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 1oqo_1_C 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 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.809 175.800 0.015 0.000 0.967 6 F CA 0.000 58.007 58.000 0.011 0.000 1.383 6 F CB 0.000 39.010 39.000 0.017 0.000 1.145 7 N N 4.050 122.860 118.700 0.183 0.000 2.423 7 N HA 0.039 4.776 4.740 -0.005 0.000 0.275 7 N C 1.033 176.666 175.510 0.205 0.000 1.283 7 N CA 0.416 53.526 53.050 0.101 0.000 0.932 7 N CB 1.071 39.620 38.487 0.102 0.000 1.185 7 N HN 1.036 nan 8.380 nan 0.000 0.483 8 M N 2.582 122.206 119.600 0.040 0.000 2.549 8 M HA -0.132 4.346 4.480 -0.005 0.000 0.260 8 M C 1.416 177.806 176.300 0.150 0.000 1.076 8 M CA 1.253 56.634 55.300 0.136 0.000 1.090 8 M CB 0.128 32.711 32.600 -0.029 0.000 1.418 8 M HN 0.292 nan 8.290 nan 0.000 0.486 9 Q N 0.494 120.359 119.800 0.107 0.000 2.137 9 Q HA -0.033 4.304 4.340 -0.005 0.000 0.198 9 Q C 1.886 177.965 176.000 0.132 0.000 0.960 9 Q CA 2.135 57.996 55.803 0.097 0.000 0.847 9 Q CB -0.619 28.158 28.738 0.064 0.000 0.915 9 Q HN 0.725 nan 8.270 nan 0.000 0.448 10 c N 0.345 119.037 118.600 0.153 0.000 2.446 10 c HA -0.058 4.510 4.570 -0.005 0.000 0.277 10 c C 2.502 176.730 174.090 0.228 0.000 1.275 10 c CA 0.654 57.079 56.329 0.160 0.000 1.727 10 c CB -0.590 42.000 42.510 0.134 0.000 2.010 10 c HN 0.533 nan 8.230 nan 0.000 0.486 11 Q N 0.676 120.634 119.800 0.263 0.000 2.119 11 Q HA -0.075 4.262 4.340 -0.005 0.000 0.201 11 Q C 2.394 178.558 176.000 0.272 0.000 0.972 11 Q CA 1.379 57.355 55.803 0.288 0.000 0.847 11 Q CB -0.403 28.488 28.738 0.255 0.000 0.903 11 Q HN 0.660 nan 8.270 nan 0.000 0.433 12 R N -0.045 120.580 120.500 0.210 0.000 2.066 12 R HA -0.020 4.317 4.340 -0.005 0.000 0.232 12 R C 2.353 178.773 176.300 0.200 0.000 1.131 12 R CA 1.027 57.231 56.100 0.173 0.000 0.955 12 R CB -0.227 30.144 30.300 0.117 0.000 0.851 12 R HN 0.209 nan 8.270 nan 0.000 0.432 13 R N 0.065 120.677 120.500 0.186 0.000 2.081 13 R HA -0.131 4.207 4.340 -0.005 0.000 0.235 13 R C 2.224 178.653 176.300 0.214 0.000 1.131 13 R CA 1.469 57.670 56.100 0.168 0.000 0.960 13 R CB -0.518 29.867 30.300 0.142 0.000 0.856 13 R HN 0.156 nan 8.270 nan 0.000 0.436 14 F N 0.865 120.872 119.950 0.096 0.000 2.095 14 F HA -0.264 4.260 4.527 -0.006 0.000 0.298 14 F C 2.107 177.960 175.800 0.088 0.000 1.104 14 F CA 1.179 59.222 58.000 0.071 0.000 1.232 14 F CB -0.831 38.209 39.000 0.067 0.000 0.987 14 F HN -0.033 nan 8.300 nan 0.000 0.475 15 Y N 1.107 121.292 120.300 -0.192 0.000 2.145 15 Y HA -0.200 4.349 4.550 -0.002 0.000 0.286 15 Y C 2.702 178.558 175.900 -0.073 0.000 1.145 15 Y CA 2.380 60.334 58.100 -0.242 0.000 1.148 15 Y CB -0.663 37.761 38.460 -0.059 0.000 0.981 15 Y HN 0.273 nan 8.280 nan 0.000 0.507 16 E N -0.141 120.131 120.200 0.119 0.000 2.031 16 E HA -0.252 4.095 4.350 -0.005 0.000 0.193 16 E C 2.308 178.888 176.600 -0.034 0.000 0.994 16 E CA 1.135 57.578 56.400 0.072 0.000 0.800 16 E CB -0.305 29.460 29.700 0.108 0.000 0.752 16 E HN 0.544 nan 8.360 nan 0.000 0.447 17 A N 1.096 123.897 122.820 -0.030 0.000 1.940 17 A HA -0.186 4.131 4.320 -0.005 0.000 0.219 17 A C 2.126 179.623 177.584 -0.146 0.000 1.176 17 A CA 1.200 53.213 52.037 -0.041 0.000 0.631 17 A CB -0.599 18.424 19.000 0.037 0.000 0.814 17 A HN 0.340 nan 8.150 nan 0.000 0.446 18 L N -1.090 119.943 121.223 -0.317 0.000 2.131 18 L HA -0.106 4.231 4.340 -0.005 0.000 0.210 18 L C 1.711 178.198 176.870 -0.638 0.000 1.092 18 L CA 2.111 56.631 54.840 -0.532 0.000 0.759 18 L CB -0.562 40.955 42.059 -0.904 0.000 0.903 18 L HN 0.573 nan 8.230 nan 0.000 0.435 19 H N -2.561 116.304 119.070 -0.341 0.000 2.652 19 H HA 0.191 4.744 4.556 -0.005 0.000 0.274 19 H C -0.026 175.213 175.328 -0.149 0.000 1.021 19 H CA -0.313 55.571 56.048 -0.273 0.000 1.187 19 H CB 0.195 29.728 29.762 -0.382 0.000 1.505 19 H HN 0.144 nan 8.280 nan 0.000 0.530 20 D N 2.548 122.923 120.400 -0.041 0.000 2.412 20 D HA -0.033 4.604 4.640 -0.005 0.000 0.257 20 D C -1.380 174.909 176.300 -0.019 0.000 1.217 20 D CA -1.586 52.405 54.000 -0.015 0.000 0.897 20 D CB 1.240 42.031 40.800 -0.015 0.000 1.132 20 D HN 0.214 nan 8.370 nan 0.000 0.493 21 P HA -0.029 nan 4.420 nan 0.000 0.237 21 P C 0.646 177.941 177.300 -0.008 0.000 1.178 21 P CA 0.297 63.392 63.100 -0.008 0.000 0.766 21 P CB 0.502 32.201 31.700 -0.001 0.000 0.876 22 N N -0.151 118.545 118.700 -0.006 0.000 2.416 22 N HA 0.055 4.792 4.740 -0.005 0.000 0.177 22 N C 0.736 176.242 175.510 -0.007 0.000 1.036 22 N CA 0.453 53.500 53.050 -0.004 0.000 0.901 22 N CB 0.029 38.515 38.487 -0.000 0.000 0.976 22 N HN 0.279 nan 8.380 nan 0.000 0.444 23 L N 2.221 123.437 121.223 -0.012 0.000 2.307 23 L HA 0.274 4.611 4.340 -0.005 0.000 0.282 23 L C 0.300 177.160 176.870 -0.018 0.000 1.051 23 L CA -0.999 53.833 54.840 -0.013 0.000 0.804 23 L CB 0.836 42.885 42.059 -0.017 0.000 1.197 23 L HN 0.034 nan 8.230 nan 0.000 0.431 24 N N 0.834 119.526 118.700 -0.014 0.000 2.448 24 N HA 0.067 4.804 4.740 -0.005 0.000 0.274 24 N C 0.537 176.037 175.510 -0.017 0.000 1.239 24 N CA -0.778 52.263 53.050 -0.015 0.000 0.982 24 N CB 0.583 39.064 38.487 -0.010 0.000 1.199 24 N HN 0.654 nan 8.380 nan 0.000 0.576 25 E N -0.501 119.688 120.200 -0.017 0.000 2.114 25 E HA -0.330 4.017 4.350 -0.005 0.000 0.199 25 E C 1.248 177.841 176.600 -0.010 0.000 1.008 25 E CA 1.531 57.921 56.400 -0.017 0.000 0.810 25 E CB -0.002 29.689 29.700 -0.015 0.000 0.739 25 E HN 0.757 nan 8.360 nan 0.000 0.456 26 E N 0.083 120.279 120.200 -0.007 0.000 2.072 26 E HA -0.249 4.098 4.350 -0.005 0.000 0.191 26 E C 2.071 178.669 176.600 -0.002 0.000 0.985 26 E CA 1.206 57.603 56.400 -0.004 0.000 0.801 26 E CB -0.020 29.678 29.700 -0.003 0.000 0.750 26 E HN 0.410 nan 8.360 nan 0.000 0.452 27 Q N 0.164 119.962 119.800 -0.004 0.000 2.046 27 Q HA -0.135 4.202 4.340 -0.005 0.000 0.200 27 Q C 2.399 178.399 176.000 0.000 0.000 0.975 27 Q CA 1.386 57.188 55.803 -0.001 0.000 0.836 27 Q CB -0.152 28.584 28.738 -0.003 0.000 0.896 27 Q HN 0.165 nan 8.270 nan 0.000 0.428 28 R N 0.687 121.183 120.500 -0.006 0.000 2.073 28 R HA -0.150 4.187 4.340 -0.005 0.000 0.234 28 R C 1.777 178.084 176.300 0.011 0.000 1.134 28 R CA 1.584 57.680 56.100 -0.007 