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 1rji_1_A DATA FIRST_RESID 1 DATA SEQUENCE TPYPVNcKTD RDcVMcGLGI ScKNGYcQGc T 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 T HA 0.000 4.395 4.350 0.074 0.000 0.228 1 T C 0.000 174.762 174.700 0.103 0.000 1.109 1 T CA 0.000 62.150 62.100 0.084 0.000 1.349 1 T CB 0.000 68.930 68.868 0.103 0.000 0.612 2 P HA 0.279 4.736 4.420 0.061 0.000 0.235 2 P C -2.204 175.108 177.300 0.020 0.000 1.725 2 P CA -0.367 62.768 63.100 0.058 0.000 0.894 2 P CB -1.158 30.558 31.700 0.026 0.000 1.704 3 Y N 1.500 121.774 120.300 -0.043 0.000 2.222 3 Y HA -0.054 4.426 4.550 -0.117 0.000 0.290 3 Y C -0.263 175.546 175.900 -0.151 0.000 1.123 3 Y CA 3.421 61.463 58.100 -0.097 0.000 1.120 3 Y CB -0.973 37.440 38.460 -0.078 0.000 1.060 3 Y HN -0.639 7.665 8.280 0.223 0.109 0.508 4 P HA 0.084 4.485 4.420 -0.032 0.000 0.261 4 P C -1.885 175.466 177.300 0.086 0.000 1.352 4 P CA -0.089 63.035 63.100 0.039 0.000 0.891 4 P CB -0.069 31.664 31.700 0.055 0.000 1.383 5 V N 0.166 120.140 119.914 0.100 0.000 2.339 5 V HA 0.072 4.259 4.120 0.112 0.000 0.261 5 V C -1.802 174.425 176.094 0.222 0.000 1.058 5 V CA -0.945 61.431 62.300 0.127 0.000 0.897 5 V CB -0.404 31.471 31.823 0.086 0.000 1.052 5 V HN -0.585 7.573 8.190 0.075 0.077 0.480 6 N N 4.663 123.507 118.700 0.240 0.000 2.476 6 N HA 0.071 5.096 4.740 0.317 -0.095 0.275 6 N C -0.793 174.742 175.510 0.041 0.000 1.190 6 N CA -0.776 52.389 53.050 0.192 0.000 0.977 6 N CB 1.686 40.233 38.487 0.101 0.000 1.200 6 N HN -0.397 8.093 8.380 0.184 0.000 0.515 7 c N -5.968 112.603 118.600 -0.049 0.000 3.165 7 c HA 0.249 4.800 4.570 -0.032 0.000 0.345 7 c C -1.637 172.407 174.090 -0.076 0.000 1.367 7 c CA -0.586 55.718 56.329 -0.041 0.000 1.205 7 c CB 2.927 45.434 42.510 -0.006 0.000 1.447 7 c HN -0.182 7.844 8.230 -0.146 0.116 0.451 8 K N -1.088 119.282 120.400 -0.051 0.000 2.362 8 K HA 0.136 4.415 4.320 -0.070 0.000 0.203 8 K C -0.501 176.079 176.600 -0.034 0.000 1.198 8 K CA 0.830 57.086 56.287 -0.052 0.000 0.908 8 K CB 1.458 33.931 32.500 -0.045 0.000 1.236 8 K HN 0.004 8.410 8.250 -0.034 -0.177 0.487 9 T N -4.459 110.082 114.554 -0.022 0.000 2.870 9 T HA 0.199 4.540 4.350 -0.015 0.000 0.277 9 T C 0.054 174.749 174.700 -0.008 0.000 1.000 9 T CA -1.780 60.311 62.100 -0.014 0.000 0.982 9 T CB 1.591 70.452 68.868 -0.011 0.000 1.249 9 T HN -0.725 7.712 8.240 -0.021 -0.210 0.589 10 D N 0.556 120.954 120.400 -0.005 0.000 2.078 10 D HA -0.207 4.618 4.640 0.001 -0.184 0.193 10 D C 2.166 178.467 176.300 0.003 0.000 0.990 10 D CA 3.961 57.962 54.000 -0.000 0.000 0.827 10 D CB 0.321 41.121 40.800 0.000 0.000 0.975 10 D HN 0.278 8.645 8.370 -0.005 0.000 0.451 11 R N -4.304 116.197 120.500 0.001 0.000 2.339 11 R HA -0.187 4.156 4.340 0.005 0.000 0.199 11 R C 1.443 177.746 176.300 0.004 0.000 1.018 11 R CA 1.499 