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 1hui_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVNQHLCGSE LVEALELVCG ERGFFYEPK 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 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 1 E C 0.000 176.603 176.600 0.006 0.000 1.382 1 E CA 0.000 56.401 56.400 0.001 0.000 0.976 1 E CB 0.000 29.701 29.700 0.002 0.000 0.812 2 V N 1.064 120.980 119.914 0.004 0.000 5.384 2 V HA -0.296 3.829 4.120 0.009 0.000 0.326 2 V C -1.290 174.819 176.094 0.024 0.000 0.689 2 V CA 0.607 62.915 62.300 0.015 0.000 1.241 2 V CB -0.849 30.988 31.823 0.023 0.000 1.471 2 V HN 0.081 8.270 8.190 -0.002 0.000 0.451 3 N N 3.811 122.520 118.700 0.016 0.000 2.381 3 N HA -0.023 4.733 4.740 0.027 0.000 0.254 3 N C -0.421 175.149 175.510 0.099 0.000 1.264 3 N CA 0.117 53.185 53.050 0.031 0.000 0.942 3 N CB 0.862 39.348 38.487 -0.002 0.000 1.190 3 N HN 0.010 8.385 8.380 -0.009 0.000 0.495 4 Q N 0.470 120.334 119.800 0.105 0.000 2.271 4 Q HA 0.362 4.812 4.340 0.182 0.000 0.258 4 Q C -1.172 174.954 176.000 0.210 0.000 0.936 4 Q CA -0.455 55.435 55.803 0.145 0.000 0.909 4 Q CB 1.017 29.792 28.738 0.061 0.000 1.253 4 Q HN 0.304 8.614 8.270 0.067 0.000 0.440 5 H N 1.621 120.689 119.070 -0.003 0.000 3.037 5 H HA 0.267 4.818 4.556 -0.007 0.000 0.355 5 H C -2.097 173.231 175.328 0.001 0.000 1.263 5 H CA -0.579 55.466 56.048 -0.004 0.000 1.129 5 H CB 0.824 30.582 29.762 -0.005 0.000 1.861 5 H HN 0.301 8.650 8.280 0.114 0.000 0.546 6 L N -1.880 119.275 121.223 -0.113 0.000 2.323 6 L HA 0.385 4.738 4.340 -0.266 -0.173 0.265 6 L C -1.145 175.687 176.870 -0.063 0.000 1.012 6 L CA -0.886 53.862 54.840 -0.152 0.000 0.820 6 L CB 2.177 44.201 42.059 -0.057 0.000 1.334 6 L HN 0.112 8.361 8.230 0.032 0.000 0.427 7 C N 1.330 120.599 119.300 -0.050 0.000 2.982 7 C HA 0.080 4.547 4.460 0.012 0.000 0.372 7 C C -0.376 174.626 174.990 0.021 0.000 1.061 7 C CA -0.399 58.622 59.018 0.005 0.000 1.309 7 C CB 1.005 28.765 27.740 0.033 0.000 1.766 7 C HN 0.584 8.853 8.230 -0.069 -0.080 0.504 8 G N 8.016 116.841 108.800 0.041 0.000 3.265 8 G HA2 -0.283 3.753 3.960 0.127 0.000 0.488 8 G HA3 -0.283 3.717 3.960 0.067 0.000 0.488 8 G C -0.197 174.769 174.900 0.109 0.000 0.742 8 G CA 0.351 45.505 45.100 0.089 0.000 0.841 8 G HN 0.361 8.665 8.290 0.022 0.000 0.457 9 S N 2.313 118.123 115.700 0.182 0.000 4.083 9 S HA -0.548 3.997 4.470 0.125 0.000 0.252 9 S C 1.178 175.836 174.600 0.095 0.000 1.833 9 S CA 3.045 61.317 58.200 0.121 0.000 4.169 9 S CB -0.983 62.257 63.200 0.068 0.000 0.304 9 S HN 0.425 8.917 8.310 0.303 0.000 0.456 10 E N 1.024 121.252 120.200 0.047 0.000 2.169 10 E HA -0.396 3.959 4.350 0.008 0.000 0.202 10 E C 2.174 