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 1fu2_1_F 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 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.784 175.800 -0.027 0.000 0.967 1 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 1 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 2 V N 5.651 124.968 119.914 -0.996 0.000 2.403 2 V HA 0.196 4.315 4.120 -0.002 0.000 0.265 2 V C -0.424 175.472 176.094 -0.330 0.000 1.034 2 V CA 0.005 61.966 62.300 -0.566 0.000 1.036 2 V CB -0.131 31.345 31.823 -0.578 0.000 1.032 2 V HN 0.520 nan 8.190 nan 0.000 0.478 3 N N 7.591 126.235 118.700 -0.094 0.000 2.420 3 N HA 0.370 5.109 4.740 -0.002 0.000 0.249 3 N C -0.430 175.054 175.510 -0.044 0.000 1.033 3 N CA -0.162 52.892 53.050 0.007 0.000 0.944 3 N CB 1.388 39.885 38.487 0.017 0.000 1.113 3 N HN 0.808 nan 8.380 nan 0.000 0.502 4 Q N 0.857 120.631 119.800 -0.042 0.000 2.590 4 Q HA 0.329 4.668 4.340 -0.002 0.000 0.295 4 Q C -1.143 174.806 176.000 -0.085 0.000 0.973 4 Q CA -0.872 54.895 55.803 -0.060 0.000 0.768 4 Q CB 1.663 30.381 28.738 -0.035 0.000 1.479 4 Q HN 0.411 nan 8.270 nan 0.000 0.419 5 H N 1.868 120.933 119.070 -0.010 0.000 3.008 5 H HA 0.285 4.842 4.556 0.001 0.000 0.268 5 H C -0.440 174.877 175.328 -0.018 0.000 1.323 5 H CA -0.060 55.985 56.048 -0.005 0.000 1.401 5 H CB 0.028 29.782 29.762 -0.015 0.000 1.556 5 H HN 0.349 nan 8.280 nan 0.000 0.502 6 L N 1.788 123.070 121.223 0.098 0.000 2.334 6 L HA 0.571 4.910 4.340 -0.002 0.000 0.277 6 L C -0.069 176.873 176.870 0.120 0.000 1.075 6 L CA -0.459 54.437 54.840 0.092 0.000 0.804 6 L CB 1.073 43.203 42.059 0.118 0.000 1.174 6 L HN 0.353 nan 8.230 nan 0.000 0.438 7 C N 0.678 120.068 119.300 0.148 0.000 3.288 7 C HA 0.924 5.383 4.460 -0.002 0.000 0.318 7 C C 0.822 175.979 174.990 0.277 0.000 1.356 7 C CA -0.122 59.000 59.018 0.173 0.000 1.359 7 C CB 0.768 28.580 27.740 0.120 0.000 1.688 7 C HN 1.410 nan 8.230 nan 0.000 0.467 8 G N 1.505 110.410 108.800 0.175 0.000 2.552 8 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.265 8 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.265 8 G C 0.920 175.812 174.900 -0.013 0.000 1.234 8 G CA 0.879 46.037 45.100 0.097 0.000 0.944 8 G HN 2.128 nan 8.290 nan 0.000 0.568 9 S N -0.087 115.515 115.700 -0.164 0.000 2.603 9 S HA -0.007 4.462 4.470 -0.002 0.000 0.229 9 S C 1.583 176.055 174.600 -0.213 0.000 0.972 9 S CA 1.419 59.503 58.200 -0.194 0.000 0.935 9 S CB -0.492 62.569 63.200 -0.231 0.000 0.769 9 S HN 0.680 nan 8.310 nan 0.000 0.536 10 H N 0.810 119.888 119.070 0.013 0.000 2.512 10 H HA 0.171 4.727 4.556 -0.001 0.000 0.279 10 H C 1.782 177.127 175.328 0.028 0.000 0.999 10 H CA 1.367 57.427 56.048 0.020 0.000 1.283 10 H CB 0.037 29.814 29.762 0.025 0.000 