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 1zdc_1_A DATA FIRST_RESID 6 DATA SEQUENCE FNMQcQRRFY EALHDPNLNE EQRNAKIKSI RDDc 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 6 F HA 0.000 4.553 4.527 0.044 0.000 0.279 6 F C 0.000 175.821 175.800 0.035 0.000 0.967 6 F CA 0.000 58.028 58.000 0.047 0.000 1.383 6 F CB 0.000 39.050 39.000 0.084 0.000 1.145 7 N N 2.218 121.023 118.700 0.175 0.000 3.449 7 N HA 0.149 4.960 4.740 0.118 0.000 0.312 7 N C -0.148 175.415 175.510 0.088 0.000 1.582 7 N CA -0.935 52.178 53.050 0.106 0.000 0.850 7 N CB 0.950 39.468 38.487 0.051 0.000 1.822 7 N HN -0.497 7.977 8.380 0.157 0.000 0.577 8 M N -0.539 119.092 119.600 0.051 0.000 2.106 8 M HA -0.462 4.046 4.480 0.045 0.000 0.259 8 M C 1.467 177.785 176.300 0.029 0.000 1.068 8 M CA 4.490 59.812 55.300 0.037 0.000 1.100 8 M CB -0.214 32.397 32.600 0.018 0.000 1.351 8 M HN 0.272 8.587 8.290 0.041 0.000 0.404 9 Q N -1.074 118.730 119.800 0.006 0.000 2.084 9 Q HA -0.302 4.032 4.340 -0.009 0.000 0.202 9 Q C 1.973 177.948 176.000 -0.042 0.000 0.978 9 Q CA 3.235 59.027 55.803 -0.019 0.000 0.844 9 Q CB -0.702 28.012 28.738 -0.039 0.000 0.898 9 Q HN -0.090 8.480 8.270 0.004 -0.298 0.426 10 c N 0.877 119.447 118.600 -0.049 0.000 2.446 10 c HA -0.169 4.215 4.570 -0.310 0.000 0.277 10 c C 2.608 176.701 174.090 0.005 0.000 1.275 10 c CA 2.809 59.053 56.329 -0.142 0.000 1.727 10 c CB -2.398 40.076 42.510 -0.060 0.000 2.010 10 c HN -0.465 7.755 8.230 -0.015 0.000 0.486 11 Q N 0.258 120.176 119.800 0.196 0.000 2.045 11 Q HA -0.430 4.203 4.340 0.488 0.000 0.206 11 Q C 2.298 178.428 176.000 0.217 0.000 0.991 11 Q CA 3.576 59.546 55.803 0.278 0.000 0.851 11 Q CB -0.540 28.292 28.738 0.156 0.000 0.911 11 Q HN 0.058 8.420 8.270 0.153 0.000 0.418 12 R N -1.547 119.021 120.500 0.113 0.000 2.081 12 R HA -0.361 4.062 4.340 0.139 0.000 0.235 12 R C 2.617 179.002 176.300 0.142 0.000 1.131 12 R CA 3.585 59.756 56.100 0.118 0.000 0.960 12 R CB -0.215 30.122 30.300 0.062 0.000 0.856 12 R HN -0.020 8.295 8.270 0.075 0.000 0.436 13 R N -0.687 119.840 120.500 0.045 0.000 2.073 13 R HA -0.334 4.011 4.340 0.007 0.000 0.234 13 R C 2.696 179.026 176.300 0.050 0.000 1.134 13 R CA 3.514 59.603 56.100 -0.019 0.000 0.952 13 R CB -0.289 29.915 30.300 -0.160 0.000 0.850 13 R HN 0.045 8.316 8.270 0.001 0.000 0.433 14 F N -0.200 119.785 119.950 0.059 0.000 2.069 14 F HA -0.400 4.136 4.527 0.015 0.000 0.298 14 F C 1.947 177.747 175.800 -0.000 0.000 1.113 14 F CA 3.824 61.847 58.000 0.038 0.000 1.214 14 F CB -0.741 38.297 39.000 0.065 0.000 0.978 14 F HN 0.237 8.607 8.300 0.116 0.000 0.474 15 Y N -0.376 119.984 120.300 0.100 0.000 2.114 15 Y HA -0.615 3.788 4.550 -0.245 0.000 0.282 15 Y C 1.589 177.371 175.900 -0.196 0.000 1.165 15 Y CA 3.930 61.972 58.100 -0.096 0.000 1.148 15 Y CB -0.025 38.461 38.460 0.042 0.000 0.972 15 Y HN 0.156 8.694 8.280 0.429 0.000 0.504 16 E N -0.587 119.646 120.200 0.056 0.000 2.038 16 E HA -0.396 3.934 4.350 -0.033 0.000 0.195 16 E C 1.084 177.640 176.600 -0.073 0.000 1.000 16 E CA 2.429 58.823 56.400 -0.009 0.000 0.803 16 E CB -0.207 29.533 29.700 0.066 0.000 0.750 16 E HN -0.153 8.334 8.360 0.212 0.000 0.448 