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 1bjb_1_A DATA FIRST_RESID 1 DATA SEQUENCE DAEFRHDSGY EVHHQELVFF AEDVGSNK 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 D HA 0.000 4.537 4.640 -0.172 0.000 0.175 1 D C 0.000 176.089 176.300 -0.352 0.000 2.045 1 D CA 0.000 53.791 54.000 -0.349 0.000 0.868 1 D CB 0.000 40.510 40.800 -0.483 0.000 0.688 2 A N 2.711 125.412 122.820 -0.198 0.000 1.974 2 A HA 0.201 4.460 4.320 -0.102 0.000 0.219 2 A C -0.761 176.710 177.584 -0.188 0.000 1.479 2 A CA 1.464 53.464 52.037 -0.062 0.000 0.615 2 A CB 0.493 19.607 19.000 0.190 0.000 1.130 2 A HN 0.360 8.485 8.150 -0.043 0.000 0.497 3 E N -1.382 118.773 120.200 -0.075 0.000 2.640 3 E HA 0.012 4.338 4.350 -0.179 -0.084 0.360 3 E C -1.864 174.798 176.600 0.104 0.000 1.014 3 E CA 0.316 56.673 56.400 -0.071 0.000 0.757 3 E CB -0.081 29.620 29.700 0.002 0.000 1.565 3 E HN -0.091 8.408 8.360 0.232 0.000 0.381 4 F N -1.695 118.255 119.950 0.001 0.000 2.961 4 F HA 0.237 4.852 4.527 -0.040 -0.111 0.424 4 F C -1.914 173.840 175.800 -0.076 0.000 0.965 4 F CA 0.498 58.477 58.000 -0.035 0.000 0.868 4 F CB 1.905 40.881 39.000 -0.039 0.000 1.461 4 F HN -0.362 7.893 8.300 -0.465 -0.234 0.535 5 R N -0.300 119.919 120.500 -0.469 0.000 2.648 5 R HA 0.330 4.812 4.340 -0.280 -0.311 0.341 5 R C -1.784 174.442 176.300 -0.124 0.000 1.154 5 R CA -0.295 55.631 56.100 -0.290 0.000 1.228 5 R CB 0.912 31.059 30.300 -0.255 0.000 1.311 5 R HN -0.396 7.727 8.270 -0.790 -0.326 0.659 6 H N -1.566 117.375 119.070 -0.214 0.000 2.129 6 H HA 0.319 4.974 4.556 -0.072 -0.143 0.165 6 H C -0.885 174.407 175.328 -0.060 0.000 0.928 6 H CA 0.715 56.696 56.048 -0.113 0.000 0.904 6 H CB 3.496 33.181 29.762 -0.128 0.000 0.940 6 H HN 0.025 8.193 8.280 -0.075 0.066 0.394 7 D N -1.900 118.534 120.400 0.056 0.000 2.881 7 D HA 0.224 4.887 4.640 0.038 0.000 0.325 7 D C -1.114 175.203 176.300 0.029 0.000 1.621 7 D CA 0.465 54.489 54.000 0.040 0.000 0.785 7 D CB 1.180 42.007 40.800 0.046 0.000 1.233 7 D HN -0.159 8.381 8.370 0.041 -0.146 0.447 8 S N -2.093 113.614 115.700 0.010 0.000 2.586 8 S HA 0.151 4.638 4.470 0.029 0.000 0.218 8 S C -0.406 174.180 174.600 -0.023 0.000 0.761 8 S CA 0.182 58.394 58.200 0.020 0.000 0.999 8 S CB 1.101 64.332 63.200 0.052 0.000 1.634 8 S HN -0.130 8.170 8.310 -0.017 0.000 0.482 9 G N -0.545 108.186 108.800 -0.115 0.000 2.812 9 G HA2 -0.153 3.632 3.960 -0.292 0.000 0.232 9 G HA3 -0.153 3.704 3.960 -0.403 -0.139 0.232 9 G C -0.881 173.447 174.900 -0.953 0.000 2.283 9 G CA 0.065 44.903 45.100 -0.436 0.000 0.929 9 G HN -0.122 8.132 8.290 -0.060 0.000 0.471 10 Y N -3.216 117.124 120.300 0.066 0.000 1.587 10 Y