1.421 10 H HN 0.627 nan 8.280 nan 0.000 0.554 11 L N -2.017 119.280 121.223 0.123 0.000 2.814 11 L HA 0.202 4.541 4.340 -0.002 0.000 0.182 11 L C 2.275 179.153 176.870 0.012 0.000 1.386 11 L CA 0.089 54.976 54.840 0.079 0.000 1.190 11 L CB -1.109 41.007 42.059 0.094 0.000 1.399 11 L HN -0.297 nan 8.230 nan 0.000 0.685 12 V N 1.292 121.201 119.914 -0.010 0.000 2.527 12 V HA -0.232 3.887 4.120 -0.002 0.000 0.255 12 V C 2.890 179.018 176.094 0.056 0.000 1.081 12 V CA 2.130 64.407 62.300 -0.038 0.000 1.092 12 V CB -0.914 30.932 31.823 0.039 0.000 0.673 12 V HN 0.618 nan 8.190 nan 0.000 0.470 13 E N 0.454 120.701 120.200 0.078 0.000 2.106 13 E HA -0.159 4.190 4.350 -0.002 0.000 0.192 13 E C 2.316 179.004 176.600 0.146 0.000 0.984 13 E CA 1.364 57.848 56.400 0.140 0.000 0.806 13 E CB -0.490 29.250 29.700 0.066 0.000 0.750 13 E HN 0.618 nan 8.360 nan 0.000 0.458 14 A N 1.646 124.507 122.820 0.070 0.000 2.019 14 A HA -0.083 4.236 4.320 -0.002 0.000 0.219 14 A C 2.359 179.957 177.584 0.024 0.000 1.164 14 A CA 0.717 52.802 52.037 0.080 0.000 0.644 14 A CB -0.648 18.422 19.000 0.115 0.000 0.805 14 A HN 0.135 nan 8.150 nan 0.000 0.449 15 L N -2.122 119.014 121.223 -0.145 0.000 1.989 15 L HA -0.216 4.123 4.340 -0.002 0.000 0.211 15 L C 2.532 179.389 176.870 -0.022 0.000 1.071 15 L CA 1.892 56.520 54.840 -0.353 0.000 0.749 15 L CB -0.738 40.520 42.059 -1.334 0.000 0.890 15 L HN 0.596 nan 8.230 nan 0.000 0.431 16 Y N 0.120 120.530 120.300 0.183 0.000 2.556 16 Y HA -0.225 4.324 4.550 -0.002 0.000 0.290 16 Y C 2.075 178.051 175.900 0.127 0.000 1.149 16 Y CA 0.880 59.152 58.100 0.286 0.000 1.329 16 Y CB 0.053 38.690 38.460 0.294 0.000 0.975 16 Y HN 0.079 nan 8.280 nan 0.000 0.561 17 L N -1.077 120.129 121.223 -0.028 0.000 2.127 17 L HA -0.028 4.311 4.340 -0.002 0.000 0.203 17 L C 1.894 178.693 176.870 -0.119 0.000 1.080 17 L CA 1.524 56.305 54.840 -0.098 0.000 0.768 17 L CB -0.385 41.695 42.059 0.035 0.000 0.924 17 L HN 0.117 nan 8.230 nan 0.000 0.444 18 V N -3.681 116.194 119.914 -0.065 0.000 3.212 18 V HA -0.034 4.085 4.120 -0.002 0.000 0.244 18 V C 2.258 178.302 176.094 -0.084 0.000 1.151 18 V CA 0.736 62.997 62.300 -0.066 0.000 1.119 18 V CB -0.490 31.297 31.823 -0.059 0.000 0.838 18 V HN 0.357 nan 8.190 nan 0.000 0.470 19 C N 1.170 120.428 119.300 -0.069 0.000 2.466 19 C HA 0.413 4.872 4.460 -0.002 0.000 0.283 19 C C 1.801 176.809 174.990 0.030 0.000 1.472 19 C CA 0.649 59.660 59.018 -0.011 0.000 1.765 19 C CB -1.887 25.881 27.740 0.045 0.000 1.724 19 C HN 0.910 nan 8.230 nan 0.000 0.560 20 G N 0.198 108.973 108.800 -0.041 0.000 2.645 20 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.239 20 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.239 20 G C 0.174 175.090 174.900 0.027 