17 A N -2.244 120.558 122.820 -0.029 0.000 1.908 17 A HA -0.250 4.064 4.320 -0.009 0.000 0.218 17 A C 2.189 179.735 177.584 -0.063 0.000 1.181 17 A CA 2.538 54.566 52.037 -0.015 0.000 0.627 17 A CB 0.153 19.180 19.000 0.046 0.000 0.818 17 A HN -0.265 7.897 8.150 0.020 0.000 0.445 18 L N -3.899 117.226 121.223 -0.163 0.000 1.989 18 L HA -0.355 3.926 4.340 -0.098 0.000 0.211 18 L C 2.260 179.027 176.870 -0.172 0.000 1.071 18 L CA 2.814 57.514 54.840 -0.233 0.000 0.749 18 L CB -0.013 41.772 42.059 -0.457 0.000 0.890 18 L HN -0.003 8.127 8.230 -0.168 0.000 0.431 19 H N -3.568 115.419 119.070 -0.139 0.000 2.768 19 H HA 0.147 4.627 4.556 -0.128 0.000 0.228 19 H C -1.204 174.066 175.328 -0.096 0.000 1.812 19 H CA -1.907 54.044 56.048 -0.161 0.000 1.273 19 H CB -2.264 27.310 29.762 -0.314 0.000 1.631 19 H HN -0.567 7.303 8.280 -0.682 0.000 0.526 20 D N 0.708 121.122 120.400 0.023 0.000 2.400 20 D HA 0.440 5.089 4.640 0.016 0.000 0.272 20 D C -1.033 175.275 176.300 0.013 0.000 1.220 20 D CA -3.261 50.746 54.000 0.013 0.000 0.897 20 D CB 1.177 41.978 40.800 0.001 0.000 1.134 20 D HN -0.687 7.623 8.370 0.016 0.070 0.507 21 P HA -0.111 4.315 4.420 0.010 0.000 0.218 21 P C 0.684 177.988 177.300 0.007 0.000 1.146 21 P CA 1.187 64.293 63.100 0.009 0.000 0.813 21 P CB 0.510 32.213 31.700 0.005 0.000 0.778 22 N N -3.583 115.121 118.700 0.006 0.000 2.205 22 N HA -0.238 4.505 4.740 0.004 0.000 0.186 22 N C 0.286 175.799 175.510 0.005 0.000 1.015 22 N CA 1.667 54.720 53.050 0.005 0.000 0.862 22 N CB 0.242 38.732 38.487 0.005 0.000 0.986 22 N HN -0.299 8.165 8.380 0.007 -0.079 0.429 23 L N -1.517 119.710 121.223 0.006 0.000 2.399 23 L HA 0.138 4.611 4.340 0.005 -0.130 0.266 23 L C -0.157 176.717 176.870 0.007 0.000 1.114 23 L CA -0.322 54.522 54.840 0.006 0.000 0.804 23 L CB 1.042 43.105 42.059 0.006 0.000 1.146 23 L HN -0.562 7.648 8.230 0.006 0.024 0.451 24 N N 1.935 120.639 118.700 0.006 0.000 2.418 24 N HA 0.037 4.781 4.740 0.006 0.000 0.283 24 N C 0.406 175.920 175.510 0.008 0.000 1.267 24 N CA -1.308 51.746 53.050 0.007 0.000 0.975 24 N CB 0.527 39.018 38.487 0.006 0.000 1.167 24 N HN 0.238 8.957 8.380 0.006 -0.335 0.581 25 E N -0.696 119.509 120.200 0.008 0.000 2.038 25 E HA -0.423 3.933 4.350 0.010 0.000 0.195 25 E C 1.639 178.246 176.600 0.011 0.000 1.000 25 E CA 4.132 60.538 56.400 0.009 0.000 0.803 25 E CB -0.141 29.564 29.700 0.008 0.000 0.750 25 E HN 0.469 8.833 8.360 0.007 0.000 0.448 26 E N -0.971 119.235 120.200 0.010 0.000 2.031 26 E HA -0.342 4.015 4.350 0.012 0.000 0.193 26 E C 2.847 179.454 176.600 0.012 0.000 0.994 26 E CA 3.071 59.478 56.400 0.011 0.000 0.800 26 E CB -0.696 29.009 29.700 0.009 0.000 0.752 26 E HN -0.453 7.982 8.360 0.008 -0.070 0.447 27 Q N -0.805 119.001 119.800 0.011 0.000 2.030 27 Q HA -0.403 3.943 4.340 0.010 0.000 0.204 27 Q C 2.496 178.505 176.000 0.014 0.000 0.986 27 Q CA 3.242 59.051 55.803 0.011 0.000 0.843 27 Q CB -0.089 28.654 28.738 0.008 0.000 0.904 27 Q HN 0.129 8.785 8.270 0.009 -0.381 0.420 28 R N -0.570 119.939 120.500 0.015 0.000 2.080 28 R HA -0.450 3.900 4.340 0.018 0.000 0.236 28 R C 2.115 178.433 176.300 0.030 0.000 1.137 28 R CA 3.933 