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_D 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 0.000 175.805 175.800 0.008 0.000 0.967 6 F CA 0.000 58.003 58.000 0.004 0.000 1.383 6 F CB 0.000 39.004 39.000 0.006 0.000 1.145 7 N N 1.680 120.425 118.700 0.074 0.000 2.430 7 N HA 0.186 4.926 4.740 0.000 0.000 0.265 7 N C 0.144 175.672 175.510 0.030 0.000 1.100 7 N CA -0.195 52.846 53.050 -0.016 0.000 0.961 7 N CB 1.550 40.072 38.487 0.059 0.000 1.075 7 N HN 0.920 nan 8.380 nan 0.000 0.478 8 M N 2.748 122.263 119.600 -0.141 0.000 2.492 8 M HA -0.013 4.467 4.480 0.000 0.000 0.262 8 M C 1.672 178.022 176.300 0.083 0.000 1.090 8 M CA 0.833 56.125 55.300 -0.014 0.000 1.110 8 M CB 0.059 32.585 32.600 -0.123 0.000 1.407 8 M HN 0.575 nan 8.290 nan 0.000 0.470 9 Q N -0.625 119.207 119.800 0.053 0.000 2.079 9 Q HA -0.138 4.203 4.340 0.000 0.000 0.200 9 Q C 2.031 178.099 176.000 0.113 0.000 0.974 9 Q CA 2.207 58.050 55.803 0.067 0.000 0.840 9 Q CB -0.584 28.179 28.738 0.042 0.000 0.898 9 Q HN 0.609 nan 8.270 nan 0.000 0.430 10 c N 0.022 118.703 118.600 0.134 0.000 2.429 10 c HA -0.087 4.483 4.570 0.000 0.000 0.277 10 c C 2.545 176.778 174.090 0.237 0.000 1.262 10 c CA 0.838 57.263 56.329 0.160 0.000 1.733 10 c CB -0.864 41.728 42.510 0.136 0.000 2.010 10 c HN 0.550 nan 8.230 nan 0.000 0.483 11 Q N 1.052 121.019 119.800 0.278 0.000 2.061 11 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 11 Q C 2.366 178.558 176.000 0.320 0.000 0.984 11 Q CA 1.670 57.680 55.803 0.344 0.000 0.846 11 Q CB -0.370 28.595 28.738 0.378 0.000 0.902 11 Q HN 0.585 nan 8.270 nan 0.000 0.421 12 R N -0.488 120.145 120.500 0.223 0.000 2.081 12 R HA -0.063 4.277 4.340 0.000 0.000 0.235 12 R C 2.317 178.735 176.300 0.196 0.000 1.131 12 R CA 1.513 57.717 56.100 0.173 0.000 0.960 12 R CB -0.230 30.134 30.300 0.107 0.000 0.856 12 R HN 0.256 nan 8.270 nan 0.000 0.436 13 R N -0.147 120.464 120.500 0.186 0.000 2.073 13 R HA -0.090 4.251 4.340 0.000 0.000 0.229 13 R C 2.223 178.638 176.300 0.191 0.000 1.120 13 R CA 1.177 57.373 56.100 0.161 0.000 0.967 13 R CB -0.576 29.805 30.300 0.135 0.000 0.862 13 R HN 0.189 nan 8.270 nan 0.000 0.436 14 F N 1.387 121.398 119.950 0.102 0.000 2.075 14 F HA -0.265 4.262 4.527 0.000 0.000 0.297 14 F C 2.261 178.114 175.800 0.088 0.000 1.113 14 F CA 1.148 59.192 58.000 0.074 0.000 1.218 14 F CB -0.843 38.199 39.000 0.071 0.000 0.984 14 F HN -0.054 nan 8.300 nan 0.000 0.472 15 Y N 1.193 121.337 120.300 -0.259 0.000 2.165 15 Y HA -0.228 4.322 4.550 0.000 0.000 0.286 15 Y C 2.687 178.525 175.900 -0.104 0.000 1.155 15 Y CA 2.320 60.251 58.100 -0.281 0.000 1.164 15 Y CB -0.577 37.864 38.460 -0.033 0.000 0.978 15 Y HN 0.291 nan 8.280 nan 0.000 0.513 16 E N 0.215 120.497 120.200 0.136 0.000 2.051 16 E HA -0.231 4.120 4.350 0.000 0.000 0.192 16 E C 2.316 178.892 176.600 -0.040 0.000 0.991 16 E CA 1.132 57.588 56.400 0.093 0.000 0.799 16 E CB -0.293 29.480 29.700 0.121 0.000 0.748 16 E HN 0.549 nan 8.360 nan 0.000 0.449 17 A N 1.546 124.329 122.820 -0.062 0.000 1.883 17 A HA -0.205 4.115 4.320 0.000 