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 1alg_1_A DATA FIRST_RESID 1 DATA SEQUENCE QGLGCDEMLQ GFAVAVKMGA TKAD 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 Q HA 0.000 4.330 4.340 -0.017 0.000 0.214 1 Q C 0.000 175.988 176.000 -0.021 0.000 1.003 1 Q CA 0.000 55.792 55.803 -0.019 0.000 1.022 1 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 2 G N 0.168 108.953 108.800 -0.024 0.000 2.683 2 G HA2 0.345 4.290 3.960 -0.024 0.000 0.149 2 G HA3 0.345 4.294 3.960 -0.018 0.000 0.149 2 G C -1.766 173.113 174.900 -0.035 0.000 1.467 2 G CA 1.042 46.127 45.100 -0.025 0.000 0.806 2 G HN 0.500 9.153 8.290 -0.026 -0.379 0.709 3 L N 2.139 123.344 121.223 -0.030 0.000 2.559 3 L HA 0.295 4.595 4.340 -0.067 0.000 0.276 3 L C -0.723 176.131 176.870 -0.026 0.000 1.457 3 L CA -0.489 54.326 54.840 -0.040 0.000 0.708 3 L CB 1.024 43.067 42.059 -0.026 0.000 0.987 3 L HN -0.080 8.137 8.230 -0.021 0.000 0.518 4 G N 0.105 108.888 108.800 -0.028 0.000 3.086 4 G HA2 0.136 4.096 3.960 0.000 0.000 0.159 4 G HA3 0.136 4.090 3.960 -0.011 0.000 0.159 4 G C 0.183 175.079 174.900 -0.008 0.000 1.654 4 G CA 0.139 45.232 45.100 -0.011 0.000 1.078 4 G HN -0.379 8.188 8.290 -0.036 -0.299 0.558 5 C N -0.420 118.879 119.300 -0.002 0.000 2.538 5 C HA -0.041 4.441 4.460 0.037 0.000 0.281 5 C C 1.806 176.788 174.990 -0.014 0.000 1.320 5 C CA 1.485 60.511 59.018 0.013 0.000 1.714 5 C CB 0.381 28.133 27.740 0.020 0.000 2.095 5 C HN 0.272 8.500 8.230 -0.003 0.000 0.497 6 D N -0.923 119.460 120.400 -0.029 0.000 2.137 6 D HA -0.153 4.464 4.640 -0.037 0.000 0.202 6 D C 1.834 178.076 176.300 -0.097 0.000 0.970 6 D CA 3.845 57.816 54.000 -0.047 0.000 0.837 6 D CB -0.219 40.561 40.800 -0.033 0.000 0.981 6 D HN 0.162 8.519 8.370 -0.021 0.000 0.475 7 E N -1.186 118.956 120.200 -0.098 0.000 2.051 7 E HA -0.280 3.996 4.350 -0.123 0.000 0.192 7 E C 2.055 178.507 176.600 -0.247 0.000 0.991 7 E CA 3.336 59.656 56.400 -0.133 0.000 0.799 7 E CB -0.447 29.198 29.700 -0.091 0.000 0.748 7 E HN 0.487 8.806 8.360 -0.069 0.000 0.449 8 M N -1.508 117.934 119.600 -0.264 0.000 2.159 8 M HA -0.356 3.804 4.480 -0.533 0.000 0.263 8 M C 1.649 177.218 176.300 -1.219 0.000 1.063 8 M CA 3.537 58.513 55.300 -0.540 0.000 1.110 8 M CB -0.190 32.321 32.600 -0.149 0.000 1.374 8 M HN -0.871 7.326 8.290 -0.155 0.000 0.411 9 L N -0.087 120.797 121.223 -0.565 0.000 2.046 9 L HA -0.357 3.895 4.340 -0.147 0.000 0.208 9 L C 1.951 178.601 176.870 -0.368 0.000 1.077 9 L CA 3.391 58.029 54.840 -0.338 0.000 0.747 9 L CB -0.464 41.570 42.059 -0.042 0.000 0.896 9 L HN -0.543 7.442 8.230 -0.277 0.079 0.432 10 Q N -2.460 117.159 119.800 -0.301 0.000 2.167 10 Q HA -0.276 3.994 4.340 -0.118 0.000 0.202 10 Q C 3.003 178.859 176.000 -0.241 0.000 0.970 10 Q CA 2.618 58.304 55.803 -0.194 0.000 0.855 10 Q CB -1.048 27.607 28.738 -0.138 0.000 0.911 10 Q HN 0.370 8.393 8.270 -0.277 0.081 0.438 11 G N -0.697 107.843 108.800 -0.433 0.000 2.422 11 G HA2 -0.230 3.629 3.960 -0.168 0.000 0.218 11 G HA3 -0.230 3.489 3.960 -0.401 0.000 0.218 11 G C 1.587 176.387 174.900 -0.166 0.000 1.140 11 G CA 2.136 47.039 45.100 -0.329 0.000 0.775 11 G HN -0.004 7.810 8.290 -0.584 0.126 0.545 12 F N 2.214 122.164 119.950 -0.000 0.000 2.270 12 F HA 0.363 5.055 4.527 -0.000 -0.165 0.295 12 F C 2.051 177.851 175.800 -0.000 0.000 1.087 12 F CA -0.720 57.280 58.000 -0.000 0.000 1.365 12 F CB -1.508 37.492 