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 1kcp_1_A DATA FIRST_RESID 1 DATA SEQUENCE cRIXNQKcFQ HLDDccSRKc NRFNKcV 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 4.580 4.570 0.017 0.000 0.325 1 c C 0.000 174.098 174.090 0.014 0.000 1.270 1 c CA 0.000 56.337 56.329 0.014 0.000 1.963 1 c CB 0.000 42.517 42.510 0.012 0.000 2.134 2 R N 1.078 121.588 120.500 0.016 0.000 2.457 2 R HA 0.480 4.826 4.340 0.011 0.000 0.284 2 R C -0.072 176.232 176.300 0.007 0.000 1.024 2 R CA -0.751 55.356 56.100 0.012 0.000 1.025 2 R CB 2.197 32.505 30.300 0.013 0.000 1.063 2 R HN 0.715 8.882 8.270 0.019 0.114 0.493 6 Q N 1.509 121.299 119.800 -0.016 0.000 2.221 6 Q HA 0.180 4.503 4.340 -0.028 0.000 0.242 6 Q C -0.990 174.982 176.000 -0.047 0.000 0.940 6 Q CA -0.533 55.254 55.803 -0.027 0.000 0.896 6 Q CB 1.932 30.657 28.738 -0.021 0.000 1.226 6 Q HN -0.330 7.932 8.270 -0.012 0.000 0.463 7 K N 0.935 121.291 120.400 -0.074 0.000 2.451 7 K HA 0.424 4.879 4.320 -0.135 -0.216 0.280 7 K C -0.440 176.031 176.600 -0.216 0.000 1.020 7 K CA -0.016 56.185 56.287 -0.142 0.000 1.008 7 K CB -0.581 31.830 32.500 -0.148 0.000 0.917 7 K HN 0.175 8.388 8.250 -0.062 0.000 0.478 8 c N -0.196 118.209 118.600 -0.325 0.000 3.321 8 c HA 0.479 4.787 4.570 -0.436 0.000 0.329 8 c C -2.188 171.573 174.090 -0.549 0.000 1.394 8 c CA -1.586 54.521 56.329 -0.370 0.000 1.291 8 c CB 2.698 45.147 42.510 -0.101 0.000 1.606 8 c HN 0.778 8.720 8.230 -0.297 0.110 0.463 9 F N -1.624 118.348 119.950 0.037 0.000 2.444 9 F HA 0.315 4.796 4.527 -0.076 0.000 0.342 9 F C 1.050 176.875 175.800 0.042 0.000 1.121 9 F CA -0.692 57.298 58.000 -0.017 0.000 0.997 9 F CB 1.814 40.797 39.000 -0.029 0.000 1.130 9 F HN 0.065 8.405 8.300 0.067 0.000 0.454 10 Q N 4.214 124.088 119.800 0.123 0.000 2.368 10 Q HA -0.317 4.075 4.340 0.088 0.000 0.210 10 Q C 0.127 176.228 176.000 0.168 0.000 0.982 10 Q CA 2.150 58.012 55.803 0.099 0.000 0.884 10 Q CB -0.699 28.057 28.738 0.031 0.000 0.933 10 Q HN 0.704 9.011 8.270 0.062 0.000 0.460 11 H N -5.455 113.669 119.070 0.090 0.000 2.556 11 H HA -0.003 4.576 4.556 0.039 0.000 0.268 11 H C -0.360 175.006 175.328 0.063 0.000 0.996 11 H CA -0.665 55.418 56.048 0.059 0.000 1.157 11 H CB -0.263 29.521 29.762 0.037 0.000 1.355 11 H HN -0.456 7.911 8.280 0.222 0.046 0.597 12 L N 2.040 123.449 121.223 0.310 0.000 2.324 12 L HA 0.090 4.461 4.340 0.052 0.000 0.274 12 L C -0.555 176.381 176.870 0.110 0.000 1.012 12 L CA -0.952 53.985 54.840 0.161 0.000 0.859 12 L CB 1.055 43.262 42.059 0.247 0.000 1.224 12 L HN -0.323 7.968 8.230 0.371 0.162 0.429 13 D N 2.039 122.476 120.400 0.062 0.000 2.378 13 D HA -0.188 4.482 4.640 0.050 0.000 0.227 13 D C -0.050 176.270 176.300 0.035 0.000 1.012 13 D CA 1.163 55.190 54.000 0.044 0.000 0.905 13 D CB -0.079 40.739 40.800 0.029 0.000 0.895 13 D HN 0.287 8.683 8.370 0.042 0.000 0.532 14 D N -1.586 118.836 120.400 0.037 0.000 3.008 14 D HA -0.040 4.614 4.640 0.022 0.000 0.242 14 D C -1.690 174.626 176.300 0.028 0.000 1.222 14 D CA -1.350 52.668 54.000 0.029 0.000 0.883 14 D CB -1.728 39.089 40.800 0.028 0.000 1.110 14 D HN -0.074 8.255 8.370 0.047 0.069 0.455 15 c N -0.736 117.879 118.600 0.025 0.000 2.307 15 c HA 0.435 5.168 4.570 0.016 -0.153 0.340 15 c C 2.252 176.351 174.090 0.015 0.000 1.275 15 c CA -0.487 55.853 56.329 0.019 0.000 1.811 15 c CB 0.703 43.223 42.510 0.017 0.000 2.372 15 