0.000 0.217 17 A C 2.241 179.713 177.584 -0.187 0.000 1.186 17 A CA 1.544 53.534 52.037 -0.078 0.000 0.624 17 A CB -0.894 18.093 19.000 -0.022 0.000 0.822 17 A HN 0.359 nan 8.150 nan 0.000 0.444 18 L N -0.729 120.270 121.223 -0.373 0.000 2.089 18 L HA -0.221 4.120 4.340 0.000 0.000 0.213 18 L C 1.745 178.234 176.870 -0.635 0.000 1.079 18 L CA 2.468 56.953 54.840 -0.593 0.000 0.758 18 L CB -0.640 40.815 42.059 -1.007 0.000 0.891 18 L HN 0.613 nan 8.230 nan 0.000 0.433 19 H N -2.655 116.203 119.070 -0.354 0.000 2.672 19 H HA 0.209 4.765 4.556 0.000 0.000 0.277 19 H C -0.119 175.120 175.328 -0.148 0.000 1.074 19 H CA -0.299 55.586 56.048 -0.272 0.000 1.173 19 H CB 0.153 29.692 29.762 -0.372 0.000 1.558 19 H HN 0.173 nan 8.280 nan 0.000 0.539 20 D N 2.454 122.834 120.400 -0.033 0.000 2.382 20 D HA -0.022 4.618 4.640 0.000 0.000 0.259 20 D C -1.353 174.935 176.300 -0.018 0.000 1.224 20 D CA -1.916 52.076 54.000 -0.014 0.000 0.894 20 D CB 1.346 42.134 40.800 -0.020 0.000 1.127 20 D HN 0.183 nan 8.370 nan 0.000 0.487 21 P HA -0.066 nan 4.420 nan 0.000 0.223 21 P C 0.723 178.017 177.300 -0.009 0.000 1.151 21 P CA 0.497 63.592 63.100 -0.008 0.000 0.787 21 P CB 0.420 32.119 31.700 -0.001 0.000 0.788 22 N N -0.020 118.676 118.700 -0.007 0.000 2.396 22 N HA -0.010 4.730 4.740 0.000 0.000 0.180 22 N C 0.856 176.361 175.510 -0.009 0.000 1.028 22 N CA 0.596 53.643 53.050 -0.006 0.000 0.893 22 N CB -0.247 38.239 38.487 -0.002 0.000 0.967 22 N HN 0.289 nan 8.380 nan 0.000 0.440 23 L N 1.941 123.155 121.223 -0.015 0.000 2.334 23 L HA 0.225 4.566 4.340 0.000 0.000 0.277 23 L C 0.530 177.388 176.870 -0.021 0.000 1.075 23 L CA -0.891 53.939 54.840 -0.017 0.000 0.804 23 L CB 0.715 42.760 42.059 -0.024 0.000 1.174 23 L HN 0.090 nan 8.230 nan 0.000 0.438 24 N N 1.042 119.732 118.700 -0.017 0.000 2.472 24 N HA 0.082 4.822 4.740 0.000 0.000 0.289 24 N C 0.492 175.990 175.510 -0.020 0.000 1.156 24 N CA -0.683 52.357 53.050 -0.017 0.000 0.940 24 N CB 1.422 39.902 38.487 -0.012 0.000 1.200 24 N HN 0.741 nan 8.380 nan 0.000 0.511 25 E N 0.420 120.608 120.200 -0.021 0.000 2.132 25 E HA -0.403 3.947 4.350 0.000 0.000 0.218 25 E C 1.211 177.802 176.600 -0.015 0.000 1.058 25 E CA 2.462 58.849 56.400 -0.021 0.000 0.882 25 E CB -0.147 29.543 29.700 -0.017 0.000 0.774 25 E HN 0.820 nan 8.360 nan 0.000 0.467 26 E N -0.288 119.906 120.200 -0.010 0.000 2.110 26 E HA -0.267 4.083 4.350 0.000 0.000 0.193 26 E C 2.207 178.804 176.600 -0.005 0.000 0.988 26 E CA 1.360 57.757 56.400 -0.006 0.000 0.804 26 E CB -0.063 29.634 29.700 -0.004 0.000 0.745 26 E HN 0.451 nan 8.360 nan 0.000 0.458 27 Q N 0.120 119.916 119.800 -0.007 0.000 2.046 27 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 27 Q C 2.413 178.410 176.000 -0.005 0.000 0.975 27 Q CA 1.167 56.967 55.803 -0.005 0.000 0.836 27 Q CB -0.115 28.619 28.738 -0.007 0.000 0.896 27 Q HN 0.177 nan 8.270 nan 0.000 0.428 28 R N 0.583 121.075 120.500 -0.014 0.000 2.070 28 R HA -0.158 4.182 4.340 0.000 0.000 0.233 28 R C 1.830 178.129 176.300 -0.001 0.000 1.137 28 R CA 1.571 57.659 56.100 -0.021 