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 1lu0_1_B DATA FIRST_RESID 1 DATA SEQUENCE RVcPRILLEc KKDSDcLAEc VcLEHGYcG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.304 176.300 0.007 0.000 0.893 1 R CA 0.000 56.104 56.100 0.006 0.000 0.921 1 R CB 0.000 30.304 30.300 0.007 0.000 0.687 2 V N 3.717 123.636 119.914 0.008 0.000 2.333 2 V HA 0.420 4.540 4.120 0.000 0.000 0.274 2 V C -0.419 175.681 176.094 0.011 0.000 1.028 2 V CA -0.544 61.761 62.300 0.008 0.000 0.851 2 V CB 1.028 32.855 31.823 0.007 0.000 1.000 2 V HN 0.720 nan 8.190 nan 0.000 0.456 3 c N 8.844 127.452 118.600 0.013 0.000 2.547 3 c HA 0.620 5.190 4.570 0.000 0.000 0.327 3 c C -2.430 171.669 174.090 0.015 0.000 1.076 3 c CA -1.680 54.659 56.329 0.017 0.000 1.390 3 c CB 0.918 43.441 42.510 0.021 0.000 1.918 3 c HN 0.780 nan 8.230 nan 0.000 0.438 4 P HA 0.198 nan 4.420 nan 0.000 0.268 4 P C -0.336 176.972 177.300 0.013 0.000 1.205 4 P CA 0.234 63.340 63.100 0.011 0.000 0.771 4 P CB 0.499 32.205 31.700 0.010 0.000 0.858 5 R N 2.428 122.932 120.500 0.006 0.000 4.609 5 R HA 0.265 4.605 4.340 0.000 0.000 0.235 5 R C 0.056 176.353 176.300 -0.005 0.000 1.836 5 R CA -0.344 55.757 56.100 0.001 0.000 1.564 5 R CB -0.250 30.047 30.300 -0.006 0.000 1.382 5 R HN 0.430 nan 8.270 nan 0.000 0.776 6 I N 2.042 122.615 120.570 0.005 0.000 2.342 6 I HA 0.064 4.234 4.170 0.000 0.000 0.291 6 I C 0.315 176.439 176.117 0.012 0.000 1.010 6 I CA -1.029 60.275 61.300 0.006 0.000 1.308 6 I CB 1.023 39.031 38.000 0.013 0.000 1.400 6 I HN 0.113 nan 8.210 nan 0.000 0.488 7 L N 8.547 129.767 121.223 -0.004 0.000 2.433 7 L HA 0.276 4.616 4.340 0.000 0.000 0.275 7 L C -0.603 176.315 176.870 0.080 0.000 1.128 7 L CA 0.690 55.528 54.840 -0.004 0.000 0.875 7 L CB -0.160 41.851 42.059 -0.080 0.000 1.171 7 L HN 0.397 nan 8.230 nan 0.000 0.463 8 L N 5.044 126.365 121.223 0.165 0.000 2.493 8 L HA 0.424 4.764 4.340 0.000 0.000 0.265 8 L C -0.280 176.723 176.870 0.221 0.000 0.954 8 L CA -0.691 54.246 54.840 0.161 0.000 0.844 8 L CB 2.115 44.230 42.059 0.093 0.000 1.302 8 L HN 0.543 nan 8.230 nan 0.000 0.405 9 E N 1.610 121.882 120.200 0.119 0.000 2.374 9 E HA 0.475 4.825 4.350 0.000 0.000 0.260 9 E C -0.706 175.882 176.600 -0.020 0.000 1.101 9 E CA -0.319 56.048 56.400 -0.055 0.000 0.907 9 E CB 1.568 31.189 29.700 -0.131 0.000 1.014 9 E HN 0.652 nan 8.360 nan 0.000 0.427 10 c N -0.713 117.854 118.600 -0.056 0.000 3.312 10 c HA 0.427 4.997 4.570 0.000 0.000 0.332 10 c C 0.368 174.437 174.090 -0.036 0.000 1.340 10 c CA -0.794 55.523 56.329 -0.021 0.000 1.265 10 c CB 1.248 43.767 42.510 0.015 0.000 1.563 10 c HN 0.838 