60.045 56.100 0.019 0.000 0.943 28 R CB -0.200 30.108 30.300 0.013 0.000 0.846 28 R HN 0.085 8.363 8.270 0.012 0.000 0.431 29 N N -0.703 118.013 118.700 0.028 0.000 2.104 29 N HA -0.332 4.434 4.740 0.043 0.000 0.190 29 N C 2.071 177.607 175.510 0.043 0.000 1.024 29 N CA 3.457 56.528 53.050 0.035 0.000 0.853 29 N CB -0.017 38.485 38.487 0.025 0.000 1.008 29 N HN 0.062 8.455 8.380 0.021 0.000 0.424 30 A N 0.649 123.488 122.820 0.032 0.000 1.902 30 A HA -0.264 4.076 4.320 0.032 0.000 0.217 30 A C 2.114 179.718 177.584 0.034 0.000 1.181 30 A CA 3.344 55.399 52.037 0.030 0.000 0.623 30 A CB -0.779 18.232 19.000 0.019 0.000 0.818 30 A HN 0.259 8.424 8.150 0.025 0.000 0.443 31 K N -0.781 119.639 120.400 0.032 0.000 2.002 31 K HA -0.212 4.115 4.320 0.012 0.000 0.209 31 K C 2.304 178.939 176.600 0.058 0.000 1.048 31 K CA 2.609 58.913 56.287 0.028 0.000 0.930 31 K CB -0.325 32.188 32.500 0.021 0.000 0.714 31 K HN -0.340 7.841 8.250 0.029 0.086 0.438 32 I N -0.991 119.646 120.570 0.111 0.000 2.151 32 I HA -0.536 3.836 4.170 0.338 0.000 0.243 32 I C 1.746 178.007 176.117 0.239 0.000 1.080 32 I CA 3.552 64.993 61.300 0.235 0.000 1.339 32 I CB -1.192 36.926 38.000 0.196 0.000 1.039 32 I HN 0.316 8.578 8.210 0.087 0.000 0.409 33 K N 0.125 120.610 120.400 0.141 0.000 2.063 33 K HA -0.456 3.954 4.320 0.150 0.000 0.208 33 K C 2.476 179.127 176.600 0.086 0.000 1.048 33 K CA 4.021 60.378 56.287 0.117 0.000 0.928 33 K CB -0.246 32.297 32.500 0.072 0.000 0.713 33 K HN 0.165 8.478 8.250 0.105 0.000 0.442 34 S N 0.376 116.102 115.700 0.044 0.000 2.356 34 S HA -0.296 4.174 4.470 -0.000 0.000 0.223 34 S C 2.144 176.716 174.600 -0.046 0.000 1.032 34 S CA 4.144 62.343 58.200 -0.002 0.000 1.005 34 S CB -0.329 62.862 63.200 -0.016 0.000 0.867 34 S HN -0.156 8.104 8.310 0.045 0.077 0.449 35 I N 2.528 123.048 120.570 -0.084 0.000 2.127 35 I HA -0.529 3.478 4.170 -0.273 0.000 0.241 35 I C 1.556 177.549 176.117 -0.207 0.000 1.075 35 I CA 4.640 65.778 61.300 -0.271 0.000 1.334 35 I CB -0.319 37.336 38.000 -0.575 0.000 1.040 35 I HN 0.100 8.289 8.210 -0.035 0.000 0.405 36 R N -0.660 119.903 120.500 0.105 0.000 2.081 36 R HA -0.356 4.367 4.340 0.638 0.000 0.235 36 R C 1.700 178.097 176.300 0.162 0.000 1.131 36 R CA 3.550 59.879 56.100 0.382 0.000 0.960 36 R CB -0.185 30.417 30.300 0.504 0.000 0.856 36 R HN -0.038 8.354 8.270 0.204 0.000 0.436 37 D N -1.953 118.491 120.400 0.074 0.000 2.084 37 D HA -0.209 4.466 4.640 0.059 0.000 0.194 37 D C 1.546 177.806 176.300 -0.067 0.000 0.990 37 D CA 2.557 56.570 54.000 0.022 0.000 0.826 37 D CB 0.288 41.098 40.800 0.017 0.000 0.971 37 D HN -0.322 8.095 8.370 0.079 0.000 0.453 38 D N -1.288 119.043 120.400 -0.116 0.000 2.092 38 D HA -0.185 4.383 4.640 -0.121 0.000 0.193 38 D C 1.029 177.164 176.300 -0.275 0.000 0.994 38 D CA 1.813 55.715 54.000 -0.164 0.000 0.828 38 D CB 0.703 41.406 40.800 -0.161 0.000 0.963 38 D HN -0.270 8.042 8.370 -0.096 0.000 0.450 39 c N 0.000 118.325 118.600 -0.458 0.000 2.653 39 c HA 0.000 4.227 4.570 -0.571 0.000 0.325 39 c CA 0.000 55.827 56.329 -0.837 0.000 1.963 39 c CB 0.000 41.888 42.510 -1.036 0.000 2.134 39 c HN 0.000 7.991 8.230 -0.398 0.000 0.568