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 1acw_1_A DATA FIRST_RESID 1 DATA SEQUENCE VScEDcPEHc STQKAQAKcD NDKcVcEPI 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 V HA 0.000 4.111 4.120 -0.015 0.000 0.244 1 V C 0.000 176.089 176.094 -0.008 0.000 1.182 1 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 1 V CB 0.000 31.817 31.823 -0.009 0.000 1.184 2 S N 0.956 116.650 115.700 -0.011 0.000 2.592 2 S HA 0.076 4.544 4.470 -0.003 0.000 0.271 2 S C -0.042 174.559 174.600 0.001 0.000 1.326 2 S CA 0.296 58.493 58.200 -0.005 0.000 1.024 2 S CB 0.808 64.003 63.200 -0.008 0.000 0.921 2 S HN 0.079 8.379 8.310 -0.017 0.000 0.527 3 c N 3.502 122.106 118.600 0.006 0.000 2.742 3 c HA 0.270 4.846 4.570 0.009 0.000 0.283 3 c C 0.297 174.396 174.090 0.015 0.000 1.451 3 c CA -1.742 54.592 56.329 0.009 0.000 1.785 3 c CB -1.694 40.820 42.510 0.007 0.000 2.664 3 c HN 0.362 8.596 8.230 0.006 0.000 0.544 4 E N -0.553 119.660 120.200 0.021 0.000 3.155 4 E HA 0.048 4.414 4.350 0.027 0.000 0.208 4 E C 0.570 177.202 176.600 0.053 0.000 1.060 4 E CA 0.557 56.975 56.400 0.030 0.000 1.522 4 E CB 0.574 30.289 29.700 0.025 0.000 1.433 4 E HN -0.232 8.062 8.360 0.019 0.076 0.709 5 D N 1.748 122.183 120.400 0.057 0.000 2.183 5 D HA -0.048 4.702 4.640 0.184 0.000 0.203 5 D C 1.385 177.753 176.300 0.112 0.000 0.969 5 D CA 3.787 57.855 54.000 0.113 0.000 0.842 5 D CB 0.618 41.445 40.800 0.045 0.000 0.957 5 D HN 0.007 8.398 8.370 0.035 0.000 0.484 6 c N -0.304 118.320 118.600 0.040 0.000 2.436 6 c HA -0.175 4.398 4.570 0.004 0.000 0.277 6 c C -0.385 173.743 174.090 0.063 0.000 1.241 6 c CA 5.515 61.862 56.329 0.029 0.000 1.721 6 c CB -2.414 40.101 42.510 0.008 0.000 2.043 6 c HN -0.337 7.907 8.230 0.024 0.000 0.472 7 P HA -0.186 4.330 4.420 0.039 -0.073 0.220 7 P C 1.420 178.752 177.300 0.055 0.000 1.152 7 P CA 2.207 65.334 63.100 0.045 0.000 0.812 7 P CB -0.593 31.124 31.700 0.029 0.000 0.792 8 E N 0.433 120.678 120.200 0.075 0.000 2.028 8 E HA -0.348 4.013 4.350 0.018 0.000 0.191 8 E C 1.958 178.576 176.600 0.031 0.000 0.988 8 E CA 3.048 59.479 56.400 0.051 0.000 0.799 8 E CB -0.489 29.253 29.700 0.069 0.000 0.755 8 E HN -0.062 8.173 8.360 0.087 0.177 0.447 9 H N -0.446 118.624 119.070 -0.000 0.000 2.456 9 H HA -0.094 4.462 4.556 -0.000 0.000 0.296 9 H C 2.759 178.087 175.328 -0.000 0.000 1.079 9 H CA 3.847 59.895 56.048 -0.000 0.000 1.322 9 H CB -0.182 29.579 29.762 -0.000 0.000 1.388 9 H HN 0.185 8.548 8.280 0.323 0.111 0.538 10 c N -0.374 118.290 118.600 0.107 0.000 2.467 10 c HA -0.189 4.415 4.570 0.057 0.000 0.279 10 c C 1.400 175.505 174.090 0.025 0.000 1.347 10 c CA 3.426 59.788 56.329 0.056 