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 2omg_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTP 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 0.000 175.854 175.800 0.090 0.000 0.967 1 F CA 0.000 58.038 58.000 0.064 0.000 1.383 1 F CB 0.000 39.030 39.000 0.050 0.000 1.145 2 V N 1.265 121.316 119.914 0.228 0.000 2.307 2 V HA -0.225 3.894 4.120 -0.002 0.000 0.245 2 V C 2.088 178.282 176.094 0.167 0.000 1.045 2 V CA 2.404 64.810 62.300 0.176 0.000 1.024 2 V CB -0.586 31.304 31.823 0.112 0.000 0.651 2 V HN 0.319 nan 8.190 nan 0.000 0.449 3 N N 0.180 118.941 118.700 0.102 0.000 2.094 3 N HA -0.216 4.523 4.740 -0.002 0.000 0.191 3 N C 1.930 177.492 175.510 0.087 0.000 1.023 3 N CA 1.551 54.645 53.050 0.074 0.000 0.857 3 N CB -0.353 38.149 38.487 0.025 0.000 1.013 3 N HN 0.607 nan 8.380 nan 0.000 0.426 4 Q N -0.716 119.142 119.800 0.097 0.000 2.084 4 Q HA -0.164 4.175 4.340 -0.002 0.000 0.202 4 Q C 1.819 177.905 176.000 0.143 0.000 0.978 4 Q CA 1.325 57.193 55.803 0.108 0.000 0.844 4 Q CB -0.218 28.593 28.738 0.122 0.000 0.898 4 Q HN 0.566 nan 8.270 nan 0.000 0.426 5 H N 0.693 119.836 119.070 0.121 0.000 2.321 5 H HA -0.087 4.468 4.556 -0.002 0.000 0.300 5 H C 1.838 177.220 175.328 0.089 0.000 1.087 5 H CA 1.562 57.677 56.048 0.111 0.000 1.319 5 H CB -0.068 29.756 29.762 0.103 0.000 1.379 5 H HN 0.103 nan 8.280 nan 0.000 0.501 6 L N -0.862 120.450 121.223 0.149 0.000 2.017 6 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 6 L C 2.983 179.932 176.870 0.131 0.000 1.073 6 L CA 1.222 56.141 54.840 0.132 0.000 0.745 6 L CB -0.822 41.332 42.059 0.158 0.000 0.894 6 L HN 0.493 nan 8.230 nan 0.000 0.432 7 C N 0.744 120.101 119.300 0.094 0.000 2.413 7 C HA -0.132 4.327 4.460 -0.002 0.000 0.276 7 C C 2.935 177.960 174.990 0.059 0.000 1.236 7 C CA 1.057 60.124 59.018 0.082 0.000 1.735 7 C CB -1.314 26.454 27.740 0.048 0.000 2.031 7 C HN 0.656 nan 8.230 nan 0.000 0.474 8 G N -0.652 108.147 108.800 -0.003 0.000 2.442 8 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.219 8 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.219 8 G C 1.927 176.711 174.900 -0.193 0.000 1.141 8 G CA 1.314 46.376 45.100 -0.063 0.000 0.763 8 G HN 0.630 nan 8.290 nan 0.000 0.554 9 S N -0.268 115.297 115.700 -0.225 0.000 2.359 9 S HA -0.168 4.301 4.470 -0.002 0.000 0.224 9 S C 2.166 176.619 174.600 -0.245 0.000 1.035 9 S CA 1.510 59.546 58.200 -0.273 0.000 1.018 9 S CB -0.498 62.536 63.200 -0.278 0.000 0.876 9 S HN 0.598 nan 8.310 nan 0.000 0.448 10 H N 0.629 119.637 119.070 -0.103 0.000 2.389 10 H HA 0.063 4.618 4.556 -0.001 0.000 0.299 10 H C 2.225 177.503 175.328 -0.083 0.000 1.081 10 H CA 1.438 57.442 56.048 -0.073 0.000 1.345 10 H CB -0.299 29.435 29.762 -0.047 0.000 1.393 10 H HN 0.371 nan 8.280 nan 0.000 0.520 11 L N 0.788 122.024 121.223 0.021 0.000 2.046 11 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 11 L C 2.840 179.636 176.870 -0.122 0.000 1.077 11 L CA 1.210 56.033 54.840 -0.028 0.000 0.747 11 L CB -0.387 41.681 42.059 0.014 0.000 0.896 11 L HN 0.167 nan 8.230 nan 0.000 0.432 12 V N -3.049 116.751 119.914 -0.190 0.000 2.515 12 V HA -0.179 3.940 4.120 -0.002 0.000 0.250 12 V C 2.312 178.319 176.094 -0.145 0.000 1.058 12 V CA 1.727 63.892 62.300 -0.225 0.000 1.064 12 V CB -0.560 31.124 31.823 -0.231 0.000 0.675 12 V HN 0.367 nan 8.190 nan 0.000 0.461 13 E N 1.760 121.900 120.200 -0.100 0.000 2.072 13 E HA -0.066 4.283 4.350 -0.002 0.000 0.191 13 E C 2.122 178.727 176.600 0.008 0.000 0.985 13 E CA 1.883 58.269 56.400 -0.023 0.000 0.801 13 E CB -0.673 28.994 29.700 -0.055 0.000 0.750 13 E HN 0.668 nan 8.360 nan 0.000 0.452 14 A N 0.484 123.278 122.820 -0.044 0.000 1.902 14 A HA -0.122 4.197 4.320 -0.002 0.000 0.217 14 A C 2.326 179.832 177.584 -0.130 0.000 1.181 14 A CA 1.431 53.437 52.037 -0.052 0.000 0.623 14 A CB -0.776 18.199 19.000 -0.042 0.000 