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 1ben_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 4.512 4.527 -0.026 0.000 0.279 1 F C 0.000 175.781 175.800 -0.032 0.000 0.967 1 F CA 0.000 57.984 58.000 -0.027 0.000 1.383 1 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 2 V N 3.412 123.107 119.914 -0.365 0.000 2.872 2 V HA -0.047 3.983 4.120 -0.150 0.000 0.307 2 V C -1.299 174.793 176.094 -0.004 0.000 1.072 2 V CA 0.277 62.459 62.300 -0.197 0.000 1.148 2 V CB 0.635 32.269 31.823 -0.315 0.000 0.954 2 V HN 0.029 7.635 8.190 -0.973 0.000 0.490 3 N N 6.481 125.165 118.700 -0.027 0.000 2.898 3 N HA 0.241 4.988 4.740 0.012 0.000 0.245 3 N C -1.981 173.484 175.510 -0.076 0.000 1.185 3 N CA -0.286 52.751 53.050 -0.022 0.000 0.879 3 N CB 0.000 38.475 38.487 -0.021 0.000 1.157 3 N HN 0.337 8.684 8.380 -0.056 0.000 0.503 4 Q N 0.775 120.524 119.800 -0.085 0.000 2.565 4 Q HA 0.140 4.373 4.340 -0.178 0.000 0.294 4 Q C -1.445 174.475 176.000 -0.135 0.000 1.005 4 Q CA -1.057 54.670 55.803 -0.126 0.000 0.771 4 Q CB 2.123 30.820 28.738 -0.070 0.000 1.486 4 Q HN 0.097 8.341 8.270 -0.043 0.000 0.422 5 H N -0.337 118.735 119.070 0.004 0.000 2.803 5 H HA 0.120 4.691 4.556 0.026 0.000 0.330 5 H C -0.798 174.540 175.328 0.017 0.000 1.057 5 H CA 0.338 56.395 56.048 0.016 0.000 1.458 5 H CB 0.420 30.191 29.762 0.014 0.000 1.470 5 H HN 0.220 8.478 8.280 -0.036 0.000 0.560 6 L N 4.231 125.541 121.223 0.144 0.000 2.316 6 L HA 0.187 4.591 4.340 0.106 0.000 0.280 6 L C -1.077 175.871 176.870 0.130 0.000 1.006 6 L CA -0.681 54.229 54.840 0.118 0.000 0.836 6 L CB 0.843 42.964 42.059 0.104 0.000 1.221 6 L HN 0.271 8.589 8.230 0.147 0.000 0.418 7 C N 2.005 121.392 119.300 0.145 0.000 2.848 7 C HA 0.316 4.848 4.460 0.119 0.000 0.317 7 C C 0.172 175.227 174.990 0.109 0.000 1.260 7 C CA -1.159 57.935 59.018 0.127 0.000 1.656 7 C CB 3.524 31.331 27.740 0.112 0.000 2.174 7 C HN 0.461 8.791 8.230 0.167 0.000 0.479 8 G N 1.793 110.632 108.800 0.066 0.000 2.634 8 G HA2 -0.448 3.524 3.960 0.021 0.000 0.309 8 G HA3 -0.448 3.511 3.960 -0.001 0.000 0.309 8 G C 0.684 175.506 174.900 -0.130 0.000 1.265 8 G CA 1.561 46.656 45.100 -0.010 0.000 0.998 8 G HN 0.300 8.648 8.290 0.095 0.000 0.551 9 S N 2.653 118.223 115.700 -0.218 0.000 2.419 9 S HA -0.199 4.117 4.470 -0.257 0.000 0.233 9 S C 2.327 176.749 174.600 -0.297 0.000 1.016 9 S CA 2.994 61.019 58.200 -0.292 0.000 0.974 9 S CB -0.546 62.466 63.200 -0.312 0.000 0.786 9 S HN 0.185 8.373 8.310 -0.203 0.000 0.492 10 H N 2.270 121.301 119.070 -0.065 0.000 2.389 10 H HA -0.123 4.403 4.556 -0.050 0.000 0.299 10 H C 2.083 177.374 175.328 -0.061 0.000 1.081 10 H CA 2.730 58.748 56.048 -0.050 0.000 1.345 10 H CB -0.496 29.251 29.762 -0.024 0.000 1.393 10 H HN -0.424 7.614 8.280 -0.344 