0.000 1.748 10 c CB -1.902 40.634 42.510 0.044 0.000 1.977 10 c HN -0.215 7.943 8.230 0.116 0.141 0.501 11 S N 0.965 116.672 115.700 0.013 0.000 2.419 11 S HA -0.256 4.319 4.470 0.000 -0.105 0.233 11 S C 1.777 176.366 174.600 -0.018 0.000 1.016 11 S CA 3.905 62.102 58.200 -0.005 0.000 0.974 11 S CB -0.258 62.934 63.200 -0.012 0.000 0.786 11 S HN 0.182 8.362 8.310 0.022 0.142 0.492 12 T N 3.635 118.170 114.554 -0.032 0.000 2.649 12 T HA -0.404 3.914 4.350 -0.054 0.000 0.268 12 T C 0.813 175.502 174.700 -0.019 0.000 1.036 12 T CA 3.896 65.971 62.100 -0.041 0.000 1.157 12 T CB -0.048 68.789 68.868 -0.052 0.000 0.861 12 T HN -0.617 7.475 8.240 -0.035 0.127 0.445 13 Q N -0.286 119.511 119.800 -0.005 0.000 2.302 13 Q HA 0.088 4.426 4.340 -0.004 0.000 0.332 13 Q C -1.179 174.821 176.000 0.000 0.000 0.913 13 Q CA -0.788 55.014 55.803 -0.001 0.000 1.098 13 Q CB -0.094 28.647 28.738 0.005 0.000 1.236 13 Q HN -0.581 7.688 8.270 0.001 0.002 0.436 14 K N -2.935 117.464 120.400 -0.002 0.000 3.016 14 K HA -0.444 3.875 4.320 -0.002 0.000 0.262 14 K C -1.817 174.785 176.600 0.003 0.000 1.043 14 K CA 1.109 57.396 56.287 -0.000 0.000 0.761 14 K CB -1.799 30.700 32.500 -0.001 0.000 1.230 14 K HN 0.167 8.275 8.250 -0.006 0.138 0.485 15 A N -4.017 118.807 122.820 0.007 0.000 2.281 15 A HA 0.311 4.748 4.320 0.009 -0.111 0.329 15 A C -1.631 175.961 177.584 0.013 0.000 1.122 15 A CA -1.117 50.927 52.037 0.011 0.000 0.850 15 A CB 3.240 22.250 19.000 0.016 0.000 1.207 15 A HN 0.122 8.181 8.150 0.006 0.095 0.495 16 Q N -1.536 118.272 119.800 0.013 0.000 2.337 16 Q HA 0.361 4.710 4.340 0.015 0.000 0.270 16 Q C -1.766 174.243 176.000 0.015 0.000 1.043 16 Q CA -1.415 54.396 55.803 0.013 0.000 0.794 16 Q CB 4.356 33.100 28.738 0.009 0.000 1.281 16 Q HN 0.080 8.256 8.270 0.012 0.102 0.446 17 A N 5.742 128.573 122.820 0.018 0.000 2.256 17 A HA 0.308 4.846 4.320 0.014 -0.210 0.317 17 A C -1.517 176.074 177.584 0.012 0.000 1.318 17 A CA -1.560 50.487 52.037 0.016 0.000 0.894 17 A CB 0.940 19.953 19.000 0.022 0.000 1.165 17 A HN 0.356 8.518 8.150 0.020 0.000 0.525 18 K N 5.111 125.516 120.400 0.009 0.000 2.250 18 K HA 0.098 4.423 4.320 0.007 0.000 0.285 18 K C -0.889 175.714 176.600 0.005 0.000 1.097 18 K CA -0.964 55.327 56.287 0.007 0.000 0.913 18 K CB 0.671 33.174 32.500 0.005 0.000 1.179 18 K HN 0.104 8.256 8.250 0.008 0.103 0.462 19 c N 9.832 128.435 118.600 0.005 0.000 2.349 19 c HA 0.178 4.912 4.570 0.002 -0.162 0.348 19 c C -1.119 172.973 174.090 0.003 0.000 1.223 19 c CA -0.985 55.346 56.329 0.004 0.000 1.746 19 c CB -1.601 40.912 42.510 0.004 0.000 2.360 19 c HN 0.631 8.865 8.230 0.007 0.000 0.533 20 D N 9.014 