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 2jxz_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGNLSTcMLG TLTQDFHKFH TFPQTNTGVG TP 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 c HA 0.000 4.563 4.570 -0.012 0.000 0.325 1 c C 0.000 174.084 174.090 -0.009 0.000 1.270 1 c CA 0.000 56.322 56.329 -0.012 0.000 1.963 1 c CB 0.000 42.502 42.510 -0.012 0.000 2.134 2 G N 0.445 109.240 108.800 -0.008 0.000 4.397 2 G HA2 0.046 4.002 3.960 -0.006 0.000 0.149 2 G HA3 0.046 4.002 3.960 -0.006 0.000 0.149 2 G C -1.496 173.401 174.900 -0.006 0.000 0.854 2 G CA 0.701 45.797 45.100 -0.007 0.000 0.842 2 G HN 0.478 8.762 8.290 -0.009 0.000 0.432 3 N N -1.337 117.359 118.700 -0.007 0.000 2.825 3 N HA 0.157 4.893 4.740 -0.006 0.000 0.253 3 N C -0.403 175.102 175.510 -0.008 0.000 1.426 3 N CA -0.865 52.182 53.050 -0.006 0.000 0.851 3 N CB 1.221 39.705 38.487 -0.005 0.000 1.470 3 N HN -0.583 7.792 8.380 -0.008 0.000 0.517 4 L N -0.019 121.200 121.223 -0.007 0.000 1.990 4 L HA -0.319 4.016 4.340 -0.009 0.000 0.213 4 L C 1.160 178.023 176.870 -0.011 0.000 1.072 4 L CA 3.448 58.282 54.840 -0.008 0.000 0.755 4 L CB -0.268 41.787 42.059 -0.007 0.000 0.889 4 L HN 0.314 8.540 8.230 -0.006 0.000 0.432 5 S N -1.485 114.210 115.700 -0.009 0.000 2.399 5 S HA -0.335 4.128 4.470 -0.012 0.000 0.231 5 S C 2.265 176.857 174.600 -0.014 0.000 1.022 5 S CA 3.540 61.734 58.200 -0.011 0.000 0.983 5 S CB -0.361 62.835 63.200 -0.007 0.000 0.803 5 S HN 0.097 8.447 8.310 -0.007 -0.044 0.480 6 T N 5.738 120.284 114.554 -0.012 0.000 2.812 6 T HA -0.297 4.045 4.350 -0.013 0.000 0.264 6 T C 1.792 176.480 174.700 -0.018 0.000 1.042 6 T CA 4.878 66.970 62.100 -0.013 0.000 1.140 6 T CB -0.041 68.821 68.868 -0.010 0.000 0.870 6 T HN -0.210 8.281 8.240 -0.010 -0.256 0.445 7 c N 2.288 120.878 118.600 -0.018 0.000 2.425 7 c HA -0.264 4.293 4.570 -0.021 0.000 0.277 7 c C 2.312 176.385 174.090 -0.028 0.000 1.280 7 c CA 5.087 61.403 56.329 -0.020 0.000 1.744 7 c CB -1.578 40.922 42.510 -0.016 0.000 1.989 7 c HN 0.212 8.433 8.230 -0.014 0.000 0.491 8 M N -0.270 119.313 119.600 -0.029 0.000 2.175 8 M HA -0.214 4.242 4.480 -0.039 0.000 0.264 8 M C 2.375 178.640 176.300 -0.060 0.000 1.063 8 M CA 1.776 57.053 55.300 -0.039 0.000 1.119 8 M CB -1.319 31.262 32.600 -0.030 0.000 1.377 8 M HN 0.267 8.544 8.290 -0.023 0.000 0.415 9 L N -0.517 120.676 121.223 -0.050 0.000 2.093 9 L HA -0.309 3.981 4.340 -0.084 0.000 0.208 9 L C 1.912 178.741 176.870 -0.069 0.000 1.085 9 L CA 3.270 58.074 54.840 -0.060 0.000 0.755 9 L CB -0.351 41.690 42.059 -0.030 0.000 0.904 9 L HN 0.188 8.396 8.230 -0.035 0.000 0.435 10 G N -2.322 106.449 108.800 -0.049 0.000 2.402 10 G HA2 -0.345 3.593 3.960 -0.036 0.000 0.216 10 G HA3 -0.345 3.595 3.960 -0.033 0.000 0.216 10 G C 0.657 175.524 174.900 -0.054 0.000 1.162 10 G CA 2.408 47.482 45.100 -0.043 0.000 0.777 10 G HN 0.374 8.537 8.290 -0.039 0.103 0.539 11 T N 5.317 119.836 114.554 -0.058 0.000 2.821 11 T HA -0.408 3.920 4.350 -0.036 0.000 0.267 11 T C 1.712 176.349 174.700 -0.105 0.000 1.046 11 T CA 4.436 66.502 62.100 -0.057 0.000 1.139 11 T CB -0.129 68.713 68.868 -0.044 0.000 0.871 11 T HN -0.152 7.953 8.240 -0.053 0.103 0.454 12 L N 1.222 122.334 121.223 -0.184 0.000 2.042 12 L HA -0.359 3.736 4.340 -0.408 0.000 0.210 12 L C 1.286 177.836 176.870 -0.534 0.000 1.076 12 L CA 3.630 58.222 54.840 -0.413 0.000 0.749 12 L CB -0.075 41.730 42.059 -0.424 0.000 0.893 12 L HN 0.220 8.255 8.230 -0.147 0.107 0.432 13 T N 1.538 115.950 114.554 -0.237 0.000 2.821 13 T HA -0.353 4.029 4.350 0.053 0.000 0.267 13 T C 2.272 177.017 174.700 0.075 0.000 1.046 13 T CA 4.932 67.012 62.100 -0.032 0.000 1.139 13 T CB -0.507 68.368 68.868 0.012 0.000 0.871 13 T HN -0.012 8.043 8.240 -0.171 0.083 0.454 14 Q N 0.354 120.176 119.800 0.036 0.000 2.124 14 Q HA -0.306 4.134 4.340 0.167 0.000 0.202 14 Q C 2.270 178.369 176.000 0.165 0.000 0.977 14 Q CA 3.242 59.115 55.803 0.116 0.000 0.850 14 Q CB -0.805 27.962 28.738 0.049 0.000 0.901 14 Q HN 0.203 8.459 8.270 -0.023 0.000 0.429 15 D N 0.920 121.364 120.400 0.074 0.000 2.117 15 D HA -0.219 4.453 4.640 0.053 0.000 0.198 15 D C 2.174 178.694 176.300 0.366 0.000 0.982 15 D CA 3.453 57.529 54.000 0.126 0.000 0.828 15 D CB -0.086 40.763 40.800 0.081 0.000 0.967 15 D HN 0.074 8.337 8.370 -0.014 0.098 0.464 16 F N -1.836 118.243 119.950 0.214 0.000 2.186 16 F HA -0.249 4.453 4.527 0.291 0.000 0.299 16 F C 2.202 178.113 175.800 0.186 0.000 1.090 16 F CA 1.374 59.502 58.000 0.215 0.000 1.307 16 F CB -0.849 38.234 39.000 0.138 0.000 1.019 16 F HN 0.121 8.394 8.300 0.131 0.106 0.489 17 H N 0.845 120.069 119.070 0.257 0.000 2.319 17 H HA -0.451 4.166 4.556 0.102 0.000 0.299 17 H C 1.972 177.392 175.328 0.153 0.000 1.092 17 H CA 3.820 59.953 56.048 0.142 0.000 1.302 17 H CB -0.019 29.785 29.762 0.070 0.000 1.373 17 H HN 0.170 8.511 8.280 0.405 0.181 0.497 18 K N -0.549 119.679 120.400 -0.286 0.000 2.001 18 K HA -0.343 3.823 4.320 -0.517 -0.156 0.214 18 K C 2.965 179.440 176.600 -0.209 0.000 1.050 18 K CA 3.266 59.329 56.287 -0.374 0.000 0.934 18 K CB -0.165 32.109 32.500 -0.378 0.000 0.718 18 K HN -0.143 8.118 8.250 0.018 0.000 0.443 19 F N -3.970 116.021 119.950 0.069 0.000 2.502 19 F HA -0.018 4.723 4.527 0.061 -0.178 0.298 19 F C 1.703 177.529 175.800 0.044 0.000 1.111 19 F CA 2.098 60.144 58.000 0.076 0.000 1.445 19 F CB -0.178 38.893 39.000 0.119 0.000 1.081 19 F HN -0.126 8.243 8.300 0.115 0.000 0.558 20 H N -1.161 117.970 119.070 0.101 0.000 2.333 20 H HA -0.101 4.458 4.556 0.006 0.000 0.302 20 H C 1.521 176.785 175.328 -0.107 0.000 1.075 20 H CA 2.583 58.631 56.048 0.000 0.000 1.348 20 H CB 0.623 30.391 29.762 0.010 0.000 1.393 20 H HN -0.165 8.247 8.280 0.287 0.040 0.509 21 T N -1.992 112.460 114.554 -0.170 0.000 2.942 21 T HA -0.166 3.805 4.350 -0.630 0.000 0.265 21 T C -0.391 173.821 174.700 -0.814 0.000 1.062 21 T CA 2.160 63.973 62.100 -0.478 0.000 1.139 21 T CB 