0.506 6.893 8.300 -1.268 0.140 0.507 5 R N 4.658 124.607 120.500 -0.918 0.000 3.572 5 R HA -0.160 3.982 4.340 -0.330 0.000 0.186 5 R C -0.671 175.420 176.300 -0.349 0.000 1.727 5 R CA 1.314 57.114 56.100 -0.499 0.000 1.267 5 R CB -1.489 28.615 30.300 -0.327 0.000 1.318 5 R HN -0.247 7.526 8.270 -0.829 0.000 0.718 6 H N -0.789 118.299 119.070 0.029 0.000 2.111 6 H HA -0.037 4.530 4.556 0.018 0.000 0.140 6 H C -0.554 174.805 175.328 0.052 0.000 0.997 6 H CA -0.292 55.774 56.048 0.030 0.000 0.591 6 H CB 0.395 30.168 29.762 0.017 0.000 0.517 6 H HN 0.192 8.172 8.280 -0.420 0.047 0.374 7 D N 1.810 122.246 120.400 0.059 0.000 2.699 7 D HA -0.304 4.380 4.640 0.073 0.000 0.239 7 D C -0.632 175.762 176.300 0.156 0.000 1.136 7 D CA 0.984 55.042 54.000 0.097 0.000 0.668 7 D CB -0.483 40.355 40.800 0.063 0.000 1.060 7 D HN 0.005 8.279 8.370 -0.161 0.000 0.429 8 S N -0.161 115.706 115.700 0.279 0.000 2.402 8 S HA -0.231 4.333 4.470 0.157 0.000 0.229 8 S C 1.317 176.009 174.600 0.153 0.000 1.021 8 S CA 2.132 60.457 58.200 0.209 0.000 0.974 8 S CB 0.320 63.650 63.200 0.216 0.000 0.800 8 S HN 0.142 8.730 8.310 0.463 0.000 0.484 9 G N 0.365 109.244 108.800 0.132 0.000 3.329 9 G HA2 -0.351 3.622 3.960 0.022 0.000 0.220 9 G HA3 -0.351 3.666 3.960 0.095 0.000 0.220 9 G C -0.346 174.605 174.900 0.086 0.000 1.358 9 G CA 0.504 45.651 45.100 0.078 0.000 0.856 9 G HN 0.215 8.577 8.290 0.152 0.019 0.551 10 Y N 0.475 120.820 120.300 0.074 0.000 2.732 10 Y HA 0.178 4.771 4.550 0.073 0.000 0.342 10 Y C -2.016 173.922 175.900 0.063 0.000 1.203 10 Y CA -1.097 57.043 58.100 0.068 0.000 1.092 10 Y CB 2.305 40.800 38.460 0.058 0.000 1.345 10 Y HN -0.428 7.894 8.280 0.219 0.089 0.458 11 E N 1.204 121.616 120.200 0.352 0.000 2.651 11 E HA 0.201 4.631 4.350 0.134 0.000 0.360 11 E C -2.236 174.441 176.600 0.128 0.000 0.932 11 E CA 0.220 56.716 56.400 0.161 0.000 0.761 11 E CB 1.129 30.880 29.700 0.086 0.000 1.462 11 E HN 0.004 8.720 8.360 0.594 0.000 0.392 12 V N 5.025 124.980 119.914 0.067 0.000 2.446 12 V HA -0.033 4.118 4.120 0.052 0.000 0.244 12 V C -0.172 176.052 176.094 0.217 0.000 1.039 12 V CA 0.534 62.879 62.300 0.074 0.000 1.045 12 V CB 0.363 32.183 31.823 -0.004 0.000 0.681 12 V HN 0.338 8.556 8.190 0.048 0.000 0.459 13 H N -3.100 116.014 119.070 0.073 0.000 2.776 13 H HA -0.345 4.251 4.556 0.066 0.000 0.300 13 H C -1.441 173.969 175.328 0.138 0.000 1.161 13 H CA 1.219 57.314 56.048 0.078 0.000 1.147 13 H CB -1.657 28.133 29.762 0.046 0.000 1.366 13 H HN -0.371 8.151 8.280 0.227 -0.105 0.397 14 H N -2.247 116.866 119.070 0.071 0.000 3.240 14 H HA 0.096 4.678 4.556 0.042 0.000 0.329 14 H C -1.011 174.392 175.328 0.125 0.000 1.024 14 H CA -1.093 55.005 56.048 0.084 0.000 1.487 14 H CB 1.111 30.944 29.762 0.118 0.000 1.909 14 H HN -0.339 8.039 8.280 0.215 0.031 0.465 15 Q N 7.460 127.431 119.800 0.286 0.000 2.945 15 Q HA 0.050 4.488 4.340 0.162 0.000 0.323 15 Q C -1.455 174.670 176.000 0.208 0.000 1.188 15 Q CA 0.710 56.636 55.803 0.205 0.000 0.929 15 Q CB -0.813 28.042 28.738 0.194 0.000 1.531 15 Q HN 0.738 9.214 8.270 0.344 0.000 0.444 16 F N -0.365 119.482 119.950 -0.171 0.000 2.334 16 F HA 0.081 4.544 4.527 -0.105 0.000 0.269 16 F C -0.722 175.009 175.800 -0.114 0.000 0.879 16 F CA 1.010 58.842 58.000 -0.280 0.000 1.102 16 F CB 1.855 40.359 39.000 -0.825 0.000 1.032 16 F HN -0.073 8.097 8.300 -0.030 0.112 0.782 