0.036 0.520 11 L N -0.265 120.972 121.223 0.023 0.000 2.056 11 L HA -0.178 4.175 4.340 0.021 0.000 0.207 11 L C 1.421 178.190 176.870 -0.167 0.000 1.078 11 L CA 2.562 57.383 54.840 -0.030 0.000 0.749 11 L CB -0.371 41.690 42.059 0.002 0.000 0.901 11 L HN -0.568 7.658 8.230 0.016 0.014 0.433 12 V N -2.632 117.109 119.914 -0.289 0.000 2.343 12 V HA -0.547 3.268 4.120 -0.509 0.000 0.247 12 V C 1.506 177.431 176.094 -0.281 0.000 1.051 12 V CA 4.442 66.514 62.300 -0.381 0.000 1.036 12 V CB -0.347 31.245 31.823 -0.385 0.000 0.654 12 V HN -0.674 7.351 8.190 -0.275 0.000 0.451 13 E N -0.668 119.447 120.200 -0.142 0.000 2.106 13 E HA -0.359 3.983 4.350 -0.014 0.000 0.192 13 E C 2.303 178.910 176.600 0.012 0.000 0.984 13 E CA 2.843 59.221 56.400 -0.036 0.000 0.806 13 E CB -0.651 29.044 29.700 -0.010 0.000 0.750 13 E HN -0.224 8.050 8.360 -0.142 0.000 0.458 14 A N 0.017 122.835 122.820 -0.002 0.000 1.877 14 A HA -0.239 4.175 4.320 0.157 0.000 0.216 14 A C 2.226 179.773 177.584 -0.061 0.000 1.186 14 A CA 3.094 55.173 52.037 0.070 0.000 0.620 14 A CB -0.798 18.284 19.000 0.136 0.000 0.822 14 A HN -0.322 7.815 8.150 -0.023 0.000 0.443 15 L N -2.079 118.980 121.223 -0.273 0.000 2.083 15 L HA -0.381 3.759 4.340 -0.333 0.000 0.209 15 L C 2.264 178.873 176.870 -0.436 0.000 1.083 15 L CA 3.021 57.566 54.840 -0.492 0.000 0.752 15 L CB -0.433 41.026 42.059 -0.999 0.000 0.899 15 L HN -0.311 7.745 8.230 -0.289 0.000 0.433 16 Y N -0.072 119.947 120.300 -0.467 0.000 2.224 16 Y HA -0.421 4.202 4.550 0.122 0.000 0.289 16 Y C 1.781 177.682 175.900 0.001 0.000 1.146 16 Y CA 3.449 61.505 58.100 -0.073 0.000 1.182 16 Y CB 0.066 38.539 38.460 0.021 0.000 0.983 16 Y HN -0.311 7.800 8.280 -0.282 0.000 0.524 17 L N -1.859 119.372 121.223 0.012 0.000 2.005 17 L HA -0.322 3.982 4.340 -0.059 0.000 0.207 17 L C 1.436 178.281 176.870 -0.043 0.000 1.072 17 L CA 2.821 57.656 54.840 -0.008 0.000 0.744 17 L CB -0.085 42.037 42.059 0.105 0.000 0.895 17 L HN -0.585 7.695 8.230 0.084 0.000 0.433 18 V N -2.826 117.058 119.914 -0.049 0.000 2.427 18 V HA -0.349 3.727 4.120 -0.073 0.000 0.248 18 V C 1.758 177.799 176.094 -0.087 0.000 1.051 18 V CA 3.688 65.931 62.300 -0.094 0.000 1.048 18 V CB 0.555 32.261 31.823 -0.194 0.000 0.666 18 V HN -0.282 7.884 8.190 -0.039 0.000 0.456 19 C N -2.112 117.144 119.300 -0.073 0.000 2.495 19 C HA -0.064 4.382 4.460 -0.023 0.000 0.275 19 C C 0.420 175.394 174.990 -0.027 0.000 1.392 19 C CA 0.631 59.638 59.018 -0.018 0.000 1.766 19 C CB -1.666 26.123 27.740 0.081 0.000 1.933 19 C HN -0.288 7.888 8.230 -0.089 0.000 0.519 20 G N 0.369 109.114 108.800 -0.093 0.000 2.634 20 G HA2 -0.488 3.346 3.960 -0.209 0.000 0.309 20 G HA3 -0.488 3.418 3.960 -0.089 0.000 0.309 20 G C -0.065 174.787 174.900 -0.080 0.000 1.265 20 