0.000 0.945 28 R CB -0.086 30.187 30.300 -0.046 0.000 0.845 28 R HN 0.252 nan 8.270 nan 0.000 0.430 29 N N 0.559 119.260 118.700 0.001 0.000 2.036 29 N HA -0.207 4.533 4.740 0.000 0.000 0.195 29 N C 1.624 177.145 175.510 0.019 0.000 1.037 29 N CA 1.875 54.933 53.050 0.013 0.000 0.855 29 N CB -0.604 37.887 38.487 0.005 0.000 1.033 29 N HN 0.308 nan 8.380 nan 0.000 0.423 30 A N 0.982 123.810 122.820 0.012 0.000 1.873 30 A HA -0.229 4.091 4.320 0.000 0.000 0.218 30 A C 2.164 179.760 177.584 0.022 0.000 1.193 30 A CA 1.934 53.979 52.037 0.014 0.000 0.629 30 A CB -0.701 18.304 19.000 0.009 0.000 0.826 30 A HN 0.336 nan 8.150 nan 0.000 0.447 31 K N -0.645 119.769 120.400 0.023 0.000 2.063 31 K HA -0.119 4.201 4.320 0.000 0.000 0.208 31 K C 1.884 178.518 176.600 0.056 0.000 1.048 31 K CA 1.686 57.993 56.287 0.033 0.000 0.928 31 K CB -0.313 32.202 32.500 0.026 0.000 0.713 31 K HN 0.533 nan 8.250 nan 0.000 0.442 32 I N 0.965 121.579 120.570 0.073 0.000 2.202 32 I HA -0.284 3.886 4.170 0.000 0.000 0.242 32 I C 2.432 178.594 176.117 0.074 0.000 1.091 32 I CA 1.217 62.595 61.300 0.130 0.000 1.368 32 I CB -0.211 37.899 38.000 0.183 0.000 1.058 32 I HN 0.181 nan 8.210 nan 0.000 0.410 33 K N 0.816 121.242 120.400 0.043 0.000 2.074 33 K HA -0.209 4.111 4.320 0.000 0.000 0.209 33 K C 2.147 178.757 176.600 0.017 0.000 1.048 33 K CA 2.111 58.409 56.287 0.018 0.000 0.926 33 K CB -0.182 32.326 32.500 0.013 0.000 0.713 33 K HN 0.082 nan 8.250 nan 0.000 0.444 34 S N 0.177 115.892 115.700 0.026 0.000 2.383 34 S HA -0.019 4.451 4.470 0.000 0.000 0.227 34 S C 1.798 176.416 174.600 0.031 0.000 1.026 34 S CA 1.260 59.475 58.200 0.025 0.000 0.981 34 S CB -0.223 62.993 63.200 0.027 0.000 0.818 34 S HN 0.294 nan 8.310 nan 0.000 0.472 35 I N 0.913 121.513 120.570 0.049 0.000 2.315 35 I HA -0.147 4.023 4.170 0.000 0.000 0.248 35 I C 2.590 178.724 176.117 0.029 0.000 1.117 35 I CA 1.006 62.343 61.300 0.062 0.000 1.404 35 I CB -0.168 37.904 38.000 0.120 0.000 1.071 35 I HN 0.182 nan 8.210 nan 0.000 0.419 36 R N 0.883 121.385 120.500 0.004 0.000 2.066 36 R HA -0.174 4.166 4.340 0.000 0.000 0.232 36 R C 1.760 178.048 176.300 -0.019 0.000 1.131 36 R CA 1.864 57.943 56.100 -0.036 0.000 0.955 36 R CB -0.114 30.152 30.300 -0.058 0.000 0.851 36 R HN 0.224 nan 8.270 nan 0.000 0.432 37 D N 0.523 120.920 120.400 -0.006 0.000 2.219 37 D HA -0.103 4.537 4.640 0.000 0.000 0.205 37 D C 0.158 176.460 176.300 0.003 0.000 0.970 37 D CA 1.093 55.092 54.000 -0.003 0.000 0.851 37 D CB -0.017 40.783 40.800 0.001 0.000 0.943 37 D HN 0.291 nan 8.370 nan 0.000 0.488 38 D N 0.076 120.481 120.400 0.009 0.000 2.738 38 D HA 0.158 4.798 4.640 0.000 0.000 0.246 38 D C 0.351 176.661 176.300 0.017 0.000 1.270 38 D CA -0.015 53.993 54.000 0.013 0.000 0.833 38 D CB 0.386 41.197 40.800 0.018 0.000 1.040 38 D HN 0.198 nan 8.370 nan 0.000 0.487 39 c N 0.000 118.607 118.600 0.012 0.000 2.653 39 c HA 0.000 4.570 4.570 0.000 0.000 0.325 39 c CA 0.000 56.340 56.329 0.018 0.000 1.963 39 c CB 0.000 42.529 42.510 0.032 0.000 2.134 39 c HN 0.000 nan 8.230 nan 0.000 0.568