HA -0.549 4.047 4.550 0.077 0.000 0.174 10 Y C -1.541 174.392 175.900 0.056 0.000 0.680 10 Y CA 1.053 59.197 58.100 0.073 0.000 0.879 10 Y CB -0.986 37.515 38.460 0.068 0.000 0.643 10 Y HN -0.384 7.913 8.280 0.028 0.000 0.813 11 E N -2.761 117.694 120.200 0.426 0.000 2.594 11 E HA 0.003 4.427 4.350 0.124 0.000 0.173 11 E C -0.344 176.462 176.600 0.343 0.000 0.905 11 E CA -0.130 56.390 56.400 0.200 0.000 1.344 11 E CB 1.898 31.517 29.700 -0.136 0.000 1.156 11 E HN 0.157 8.933 8.360 0.693 0.000 0.578 12 V N -0.767 119.469 119.914 0.537 0.000 0.429 12 V HA -0.539 3.674 4.120 0.155 0.000 0.092 12 V C -0.533 175.847 176.094 0.476 0.000 2.611 12 V CA 2.814 65.323 62.300 0.347 0.000 3.746 12 V CB -1.918 30.060 31.823 0.258 0.000 1.016 12 V HN 0.131 8.747 8.190 0.711 0.000 1.067 13 H N -2.788 116.355 119.070 0.122 0.000 2.984 13 H HA -0.359 4.158 4.556 -0.065 0.000 0.297 13 H C -1.075 174.242 175.328 -0.017 0.000 1.295 13 H CA 0.974 57.033 56.048 0.018 0.000 1.158 13 H CB -2.477 27.281 29.762 -0.007 0.000 1.361 13 H HN -0.023 8.319 8.280 0.310 0.124 0.416 14 H N -4.063 115.049 119.070 0.070 0.000 3.580 14 H HA 0.096 4.673 4.556 0.034 0.000 0.245 14 H C -0.048 175.303 175.328 0.038 0.000 1.015 14 H CA 0.913 56.989 56.048 0.046 0.000 1.113 14 H CB 2.985 32.780 29.762 0.055 0.000 1.469 14 H HN -0.036 8.391 8.280 0.246 0.000 0.554 15 Q N -1.749 118.147 119.800 0.159 0.000 2.532 15 Q HA 0.142 4.561 4.340 0.133 0.000 0.247 15 Q C 0.677 176.733 176.000 0.093 0.000 0.872 15 Q CA 1.384 57.274 55.803 0.144 0.000 0.963 15 Q CB 0.800 29.654 28.738 0.193 0.000 1.159 15 Q HN -0.273 8.103 8.270 0.176 0.000 0.598 16 E N 2.116 122.320 120.200 0.005 0.000 2.085 16 E HA -0.353 4.002 4.350 0.008 0.000 0.194 16 E C 2.014 178.135 176.600 -0.799 0.000 0.994 16 E CA 3.429 59.640 56.400 -0.315 0.000 0.801 16 E CB -0.201 29.319 29.700 -0.300 0.000 0.743 16 E HN -0.570 7.818 8.360 0.046 0.000 0.453 17 L N -4.650 116.332 121.223 -0.402 0.000 2.376 17 L HA -0.107 4.029 4.340 -0.340 0.000 0.219 17 L C 1.901 178.687 176.870 -0.139 0.000 1.133 17 L CA 2.059 56.729 54.840 -0.283 0.000 0.816 17 L CB -0.736 41.207 42.059 -0.193 0.000 0.933 17 L HN -0.075 7.990 8.230 -0.260 0.009 0.449 18 V N 0.333 120.174 119.914 -0.121 0.000 2.346 18 V HA -0.394 3.727 4.120 0.003 0.000 0.244 18 V C 1.601 177.730 176.094 0.058 0.000 1.037 18 V CA 3.984 66.285 62.300 0.001 0.000 1.029 18 V CB -0.324 31.537 31.823 0.063 0.000 0.663 18 V HN -0.419 7.493 8.190 -0.141 0.193 0.454 19 F N 0.537 120.542 119.950 0.091 0.000 2.325 19 F HA -0.177 4.378 4.527 0.046 0.000 0.299 19 F C 1.234 177.086 175.800 0.087 0.000 1.090 19 F CA 1.635 59.681 58.000 