39.000 -0.000 0.000 1.056 12 F HN -0.616 6.972 8.300 -0.979 0.125 0.506 13 A N 0.309 123.195 122.820 0.110 0.000 1.902 13 A HA -0.225 4.145 4.320 0.083 0.000 0.217 13 A C 2.200 179.808 177.584 0.039 0.000 1.181 13 A CA 3.269 55.343 52.037 0.062 0.000 0.623 13 A CB -0.854 18.157 19.000 0.018 0.000 0.818 13 A HN 0.229 8.319 8.150 0.021 0.073 0.443 14 V N -1.552 118.370 119.914 0.014 0.000 2.453 14 V HA -0.308 3.818 4.120 0.009 0.000 0.247 14 V C 1.227 177.339 176.094 0.031 0.000 1.048 14 V CA 2.612 64.918 62.300 0.010 0.000 1.049 14 V CB -0.617 31.198 31.823 -0.012 0.000 0.672 14 V HN 0.044 8.226 8.190 -0.013 0.000 0.457 15 A N 1.127 123.981 122.820 0.056 0.000 1.855 15 A HA -0.204 4.288 4.320 0.050 -0.142 0.215 15 A C 2.061 179.681 177.584 0.061 0.000 1.191 15 A CA 3.095 55.174 52.037 0.070 0.000 0.613 15 A CB -0.714 18.357 19.000 0.119 0.000 0.829 15 A HN -0.296 7.823 8.150 0.066 0.071 0.442 16 V N -1.914 118.045 119.914 0.074 0.000 2.490 16 V HA -0.328 3.818 4.120 0.043 0.000 0.250 16 V C 1.051 177.167 176.094 0.036 0.000 1.061 16 V CA 2.888 65.219 62.300 0.052 0.000 1.064 16 V CB -0.429 31.430 31.823 0.059 0.000 0.670 16 V HN 0.228 8.369 8.190 0.103 0.110 0.461 17 K N -2.182 118.238 120.400 0.034 0.000 2.062 17 K HA -0.185 4.147 4.320 0.021 0.000 0.205 17 K C 2.388 178.999 176.600 0.018 0.000 1.051 17 K CA 1.600 57.901 56.287 0.023 0.000 0.941 17 K CB -0.021 32.490 32.500 0.019 0.000 0.719 17 K HN -0.566 7.610 8.250 0.041 0.099 0.440 18 M N -3.229 116.383 119.600 0.020 0.000 2.134 18 M HA -0.095 4.392 4.480 0.012 0.000 0.262 18 M C 1.232 177.542 176.300 0.016 0.000 1.076 18 M CA 0.476 55.785 55.300 0.016 0.000 1.143 18 M CB 1.059 33.669 32.600 0.016 0.000 1.346 18 M HN -0.114 8.087 8.290 0.025 0.103 0.421 19 G N -2.625 106.187 108.800 0.021 0.000 2.871 19 G HA2 -0.289 3.683 3.960 0.020 0.000 0.262 19 G HA3 -0.289 3.680 3.960 0.014 0.000 0.262 19 G C -1.577 173.333 174.900 0.017 0.000 1.126 19 G CA -0.035 45.076 45.100 0.018 0.000 1.130 19 G HN 0.149 8.344 8.290 0.026 0.111 0.549 20 A N 0.909 123.741 122.820 0.020 0.000 1.728 20 A HA 0.493 4.821 4.320 0.014 0.000 0.202 20 A C -1.129 176.468 177.584 0.021 0.000 1.758 20 A CA 0.943 52.991 52.037 0.018 0.000 1.146 20 A CB 2.006 21.017 19.000 0.018 0.000 1.056 20 A HN 0.091 8.256 8.150 0.026 0.000 0.539 21 T N -1.842 112.729 114.554 0.029 0.000 2.587 21 T HA 0.268 4.632 4.350 0.023 0.000 0.282 21 T C -0.888 173.841 174.700 0.050 0.000 1.018 21 T CA -1.623 60.496 62.100 0.032 0.000 1.120 21 T CB 1.257 70.143 68.868 0.031 0.000 1.538 21 T HN -0.368 8.376 8.240 0.034 -0.484 0.480 22 K N -2.867 117.567 120.400 0.057 0.000 2.217 22 K HA -0.093 4.265 4.320 0.063 0.000 0.202 22 K C -1.372 175.346 176.600 0.197 0.000 1.051 22 K CA 1.400 57.742 56.287 0.091 0.000 0.952 22 K CB 0.179 32.717 32.500 0.063 0.000 0.736 22 K HN 0.120 8.398 8.250 0.046 0.000 0.453 23 A N -1.432 121.474 122.820 0.142 0.000 2.402 23 A HA 0.532 5.190 4.320 0.148 -0.250 0.291 23 A C -1.579 176.039 177.584 0.058 0.000 1.051 23 A CA -1.080 51.030 52.037 0.121 0.000 0.716 23 A CB 1.987 21.052 19.000 0.108 0.000 1.223 23 A HN -0.506 7.681 8.150 0.098 0.021 0.425 24 D N 0.000 120.424 120.400 0.039 0.000 6.856 24 D HA 0.000 4.652 4.640 0.019 0.000 0.175 24 D CA 0.000 54.013 54.000 0.021 0.000 0.868 24 D CB 0.000 40.815 40.800 0.025 0.000 0.688 24 D HN 0.000 8.396 8.370 0.043 0.000 0.683