17 L N 0.663 121.816 121.223 -0.116 0.000 2.027 17 L HA -0.285 3.970 4.340 -0.142 0.000 0.206 17 L C 1.645 178.517 176.870 0.003 0.000 1.074 17 L CA 4.037 58.847 54.840 -0.050 0.000 0.745 17 L CB -0.231 41.859 42.059 0.052 0.000 0.898 17 L HN -0.591 7.560 8.230 -0.131 0.000 0.433 18 V N -0.987 118.937 119.914 0.017 0.000 2.427 18 V HA -0.461 3.648 4.120 -0.018 0.000 0.248 18 V C 1.436 177.535 176.094 0.009 0.000 1.051 18 V CA 4.285 66.589 62.300 0.006 0.000 1.048 18 V CB -0.385 31.445 31.823 0.012 0.000 0.666 18 V HN -0.698 7.509 8.190 0.027 0.000 0.456 19 F N 1.017 120.916 119.950 -0.085 0.000 2.161 19 F HA -0.290 4.375 4.527 -0.062 -0.175 0.300 19 F C 1.614 177.365 175.800 -0.082 0.000 1.089 19 F CA 3.327 61.275 58.000 -0.087 0.000 1.282 19 F CB 0.204 39.139 39.000 -0.109 0.000 1.010 19 F HN -0.259 8.124 8.300 0.158 0.012 0.485 20 F N -0.134 119.773 119.950 -0.071 0.000 2.084 20 F HA -0.451 4.033 4.527 -0.072 0.000 0.296 20 F C 0.777 176.506 175.800 -0.118 0.000 1.111 20 F CA 2.919 60.842 58.000 -0.129 0.000 1.224 20 F CB -0.058 38.795 39.000 -0.245 0.000 0.991 20 F HN -0.405 7.875 8.300 0.142 0.106 0.471 21 A N -1.118 121.688 122.820 -0.024 0.000 1.884 21 A HA -0.471 3.781 4.320 -0.114 0.000 0.219 21 A C 2.352 179.835 177.584 -0.169 0.000 1.197 21 A CA 3.452 55.429 52.037 -0.100 0.000 0.637 21 A CB -1.061 17.912 19.000 -0.046 0.000 0.827 21 A HN 0.194 8.335 8.150 0.080 0.057 0.450 22 E N -3.748 116.343 120.200 -0.182 0.000 2.110 22 E HA -0.343 4.102 4.350 -0.166 -0.194 0.193 22 E C 1.731 178.187 176.600 -0.239 0.000 0.988 22 E CA 2.512 58.785 56.400 -0.212 0.000 0.804 22 E CB -0.025 29.511 29.700 -0.273 0.000 0.745 22 E HN -0.016 8.248 8.360 -0.161 0.000 0.458 23 D N -1.816 118.413 120.400 -0.284 0.000 2.144 23 D HA -0.141 4.364 4.640 -0.225 0.000 0.207 23 D C 1.502 177.638 176.300 -0.274 0.000 0.970 23 D CA 2.412 56.255 54.000 -0.263 0.000 0.853 23 D CB 0.259 40.919 40.800 -0.232 0.000 1.007 23 D HN -0.877 7.201 8.370 -0.296 0.115 0.469 24 V N -0.741 118.928 119.914 -0.408 0.000 2.307 24 V HA -0.152 3.754 4.120 -0.357 0.000 0.245 24 V C 1.136 177.080 176.094 -0.250 0.000 1.045 24 V CA 1.786 63.833 62.300 -0.421 0.000 1.024 24 V CB 0.510 31.879 31.823 -0.756 0.000 0.651 24 V HN 0.027 7.916 8.190 -0.501 0.000 0.449 25 G N -3.013 105.657 108.800 -0.218 0.000 2.417 25 G HA2 0.268 4.160 3.960 -0.115 0.000 0.334 25 G HA3 0.268 4.161 3.960 -0.113 0.000 0.334 25 G C -0.752 174.079 174.900 -0.116 0.000 1.150 25 G CA -1.154 43.866 45.100 -0.134 0.000 0.923 25 G HN -0.482 7.556 8.290 -0.256 0.099 0.485 26 S N 2.247 117.895 115.700 -0.086 0.000 2.768 26 S HA 0.035 4.454 4.470 -0.086 0.000 0.246 26 S C 0.358 174.922 174.600 -0.061 0.000 1.006 26 S CA -0.111 58.045 58.200 -0.074 0.000 1.075 26 S CB -0.871 62.294 63.200 -0.059 0.000 0.786 26 S HN 0.342 8.607 8.310 -0.075 0.000 0.468 27 N N 0.251 118.912 118.700 -0.064 0.000 2.149 27 N HA -0.229 4.491 4.740 -0.034 0.000 0.188 27 N C -0.404 175.078 175.510 -0.047 0.000 1.019 27 N CA 1.730 54.752 53.050 -0.047 0.000 0.857 27 N CB 0.396 38.855 38.487 -0.047 0.000 0.997 27 N HN 0.291 8.497 8.380 -0.078 0.127 0.426 28 K N 0.000 120.362 120.400 -0.064 0.000 2.780 28 K HA 0.000 4.291 4.320 -0.049 0.000 0.191 28 K CA 0.000 56.250 56.287 -0.061 0.000 0.838 28 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 28 K HN 0.000 8.183 8.250 -0.079 0.020 0.543