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 2hiu_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 F HA 0.000 4.486 4.527 -0.068 0.000 0.279 1 F C 0.000 175.776 175.800 -0.041 0.000 0.967 1 F CA 0.000 57.967 58.000 -0.054 0.000 1.383 1 F CB 0.000 38.969 39.000 -0.052 0.000 1.145 2 V N 4.913 124.797 119.914 -0.050 0.000 2.852 2 V HA 0.106 3.870 4.120 -0.594 0.000 0.300 2 V C -2.198 173.838 176.094 -0.097 0.000 1.205 2 V CA -1.006 61.127 62.300 -0.278 0.000 0.940 2 V CB 2.819 34.559 31.823 -0.138 0.000 1.047 2 V HN 0.167 8.504 8.190 0.244 0.000 0.429 3 N N 4.936 123.554 118.700 -0.138 0.000 2.412 3 N HA 0.028 4.772 4.740 0.006 0.000 0.279 3 N C -0.962 174.499 175.510 -0.082 0.000 1.287 3 N CA 0.781 53.797 53.050 -0.055 0.000 0.948 3 N CB -0.083 38.363 38.487 -0.069 0.000 1.255 3 N HN 0.165 8.390 8.380 -0.258 0.000 0.485 4 Q N 2.319 122.068 119.800 -0.084 0.000 2.833 4 Q HA 0.152 4.344 4.340 -0.246 0.000 0.340 4 Q C -1.586 174.290 176.000 -0.206 0.000 0.800 4 Q CA -0.971 54.752 55.803 -0.133 0.000 0.821 4 Q CB 2.905 31.673 28.738 0.051 0.000 1.340 4 Q HN 0.177 8.419 8.270 -0.046 0.000 0.515 5 H N -0.010 119.087 119.070 0.045 0.000 2.525 5 H HA 0.310 4.882 4.556 0.027 0.000 0.339 5 H C -0.364 175.014 175.328 0.083 0.000 1.109 5 H CA -0.305 55.765 56.048 0.036 0.000 1.352 5 H CB 1.004 30.768 29.762 0.004 0.000 1.461 5 H HN 0.189 8.654 8.280 0.308 0.000 0.533 6 L N 1.839 123.161 121.223 0.165 0.000 3.209 6 L HA 0.339 4.911 4.340 0.387 0.000 0.279 6 L C -0.153 176.798 176.870 0.136 0.000 1.301 6 L CA -1.320 53.643 54.840 0.205 0.000 1.004 6 L CB 0.479 42.599 42.059 0.102 0.000 1.402 6 L HN 0.205 8.504 8.230 0.115 0.000 0.577 7 C N 1.487 120.825 119.300 0.062 0.000 1.492 7 C HA -0.424 4.065 4.460 0.048 0.000 0.451 7 C C 2.569 177.602 174.990 0.072 0.000 1.479 7 C CA 1.520 60.560 59.018 0.036 0.000 1.641 7 C CB -0.266 27.456 27.740 -0.029 0.000 2.985 7 C HN 0.122 8.386 8.230 0.057 0.000 0.561 8 G N 5.522 114.380 108.800 0.096 0.000 2.985 8 G HA2 -0.430 3.646 3.960 0.195 0.000 0.304 8 G HA3 -0.430 3.637 3.960 0.180 0.000 0.304 8 G C 0.821 175.803 174.900 0.136 0.000 1.164 8 G CA 2.765 47.959 45.100 0.157 0.000 0.988 8 G HN 0.678 9.026 8.290 0.097 0.000 0.737 9 S N 1.977 117.754 115.700 0.127 0.000 2.400 9 S HA -0.281 4.271 4.470 0.136 0.000 0.232 9 S C 2.389 177.121 174.600 0.219 0.000 1.025 9 S CA 3.319 61.609 58.200 0.151 0.000 0.993 9 S CB -0.524 62.753 63.200 0.129 0.000 0.808 9 S HN 0.122 8.491 8.310 0.098 0.000 0.478 10 H N 2.976 122.061 119.070 0.026 0.000 2.415 10 H HA -0.097 4.479 4.556 0.033 0.000 0.297 10 H C 2.554 177.867 175.328 -0.026 0.000 1.048 10 H CA 2.446 58.504 56.048 0.017 0.000 1.365 10 H CB 0.866 30.642 29.762 0.023 0.000 1.421 10 H HN 0.499 8.789 8.280 0.248 