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 1v28_11_A DATA FIRST_RESID 1 DATA SEQUENCE ENFAGGcATG FMRTADGRcK PTF 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 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 1 E C 0.000 176.616 176.600 0.027 0.000 1.382 1 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 1 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 2 N N 4.460 123.192 118.700 0.054 0.000 2.664 2 N HA 0.192 4.994 4.740 0.103 0.000 0.257 2 N C -0.849 174.785 175.510 0.207 0.000 1.108 2 N CA -0.137 52.977 53.050 0.106 0.000 0.822 2 N CB 0.203 38.739 38.487 0.082 0.000 1.199 2 N HN 0.285 8.694 8.380 0.049 0.000 0.529 3 F N 2.309 122.265 119.950 0.010 0.000 2.526 3 F HA -0.454 4.084 4.527 0.018 0.000 0.225 3 F C -1.522 174.283 175.800 0.009 0.000 1.031 3 F CA 0.509 58.517 58.000 0.013 0.000 0.915 3 F CB -0.993 38.014 39.000 0.011 0.000 0.952 3 F HN 0.070 8.534 8.300 0.138 -0.082 0.834 4 A N 4.511 127.390 122.820 0.098 0.000 2.858 4 A HA 0.288 4.698 4.320 0.150 0.000 0.232 4 A C -1.152 176.456 177.584 0.040 0.000 1.258 4 A CA -0.643 51.450 52.037 0.093 0.000 0.909 4 A CB 2.240 21.268 19.000 0.045 0.000 1.491 4 A HN -0.276 7.870 8.150 -0.006 0.000 0.472 5 G N -4.110 104.710 108.800 0.034 0.000 3.377 5 G HA2 0.113 4.078 3.960 0.009 0.000 0.257 5 G HA3 0.113 4.092 3.960 0.031 0.000 0.257 5 G C -0.465 174.439 174.900 0.006 0.000 1.038 5 G CA -0.282 44.830 45.100 0.020 0.000 0.809 5 G HN 0.190 8.502 8.290 0.037 0.000 0.526 6 G N -0.623 108.175 108.800 -0.004 0.000 2.389 6 G HA2 0.338 4.294 3.960 -0.007 0.000 0.317 6 G HA3 0.338 4.283 3.960 -0.025 0.000 0.317 6 G C -0.946 173.935 174.900 -0.032 0.000 1.137 6 G CA -0.704 44.386 45.100 -0.017 0.000 0.870 6 G HN -0.404 7.828 8.290 -0.004 0.056 0.496 7 c N 0.458 119.041 118.600 -0.027 0.000 2.531 7 c HA 0.259 4.814 4.570 -0.025 0.000 0.369 7 c C -1.074 172.900 174.090 -0.192 0.000 1.258 7 c CA -1.756 54.556 56.329 -0.029 0.000 1.876 7 c CB 2.386 44.960 42.510 0.106 0.000 2.256 7 c HN 0.115 8.336 8.230 -0.015 0.000 0.510 8 A N 0.489 122.981 122.820 -0.547 0.000 2.336 8 A HA 0.223 4.249 4.320 -0.489 0.000 0.278 8 A C 1.596 179.058 177.584 -0.204 0.000 1.371 8 A CA 0.212 51.816 52.037 -0.722 0.000 0.842 8 A CB 0.564 18.335 19.000 -2.049 0.000 1.363 8 A HN 0.001 7.726 8.150 -0.708 0.000 0.517 9 T N -0.505 113.986 114.554 -0.106 0.000 2.275 9 T HA -0.278 4.076 4.350 0.006 0.000 0.215 9 T C 1.469 176.259 174.700 0.150 0.000 1.557 9 T CA 3.066 65.192 62.100 0.043 0.000 1.287 9 T CB -0.282 68.623 68.868 0.061 0.000 0.868 9 T HN 0.090 8.214 8.240 -0.193 0.000 0.385 10 G N 1.022 109.961 108.800 0.231 0.000 3.741 10 G HA2 0.126 4.172 3.960 0.144 0.000 0.263 10 G HA3 0.126 4.180 3.960 0.157 0.000 0.263 10 G C -2.274 172.791 174.900 0.275 0.000 1.175 10 G CA -0.869 44.351 45.100 0.201 0.000 1.642 10 G HN 0.172 8.608 8.290 0.242 0.000 0.644 11 F N 1.925 121.884 119.950 0.015 0.000 2.391 11 F HA 0.243 4.945 4.527 0.013 -0.167 0.359 11 F C -1.042 174.759 175.800 0.002 0.000 1.122 11 F CA -0.792 57.213 58.000 0.008 0.000 1.120 11 F CB 1.489 40.488 39.000 -0.000 0.000 1.142 11 F HN -0.579 7.895 8.300 0.421 0.078 0.483 12 M N 6.162 125.788 119.600 0.042 0.000 2.264 12 M HA 