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 1fu3_1_A DATA FIRST_RESID 1 DATA SEQUENCE WcKQSGEMcN LLDQNccDGY cIVLVcT 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 W HA 0.000 4.654 4.660 -0.011 0.000 0.303 1 W C 0.000 176.510 176.519 -0.016 0.000 1.175 1 W CA 0.000 57.338 57.345 -0.012 0.000 1.226 1 W CB 0.000 29.453 29.460 -0.011 0.000 1.126 2 c N 2.387 120.739 118.600 -0.414 0.000 2.362 2 c HA 0.160 4.531 4.570 -0.332 0.000 0.363 2 c C -0.659 173.041 174.090 -0.650 0.000 1.220 2 c CA -1.637 54.438 56.329 -0.424 0.000 2.379 2 c CB 2.774 45.147 42.510 -0.229 0.000 2.351 2 c HN -0.100 7.966 8.230 -0.273 0.000 0.582 3 K N 1.120 121.253 120.400 -0.444 0.000 2.235 3 K HA 0.135 4.130 4.320 -0.542 0.000 0.266 3 K C -0.842 175.613 176.600 -0.242 0.000 0.980 3 K CA -1.047 55.007 56.287 -0.389 0.000 0.849 3 K CB 1.625 33.975 32.500 -0.249 0.000 1.098 3 K HN -0.031 8.030 8.250 -0.314 0.000 0.445 4 Q N 4.583 124.254 119.800 -0.216 0.000 2.368 4 Q HA -0.295 3.967 4.340 -0.130 0.000 0.331 4 Q C -0.378 175.564 176.000 -0.097 0.000 1.086 4 Q CA 0.928 56.650 55.803 -0.135 0.000 1.031 4 Q CB 0.482 29.156 28.738 -0.106 0.000 1.125 4 Q HN 0.511 8.627 8.270 -0.257 0.000 0.389 5 S N 7.555 123.209 115.700 -0.077 0.000 2.560 5 S HA -0.332 4.106 4.470 -0.053 0.000 0.323 5 S C -0.282 174.297 174.600 -0.035 0.000 1.191 5 S CA 2.049 60.219 58.200 -0.051 0.000 1.231 5 S CB -0.941 62.236 63.200 -0.039 0.000 1.224 5 S HN 0.520 8.784 8.310 -0.078 0.000 0.545 6 G N 5.073 113.855 108.800 -0.030 0.000 2.559 6 G HA2 -0.174 3.886 3.960 -0.009 0.000 0.202 6 G HA3 -0.174 3.775 3.960 -0.018 0.000 0.202 6 G C -0.750 174.139 174.900 -0.019 0.000 0.992 6 G CA -0.275 44.814 45.100 -0.018 0.000 0.764 6 G HN 0.144 8.381 8.290 -0.036 0.031 0.525 7 E N -0.143 120.039 120.200 -0.031 0.000 2.790 7 E HA 0.251 4.592 4.350 -0.015 0.000 0.256 7 E C -0.809 175.786 176.600 -0.009 0.000 1.246 7 E CA -1.579 54.806 56.400 -0.024 0.000 1.041 7 E CB 1.757 31.427 29.700 -0.049 0.000 1.272 7 E HN -0.085 8.248 8.360 -0.044 0.000 0.603 8 M N 0.555 120.157 119.600 0.004 0.000 2.307 8 M HA -0.165 4.502 4.480 0.015 -0.178 0.346 8 M C -0.551 175.760 176.300 0.017 0.000 1.552 8 M CA 1.276 56.586 55.300 0.017 0.000 1.116 8 M CB -0.416 32.202 32.600 0.030 0.000 1.889 8 M HN 0.192 8.486 8.290 0.007 0.000 0.460 9 c N 4.039 122.650 118.600 0.017 0.000 3.017 9 c HA 0.463 5.044 4.570 0.018 0.000 0.380 9 c C -2.065 172.043 174.090 0.029 0.000 1.583 9 c CA -3.143 53.198 56.329 0.019 0.000 1.616 9 c CB 3.241 45.760 42.510 0.014 0.000 