0.139 0.533 11 L N 0.018 121.274 121.223 0.055 0.000 1.994 11 L HA -0.403 3.844 4.340 -0.155 0.000 0.208 11 L C 1.641 178.371 176.870 -0.233 0.000 1.071 11 L CA 3.693 58.438 54.840 -0.159 0.000 0.745 11 L CB -0.179 41.713 42.059 -0.277 0.000 0.892 11 L HN 0.643 8.701 8.230 0.105 0.235 0.431 12 V N -1.686 118.147 119.914 -0.135 0.000 2.546 12 V HA -0.477 3.519 4.120 -0.207 0.000 0.254 12 V C 1.650 177.792 176.094 0.079 0.000 1.076 12 V CA 4.601 66.876 62.300 -0.042 0.000 1.087 12 V CB -0.258 31.648 31.823 0.139 0.000 0.674 12 V HN 0.737 8.778 8.190 -0.036 0.127 0.470 13 E N -1.823 118.430 120.200 0.088 0.000 2.447 13 E HA -0.063 4.573 4.350 0.476 0.000 0.195 13 E C 0.320 176.978 176.600 0.097 0.000 1.028 13 E CA 1.888 58.418 56.400 0.217 0.000 0.876 13 E CB -0.503 29.257 29.700 0.100 0.000 0.885 13 E HN -0.647 7.592 8.360 0.048 0.150 0.500 14 A N -0.967 121.825 122.820 -0.047 0.000 2.197 14 A HA 0.185 4.427 4.320 -0.130 0.000 0.210 14 A C 1.343 178.815 177.584 -0.187 0.000 1.180 14 A CA 1.834 53.797 52.037 -0.123 0.000 0.846 14 A CB 0.236 19.172 19.000 -0.105 0.000 0.884 14 A HN 0.107 8.015 8.150 -0.068 0.201 0.487 15 L N -0.982 120.103 121.223 -0.231 0.000 2.416 15 L HA -0.009 4.151 4.340 -0.300 0.000 0.216 15 L C 0.309 177.074 176.870 -0.175 0.000 1.098 15 L CA 2.196 56.828 54.840 -0.346 0.000 0.840 15 L CB -0.064 41.578 42.059 -0.694 0.000 0.981 15 L HN 0.563 8.535 8.230 -0.205 0.135 0.462 16 Y N -1.521 118.726 120.300 -0.088 0.000 2.269 16 Y HA -0.178 4.589 4.550 0.287 -0.044 0.294 16 Y C 0.675 176.601 175.900 0.043 0.000 1.120 16 Y CA 2.258 60.428 58.100 0.117 0.000 1.159 16 Y CB -0.235 38.316 38.460 0.151 0.000 1.024 16 Y HN -0.732 7.608 8.280 0.099 0.000 0.532 17 L N -2.709 117.875 121.223 -1.065 0.000 2.131 17 L HA -0.205 3.239 4.340 -1.494 0.000 0.210 17 L C 1.680 178.263 176.870 -0.478 0.000 1.092 17 L CA 2.348 56.566 54.840 -1.038 0.000 0.759 17 L CB -1.401 40.294 42.059 -0.606 0.000 0.903 17 L HN -0.632 7.238 8.230 -0.601 0.000 0.435 18 V N -2.142 117.580 119.914 -0.320 0.000 2.992 18 V HA -0.060 3.924 4.120 -0.226 0.000 0.250 18 V C -0.595 175.425 176.094 -0.123 0.000 1.090 18 V CA 0.796 62.969 62.300 -0.212 0.000 1.101 18 V CB 1.454 33.161 31.823 -0.194 0.000 0.743 18 V HN -0.614 7.288 8.190 -0.307 0.103 0.468 19 C N -1.198 118.065 119.300 -0.061 0.000 3.104 19 C HA 0.272 4.754 4.460 0.038 0.000 0.206 19 C C -0.096 175.037 174.990 0.239 0.000 1.429 19 C CA -0.985 58.076 59.018 0.072 0.000 1.105 19 C CB -0.327 27.468 27.740 0.092 0.000 1.904 19 C HN -0.215 7.751 8.230 -0.089 0.211 0.626 20 G N 0.920 109.836 108.800 0.195 0.000 2.624 20 G HA2 -0.061 4.210 3.960 0.519 0.000 0.216 20 G HA3 -0.061 4.227 3.960 0.494 -0.032 0.216 20 G C 0.951 175.974 174.900 0.205 0.000 1.274 20 G CA 