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 2beg_1_E DATA FIRST_RESID 17 DATA SEQUENCE LVFFAEDVGS NKGAIIGLMV GGVVIA 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 17 L HA 0.000 4.343 4.340 0.006 0.000 0.249 17 L C 0.000 176.905 176.870 0.058 0.000 1.165 17 L CA 0.000 54.858 54.840 0.030 0.000 0.813 17 L CB 0.000 42.083 42.059 0.040 0.000 0.961 18 V N 2.061 122.006 119.914 0.052 0.000 2.407 18 V HA 0.158 4.349 4.120 0.118 0.000 0.278 18 V C -0.915 175.251 176.094 0.121 0.000 1.037 18 V CA -0.154 62.210 62.300 0.107 0.000 0.900 18 V CB 0.458 32.359 31.823 0.130 0.000 0.983 18 V HN -0.189 8.014 8.190 0.022 0.000 0.459 19 F N 7.385 127.358 119.950 0.038 0.000 2.564 19 F HA 0.217 4.784 4.527 0.066 0.000 0.361 19 F C -1.471 174.335 175.800 0.011 0.000 1.161 19 F CA -0.808 57.211 58.000 0.032 0.000 1.198 19 F CB 0.276 39.272 39.000 -0.008 0.000 1.424 19 F HN 0.222 8.658 8.300 0.228 0.000 0.517 20 F N 5.405 125.514 119.950 0.264 0.000 2.411 20 F HA 0.097 4.708 4.527 0.140 0.000 0.350 20 F C -0.757 175.150 175.800 0.178 0.000 1.114 20 F CA -0.324 57.775 58.000 0.166 0.000 1.135 20 F CB 1.124 40.176 39.000 0.087 0.000 1.120 20 F HN -0.030 8.537 8.300 0.444 0.000 0.495 21 A N 6.302 129.299 122.820 0.294 0.000 2.385 21 A HA 0.211 4.675 4.320 0.240 0.000 0.290 21 A C -1.562 176.125 177.584 0.172 0.000 1.094 21 A CA -0.052 52.113 52.037 0.213 0.000 0.729 21 A CB 1.225 20.299 19.000 0.122 0.000 1.194 21 A HN 0.318 8.546 8.150 0.131 0.000 0.442 22 E N 4.008 124.310 120.200 0.169 0.000 2.489 22 E HA 0.059 4.478 4.350 0.114 0.000 0.232 22 E C -1.240 175.408 176.600 0.079 0.000 0.990 22 E CA -0.226 56.250 56.400 0.128 0.000 0.768 22 E CB 0.330 30.118 29.700 0.145 0.000 1.270 22 E HN 0.212 8.671 8.360 0.165 0.000 0.423 23 D N 3.970 124.405 120.400 0.058 0.000 2.317 23 D HA 0.042 4.708 4.640 0.044 0.000 0.252 23 D C -0.493 175.826 176.300 0.032 0.000 1.174 23 D CA -0.035 53.990 54.000 0.041 0.000 0.866 23 D CB 0.597 41.416 40.800 0.030 0.000 1.127 23 D HN 0.158 8.559 8.370 0.053 0.000 0.467 24 V N 3.813 123.744 119.914 0.029 0.000 2.349 24 V HA 0.203 4.336 4.120 0.022 0.000 0.284 24 V C -0.904 175.201 176.094 0.017 0.000 1.014 24 V CA -0.667 61.647 62.300 0.023 0.000 0.826 24 V CB 0.875 32.712 31.823 0.023 0.000 1.009 24 V HN 0.160 8.368 8.190 0.029 0.000 0.431 25 G N 5.061 113.869 108.800 0.014 0.000 2.617 25 G HA2 0.273 4.239 3.960 0.011 0.000 0.306 25 G HA3 0.273 4.239 3.960 