0.776 69.482 68.868 -0.269 0.000 0.883 21 T HN -0.735 7.508 8.240 0.005 0.000 0.468 22 F N -2.450 117.462 119.950 -0.063 0.000 2.693 22 F HA 0.385 4.893 4.527 -0.031 0.000 0.309 22 F C -2.458 173.357 175.800 0.025 0.000 1.129 22 F CA -2.696 55.282 58.000 -0.035 0.000 0.948 22 F CB 1.298 40.264 39.000 -0.057 0.000 1.315 22 F HN -0.727 7.549 8.300 -0.039 0.000 0.447 23 P HA 0.125 4.749 4.420 0.341 0.000 0.218 23 P C -0.027 177.400 177.300 0.211 0.000 1.151 23 P CA 1.729 64.980 63.100 0.253 0.000 0.850 23 P CB 0.633 32.438 31.700 0.176 0.000 0.801 24 Q N -1.194 118.677 119.800 0.119 0.000 2.403 24 Q HA -0.039 4.347 4.340 0.076 0.000 0.203 24 Q C 1.421 177.407 176.000 -0.024 0.000 0.932 24 Q CA 0.958 56.788 55.803 0.045 0.000 0.945 24 Q CB -2.068 26.673 28.738 0.006 0.000 1.045 24 Q HN 0.204 8.549 8.270 0.125 0.000 0.511 25 T N 1.823 116.353 114.554 -0.039 0.000 2.856 25 T HA -0.425 4.048 4.350 -0.065 -0.163 0.260 25 T C 1.025 175.630 174.700 -0.158 0.000 1.043 25 T CA 3.182 65.219 62.100 -0.105 0.000 1.155 25 T CB -0.482 68.290 68.868 -0.160 0.000 0.825 25 T HN 0.297 8.475 8.240 0.045 0.089 0.503 26 N N -0.938 117.660 118.700 -0.171 0.000 2.513 26 N HA -0.170 4.480 4.740 -0.150 0.000 0.187 26 N C 0.915 176.385 175.510 -0.067 0.000 1.056 26 N CA 2.407 55.383 53.050 -0.123 0.000 0.907 26 N CB -0.456 37.985 38.487 -0.076 0.000 0.954 26 N HN 0.248 8.467 8.380 -0.159 0.066 0.445 27 T N -2.123 112.393 114.554 -0.064 0.000 3.069 27 T HA 0.109 4.436 4.350 -0.039 0.000 0.252 27 T C -0.588 174.076 174.700 -0.059 0.000 1.053 27 T CA -0.128 61.941 62.100 -0.052 0.000 0.964 27 T CB 1.068 69.907 68.868 -0.048 0.000 1.005 27 T HN -0.564 7.580 8.240 -0.073 0.052 0.532 28 G N 1.417 110.176 108.800 -0.069 0.000 3.967 28 G HA2 0.058 3.993 3.960 -0.043 0.000 0.275 28 G HA3 0.058 3.955 3.960 -0.105 0.000 0.275 28 G C -0.818 174.054 174.900 -0.046 0.000 3.717 28 G CA 0.428 45.487 45.100 -0.068 0.000 0.565 28 G HN -0.490 7.627 8.290 -0.076 0.127 0.255 29 V N -2.251 117.659 119.914 -0.005 0.000 2.828 29 V HA -0.025 4.159 4.120 -0.073 -0.107 0.260 29 V C 0.329 176.448 176.094 0.041 0.000 1.101 29 V CA 1.494 63.796 62.300 0.004 0.000 1.123 29 V CB 0.379 32.263 31.823 0.101 0.000 0.704 29 V HN 0.135 8.325 8.190 -0.000 0.000 0.493 30 G N -3.460 105.417 108.800 0.128 0.000 4.683 30 G HA2 0.193 4.328 3.960 0.291 0.000 0.273 30 G HA3 0.193 4.282 3.960 0.215 0.000 0.273 30 G C -1.146 173.905 174.900 0.252 0.000 1.065 30 G CA -0.181 45.060 45.100 0.235 0.000 0.837 30 G HN -0.115 8.166 8.290 0.081 0.057 0.526 31 T N 2.315 116.886 114.554 0.029 0.000 2.933 31 T HA 0.394 4.618 4.350 -0.210 0.000 0.305 31 T C -2.699 171.268 174.700 -1.222 0.000 1.092 31 T CA -1.903 59.979 62.100 -0.363 0.000 1.008 31 T CB 2.188 70.936 68.868 -0.199 0.000 1.102 31 T HN -0.414 7.858 8.240 0.054 0.000 0.469 32 P HA 0.000 3.301 4.420 -1.865 0.000 0.000 32 P CA 0.000 62.400 63.100 -1.167 0.000 0.000 32 P CB 0.000 31.378 31.700 -0.536 0.000 0.000