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 1dd4_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTIDEIIEAI EKLTVSELAE LVKKLEDKFG VTAAAPVAVA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 T N 1.208 115.761 114.554 -0.001 0.000 2.665 2 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 2 T C 1.677 176.376 174.700 -0.001 0.000 1.035 2 T CA 2.378 64.478 62.100 -0.001 0.000 1.151 2 T CB -0.537 68.331 68.868 0.000 0.000 0.862 2 T HN 0.722 nan 8.240 nan 0.000 0.438 3 I N 0.580 121.148 120.570 -0.003 0.000 2.335 3 I HA -0.169 4.000 4.170 -0.000 0.000 0.251 3 I C 1.747 177.862 176.117 -0.004 0.000 1.129 3 I CA 1.695 62.992 61.300 -0.004 0.000 1.402 3 I CB -0.602 37.394 38.000 -0.006 0.000 1.069 3 I HN 0.054 nan 8.210 nan 0.000 0.424 4 D N 1.462 121.860 120.400 -0.003 0.000 2.178 4 D HA -0.139 4.501 4.640 -0.000 0.000 0.202 4 D C 2.137 178.435 176.300 -0.002 0.000 0.974 4 D CA 1.065 55.063 54.000 -0.003 0.000 0.841 4 D CB -0.193 40.606 40.800 -0.002 0.000 0.953 4 D HN 0.513 nan 8.370 nan 0.000 0.478 5 E N 0.767 120.967 120.200 -0.001 0.000 2.072 5 E HA -0.084 4.265 4.350 -0.000 0.000 0.191 5 E C 2.489 179.089 176.600 -0.000 0.000 0.985 5 E CA 0.320 56.719 56.400 -0.000 0.000 0.801 5 E CB -0.136 29.565 29.700 0.000 0.000 0.750 5 E HN 0.419 nan 8.360 nan 0.000 0.452 6 I N 0.717 121.287 120.570 -0.001 0.000 2.252 6 I HA -0.208 3.961 4.170 -0.000 0.000 0.245 6 I C 2.427 178.543 176.117 -0.002 0.000 1.102 6 I CA 0.785 62.084 61.300 -0.001 0.000 1.385 6 I CB -0.214 37.785 38.000 -0.002 0.000 1.064 6 I HN 0.004 nan 8.210 nan 0.000 0.414 7 I N 0.667 121.234 120.570 -0.004 0.000 2.361 7 I HA -0.252 3.917 4.170 -0.000 0.000 0.251 7 I C 2.287 178.402 176.117 -0.003 0.000 1.133 7 I CA 1.424 62.722 61.300 -0.004 0.000 1.413 7 I CB -0.275 37.721 38.000 -0.005 0.000 1.073 7 I HN 0.261 nan 8.210 nan 0.000 0.424 8 E N 0.719 120.917 120.200 -0.002 0.000 2.158 8 E HA -0.109 4.240 4.350 -0.000 0.000 0.191 8 E C 2.307 178.907 176.600 -0.001 0.000 0.982 8 E CA 1.010 57.409 56.400 -0.001 0.000 0.823 8 E CB -0.085 29.615 29.700 -0.001 0.000 0.766 8 E HN 0.490 nan 8.360 nan 0.000 0.468 9 A N 0.895 123.715 122.820 -0.000 0.000 1.968 9 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 9 A C 2.077 179.662 177.584 0.001 0.000 1.169 9 A CA 0.694 52.732 52.037 0.001 0.000 0.638 9 A CB -0.305 18.696 19.000 0.002 0.000 0.812 9 A HN 0.105 nan 8.150 nan 0.000 0.446 10 I N -0.429 120.141 120.570 -0.000 0.000 2.333 10 I HA -0.192 3.978 4.170 -0.000 0.000 0.246 10 I C 2.308 178.424 176.117 -0.001 0.000 1.106 10 I CA 1.157 62.457 61.300 -0.001 0.000 1.411 10 I CB -0.415 37.584 38.000 -0.003 0.000 1.082 10 I HN 0.381 nan 8.210 nan 0.000 0.420 11 E N 1.033 121.232 120.200 -0.001 0.000 2.160 11 E HA -0.262 4.087 4.350 -0.000 0.000 0.195 11 E C 1.924 178.523 176.600 -0.001 0.000 0.991 11 E CA 1.161 57.560 56.400 -0.001 0.000 0.810 11 E CB -0.096 29.603 29.700 -0.002 0.000 0.742 11 E HN 0.416 nan 8.360 nan 0.000 0.466 12 K N 0.290 120.690 120.400 -0.000 0.000 2.365 12 K HA 0.070 4.389 4.320 -0.000 0.000 0.197 12 K C 0.480 177.080 176.600 0.001 0.000 1.042 12 K CA -0.028 56.259 56.287 0.000 0.000 0.987 12 K CB 0.165 32.666 32.500 0.001 0.000 0.779 12 K HN 0.026 nan 8.250 nan 0.000 0.484 13 L N 2.090 123.314 121.223 0.001 0.000 2.456 13 L HA -0.003 4.337 4.340 -0.000 0.000 0.272 13 L C 0.934 177.805 176.870 0.002 0.000 1.189 13 L CA -0.287 54.554 54.840 0.002 0.000 0.846 13 L CB 0.386 42.447 42.059 0.002 0.000 1.111 13 L HN 0.236 nan 8.230 nan 0.000 0.475 14 T N -0.819 113.736 114.554 0.002 0.000 2.766 14 T HA 0.119 4.469 4.350 -0.000 0.000 0.295 14 T C 1.246 175.947 174.700 0.002 