2.145 9 c HN -0.114 8.007 8.230 0.017 0.120 0.466 10 N N -1.342 117.378 118.700 0.033 0.000 2.229 10 N HA 0.229 4.989 4.740 0.033 0.000 0.298 10 N C -0.665 174.871 175.510 0.043 0.000 1.114 10 N CA -0.660 52.412 53.050 0.036 0.000 0.776 10 N CB 3.083 41.593 38.487 0.037 0.000 1.501 10 N HN 0.162 8.560 8.380 0.030 0.000 0.474 11 L N 1.647 122.895 121.223 0.041 0.000 2.492 11 L HA -0.087 4.289 4.340 0.060 0.000 0.223 11 L C 0.225 177.125 176.870 0.050 0.000 1.132 11 L CA 1.952 56.821 54.840 0.047 0.000 0.850 11 L CB 0.512 42.591 42.059 0.034 0.000 0.966 11 L HN 0.415 8.666 8.230 0.034 0.000 0.454 12 L N -3.559 117.689 121.223 0.043 0.000 2.624 12 L HA 0.135 4.502 4.340 0.045 0.000 0.222 12 L C -0.349 176.544 176.870 0.039 0.000 1.046 12 L CA 0.819 55.683 54.840 0.040 0.000 0.872 12 L CB 0.250 42.327 42.059 0.031 0.000 1.190 12 L HN -0.741 7.467 8.230 0.038 0.045 0.487 13 D N -0.987 119.435 120.400 0.036 0.000 3.010 13 D HA 0.186 4.844 4.640 0.030 0.000 0.347 13 D C -1.140 175.180 176.300 0.033 0.000 1.340 13 D CA -0.911 53.109 54.000 0.033 0.000 0.858 13 D CB -0.036 40.784 40.800 0.034 0.000 1.111 13 D HN -0.548 7.990 8.370 0.036 -0.147 0.482 14 Q N -0.975 118.842 119.800 0.027 0.000 2.312 14 Q HA -0.064 4.288 4.340 0.021 0.000 0.236 14 Q C -1.121 174.870 176.000 -0.015 0.000 0.965 14 Q CA -0.177 55.633 55.803 0.013 0.000 0.894 14 Q CB 1.231 29.982 28.738 0.022 0.000 1.225 14 Q HN -0.220 8.070 8.270 0.034 0.000 0.478 15 N N 1.016 119.697 118.700 -0.032 0.000 2.622 15 N HA 0.158 4.857 4.740 -0.069 0.000 0.293 15 N C -1.523 173.920 175.510 -0.111 0.000 1.788 15 N CA -0.003 53.012 53.050 -0.058 0.000 0.860 15 N CB 1.467 39.952 38.487 -0.003 0.000 1.388 15 N HN 0.468 8.831 8.380 -0.028 0.000 0.496 16 c N -0.810 117.718 118.600 -0.121 0.000 2.727 16 c HA -0.164 4.451 4.570 -0.133 -0.124 0.401 16 c C 1.345 175.347 174.090 -0.147 0.000 1.294 16 c CA 0.853 57.103 56.329 -0.131 0.000 2.134 16 c CB -0.166 42.277 42.510 -0.111 0.000 2.724 16 c HN -0.018 8.308 8.230 -0.118 -0.167 0.677 17 c N 1.950 120.464 118.600 -0.144 0.000 2.432 17 c HA -0.274 4.211 4.570 -0.142 0.000 0.277 17 c C 0.274 174.299 174.090 -0.108 0.000 1.249 17 c CA 2.649 58.900 56.329 -0.131 0.000 1.725 17 c CB -0.203 42.234 42.510 -0.122 0.000 2.028 17 c HN 0.443 8.589 8.230 -0.140 0.000 0.477 18 D N -3.146 117.194 120.400 -0.100 0.000 3.484 18 D HA 0.059 4.633 4.640 -0.109 0.000 0.315 18 D C -1.254 174.999 176.300 -0.079 0.000 1.516 18 D CA 0.292 54.237 54.000 -0.091 0.000 0.755 18 D CB 0.039 40.804 40.800 -0.060 