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 2hm4_5_A DATA FIRST_RESID 1 DATA SEQUENCE GSQITGTcPS GcSGDcYPEc PPGccGQVNL N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 1 G C 0.000 174.909 174.900 0.015 0.000 0.946 1 G CA 0.000 45.107 45.100 0.011 0.000 0.502 2 S N 2.105 117.817 115.700 0.019 0.000 2.565 2 S HA 0.164 4.652 4.470 0.029 0.000 0.269 2 S C -1.324 173.298 174.600 0.036 0.000 1.153 2 S CA 0.189 58.405 58.200 0.027 0.000 0.835 2 S CB 1.426 64.638 63.200 0.021 0.000 1.122 2 S HN -0.127 8.194 8.310 0.018 0.000 0.462 3 Q N 2.363 122.197 119.800 0.056 0.000 2.377 3 Q HA 0.296 4.665 4.340 0.048 0.000 0.271 3 Q C 0.208 176.268 176.000 0.100 0.000 1.077 3 Q CA -0.342 55.503 55.803 0.070 0.000 0.820 3 Q CB 2.168 30.953 28.738 0.078 0.000 1.347 3 Q HN 0.188 8.497 8.270 0.063 0.000 0.444 4 I N -2.802 117.819 120.570 0.086 0.000 2.333 4 I HA -0.004 4.222 4.170 0.093 0.000 0.246 4 I C 0.707 176.942 176.117 0.196 0.000 1.106 4 I CA 1.284 62.645 61.300 0.103 0.000 1.411 4 I CB 0.198 38.235 38.000 0.061 0.000 1.082 4 I HN 0.119 8.365 8.210 0.059 0.000 0.420 5 T N -1.009 113.631 114.554 0.143 0.000 2.901 5 T HA 0.201 4.809 4.350 0.430 0.000 0.293 5 T C -1.263 173.247 174.700 -0.317 0.000 1.084 5 T CA -1.823 60.303 62.100 0.042 0.000 1.008 5 T CB 0.536 69.355 68.868 -0.082 0.000 1.170 5 T HN -0.743 7.541 8.240 0.072 0.000 0.509 6 G N 1.737 109.723 108.800 -1.357 0.000 2.325 6 G HA2 0.076 3.733 3.960 -0.504 0.000 0.295 6 G HA3 0.076 3.757 3.960 -0.466 0.000 0.295 6 G C -2.431 171.777 174.900 -1.153 0.000 1.274 6 G CA 0.151 44.665 45.100 -0.976 0.000 0.857 6 G HN 0.030 7.033 8.290 -2.146 0.000 0.499 7 T N -0.113 114.250 114.554 -0.318 0.000 2.837 7 T HA 0.276 4.560 4.350 -0.111 0.000 0.285 7 T C -1.103 173.718 174.700 0.202 0.000 0.984 7 T CA -0.737 61.326 62.100 -0.062 0.000 1.049 7 T CB 1.083 69.931 68.868 -0.034 0.000 0.947 7 T HN -0.083 8.055 8.240 -0.170 0.000 0.472 8 c N 5.077 123.822 118.600 0.241 0.000 2.500 8 c HA 0.161 4.870 4.570 0.233 0.000 0.367 8 c C -1.041 173.109 174.090 0.100 0.000 1.283 8 c CA -1.489 54.961 56.329 0.203 0.000 2.456 8 c CB -1.289 41.323 42.510 0.169 0.000 2.457 8 c HN 0.425 8.763 8.230 0.181 0.000 0.632 9 P HA -0.221 4.222 4.420 0.038 0.000 0.280 9 P C -1.276 176.045 177.300 0.035 0.000 1.319 9 P CA 0.449 63.573 63.100 0.041 0.000 0.912 9 P CB 0.383 32.099 31.700 0.027 0.000 0.833 10 S N 0.180 115.894 115.700 0.025 0.000 2.596 10 S HA -0.212 4.270 4.470 0.019 0.000 0.298 10 S C 1.124 175.735 174.600 0.018 0.000 1.255 10 S CA 2.260 60.471 58.200 0.019 0.000 1.083 10 S CB -0.288 62.920 63.200 0.014 0.000 0.837 10 S HN 0.140 8.463 8.310 0.022 0.000 0.499 11 G N 3.387 112.197 108.800 0.018 0.000 2.155 11 G HA2 -0.343 3.625 3.960 0.013 0.000 