0.011 0.000 0.306 25 G C -1.028 173.878 174.900 0.009 0.000 1.360 25 G CA -0.238 44.869 45.100 0.011 0.000 0.983 25 G HN 0.105 8.404 8.290 0.014 0.000 0.496 26 S N 1.667 117.372 115.700 0.008 0.000 2.448 26 S HA 0.043 4.517 4.470 0.006 0.000 0.320 26 S C -0.091 174.512 174.600 0.005 0.000 1.071 26 S CA -0.497 57.707 58.200 0.006 0.000 1.113 26 S CB 0.505 63.709 63.200 0.006 0.000 0.972 26 S HN 0.169 8.484 8.310 0.008 0.000 0.465 27 N N 6.031 124.734 118.700 0.005 0.000 2.623 27 N HA -0.197 4.545 4.740 0.003 0.000 0.271 27 N C -0.026 175.487 175.510 0.004 0.000 1.206 27 N CA 0.756 53.809 53.050 0.004 0.000 0.666 27 N CB -0.066 38.423 38.487 0.003 0.000 0.887 27 N HN 0.490 8.873 8.380 0.005 0.000 0.554 28 K N 2.201 122.603 120.400 0.004 0.000 1.986 28 K HA -0.041 4.281 4.320 0.004 0.000 0.215 28 K C 0.311 176.912 176.600 0.003 0.000 1.033 28 K CA 0.417 56.706 56.287 0.003 0.000 0.962 28 K CB 0.342 32.844 32.500 0.003 0.000 0.755 28 K HN 0.072 8.324 8.250 0.003 0.000 0.444 29 G N 0.240 109.041 108.800 0.002 0.000 2.575 29 G HA2 -0.235 3.726 3.960 0.001 0.000 0.267 29 G HA3 -0.235 3.726 3.960 0.001 0.000 0.267 29 G C -1.110 173.791 174.900 0.001 0.000 1.264 29 G CA -0.678 44.423 45.100 0.001 0.000 0.935 29 G HN -0.525 7.766 8.290 0.001 0.000 0.568 30 A N 0.589 123.410 122.820 0.001 0.000 5.798 30 A HA -0.344 3.977 4.320 0.001 0.000 0.300 30 A C -0.957 176.627 177.584 0.001 0.000 1.909 30 A CA 1.158 53.196 52.037 0.001 0.000 0.724 30 A CB -0.599 18.402 19.000 0.002 0.000 1.265 30 A HN 0.184 8.335 8.150 0.001 0.000 0.385 31 I N 0.729 121.300 120.570 0.001 0.000 2.328 31 I HA 0.263 4.433 4.170 0.000 0.000 0.287 31 I C -0.780 175.338 176.117 0.001 0.000 1.012 31 I CA -1.216 60.085 61.300 0.001 0.000 1.195 31 I CB -1.114 36.886 38.000 0.001 0.000 1.350 31 I HN -0.069 8.142 8.210 0.002 0.000 0.464 32 I N 7.954 128.524 120.570 0.001 0.000 2.730 32 I HA 0.369 4.540 4.170 0.002 0.000 0.298 32 I C -0.732 175.385 176.117 -0.001 0.000 1.089 32 I CA -1.154 60.147 61.300 0.001 0.000 1.041 32 I CB 3.312 41.313 38.000 0.002 0.000 1.235 32 I HN 0.379 8.589 8.210 -0.000 0.000 0.423 33 G N 6.730 115.530 108.800 -0.001 0.000 2.733 33 G HA2 0.318 4.275 3.960 -0.005 0.000 0.289 33 G HA3 0.318 4.276 3.960 -0.003 0.000 0.289 33 G C -1.846 173.052 174.900 -0.004 0.000 1.473 33 G CA -0.067 45.031 45.100 -0.003 0.000 1.123 33 G HN 0.060 8.351 8.290 0.001 0.000 0.544 34 L N 3.679 124.896 121.223 -0.009 0.000 