0.000 1.331 20 G CA 0.103 45.172 45.100 -0.052 0.000 0.890 20 G HN 0.485 nan 8.290 nan 0.000 0.572 21 E N 0.303 120.527 120.200 0.040 0.000 2.445 21 E HA 0.072 4.421 4.350 -0.002 0.000 0.189 21 E C 2.455 179.105 176.600 0.083 0.000 1.069 21 E CA 0.044 56.499 56.400 0.091 0.000 0.871 21 E CB 0.109 29.850 29.700 0.069 0.000 0.991 21 E HN 0.460 nan 8.360 nan 0.000 0.481 22 R N 0.190 120.739 120.500 0.082 0.000 2.051 22 R HA 0.115 4.454 4.340 -0.002 0.000 0.225 22 R C 1.137 177.487 176.300 0.082 0.000 1.155 22 R CA 0.938 57.084 56.100 0.076 0.000 0.945 22 R CB 0.089 30.437 30.300 0.080 0.000 0.840 22 R HN 0.133 nan 8.270 nan 0.000 0.432 23 G N -0.544 108.326 108.800 0.117 0.000 2.369 23 G HA2 0.268 4.227 3.960 -0.002 0.000 0.293 23 G HA3 0.268 4.227 3.960 -0.002 0.000 0.293 23 G C -1.587 173.421 174.900 0.179 0.000 1.301 23 G CA -0.605 44.532 45.100 0.062 0.000 0.913 23 G HN 0.270 nan 8.290 nan 0.000 0.540 24 F N -1.867 118.119 119.950 0.058 0.000 2.741 24 F HA 0.824 5.350 4.527 -0.001 0.000 0.311 24 F C -1.254 174.586 175.800 0.066 0.000 1.149 24 F CA -2.163 55.829 58.000 -0.012 0.000 0.930 24 F CB 0.929 39.848 39.000 -0.134 0.000 1.312 24 F HN 1.050 nan 8.300 nan 0.000 0.450 25 F N 0.963 121.137 119.950 0.374 0.000 2.508 25 F HA 0.731 5.257 4.527 -0.002 0.000 0.325 25 F C -1.652 174.356 175.800 0.347 0.000 1.090 25 F CA -1.766 56.389 58.000 0.258 0.000 0.945 25 F CB 1.366 40.448 39.000 0.137 0.000 1.156 25 F HN 0.703 nan 8.300 nan 0.000 0.463 26 Y N 2.994 123.489 120.300 0.325 0.000 2.356 26 Y HA 0.501 5.050 4.550 -0.002 0.000 0.334 26 Y C -0.313 175.725 175.900 0.231 0.000 0.958 26 Y CA -1.113 57.120 58.100 0.222 0.000 1.196 26 Y CB 1.316 39.890 38.460 0.191 0.000 1.137 26 Y HN 0.870 nan 8.280 nan 0.000 0.485 27 T N 6.209 120.551 114.554 -0.353 0.000 3.029 27 T HA 0.316 4.665 4.350 -0.002 0.000 0.346 27 T C -2.071 172.248 174.700 -0.635 0.000 1.211 27 T CA -2.030 59.845 62.100 -0.376 0.000 1.009 27 T CB 1.052 69.898 68.868 -0.037 0.000 1.084 27 T HN 0.566 nan 8.240 nan 0.000 0.536 28 P HA -0.010 nan 4.420 nan 0.000 0.221 28 P C 0.117 177.324 177.300 -0.154 0.000 1.150 28 P CA 0.504 63.325 63.100 -0.465 0.000 0.800 28 P CB 0.165 31.807 31.700 -0.097 0.000 0.787 29 K N 0.695 121.005 120.400 -0.150 0.000 2.402 29 K HA 0.165 4.484 4.320 -0.002 0.000 0.285 29 K C 0.781 177.354 176.600 -0.044 0.000 1.054 29 K CA 0.177 56.426 56.287 -0.063 0.000 1.001 29 K CB -0.041 32.427 32.500 -0.052 0.000 0.946 29 K HN -0.034 nan 8.250 nan 0.000 0.473 30 T N 0.000 114.543 114.554 -0.018 0.000 3.816 30 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 30 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 30 T CB 0.000 68.871 68.868 0.006 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658