0.000 1.306 18 D HN -0.012 8.301 8.370 -0.095 0.000 0.615 19 G N -0.921 107.814 108.800 -0.109 0.000 3.420 19 G HA2 0.238 4.218 3.960 0.033 0.000 0.183 19 G HA3 0.238 4.413 3.960 0.016 -0.205 0.183 19 G C -2.122 172.711 174.900 -0.111 0.000 1.315 19 G CA 0.209 45.293 45.100 -0.027 0.000 0.958 19 G HN -0.044 8.158 8.290 -0.147 0.000 0.745 20 Y N -3.286 117.003 120.300 -0.019 0.000 2.713 20 Y HA 0.108 4.795 4.550 -0.013 -0.145 0.335 20 Y C -1.946 173.945 175.900 -0.015 0.000 1.222 20 Y CA -0.120 57.971 58.100 -0.014 0.000 1.061 20 Y CB 3.579 42.033 38.460 -0.011 0.000 1.314 20 Y HN -0.640 7.706 8.280 0.109 0.000 0.453 21 c N 2.304 121.036 118.600 0.220 0.000 2.264 21 c HA 0.400 5.144 4.570 0.073 -0.130 0.324 21 c C -0.995 173.155 174.090 0.100 0.000 1.267 21 c CA -1.865 54.531 56.329 0.110 0.000 1.618 21 c CB -0.523 42.033 42.510 0.076 0.000 2.278 21 c HN 0.507 8.935 8.230 0.330 0.000 0.499 22 I N 5.575 126.183 120.570 0.063 0.000 2.404 22 I HA 0.594 4.784 4.170 0.033 0.000 0.293 22 I C -0.163 175.969 176.117 0.025 0.000 0.992 22 I CA -2.002 59.320 61.300 0.036 0.000 1.149 22 I CB 0.802 38.816 38.000 0.025 0.000 1.315 22 I HN 0.023 8.266 8.210 0.055 0.000 0.446 23 V N 4.373 124.298 119.914 0.019 0.000 0.665 23 V HA -0.587 3.540 4.120 0.012 0.000 0.092 23 V C -0.549 175.556 176.094 0.019 0.000 1.146 23 V CA 3.170 65.479 62.300 0.015 0.000 3.179 23 V CB -0.613 31.217 31.823 0.011 0.000 0.385 23 V HN 0.661 8.861 8.190 0.017 0.000 0.368 24 L N -3.617 117.617 121.223 0.018 0.000 3.631 24 L HA 0.245 4.598 4.340 0.022 0.000 0.346 24 L C -1.607 175.273 176.870 0.017 0.000 1.329 24 L CA -0.442 54.409 54.840 0.019 0.000 1.018 24 L CB 1.868 43.936 42.059 0.016 0.000 1.412 24 L HN -0.132 8.097 8.230 0.016 0.011 0.618 25 V N -4.281 115.644 119.914 0.018 0.000 2.733 25 V HA 0.809 5.207 4.120 0.008 -0.274 0.306 25 V C -0.709 175.394 176.094 0.014 0.000 1.084 25 V CA -2.494 59.812 62.300 0.011 0.000 0.905 25 V CB 1.944 33.772 31.823 0.008 0.000 1.010 25 V HN -0.177 8.026 8.190 0.021 0.000 0.424 26 c N 6.274 124.875 118.600 0.002 0.000 2.700 26 c HA 0.259 4.995 4.570 0.018 -0.155 0.397 26 c C -0.120 173.972 174.090 0.004 0.000 1.301 26 c CA 1.457 57.786 56.329 -0.000 0.000 2.219 26 c CB -0.056 42.433 42.510 -0.035 0.000 2.699 26 c HN 0.538 8.764 8.230 -0.006 0.000 0.669 27 T N 0.000 114.565 114.554 0.018 0.000 3.816 27 T HA 0.000 4.354 4.350 0.006 0.000 0.228 27 T CA 0.000 62.111 62.100 0.019 0.000 1.349 27 T CB 0.000 68.893 68.868 0.042 0.000 0.612 27 T HN 0.000 8.257 8.240 0.028 0.000 0.658