0.257 11 G HA3 -0.343 3.625 3.960 0.013 0.000 0.257 11 G C -0.612 174.300 174.900 0.020 0.000 0.983 11 G CA 0.339 45.449 45.100 0.016 0.000 0.676 11 G HN 0.342 8.642 8.290 0.017 0.000 0.528 12 c N -0.927 117.690 118.600 0.029 0.000 2.656 12 c HA -0.034 4.722 4.570 0.028 -0.169 0.391 12 c C 0.444 174.558 174.090 0.039 0.000 1.300 12 c CA -1.276 55.074 56.329 0.036 0.000 2.302 12 c CB 0.651 43.191 42.510 0.050 0.000 2.655 12 c HN -0.236 7.891 8.230 0.033 0.123 0.656 13 S N 3.931 119.654 115.700 0.038 0.000 2.488 13 S HA 0.007 4.494 4.470 0.029 0.000 0.278 13 S C 1.724 176.359 174.600 0.058 0.000 1.259 13 S CA 0.525 58.747 58.200 0.038 0.000 1.061 13 S CB 0.754 63.972 63.200 0.030 0.000 0.910 13 S HN 0.309 8.640 8.310 0.035 0.000 0.491 14 G N 6.488 115.315 108.800 0.045 0.000 2.513 14 G HA2 -0.375 3.622 3.960 0.061 0.000 0.219 14 G HA3 -0.375 3.595 3.960 0.018 0.000 0.219 14 G C 0.957 175.908 174.900 0.085 0.000 1.160 14 G CA 2.499 47.629 45.100 0.050 0.000 0.767 14 G HN 0.835 9.142 8.290 0.029 0.000 0.571 15 D N 0.053 120.489 120.400 0.061 0.000 2.378 15 D HA -0.045 4.637 4.640 0.070 0.000 0.222 15 D C 0.529 176.875 176.300 0.076 0.000 0.980 15 D CA 0.993 55.031 54.000 0.063 0.000 0.907 15 D CB -0.326 40.496 40.800 0.037 0.000 0.899 15 D HN 0.190 8.585 8.370 0.042 0.000 0.527 16 c N -1.614 117.036 118.600 0.083 0.000 2.576 16 c HA -0.069 4.524 4.570 0.039 0.000 0.267 16 c C -0.367 173.766 174.090 0.072 0.000 1.364 16 c CA -0.480 55.885 56.329 0.061 0.000 1.723 16 c CB -2.062 40.474 42.510 0.044 0.000 1.778 16 c HN -0.260 7.797 8.230 0.086 0.225 0.572 17 Y N 2.677 122.977 120.300 -0.000 0.000 2.304 17 Y HA 0.178 4.728 4.550 -0.000 0.000 0.327 17 Y C -1.375 174.525 175.900 -0.000 0.000 1.209 17 Y CA -0.224 57.876 58.100 -0.000 0.000 1.299 17 Y CB 1.676 40.136 38.460 -0.000 0.000 1.249 17 Y HN -0.378 7.856 8.280 0.239 0.189 0.519 18 P HA 0.186 3.230 4.420 -2.294 0.000 0.257 18 P C -1.027 175.978 177.300 -0.491 0.000 1.325 18 P CA -0.080 62.497 63.100 -0.872 0.000 0.850 18 P CB 0.464 31.858 31.700 -0.509 0.000 1.324 19 E N -0.828 119.229 120.200 -0.239 0.000 2.051 19 E HA -0.227 4.041 4.350 -0.138 0.000 0.192 19 E C 0.124 176.642 176.600 -0.138 0.000 0.991 19 E CA 1.406 57.719 56.400 -0.144 0.000 0.799 19 E CB 0.513 30.170 29.700 -0.071 0.000 0.748 19 E HN -0.287 7.882 8.360 -0.162 0.093 0.449 20 c N -2.928 115.600 118.600 -0.119 0.000 3.886 20 c HA -0.196 4.368 4.570 -0.010 0.000 0.295 20 c C -2.182 171.885 174.090 -0.038 0.000 1.411 20 c CA -0.726 55.567 56.329 -0.061 0.000 2.059 20 c CB -3.575 38.881 42.510 -0.089 0.000 1.329 20 c HN 0.070 8.112 8.230 -0.107 0.124 0.670 21 P HA 0.281 4.687 4.420 -0.024 0.000 0.277 21 P C -1.492 175.803 177.300 -0.008 0.000 1.240 21 P CA -1.506 