0.000 0.952 28 R CB -0.021 30.262 30.300 -0.029 0.000 0.850 28 R HN 0.225 nan 8.270 nan 0.000 0.433 29 N N 0.551 119.256 118.700 0.008 0.000 2.104 29 N HA -0.179 4.559 4.740 -0.005 0.000 0.190 29 N C 1.528 177.047 175.510 0.016 0.000 1.024 29 N CA 1.684 54.742 53.050 0.015 0.000 0.853 29 N CB -0.415 38.076 38.487 0.006 0.000 1.008 29 N HN 0.358 nan 8.380 nan 0.000 0.424 30 A N 0.680 123.507 122.820 0.011 0.000 1.898 30 A HA -0.109 4.208 4.320 -0.005 0.000 0.216 30 A C 2.202 179.796 177.584 0.017 0.000 1.181 30 A CA 1.476 53.520 52.037 0.011 0.000 0.620 30 A CB -0.388 18.616 19.000 0.007 0.000 0.819 30 A HN 0.278 nan 8.150 nan 0.000 0.442 31 K N -0.376 120.038 120.400 0.023 0.000 2.097 31 K HA 0.025 4.342 4.320 -0.005 0.000 0.205 31 K C 1.692 178.323 176.600 0.051 0.000 1.050 31 K CA 1.267 57.574 56.287 0.033 0.000 0.938 31 K CB -0.271 32.248 32.500 0.031 0.000 0.718 31 K HN 0.474 nan 8.250 nan 0.000 0.442 32 I N 0.858 121.467 120.570 0.064 0.000 2.315 32 I HA -0.239 3.928 4.170 -0.005 0.000 0.248 32 I C 2.361 178.498 176.117 0.033 0.000 1.117 32 I CA 1.029 62.387 61.300 0.096 0.000 1.404 32 I CB -0.104 37.985 38.000 0.149 0.000 1.071 32 I HN 0.168 nan 8.210 nan 0.000 0.419 33 K N 0.565 120.975 120.400 0.016 0.000 2.097 33 K HA -0.157 4.160 4.320 -0.005 0.000 0.206 33 K C 2.271 178.870 176.600 -0.001 0.000 1.049 33 K CA 1.536 57.821 56.287 -0.004 0.000 0.933 33 K CB -0.014 32.484 32.500 -0.003 0.000 0.717 33 K HN 0.068 nan 8.250 nan 0.000 0.442 34 S N 0.543 116.250 115.700 0.012 0.000 2.368 34 S HA -0.077 4.391 4.470 -0.005 0.000 0.225 34 S C 1.782 176.392 174.600 0.017 0.000 1.030 34 S CA 1.311 59.520 58.200 0.014 0.000 0.999 34 S CB -0.202 63.010 63.200 0.020 0.000 0.844 34 S HN 0.265 nan 8.310 nan 0.000 0.459 35 I N 0.874 121.462 120.570 0.030 0.000 2.226 35 I HA -0.168 3.999 4.170 -0.005 0.000 0.245 35 I C 2.672 178.792 176.117 0.005 0.000 1.100 35 I CA 1.117 62.440 61.300 0.038 0.000 1.374 35 I CB -0.267 37.784 38.000 0.084 0.000 1.057 35 I HN 0.184 nan 8.210 nan 0.000 0.413 36 R N 0.855 121.338 120.500 -0.027 0.000 2.073 36 R HA -0.200 4.137 4.340 -0.005 0.000 0.234 36 R C 1.826 178.105 176.300 -0.035 0.000 1.134 36 R CA 1.981 58.044 56.100 -0.062 0.000 0.952 36 R CB -0.202 30.042 30.300 -0.093 0.000 0.850 36 R HN 0.298 nan 8.270 nan 0.000 0.433 37 D N 0.712 121.100 120.400 -0.021 0.000 2.178 37 D HA -0.142 4.495 4.640 -0.005 0.000 0.201 37 D C 0.642 176.938 176.300 -0.005 0.000 0.980 37 D CA 1.325 55.317 54.000 -0.013 0.000 0.842 37 D CB -0.198 40.597 40.800 -0.008 0.000 0.948 37 D HN 0.485 nan 8.370 nan 0.000 0.472 38 D N -0.698 119.703 120.400 0.001 0.000 2.615 38 D HA 0.080 4.717 4.640 -0.005 0.000 0.236 38 D C -0.024 176.283 176.300 0.011 0.000 1.233 38 D CA -0.490 53.514 54.000 0.007 0.000 0.829 38 D CB -0.697 40.110 40.800 0.012 0.000 1.024 38 D HN -0.023 nan 8.370 nan 0.000 0.490 39 c N 0.000 118.603 118.600 0.005 0.000 2.653 39 c HA 0.000 4.567 4.570 -0.005 0.000 0.325 39 c CA 0.000 56.335 56.329 0.010 0.000 1.963 39 c CB 0.000 42.510 42.510 0.000 0.000 2.134 39 c HN 0.000 nan 8.230 nan 0.000 0.568