nan 8.230 nan 0.000 0.471 11 K N 0.065 120.452 120.400 -0.023 0.000 2.387 11 K HA 0.280 4.600 4.320 0.000 0.000 0.197 11 K C 0.193 176.785 176.600 -0.014 0.000 1.127 11 K CA 0.446 56.720 56.287 -0.022 0.000 0.950 11 K CB 0.442 32.930 32.500 -0.021 0.000 1.017 11 K HN 0.643 nan 8.250 nan 0.000 0.519 12 K N 0.145 120.541 120.400 -0.007 0.000 2.444 12 K HA 0.189 4.509 4.320 0.000 0.000 0.252 12 K C -0.600 176.001 176.600 0.002 0.000 0.993 12 K CA -0.711 55.574 56.287 -0.004 0.000 0.847 12 K CB 1.676 34.174 32.500 -0.004 0.000 1.340 12 K HN -0.232 nan 8.250 nan 0.000 0.446 13 D N 0.494 120.895 120.400 0.003 0.000 2.182 13 D HA -0.149 4.491 4.640 0.000 0.000 0.201 13 D C 1.553 177.859 176.300 0.010 0.000 0.986 13 D CA 1.621 55.626 54.000 0.008 0.000 0.847 13 D CB -0.150 40.654 40.800 0.006 0.000 0.942 13 D HN 0.544 nan 8.370 nan 0.000 0.467 14 S N 0.162 115.866 115.700 0.006 0.000 2.507 14 S HA -0.108 4.362 4.470 0.000 0.000 0.235 14 S C 1.114 175.718 174.600 0.008 0.000 0.988 14 S CA 0.564 58.767 58.200 0.006 0.000 0.944 14 S CB 0.000 63.202 63.200 0.004 0.000 0.762 14 S HN 0.061 nan 8.310 nan 0.000 0.526 15 D N 0.750 121.155 120.400 0.009 0.000 2.349 15 D HA 0.184 4.824 4.640 0.000 0.000 0.224 15 D C 0.260 176.572 176.300 0.020 0.000 1.029 15 D CA 0.134 54.142 54.000 0.012 0.000 0.879 15 D CB -0.107 40.698 40.800 0.009 0.000 0.906 15 D HN 0.416 nan 8.370 nan 0.000 0.528 16 c N 0.276 118.889 118.600 0.022 0.000 2.595 16 c HA 0.516 5.086 4.570 0.000 0.000 0.338 16 c C 0.523 174.627 174.090 0.023 0.000 1.219 16 c CA -1.067 55.279 56.329 0.030 0.000 1.811 16 c CB 1.388 43.919 42.510 0.035 0.000 2.313 16 c HN 0.094 nan 8.230 nan 0.000 0.499 17 L N 2.053 123.291 121.223 0.025 0.000 2.418 17 L HA 0.518 4.858 4.340 0.000 0.000 0.265 17 L C 1.076 177.957 176.870 0.018 0.000 1.143 17 L CA 0.704 55.556 54.840 0.020 0.000 0.809 17 L CB 0.244 42.315 42.059 0.020 0.000 1.124 17 L HN 1.100 nan 8.230 nan 0.000 0.456 18 A N 2.600 125.428 122.820 0.014 0.000 5.483 18 A HA -0.301 4.019 4.320 0.000 0.000 0.309 18 A C 0.810 178.401 177.584 0.012 0.000 1.898 18 A CA 1.536 53.580 52.037 0.012 0.000 0.716 18 A CB -1.022 17.985 19.000 0.012 0.000 1.309 18 A HN 0.836 nan 8.150 nan 0.000 0.380 19 E N -0.624 119.584 120.200 0.012 0.000 2.437 19 E HA 0.314 4.664 4.350 0.000 0.000 0.195 19 E C -0.263 176.346 176.600 0.015 0.000 1.029 19 E CA -0.127 56.280 56.400 0.012 0.000 0.948 19 E CB -0.087 29.618 29.700 0.009 0.000 1.082 19 E HN 0.583 nan 8.360 nan 0.000 0.456 20 c N 1.435 120.047 118.600 0.020 0.000 2.689 20 c HA 0.235 4.805 4.570 0.000 0.000 0.409 20 c C 0.823 174.928 