178.792 176.600 0.030 0.000 1.016 10 E CA 2.740 59.146 56.400 0.010 0.000 0.817 10 E CB -0.097 29.573 29.700 -0.050 0.000 0.736 10 E HN -0.294 8.055 8.360 0.035 0.032 0.462 11 L N -1.090 120.175 121.223 0.069 0.000 2.027 11 L HA -0.236 4.119 4.340 0.025 0.000 0.206 11 L C 1.682 178.634 176.870 0.136 0.000 1.074 11 L CA 2.875 57.766 54.840 0.086 0.000 0.745 11 L CB -0.362 41.765 42.059 0.113 0.000 0.898 11 L HN -0.274 7.989 8.230 0.080 0.015 0.433 12 V N -1.189 118.876 119.914 0.252 0.000 2.688 12 V HA -0.483 3.857 4.120 0.367 0.000 0.256 12 V C 2.239 178.439 176.094 0.177 0.000 1.084 12 V CA 3.269 65.719 62.300 0.250 0.000 1.103 12 V CB -0.771 31.108 31.823 0.092 0.000 0.688 12 V HN -0.595 7.707 8.190 0.303 0.070 0.480 13 E N -1.549 118.708 120.200 0.095 0.000 2.107 13 E HA -0.205 4.193 4.350 0.080 0.000 0.191 13 E C 2.024 178.640 176.600 0.026 0.000 0.982 13 E CA 2.802 59.238 56.400 0.061 0.000 0.809 13 E CB -0.346 29.373 29.700 0.032 0.000 0.756 13 E HN -0.352 7.905 8.360 0.088 0.156 0.459 14 A N -0.024 122.788 122.820 -0.012 0.000 1.877 14 A HA -0.206 4.093 4.320 -0.035 0.000 0.216 14 A C 2.159 179.666 177.584 -0.130 0.000 1.186 14 A CA 2.885 54.888 52.037 -0.057 0.000 0.620 14 A CB -0.757 18.204 19.000 -0.065 0.000 0.822 14 A HN -0.470 7.586 8.150 0.000 0.094 0.443 15 L N -2.982 118.066 121.223 -0.293 0.000 2.201 15 L HA -0.398 3.612 4.340 -0.550 0.000 0.212 15 L C 2.079 178.800 176.870 -0.248 0.000 1.105 15 L CA 3.128 57.519 54.840 -0.748 0.000 0.775 15 L CB -0.320 40.463 42.059 -2.127 0.000 0.913 15 L HN -0.363 7.724 8.230 -0.239 0.000 0.440 16 E N -1.047 119.240 120.200 0.146 0.000 2.268 16 E HA -0.326 4.369 4.350 0.576 0.000 0.195 16 E C 1.410 178.098 176.600 0.147 0.000 0.995 16 E CA 2.688 59.282 56.400 0.322 0.000 0.836 16 E CB 0.025 29.849 29.700 0.207 0.000 0.763 16 E HN -0.481 7.802 8.360 0.081 0.125 0.491 17 L N -1.966 119.293 121.223 0.060 0.000 2.130 17 L HA -0.160 4.206 4.340 0.043 0.000 0.200 17 L C 2.447 179.334 176.870 0.028 0.000 1.075 17 L CA 2.272 57.132 54.840 0.034 0.000 0.768 17 L CB -0.461 41.603 42.059 0.008 0.000 0.933 17 L HN -0.524 7.548 8.230 0.021 0.171 0.451 18 V N -1.230 118.683 119.914 -0.003 0.000 2.231 18 V HA -0.396 3.726 4.120 0.003 0.000 0.248 18 V C 1.892 178.015 176.094 0.048 0.000 1.054 18 V CA 2.891 65.192 62.300 0.001 0.000 1.015 18 V CB -1.163 30.635 31.823 -0.043 0.000 0.638 18 V HN -0.392 7.775 8.190 -0.039 0.000 0.444 19 C N -0.509 118.853 119.300 0.103 0.000 3.083 19 C HA -0.159 4.373 4.460 0.120 0.000 0.291 19 C C 1.320 176.380 174.990 0.118 0.000 1.277 19 C CA 2.396 61.510 59.018 0.160 0.000 1.748 19 C CB -0.130 27.818 27.740 0.346 0.000 2.149 19 C HN -0.069 8.214 8.230 0.090 