0.077 0.000 1.392 19 F CB -0.982 38.070 39.000 0.087 0.000 1.053 19 F HN -0.335 7.977 8.300 0.021 0.000 0.521 20 F N 1.894 121.595 119.950 -0.414 0.000 2.163 20 F HA -0.348 4.179 4.527 -0.001 0.000 0.297 20 F C 0.706 176.454 175.800 -0.088 0.000 1.094 20 F CA 3.021 60.866 58.000 -0.258 0.000 1.290 20 F CB 0.116 38.821 39.000 -0.491 0.000 1.017 20 F HN -0.400 7.440 8.300 -0.582 0.111 0.483 21 A N -0.334 122.449 122.820 -0.061 0.000 1.877 21 A HA -0.386 3.844 4.320 -0.151 0.000 0.216 21 A C 1.892 179.406 177.584 -0.117 0.000 1.186 21 A CA 3.568 55.550 52.037 -0.092 0.000 0.620 21 A CB -0.956 18.041 19.000 -0.006 0.000 0.822 21 A HN 0.116 8.075 8.150 0.015 0.201 0.443 22 E N -3.036 117.142 120.200 -0.037 0.000 2.204 22 E HA -0.248 4.259 4.350 -0.024 -0.172 0.194 22 E C 1.981 178.554 176.600 -0.045 0.000 0.989 22 E CA 1.983 58.376 56.400 -0.012 0.000 0.824 22 E CB -0.481 29.252 29.700 0.055 0.000 0.756 22 E HN 0.068 8.257 8.360 0.009 0.176 0.477 23 D N -0.741 119.607 120.400 -0.087 0.000 2.084 23 D HA -0.206 4.410 4.640 -0.041 0.000 0.196 23 D C 2.107 178.288 176.300 -0.199 0.000 0.985 23 D CA 2.520 56.450 54.000 -0.116 0.000 0.826 23 D CB -0.001 40.728 40.800 -0.118 0.000 0.978 23 D HN -0.475 7.592 8.370 -0.092 0.248 0.456 24 V N -0.443 119.265 119.914 -0.343 0.000 2.287 24 V HA -0.374 3.598 4.120 -0.246 0.000 0.248 24 V C 1.079 177.087 176.094 -0.143 0.000 1.053 24 V CA 2.146 64.282 62.300 -0.274 0.000 1.027 24 V CB 0.391 32.012 31.823 -0.337 0.000 0.646 24 V HN -0.111 7.782 8.190 -0.496 0.000 0.447 25 G N -3.868 104.860 108.800 -0.121 0.000 4.373 25 G HA2 -0.109 3.818 3.960 -0.055 0.000 0.195 25 G HA3 -0.109 3.816 3.960 -0.058 0.000 0.195 25 G C -1.039 173.829 174.900 -0.054 0.000 1.377 25 G CA 1.302 46.361 45.100 -0.067 0.000 0.858 25 G HN 0.071 8.272 8.290 -0.149 0.000 0.307 26 S N 0.826 116.490 115.700 -0.060 0.000 2.663 26 S HA 0.051 4.533 4.470 -0.034 -0.033 0.215 26 S C -0.598 173.979 174.600 -0.039 0.000 0.758 26 S CA -0.195 57.982 58.200 -0.039 0.000 0.967 26 S CB 0.665 63.852 63.200 -0.022 0.000 1.586 26 S HN -0.328 7.937 8.310 -0.075 0.000 0.506 27 N N 0.303 118.962 118.700 -0.068 0.000 2.725 27 N HA -0.481 4.212 4.740 -0.079 0.000 0.249 27 N C -1.416 174.082 175.510 -0.019 0.000 1.103 27 N CA 2.195 55.220 53.050 -0.041 0.000 0.707 27 N CB -0.615 37.881 38.487 0.015 0.000 1.043 27 N HN -0.133 8.180 8.380 -0.111 0.000 0.553 28 K N 0.000 120.381 120.400 -0.032 0.000 2.780 28 K HA 0.000 4.306 4.320 -0.023 0.000 0.191 28 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 28 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 28 K HN 0.000 8.187 8.250 -0.048 0.034 0.543