174.090 0.025 0.000 1.293 20 c CA -1.007 55.339 56.329 0.028 0.000 2.136 20 c CB -0.213 42.320 42.510 0.037 0.000 2.719 20 c HN 0.255 nan 8.230 nan 0.000 0.644 21 V N 1.029 120.960 119.914 0.028 0.000 2.815 21 V HA 0.592 4.712 4.120 0.000 0.000 0.314 21 V C -0.189 175.921 176.094 0.026 0.000 1.064 21 V CA -0.820 61.491 62.300 0.018 0.000 0.952 21 V CB 1.151 32.978 31.823 0.006 0.000 1.020 21 V HN 1.008 nan 8.190 nan 0.000 0.439 22 c N 5.933 124.542 118.600 0.015 0.000 2.442 22 c HA 0.597 5.167 4.570 0.000 0.000 0.362 22 c C 0.305 174.385 174.090 -0.018 0.000 1.242 22 c CA -0.475 55.864 56.329 0.017 0.000 1.741 22 c CB -2.105 40.410 42.510 0.008 0.000 2.378 22 c HN 0.863 nan 8.230 nan 0.000 0.549 23 L N 4.866 126.065 121.223 -0.041 0.000 2.448 23 L HA 0.401 4.741 4.340 0.000 0.000 0.258 23 L C 1.231 177.965 176.870 -0.226 0.000 1.104 23 L CA -0.385 54.344 54.840 -0.185 0.000 0.800 23 L CB 0.548 42.404 42.059 -0.337 0.000 1.241 23 L HN 0.525 nan 8.230 nan 0.000 0.472 24 E N -0.847 119.181 120.200 -0.287 0.000 2.427 24 E HA -0.145 4.205 4.350 0.000 0.000 0.196 24 E C 1.126 177.679 176.600 -0.079 0.000 1.028 24 E CA 0.496 56.805 56.400 -0.151 0.000 0.864 24 E CB -0.130 29.505 29.700 -0.107 0.000 0.813 24 E HN 0.573 nan 8.360 nan 0.000 0.514 25 H N -1.884 117.215 119.070 0.047 0.000 2.533 25 H HA 0.357 4.913 4.556 0.000 0.000 0.271 25 H C 1.271 176.587 175.328 -0.021 0.000 1.000 25 H CA 0.040 56.127 56.048 0.065 0.000 1.149 25 H CB -0.296 29.556 29.762 0.150 0.000 1.375 25 H HN 0.072 nan 8.280 nan 0.000 0.582 26 G N -0.750 108.141 108.800 0.152 0.000 2.136 26 G HA2 -0.273 3.687 3.960 0.000 0.000 0.242 26 G HA3 -0.273 3.687 3.960 0.000 0.000 0.242 26 G C -0.637 174.147 174.900 -0.192 0.000 0.989 26 G CA 0.265 45.321 45.100 -0.075 0.000 0.682 26 G HN 0.494 nan 8.290 nan 0.000 0.522 27 Y N -0.853 119.643 120.300 0.327 0.000 2.524 27 Y HA 0.618 5.168 4.550 0.000 0.000 0.344 27 Y C 1.223 177.245 175.900 0.202 0.000 1.012 27 Y CA -1.137 57.075 58.100 0.187 0.000 1.068 27 Y CB 1.175 39.657 38.460 0.037 0.000 1.249 27 Y HN 0.248 nan 8.280 nan 0.000 0.468 28 c N 1.738 120.502 118.600 0.275 0.000 2.676 28 c HA 0.705 5.275 4.570 0.000 0.000 0.416 28 c C 0.967 175.166 174.090 0.182 0.000 1.299 28 c CA 0.130 56.563 56.329 0.174 0.000 2.048 28 c CB -0.676 41.902 42.510 0.114 0.000 2.713 28 c HN 0.989 nan 8.230 nan 0.000 0.624 29 G N 0.000 108.873 108.800 0.122 0.000 0.000 29 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 29 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 29 G CA 0.000 45.160 45.100 0.101 0.000 0.000 29 G HN 0.000 nan 8.290 nan 0.000 0.000