0.000 0.480 20 G N -0.859 108.026 108.800 0.141 0.000 2.395 20 G HA2 -0.451 3.554 3.960 0.078 0.000 0.300 20 G HA3 -0.451 3.553 3.960 0.066 -0.005 0.300 20 G C -1.451 173.477 174.900 0.047 0.000 0.998 20 G CA 1.264 46.412 45.100 0.080 0.000 1.046 20 G HN 0.297 8.723 8.290 0.227 0.000 0.513 21 E N -2.852 117.372 120.200 0.040 0.000 2.586 21 E HA -0.049 4.306 4.350 0.010 0.000 0.225 21 E C -0.617 175.980 176.600 -0.004 0.000 1.064 21 E CA 0.485 56.895 56.400 0.017 0.000 1.695 21 E CB 0.557 30.272 29.700 0.024 0.000 2.917 21 E HN 0.019 8.410 8.360 0.053 0.000 1.096 22 R N -2.272 118.224 120.500 -0.008 0.000 2.840 22 R HA 0.338 4.646 4.340 -0.052 0.000 0.173 22 R C -0.042 176.196 176.300 -0.102 0.000 0.791 22 R CA 0.405 56.477 56.100 -0.047 0.000 1.069 22 R CB 2.103 32.382 30.300 -0.036 0.000 1.537 22 R HN 0.018 8.299 8.270 0.019 0.000 0.609 23 G N 0.217 108.958 108.800 -0.098 0.000 2.317 23 G HA2 -0.189 3.496 3.960 -0.457 0.000 0.445 23 G HA3 -0.189 3.549 3.960 -0.370 0.000 0.445 23 G C -1.823 172.946 174.900 -0.218 0.000 1.486 23 G CA -0.658 44.253 45.100 -0.316 0.000 0.991 23 G HN -0.598 7.689 8.290 -0.005 0.000 0.660 24 F N -1.007 118.930 119.950 -0.022 0.000 2.732 24 F HA 0.404 4.926 4.527 -0.008 0.000 0.394 24 F C 0.057 175.865 175.800 0.014 0.000 1.194 24 F CA -2.438 55.580 58.000 0.030 0.000 1.127 24 F CB 0.619 39.700 39.000 0.136 0.000 1.470 24 F HN -0.054 7.104 8.300 -1.903 0.000 0.505 25 F N -1.177 118.968 119.950 0.324 0.000 1.997 25 F HA -0.254 4.344 4.527 0.119 0.000 0.296 25 F C 0.235 176.191 175.800 0.260 0.000 1.160 25 F CA 2.508 60.636 58.000 0.213 0.000 1.176 25 F CB -0.237 38.884 39.000 0.202 0.000 0.964 25 F HN -0.232 8.591 8.300 0.872 0.000 0.484 26 Y N 1.290 121.883 120.300 0.488 0.000 2.815 26 Y HA -0.181 4.504 4.550 0.223 0.000 0.346 26 Y C -1.322 174.667 175.900 0.147 0.000 1.267 26 Y CA -0.068 58.226 58.100 0.322 0.000 1.604 26 Y CB -0.251 38.432 38.460 0.371 0.000 1.218 26 Y HN -0.429 8.356 8.280 0.842 0.000 0.527 27 E N 5.883 126.029 120.200 -0.090 0.000 2.731 27 E HA 0.177 4.195 4.350 -0.553 0.000 0.248 27 E C -2.135 174.299 176.600 -0.276 0.000 1.084 27 E CA -3.737 52.451 56.400 -0.352 0.000 0.776 27 E CB 0.221 29.772 29.700 -0.248 0.000 1.404 27 E HN -0.397 8.094 8.360 0.218 0.000 0.395 28 P HA -0.138 4.267 4.420 -0.025 0.000 0.222 28 P C -0.884 176.346 177.300 -0.116 0.000 1.147 28 P CA 0.903 63.887 63.100 -0.193 0.000 0.790 28 P CB 0.164 31.733 31.700 -0.219 0.000 0.780 29 K N 0.000 120.306 120.400 -0.157 0.000 0.000 29 K HA 0.000 4.275 4.320 -0.075 0.000 0.000 29 K CA 0.000 56.222 56.287 -0.108 0.000 0.000 29 K CB 0.000 32.445 32.500 -0.092 0.000 0.000 29 K HN 0.000 8.074 8.250 -0.229 0.039 0.000