61.582 63.100 -0.020 0.000 0.798 21 P CB -0.202 31.487 31.700 -0.019 0.000 0.979 22 P HA -0.249 4.172 4.420 0.002 0.000 0.214 22 P C 1.779 179.080 177.300 0.001 0.000 1.163 22 P CA 2.628 65.727 63.100 -0.001 0.000 0.883 22 P CB -0.234 31.464 31.700 -0.002 0.000 0.788 23 G N -1.461 107.338 108.800 -0.001 0.000 2.529 23 G HA2 -0.266 3.695 3.960 0.001 0.000 0.219 23 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.219 23 G C 1.426 176.328 174.900 0.003 0.000 1.177 23 G CA 1.816 46.916 45.100 0.000 0.000 0.773 23 G HN 0.194 8.482 8.290 -0.003 0.000 0.573 24 c N 0.768 119.370 118.600 0.003 0.000 2.432 24 c HA -0.152 4.422 4.570 0.007 0.000 0.280 24 c C 2.510 176.607 174.090 0.012 0.000 1.353 24 c CA 1.520 57.853 56.329 0.007 0.000 1.766 24 c CB -1.630 40.884 42.510 0.006 0.000 1.924 24 c HN -0.145 8.085 8.230 -0.000 0.000 0.509 25 c N 0.215 118.821 118.600 0.011 0.000 2.466 25 c HA -0.136 4.447 4.570 0.022 0.000 0.278 25 c C 2.844 176.941 174.090 0.013 0.000 1.288 25 c CA 2.496 58.834 56.329 0.016 0.000 1.722 25 c CB -1.124 41.395 42.510 0.015 0.000 2.017 25 c HN -0.059 8.027 8.230 0.007 0.149 0.488 26 G N -0.822 107.983 108.800 0.009 0.000 2.581 26 G HA2 -0.366 3.598 3.960 0.007 0.000 0.223 26 G HA3 -0.366 3.598 3.960 0.006 0.000 0.223 26 G C -0.455 174.450 174.900 0.008 0.000 1.094 26 G CA 1.200 46.304 45.100 0.007 0.000 0.736 26 G HN 0.449 8.640 8.290 0.007 0.103 0.588 27 Q N 0.340 120.146 119.800 0.009 0.000 2.276 27 Q HA -0.133 4.212 4.340 0.007 0.000 0.267 27 Q C -0.941 175.065 176.000 0.010 0.000 1.135 27 Q CA 0.324 56.132 55.803 0.009 0.000 0.910 27 Q CB -0.716 28.028 28.738 0.010 0.000 1.271 27 Q HN -0.644 7.574 8.270 0.010 0.058 0.417 28 V N 4.091 124.009 119.914 0.008 0.000 2.610 28 V HA 0.172 4.297 4.120 0.008 0.000 0.298 28 V C -1.160 174.937 176.094 0.006 0.000 1.067 28 V CA -0.362 61.942 62.300 0.007 0.000 0.894 28 V CB 1.817 33.644 31.823 0.007 0.000 1.015 28 V HN -0.100 8.094 8.190 0.007 0.000 0.432 29 N N 6.462 125.165 118.700 0.005 0.000 2.442 29 N HA 0.214 4.956 4.740 0.004 0.000 0.274 29 N C -0.442 175.070 175.510 0.003 0.000 1.002 29 N CA -0.065 52.987 53.050 0.004 0.000 0.910 29 N CB 1.184 39.674 38.487 0.004 0.000 1.244 29 N HN 0.107 8.490 8.380 0.006 0.000 0.492 30 L N 5.587 126.811 121.223 0.003 0.000 3.029 30 L HA 0.186 4.527 4.340 0.002 0.000 0.231 30 L C -0.775 176.096 176.870 0.002 0.000 1.327 30 L CA -0.355 54.487 54.840 0.002 0.000 1.166 30 L CB -0.399 41.662 42.059 0.002 0.000 1.532 30 L HN 0.394 8.625 8.230 0.003 0.000 0.473 31 N N 0.000 118.701 118.700 0.002 0.000 1.763 31 N HA 0.000 4.741 4.740 0.001 0.000 0.220 31 N CA 0.000 53.051 53.050 0.001 0.000 0.885 31 N CB 0.000 38.488 38.487 0.001 0.000 1.341 31 N HN 0.000 8.308 8.380 0.002 0.073 0.667