c HN -0.303 7.859 8.230 0.027 0.084 0.531 16 c N 6.359 124.966 118.600 0.012 0.000 2.401 16 c HA -0.344 4.232 4.570 0.010 0.000 0.286 16 c C 1.184 175.279 174.090 0.009 0.000 1.332 16 c CA 2.614 58.949 56.329 0.010 0.000 1.795 16 c CB -1.620 40.895 42.510 0.008 0.000 1.922 16 c HN 1.136 9.372 8.230 0.011 0.000 0.520 17 S N -2.398 113.307 115.700 0.010 0.000 2.535 17 S HA 0.008 4.483 4.470 0.008 0.000 0.214 17 S C 0.095 174.702 174.600 0.010 0.000 0.980 17 S CA 0.111 58.317 58.200 0.009 0.000 0.907 17 S CB 0.680 63.886 63.200 0.010 0.000 0.790 17 S HN -0.216 8.058 8.310 0.010 0.041 0.510 18 R N -2.141 118.367 120.500 0.012 0.000 2.371 18 R HA -0.307 4.083 4.340 0.014 -0.042 0.250 18 R C -2.099 174.211 176.300 0.016 0.000 0.674 18 R CA 2.045 58.153 56.100 0.014 0.000 1.663 18 R CB -0.935 29.372 30.300 0.011 0.000 1.263 18 R HN 0.219 8.313 8.270 0.013 0.183 0.512 19 K N -0.908 119.501 120.400 0.015 0.000 2.324 19 K HA 0.169 4.500 4.320 0.018 0.000 0.253 19 K C -2.298 174.310 176.600 0.014 0.000 0.932 19 K CA -1.345 54.951 56.287 0.015 0.000 0.799 19 K CB 2.211 34.717 32.500 0.010 0.000 1.154 19 K HN -0.385 7.812 8.250 0.013 0.061 0.425 20 c N 5.268 123.877 118.600 0.014 0.000 2.370 20 c HA 0.610 5.331 4.570 0.002 -0.149 0.354 20 c C -0.573 173.512 174.090 -0.009 0.000 1.218 20 c CA -1.692 54.639 56.329 0.004 0.000 2.154 20 c CB 0.433 42.948 42.510 0.009 0.000 2.391 20 c HN 0.663 8.905 8.230 0.021 0.000 0.540 21 N N 5.532 124.220 118.700 -0.021 0.000 2.815 21 N HA 0.412 5.112 4.740 -0.066 0.000 0.315 21 N C 0.024 175.459 175.510 -0.125 0.000 1.320 21 N CA -0.891 52.123 53.050 -0.060 0.000 0.846 21 N CB 1.553 40.022 38.487 -0.029 0.000 1.344 21 N HN 0.754 9.027 8.380 -0.009 0.101 0.593 22 R N -1.561 118.773 120.500 -0.275 0.000 2.241 22 R HA -0.126 4.079 4.340 -0.225 0.000 0.224 22 R C 0.026 176.080 176.300 -0.411 0.000 1.101 22 R CA 2.162 58.033 56.100 -0.381 0.000 0.995 22 R CB -0.813 29.190 30.300 -0.494 0.000 0.870 22 R HN 0.650 8.732 8.270 -0.315 0.000 0.463 23 F N -0.212 119.722 119.950 -0.026 0.000 2.773 23 F HA 0.079 4.590 4.527 -0.027 0.000 0.304 23 F C -0.255 175.514 175.800 -0.051 0.000 1.129 23 F CA -0.877 57.104 58.000 -0.032 0.000 1.378 23 F CB -0.858 38.126 39.000 -0.027 0.000 1.095 23 F HN -0.074 8.370 8.300 -0.278 -0.310 0.565 24 N N -5.062 113.660 118.700 0.037 0.000 2.952 24 N HA -0.437 4.325 4.740 -0.095 -0.079 0.245 24 N C -1.934 173.539 175.510 -0.062 0.000 1.029 24 N CA 0.989 54.005 53.050 -0.058 0.000 0.870 24 N CB -1.651 36.766 38.487 -0.117 0.000 1.121 24 N HN -0.355 7.933 8.380 -0.016 0.082 0.559 25 K N -1.353 119.050 120.400 0.005 0.000 2.203 25 K HA 0.512 4.990 4.320 -0.024 -0.173 0.251 25 K C -1.315 175.288 176.600 0.005 0.000 0.944 25 K CA -2.163 54.128 56.287 0.007 0.000 0.829 25 K CB 3.302 35.836 32.500 0.058 0.000 1.125 25 K HN -0.657 7.580 8.250 0.050 0.043 0.430 26 c N 4.636 123.234 118.600 -0.003 0.000 2.499 26 c HA 0.449 5.182 4.570 0.005 -0.160 0.386 26 c C 0.760 174.858 174.090 0.013 0.000 1.293 26 c CA 0.437 56.768 56.329 0.004 0.000 1.884 26 c CB -1.575 40.935 42.510 0.000 0.000 2.509 26 c HN 0.122 8.345 8.230 -0.011 0.000 0.566 27 V N 0.000 119.925 119.914 0.018 0.000 2.409 27 V HA 0.000 4.137 4.120 0.028 0.000 0.244 27 V CA 0.000 62.313 62.300 0.021 0.000 1.235 27 V CB 0.000 31.836 31.823 0.021 0.000 1.184 27 V HN 0.000 8.199 8.190 0.016 0.000 0.556