57.601 56.100 0.003 0.000 1.036 11 R CB -0.512 29.789 30.300 0.002 0.000 0.899 11 R HN 0.164 8.434 8.270 -0.000 0.000 0.473 12 D N 0.768 121.169 120.400 0.001 0.000 2.234 12 D HA -0.030 4.610 4.640 0.001 0.000 0.205 12 D C 0.340 176.645 176.300 0.009 0.000 0.962 12 D CA 2.387 56.388 54.000 0.001 0.000 0.855 12 D CB 0.316 41.111 40.800 -0.008 0.000 0.951 12 D HN -0.543 7.612 8.370 -0.000 0.214 0.500 13 c N 0.564 119.172 118.600 0.014 0.000 2.396 13 c HA 0.220 4.809 4.570 0.030 0.000 0.334 13 c C 1.167 175.270 174.090 0.022 0.000 1.313 13 c CA -1.218 55.126 56.329 0.024 0.000 1.719 13 c CB -2.258 40.270 42.510 0.030 0.000 1.893 13 c HN -0.566 7.640 8.230 0.010 0.030 0.589 14 V N 2.519 122.442 119.914 0.016 0.000 2.453 14 V HA -0.337 4.020 4.120 0.013 -0.229 0.252 14 V C 0.517 176.621 176.094 0.017 0.000 1.068 14 V CA 3.285 65.593 62.300 0.014 0.000 1.070 14 V CB 0.222 32.052 31.823 0.011 0.000 0.664 14 V HN -0.667 7.426 8.190 0.013 0.104 0.461 15 M N -2.779 116.833 119.600 0.021 0.000 2.267 15 M HA -0.311 4.181 4.480 0.019 0.000 0.263 15 M C 1.549 177.864 176.300 0.025 0.000 1.063 15 M CA 2.552 57.866 55.300 0.023 0.000 1.090 15 M CB -0.149 32.468 32.600 0.028 0.000 1.392 15 M HN -0.428 7.845 8.290 0.022 0.030 0.422 16 c N -1.798 116.818 118.600 0.028 0.000 2.522 16 c HA -0.081 4.507 4.570 0.031 0.000 0.280 16 c C -0.284 173.820 174.090 0.023 0.000 1.303 16 c CA 0.282 56.628 56.329 0.029 0.000 1.709 16 c CB 0.629 43.160 42.510 0.035 0.000 2.071 16 c HN 0.080 8.173 8.230 0.029 0.155 0.492 17 G N -4.280 104.531 108.800 0.019 0.000 2.561 17 G HA2 0.190 4.159 3.960 0.014 0.000 0.310 17 G HA3 0.190 4.159 3.960 0.015 0.000 0.310 17 G C -3.135 171.773 174.900 0.013 0.000 1.292 17 G CA -0.071 45.039 45.100 0.015 0.000 0.811 17 G HN -0.836 7.466 8.290 0.020 0.000 0.482 18 L N 0.189 121.418 121.223 0.010 0.000 2.389 18 L HA 0.086 4.431 4.340 0.008 0.000 0.265 18 L C -0.223 176.652 176.870 0.008 0.000 1.167 18 L CA 0.453 55.298 54.840 0.008 0.000 1.045 18 L CB -1.304 40.759 42.059 0.007 0.000 1.351 18 L HN 0.246 8.482 8.230 0.010 0.000 0.419 19 G N 3.641 112.446 108.800 0.008 0.000 2.858 19 G HA2 -0.282 3.756 3.960 0.006 0.000 0.272 19 G HA3 -0.282 3.682 3.960 0.006 0.000 0.272 19 G C -1.381 173.524 174.900 0.009 0.000 1.003 19 G CA -0.643 44.461 45.100 0.007 0.000 1.241 19 G HN -0.296 7.999 8.290 0.009 0.000 0.569 20 I N -0.015 120.561 120.570 0.010 0.000 2.377 20 I HA 0.240 4.417 4.170 0.012 0.000 0.293 20 I C -0.429 175.694 176.117 0.011 0.000 0.987 20 I CA -3.768 57.539 61.300 0.013 0.000 1.185 20 I CB 0.759 38.770 38.000 0.019 0.000 1.341 20 I HN -0.596 7.620 8.210 0.010 0.000 0.455 21 S N 6.016 121.722 115.700 0.010 0.000 2.516 21 S HA -0.047 4.607 4.470 0.005 -0.182 0.282 21 S C -0.729 173.877 174.600 0.010 0.000 1.286 21 S CA 1.476 59.681 58.200 0.007 0.000 1.066 21 S CB 