G CA 1.587 46.614 45.100 -0.123 0.000 0.998 20 G HN -0.810 7.370 8.290 -0.128 0.033 0.551 21 E N 2.165 122.336 120.200 -0.048 0.000 2.265 21 E HA -0.269 4.066 4.350 -0.025 0.000 0.196 21 E C 1.923 178.527 176.600 0.006 0.000 0.996 21 E CA 1.910 58.298 56.400 -0.020 0.000 0.832 21 E CB -0.374 29.318 29.700 -0.013 0.000 0.756 21 E HN 0.304 8.635 8.360 -0.048 0.000 0.491 22 R N -2.120 118.390 120.500 0.016 0.000 2.096 22 R HA -0.202 4.159 4.340 0.034 0.000 0.235 22 R C 0.703 177.042 176.300 0.064 0.000 1.127 22 R CA 0.908 57.033 56.100 0.040 0.000 0.968 22 R CB 0.438 30.768 30.300 0.050 0.000 0.861 22 R HN -0.587 7.644 8.270 0.006 0.043 0.440 23 G N -2.089 106.764 108.800 0.089 0.000 2.760 23 G HA2 -0.332 3.727 3.960 0.165 0.000 0.246 23 G HA3 -0.332 3.649 3.960 0.035 0.000 0.246 23 G C -1.905 173.131 174.900 0.227 0.000 1.359 23 G CA -0.473 44.692 45.100 0.109 0.000 0.861 23 G HN -0.661 7.665 8.290 0.082 0.013 0.541 24 F N -4.636 115.371 119.950 0.094 0.000 2.779 24 F HA 0.347 4.914 4.527 0.067 0.000 0.316 24 F C -1.901 174.005 175.800 0.178 0.000 1.164 24 F CA -1.258 56.786 58.000 0.074 0.000 0.924 24 F CB 1.325 40.320 39.000 -0.007 0.000 1.348 24 F HN -0.370 7.719 8.300 -0.351 0.000 0.467 25 F N -0.935 119.195 119.950 0.299 0.000 2.520 25 F HA 0.351 4.920 4.527 0.070 0.000 0.322 25 F C -1.673 174.368 175.800 0.402 0.000 1.103 25 F CA -1.493 56.626 58.000 0.199 0.000 0.926 25 F CB 1.939 40.995 39.000 0.093 0.000 1.154 25 F HN -0.198 8.093 8.300 -0.015 0.000 0.453 26 Y N 6.042 126.535 120.300 0.322 0.000 2.464 26 Y HA 0.180 4.826 4.550 0.161 0.000 0.326 26 Y C -1.151 174.873 175.900 0.207 0.000 0.969 26 Y CA -0.916 57.328 58.100 0.240 0.000 1.270 26 Y CB 0.448 39.083 38.460 0.291 0.000 1.103 26 Y HN 0.282 8.842 8.280 0.466 0.000 0.491 27 T N 6.777 121.205 114.554 -0.211 0.000 3.141 27 T HA 0.431 4.665 4.350 -0.193 0.000 0.377 27 T C -1.880 172.644 174.700 -0.294 0.000 1.258 27 T CA -4.049 57.948 62.100 -0.171 0.000 1.263 27 T CB 0.457 69.374 68.868 0.083 0.000 1.066 27 T HN -0.015 8.156 8.240 -0.114 0.000 0.546 28 P HA -0.079 4.167 4.420 -0.290 0.000 0.223 28 P C -0.062 177.161 177.300 -0.127 0.000 1.151 28 P CA 0.793 63.696 63.100 -0.329 0.000 0.787 28 P CB 0.183 31.697 31.700 -0.311 0.000 0.788 29 K N -1.045 119.299 120.400 -0.093 0.000 2.805 29 K HA 0.207 4.507 4.320 -0.034 0.000 0.227 29 K C -0.818 175.765 176.600 -0.028 0.000 1.207 29 K CA -0.685 55.577 56.287 -0.042 0.000 1.153 29 K CB -1.621 30.862 32.500 -0.027 0.000 1.688 29 K HN 0.024 8.163 8.250 -0.111 0.044 0.467 30 T N 0.000 114.540 114.554 -0.023 0.000 3.816 30 T HA 0.000 4.351 4.350 0.001 0.000 0.228 30 T CA 0.000 62.101 62.100 0.001 0.000 1.349 30 T CB 0.000 68.883 68.868 0.025 0.000 0.612 30 T HN 0.000 8.163 8.240 -0.031 0.058 0.658