0.271 4.785 4.480 0.057 0.000 0.352 12 M C -0.657 175.654 176.300 0.018 0.000 1.173 12 M CA -0.893 54.426 55.300 0.031 0.000 1.075 12 M CB 3.003 35.600 32.600 -0.005 0.000 1.621 12 M HN 1.209 9.354 8.290 -0.074 0.100 0.457 13 R N 7.774 128.291 120.500 0.028 0.000 2.502 13 R HA -0.015 4.466 4.340 0.022 -0.127 0.292 13 R C -0.005 176.290 176.300 -0.008 0.000 0.998 13 R CA 0.469 56.577 56.100 0.014 0.000 1.056 13 R CB -0.684 29.625 30.300 0.015 0.000 0.939 13 R HN 0.456 8.747 8.270 0.035 0.000 0.411 14 T N 4.008 118.550 114.554 -0.020 0.000 2.913 14 T HA 0.247 4.579 4.350 -0.031 0.000 0.287 14 T C 1.130 175.817 174.700 -0.021 0.000 1.008 14 T CA -1.556 60.527 62.100 -0.029 0.000 1.067 14 T CB 1.727 70.570 68.868 -0.042 0.000 0.996 14 T HN 0.800 8.955 8.240 -0.020 0.073 0.513 15 A N 4.783 127.592 122.820 -0.018 0.000 2.009 15 A HA -0.311 4.005 4.320 -0.007 0.000 0.222 15 A C 1.068 178.647 177.584 -0.009 0.000 1.175 15 A CA 2.618 54.649 52.037 -0.010 0.000 0.651 15 A CB -1.059 17.935 19.000 -0.010 0.000 0.815 15 A HN 0.702 8.840 8.150 -0.021 0.000 0.459 16 D N -3.135 117.256 120.400 -0.015 0.000 2.350 16 D HA -0.082 4.556 4.640 -0.002 0.000 0.216 16 D C 0.797 177.085 176.300 -0.020 0.000 0.968 16 D CA -0.517 53.475 54.000 -0.013 0.000 0.894 16 D CB 0.153 40.941 40.800 -0.019 0.000 0.909 16 D HN -0.279 8.054 8.370 -0.020 0.025 0.520 17 G N -0.241 108.543 108.800 -0.026 0.000 2.356 17 G HA2 -0.346 3.601 3.960 -0.021 0.000 0.233 17 G HA3 -0.346 3.596 3.960 -0.029 0.000 0.233 17 G C -1.606 173.246 174.900 -0.079 0.000 1.105 17 G CA 0.125 45.203 45.100 -0.036 0.000 0.861 17 G HN 0.383 8.442 8.290 -0.022 0.217 0.493 18 R N -2.421 118.043 120.500 -0.059 0.000 2.808 18 R HA 0.433 4.711 4.340 -0.103 0.000 0.272 18 R C -1.519 174.783 176.300 0.003 0.000 0.995 18 R CA -2.405 53.658 56.100 -0.062 0.000 0.917 18 R CB 4.100 34.359 30.300 -0.069 0.000 1.217 18 R HN -0.768 7.552 8.270 -0.039 -0.074 0.471 19 c N 1.276 119.924 118.600 0.079 0.000 2.394 19 c HA 0.071 4.841 4.570 0.156 -0.107 0.362 19 c C -0.458 173.740 174.090 0.180 0.000 1.268 19 c CA -0.278 56.193 56.329 0.237 0.000 1.828 19 c CB -1.666 41.067 42.510 0.371 0.000 2.442 19 c HN 0.579 8.847 8.230 0.063 0.000 0.549 20 K N 6.184 126.483 120.400 -0.167 0.000 2.397 20 K HA 0.606 4.414 4.320 -0.853 0.000 0.253 20 K C -2.652 173.416 176.600 -0.887 0.000 0.932 20 K CA -3.341 52.570 56.287 -0.626 0.000 0.795 20 K CB 2.973 35.300 32.500 -0.288 0.000 1.159 20 K HN 0.463 8.605 8.250 -0.066 0.068 0.424 21 P HA 0.472 4.800 4.420 -0.433 -0.168 0.276 21 P C 0.353 177.488 177.300 -0.275 0.000 1.230 21 P CA -0.522 62.133 63.100 -0.743 0.000 0.776 21 P CB 0.700 32.046 31.700 -0.590 0.000 0.888 22 T N 0.475 114.983 114.554 -0.076 0.000 2.904 22 T HA -0.194 4.113 4.350 -0.072 0.000 0.267 22 T C -0.252 174.461 174.700 0.022 0.000 1.059 22 T CA 1.509 63.600 62.100 -0.015 0.000 1.137 22 T CB 0.462 69.367 68.868 0.062 0.000 0.879 22 T HN 0.377 8.610 8.240 -0.011 0.000 0.467 23 F N 0.000 119.917 119.950 -0.054 0.000 2.286 23 F HA 0.000 4.508 4.527 -0.032 0.000 0.279 23 F CA 0.000 57.982 58.000 -0.031 0.000 1.383 23 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 23 F HN 0.000 8.413 8.300 0.221 0.020 0.574