129.415 120.400 0.002 0.000 2.947 20 D HA 0.125 4.766 4.640 0.001 0.000 0.224 20 D C -0.754 175.546 176.300 0.000 0.000 1.230 20 D CA 0.116 54.117 54.000 0.001 0.000 0.871 20 D CB 3.667 44.468 40.800 0.002 0.000 1.671 20 D HN 0.288 8.540 8.370 0.001 0.119 0.507 21 N N 3.865 122.565 118.700 0.000 0.000 2.721 21 N HA -0.396 4.344 4.740 -0.000 0.000 0.249 21 N C -0.962 174.547 175.510 -0.001 0.000 1.072 21 N CA 1.305 54.355 53.050 -0.000 0.000 0.710 21 N CB -0.507 37.980 38.487 -0.000 0.000 0.993 21 N HN 0.676 9.056 8.380 0.001 0.000 0.547 22 D N -7.442 112.957 120.400 -0.001 0.000 2.870 22 D HA -0.471 4.168 4.640 -0.002 0.000 0.228 22 D C -2.150 174.148 176.300 -0.003 0.000 1.147 22 D CA 1.879 55.878 54.000 -0.002 0.000 0.757 22 D CB -0.005 40.793 40.800 -0.003 0.000 1.091 22 D HN 0.305 8.663 8.370 -0.001 0.011 0.429 23 K N -1.750 118.649 120.400 -0.002 0.000 2.604 23 K HA 0.256 4.574 4.320 -0.003 0.000 0.247 23 K C -1.566 175.033 176.600 -0.001 0.000 0.956 23 K CA -1.244 55.042 56.287 -0.002 0.000 0.896 23 K CB 2.135 34.634 32.500 -0.001 0.000 1.131 23 K HN -0.464 7.638 8.250 -0.001 0.147 0.440 24 c N 6.352 124.951 118.600 -0.002 0.000 2.482 24 c HA 0.181 4.918 4.570 0.002 -0.165 0.378 24 c C -0.467 173.624 174.090 0.001 0.000 1.284 24 c CA -1.035 55.294 56.329 0.000 0.000 1.826 24 c CB -0.938 41.571 42.510 -0.002 0.000 2.473 24 c HN 0.782 9.010 8.230 -0.004 0.000 0.562 25 V N 10.969 130.885 119.914 0.003 0.000 2.257 25 V HA 0.191 4.313 4.120 0.003 0.000 0.269 25 V C -1.020 175.079 176.094 0.007 0.000 1.040 25 V CA -0.775 61.528 62.300 0.004 0.000 0.813 25 V CB 0.009 31.834 31.823 0.004 0.000 1.065 25 V HN 0.217 8.335 8.190 0.004 0.074 0.457 26 c N 9.838 128.443 118.600 0.008 0.000 2.576 26 c HA -0.052 4.674 4.570 0.016 -0.147 0.401 26 c C -0.360 173.737 174.090 0.011 0.000 1.314 26 c CA 0.220 56.557 56.329 0.013 0.000 1.855 26 c CB -0.778 41.742 42.510 0.017 0.000 2.537 26 c HN 0.685 8.919 8.230 0.006 0.000 0.578 27 E N 7.663 127.870 120.200 0.012 0.000 2.267 27 E HA 0.486 4.841 4.350 0.008 0.000 0.248 27 E C -2.227 174.379 176.600 0.010 0.000 0.899 27 E CA -3.301 53.105 56.400 0.009 0.000 0.764 27 E CB 2.080 31.785 29.700 0.007 0.000 1.227 27 E HN 0.608 8.852 8.360 0.013 0.123 0.421 28 P HA 0.158 4.584 4.420 0.011 0.000 0.278 28 P C -1.178 176.126 177.300 0.007 0.000 1.258 28 P CA -1.001 62.105 63.100 0.010 0.000 0.811 28 P CB 0.965 32.671 31.700 0.011 0.000 1.063 29 I N 0.000 120.573 120.570 0.006 0.000 0.000 29 I HA 0.000 4.172 4.170 0.004 0.000 0.000 29 I CA 0.000 61.302 61.300 0.004 0.000 0.000 29 I CB 0.000 38.002 38.000 0.003 0.000 0.000 29 I HN 0.000 8.336 8.210 0.006 -0.123 0.000