2.307 34 L HA 0.287 4.622 4.340 -0.008 0.000 0.284 34 L C -0.346 176.511 176.870 -0.022 0.000 1.023 34 L CA -0.296 54.536 54.840 -0.013 0.000 0.810 34 L CB 1.092 43.141 42.059 -0.017 0.000 1.231 34 L HN 0.177 8.401 8.230 -0.011 0.000 0.423 35 M N 3.714 123.299 119.600 -0.023 0.000 2.213 35 M HA 0.242 4.700 4.480 -0.038 0.000 0.286 35 M C -1.383 174.884 176.300 -0.054 0.000 1.008 35 M CA -0.026 55.255 55.300 -0.032 0.000 0.937 35 M CB 1.629 34.219 32.600 -0.016 0.000 1.600 35 M HN 0.215 8.495 8.290 -0.017 0.000 0.450 36 V N 5.034 124.894 119.914 -0.089 0.000 2.293 36 V HA 0.178 4.190 4.120 -0.180 0.000 0.275 36 V C 0.086 176.093 176.094 -0.144 0.000 1.021 36 V CA -0.177 62.023 62.300 -0.166 0.000 0.815 36 V CB 0.437 32.126 31.823 -0.223 0.000 1.025 36 V HN 0.486 8.628 8.190 -0.080 0.000 0.448 37 G N 6.522 115.263 108.800 -0.097 0.000 2.716 37 G HA2 0.106 4.048 3.960 -0.030 0.000 0.296 37 G HA3 0.106 4.079 3.960 0.021 0.000 0.296 37 G C -0.152 174.727 174.900 -0.036 0.000 0.811 37 G CA -0.153 44.928 45.100 -0.032 0.000 1.758 37 G HN 0.456 8.705 8.290 -0.069 0.000 0.512 38 G N 5.162 113.921 108.800 -0.068 0.000 4.477 38 G HA2 0.232 4.191 3.960 -0.002 0.000 0.319 38 G HA3 0.232 4.133 3.960 -0.099 0.000 0.319 38 G C -1.144 173.752 174.900 -0.008 0.000 1.391 38 G CA -0.329 44.742 45.100 -0.049 0.000 1.261 38 G HN -0.275 7.970 8.290 -0.074 0.000 0.556 39 V N 2.847 122.773 119.914 0.021 0.000 2.417 39 V HA 0.241 4.366 4.120 0.007 0.000 0.291 39 V C -0.545 175.567 176.094 0.030 0.000 1.024 39 V CA -1.077 61.234 62.300 0.018 0.000 0.861 39 V CB 1.688 33.520 31.823 0.015 0.000 0.985 39 V HN -0.169 8.046 8.190 0.042 0.000 0.436 40 V N 6.976 126.903 119.914 0.022 0.000 2.376 40 V HA 0.260 4.398 4.120 0.030 0.000 0.287 40 V C -0.833 175.270 176.094 0.016 0.000 1.015 40 V CA -0.393 61.921 62.300 0.024 0.000 0.834 40 V CB 0.598 32.436 31.823 0.025 0.000 1.001 40 V HN 0.198 8.397 8.190 0.014 0.000 0.428 41 I N 7.272 127.851 120.570 0.016 0.000 2.388 41 I HA 0.245 4.421 4.170 0.009 0.000 0.281 41 I C -0.634 175.489 176.117 0.010 0.000 1.046 41 I CA -0.166 61.141 61.300 0.011 0.000 1.187 41 I CB -1.685 36.322 38.000 0.011 0.000 1.351 41 I HN 0.419 8.640 8.210 0.019 0.000 0.472 42 A N 0.000 122.825 122.820 0.009 0.000 2.254 42 A HA 0.000 4.325 4.320 0.008 0.000 0.244 42 A CA 0.000 52.042 52.037 0.008 0.000 0.836 42 A CB 0.000 19.005 19.000 0.009 0.000 0.831 42 A HN 0.000 8.155 8.150 0.008 0.000 0.486