1.077 46.395 45.100 0.363 0.000 0.856 20 G HN 0.088 8.412 8.290 0.056 0.000 0.555 21 E N 0.889 121.177 120.200 0.148 0.000 2.284 21 E HA -0.333 4.060 4.350 0.071 0.000 0.200 21 E C 1.757 178.391 176.600 0.057 0.000 1.008 21 E CA 2.793 59.241 56.400 0.081 0.000 0.829 21 E CB -0.587 29.150 29.700 0.061 0.000 0.744 21 E HN 0.277 8.729 8.360 0.154 0.000 0.491 22 R N -4.665 115.882 120.500 0.077 0.000 2.240 22 R HA -0.035 4.330 4.340 0.042 0.000 0.203 22 R C 0.617 176.955 176.300 0.062 0.000 1.011 22 R CA -0.013 56.127 56.100 0.066 0.000 1.007 22 R CB 0.264 30.612 30.300 0.081 0.000 0.911 22 R HN -0.151 8.129 8.270 0.100 0.050 0.468 23 G N -0.144 108.687 108.800 0.052 0.000 2.888 23 G HA2 -0.273 3.493 3.960 -0.347 0.000 0.441 23 G HA3 -0.273 3.607 3.960 -0.133 0.000 0.441 23 G C -1.622 173.294 174.900 0.027 0.000 1.461 23 G CA -0.018 45.005 45.100 -0.129 0.000 0.897 23 G HN -0.278 7.863 8.290 0.096 0.207 0.547 24 F N -3.429 116.613 119.950 0.152 0.000 3.485 24 F HA 0.144 4.771 4.527 0.166 0.000 0.328 24 F C -2.358 173.648 175.800 0.343 0.000 1.111 24 F CA -1.565 56.554 58.000 0.198 0.000 0.847 24 F CB 0.949 40.049 39.000 0.166 0.000 1.558 24 F HN -0.343 7.510 8.300 -0.746 0.000 0.491 25 F N 1.498 121.824 119.950 0.626 0.000 3.483 25 F HA 0.125 4.901 4.527 0.415 0.000 0.393 25 F C -2.440 173.582 175.800 0.370 0.000 1.240 25 F CA -0.678 57.569 58.000 0.412 0.000 1.320 25 F CB 1.105 40.215 39.000 0.184 0.000 1.965 25 F HN -0.129 8.645 8.300 0.790 0.000 0.715 26 Y N 5.177 125.453 120.300 -0.040 0.000 2.338 26 Y HA 0.410 4.870 4.550 -0.151 0.000 0.328 26 Y C -1.274 174.469 175.900 -0.262 0.000 0.965 26 Y CA -1.641 56.359 58.100 -0.166 0.000 1.208 26 Y CB 1.038 39.414 38.460 -0.140 0.000 1.132 26 Y HN -0.135 8.415 8.280 0.451 0.000 0.469 27 T N 3.142 117.351 114.554 -0.576 0.000 4.047 27 T HA 0.194 4.119 4.350 -0.709 0.000 0.286 27 T C -1.970 172.562 174.700 -0.281 0.000 0.945 27 T CA -1.308 60.451 62.100 -0.568 0.000 1.079 27 T CB -0.814 67.679 68.868 -0.624 0.000 1.094 27 T HN 0.274 8.293 8.240 -0.368 0.000 0.492 28 P HA 0.414 4.796 4.420 -0.063 0.000 0.274 28 P C -1.359 175.908 177.300 -0.054 0.000 1.237 28 P CA -0.325 62.735 63.100 -0.066 0.000 0.793 28 P CB 1.400 33.095 31.700 -0.008 0.000 0.977 29 K N 0.985 121.365 120.400 -0.033 0.000 3.218 29 K HA 0.197 4.506 4.320 -0.019 0.000 0.187 29 K C -1.104 175.490 176.600 -0.010 0.000 1.186 29 K CA -0.244 56.029 56.287 -0.024 0.000 0.827 29 K CB 0.849 33.327 32.500 -0.036 0.000 1.083 29 K HN 0.473 8.708 8.250 -0.025 0.000 0.583 30 T N 0.000 114.553 114.554 -0.002 0.000 3.816 30 T HA 0.000 4.350 4.350 0.001 0.000 0.228 30 T CA 0.000 62.101 62.100 0.002 0.000 1.349 30 T CB 0.000 68.872 68.868 0.006 0.000 0.612 30 T HN 0.000 8.241 8.240 0.001 0.000 0.658