0.818 14 A HN 0.339 nan 8.150 nan 0.000 0.443 15 L N -2.044 119.009 121.223 -0.283 0.000 2.046 15 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 15 L C 2.587 179.183 176.870 -0.457 0.000 1.077 15 L CA 1.847 56.368 54.840 -0.531 0.000 0.747 15 L CB -0.716 40.685 42.059 -1.097 0.000 0.896 15 L HN 0.597 nan 8.230 nan 0.000 0.432 16 Y N 0.832 120.891 120.300 -0.402 0.000 2.114 16 Y HA -0.296 4.253 4.550 -0.001 0.000 0.282 16 Y C 2.284 178.185 175.900 0.001 0.000 1.165 16 Y CA 1.727 59.839 58.100 0.019 0.000 1.148 16 Y CB -0.264 38.257 38.460 0.102 0.000 0.972 16 Y HN 0.012 nan 8.280 nan 0.000 0.504 17 L N -1.535 119.633 121.223 -0.091 0.000 2.072 17 L HA -0.168 4.171 4.340 -0.002 0.000 0.205 17 L C 2.358 179.143 176.870 -0.141 0.000 1.079 17 L CA 0.972 55.721 54.840 -0.153 0.000 0.752 17 L CB -0.713 41.327 42.059 -0.032 0.000 0.906 17 L HN 0.076 nan 8.230 nan 0.000 0.436 18 V N -1.080 118.769 119.914 -0.109 0.000 2.427 18 V HA -0.260 3.859 4.120 -0.002 0.000 0.248 18 V C 2.362 178.412 176.094 -0.073 0.000 1.051 18 V CA 1.613 63.864 62.300 -0.082 0.000 1.048 18 V CB -0.248 31.532 31.823 -0.073 0.000 0.666 18 V HN 0.556 nan 8.190 nan 0.000 0.456 19 C N -0.594 118.661 119.300 -0.075 0.000 2.485 19 C HA 0.439 4.898 4.460 -0.002 0.000 0.277 19 C C 1.963 176.938 174.990 -0.025 0.000 1.376 19 C CA 0.059 59.072 59.018 -0.009 0.000 1.759 19 C CB -1.132 26.663 27.740 0.093 0.000 1.970 19 C HN 0.805 nan 8.230 nan 0.000 0.509 20 G N 2.023 110.758 108.800 -0.108 0.000 2.583 20 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.292 20 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.292 20 G C 0.880 175.728 174.900 -0.088 0.000 1.203 20 G CA 0.710 45.722 45.100 -0.148 0.000 0.987 20 G HN 0.602 nan 8.290 nan 0.000 0.554 21 E N 0.805 120.971 120.200 -0.057 0.000 2.338 21 E HA -0.061 4.288 4.350 -0.002 0.000 0.197 21 E C 2.307 178.902 176.600 -0.009 0.000 1.007 21 E CA 1.190 57.573 56.400 -0.029 0.000 0.849 21 E CB -0.145 29.541 29.700 -0.023 0.000 0.774 21 E HN 0.640 nan 8.360 nan 0.000 0.506 22 R N 0.991 121.493 120.500 0.004 0.000 2.148 22 R HA 0.081 4.420 4.340 -0.002 0.000 0.223 22 R C 1.264 177.580 176.300 0.028 0.000 1.088 22 R CA 0.538 56.650 56.100 0.020 0.000 0.985 22 R CB -0.304 30.017 30.300 0.035 0.000 0.880 22 R HN 0.295 nan 8.270 nan 0.000 0.451 23 G N 1.037 109.877 108.800 0.066 0.000 2.698 23 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.233 23 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.233 23 G C -0.374 174.651 174.900 0.209 0.000 1.352 23 G CA -0.014 45.138 45.100 0.087 0.000 0.879 23 G HN 0.374 nan 8.290 nan 0.000 0.567 24 F N -3.603 116.309 119.950 -0.064 0.000 2.703 24 F HA 0.747 5.273 4.527 -0.001 0.000 0.308 24 F C -1.064 174.676 175.800 -0.100 0.000 1.126 24 F CA -2.237 55.756 58.000 -0.011 0.000 0.959 24 F CB 0.599 39.639 39.000 0.067 0.000 1.297 24 F HN 0.535 nan 8.300 nan 0.000 0.441 25 F N 2.287 122.332 119.950 0.159 0.000 2.394 25 F HA 0.447 4.972 4.527 -0.003 0.000 0.340 25 F C -0.630 175.361 175.800 0.317 0.000 1.105 25 F CA -0.608 57.456 58.000 0.107 0.000 1.124 25 F CB 1.276 40.316 39.000 0.067 0.000 1.145 25 F HN 0.596 nan 8.300 nan 0.000 0.505 26 Y N 2.792 123.290 120.300 0.331 0.000 2.356 26 Y HA 0.457 5.006 4.550 -0.003 0.000 0.334 26 Y C -0.349 175.679 175.900 0.213 0.000 0.958 26 Y CA -0.993 57.292 58.100 0.308 0.000 1.196 26 Y CB 1.065 39.715 38.460 0.317 0.000 1.137 26 Y HN 0.586 nan 8.280 nan 0.000 0.485 27 T N 6.065 120.425 114.554 -0.322 0.000 3.068 27 T HA 0.505 4.854 4.350 -0.002 0.000 0.364 27 T C -2.353 172.127 174.700 -0.366 0.000 1.161 27 T CA -1.264 60.695 62.100 -0.234 0.000 1.155 27 T CB 0.497 69.314 68.868 -0.085 0.000 1.060 27 T HN 0.524 nan 8.240 nan 0.000 0.513 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 62.926 63.100 -0.290 0.000 0.800 28 P CB 0.000 31.588 31.700 -0.186 0.000 0.726