0.463 63.666 63.200 0.005 0.000 0.884 21 S HN 0.441 8.757 8.310 0.010 0.000 0.491 22 c N 6.394 124.998 118.600 0.006 0.000 2.307 22 c HA 0.508 5.252 4.570 0.018 -0.163 0.340 22 c C 0.787 174.879 174.090 0.003 0.000 1.275 22 c CA -1.618 54.715 56.329 0.005 0.000 1.811 22 c CB 0.288 42.793 42.510 -0.008 0.000 2.372 22 c HN 0.437 8.668 8.230 0.002 0.000 0.531 23 K N 6.815 127.225 120.400 0.017 0.000 2.836 23 K HA 0.141 4.464 4.320 0.006 0.000 0.300 23 K C 0.035 176.633 176.600 -0.003 0.000 1.004 23 K CA -1.100 55.197 56.287 0.017 0.000 1.140 23 K CB 1.282 33.806 32.500 0.038 0.000 1.458 23 K HN 0.811 8.967 8.250 0.036 0.115 0.550 24 N N 0.090 118.796 118.700 0.010 0.000 2.797 24 N HA -0.304 4.412 4.740 -0.040 0.000 0.317 24 N C 0.218 175.650 175.510 -0.131 0.000 1.198 24 N CA 1.319 54.355 53.050 -0.024 0.000 1.176 24 N CB -1.720 36.778 38.487 0.017 0.000 1.446 24 N HN 0.163 8.561 8.380 0.030 0.000 0.523 25 G N -0.765 107.915 108.800 -0.201 0.000 2.147 25 G HA2 -0.424 3.566 3.960 -0.278 0.000 0.244 25 G HA3 -0.424 3.217 3.960 -0.532 0.000 0.244 25 G C -1.263 173.230 174.900 -0.677 0.000 1.005 25 G CA 0.296 45.146 45.100 -0.418 0.000 0.713 25 G HN 0.753 8.912 8.290 -0.120 0.059 0.515 26 Y N -2.291 117.995 120.300 -0.024 0.000 2.829 26 Y HA 0.260 4.883 4.550 -0.018 -0.084 0.322 26 Y C -1.433 174.450 175.900 -0.029 0.000 1.357 26 Y CA -1.589 56.495 58.100 -0.028 0.000 1.081 26 Y CB 3.166 41.598 38.460 -0.046 0.000 1.339 26 Y HN -0.893 7.201 8.280 -0.042 0.162 0.469 27 c N -0.339 118.371 118.600 0.182 0.000 2.388 27 c HA 0.351 4.958 4.570 0.062 0.000 0.362 27 c C -0.004 174.107 174.090 0.034 0.000 1.266 27 c CA 0.075 56.451 56.329 0.078 0.000 2.028 27 c CB 0.080 42.630 42.510 0.066 0.000 2.440 27 c HN 0.311 8.684 8.230 0.238 0.000 0.547 28 Q N 5.822 125.634 119.800 0.020 0.000 2.178 28 Q HA 0.059 4.391 4.340 -0.013 0.000 0.195 28 Q C 0.561 176.561 176.000 -0.000 0.000 0.960 28 Q CA 1.217 57.021 55.803 0.001 0.000 0.843 28 Q CB 1.535 30.275 28.738 0.004 0.000 0.927 28 Q HN 0.341 8.625 8.270 0.025 0.000 0.487 29 G N -1.696 107.110 108.800 0.011 0.000 1.974 29 G HA2 0.247 4.219 3.960 0.020 0.000 0.303 29 G HA3 0.247 4.214 3.960 0.012 0.000 0.303 29 G C -1.284 173.626 174.900 0.017 0.000 2.080 29 G CA -0.177 44.932 45.100 0.015 0.000 0.896 29 G HN -0.227 8.071 8.290 0.014 0.000 0.514 30 c N 1.355 119.968 118.600 0.022 0.000 2.939 30 c HA 0.280 4.860 4.570 0.017 0.000 0.149 30 c C -0.252 173.848 174.090 0.017 0.000 2.889 30 c CA -1.575 54.766 56.329 0.020 0.000 1.771 30 c CB -0.352 42.173 42.510 0.024 0.000 2.125 30 c HN 0.410 8.656 8.230 0.027 0.000 0.219 31 T N 0.000 114.564 114.554 0.017 0.000 3.816 31 T HA 0.000 4.358 4.350 0.013 0.000 0.228 31 T CA 0.000 62.109 62.100 0.014 0.000 1.349 31 T CB 0.000 68.875 68.868 0.012 0.000 0.612 31 T HN 0.000 8.251 8.240 0.018 0.000 0.658