0.000 1.024 14 T CA -0.923 61.178 62.100 0.002 0.000 1.018 14 T CB 1.191 70.060 68.868 0.002 0.000 1.002 14 T HN 0.273 nan 8.240 nan 0.000 0.532 15 V N 1.668 121.583 119.914 0.002 0.000 2.490 15 V HA -0.165 3.955 4.120 -0.000 0.000 0.250 15 V C 3.033 179.129 176.094 0.003 0.000 1.061 15 V CA 2.298 64.599 62.300 0.002 0.000 1.064 15 V CB -1.140 30.684 31.823 0.001 0.000 0.670 15 V HN 1.109 nan 8.190 nan 0.000 0.461 16 S N -0.403 115.298 115.700 0.003 0.000 2.406 16 S HA -0.160 4.309 4.470 -0.000 0.000 0.228 16 S C 1.746 176.348 174.600 0.005 0.000 1.020 16 S CA 1.236 59.438 58.200 0.004 0.000 0.965 16 S CB -0.323 62.879 63.200 0.003 0.000 0.798 16 S HN 0.715 nan 8.310 nan 0.000 0.488 17 E N 0.985 121.188 120.200 0.004 0.000 2.107 17 E HA 0.001 4.350 4.350 -0.000 0.000 0.191 17 E C 2.014 178.618 176.600 0.006 0.000 0.982 17 E CA 0.914 57.318 56.400 0.005 0.000 0.809 17 E CB -0.309 29.394 29.700 0.005 0.000 0.756 17 E HN 0.446 nan 8.360 nan 0.000 0.459 18 L N 1.103 122.329 121.223 0.004 0.000 2.083 18 L HA -0.096 4.243 4.340 -0.000 0.000 0.209 18 L C 2.146 179.019 176.870 0.005 0.000 1.083 18 L CA 1.963 56.805 54.840 0.004 0.000 0.752 18 L CB -0.532 41.528 42.059 0.002 0.000 0.899 18 L HN 0.013 nan 8.230 nan 0.000 0.433 19 A N -1.172 121.651 122.820 0.006 0.000 2.015 19 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 19 A C 2.212 179.802 177.584 0.010 0.000 1.163 19 A CA 1.370 53.411 52.037 0.007 0.000 0.646 19 A CB -0.497 18.507 19.000 0.006 0.000 0.806 19 A HN 0.513 nan 8.150 nan 0.000 0.448 20 E N -0.283 119.923 120.200 0.010 0.000 2.112 20 E HA -0.062 4.287 4.350 -0.000 0.000 0.190 20 E C 1.975 178.585 176.600 0.017 0.000 0.979 20 E CA 0.319 56.727 56.400 0.013 0.000 0.814 20 E CB -0.289 29.418 29.700 0.011 0.000 0.762 20 E HN 0.600 nan 8.360 nan 0.000 0.460 21 L N 0.532 121.764 121.223 0.015 0.000 1.976 21 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 21 L C 2.363 179.246 176.870 0.022 0.000 1.071 21 L CA 1.321 56.172 54.840 0.018 0.000 0.746 21 L CB -0.502 41.564 42.059 0.011 0.000 0.890 21 L HN 0.002 nan 8.230 nan 0.000 0.432 22 V N 0.455 120.379 119.914 0.016 0.000 2.332 22 V HA -0.349 3.771 4.120 -0.000 0.000 0.248 22 V C 2.637 178.748 176.094 0.029 0.000 1.055 22 V CA 2.243 64.553 62.300 0.017 0.000 1.038 22 V CB -0.682 31.146 31.823 0.010 0.000 0.651 22 V HN 0.508 nan 8.190 nan 0.000 0.450 23 K N 0.232 120.648 120.400 0.026 0.000 2.002 23 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 23 K C 2.284 178.908 176.600 0.042 0.000 1.048 23 K CA 1.810 58.115 56.287 0.029 0.000 0.930 23 K CB -0.205 32.308 32.500 0.021 0.000 0.714 23 K HN 0.362 nan 8.250 nan 0.000 0.438 24 K N 0.561 120.986 120.400 0.041 0.000 2.103 24 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 24 K C 2.223 178.877 176.600 0.091 0.000 1.048 24 K CA 1.415 57.733 56.287 0.052 0.000 0.930 24 K CB -0.122 32.404 32.500 0.043 0.000 0.716 24 K HN 0.229 nan 8.250 nan 0.000 0.444 25 L N 0.755 122.039 121.223 0.102 0.000 2.056 25 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 25 L C 2.207 179.216 176.870 0.231 0.000 1.078 25 L CA 1.343 56.285 54.840 0.170 0.000 0.749 25 L CB -0.282 41.821 42.059 0.074 0.000 0.901 25 L HN 0.253 nan 8.230 nan 0.000 0.433 26 E N -0.230 120.048 120.200 0.129 0.000 2.107 26 E HA -0.184 4.165 4.350 -0.000 0.000 0.191 26 E C 1.624 178.292 176.600 0.114 0.000 0.982 26 E CA 0.887 57.359 56.400 0.120 0.000 0.809 26 E CB 0.047 29.785 29.700 0.064 0.000 0.756 26 E HN 0.428 nan 8.360 nan 0.000 0.459 27 D N 0.864 121.312 120.400 0.081 0.000 2.144 27 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 27 D C 1.767 178.082 176.300 0.026 0.000 0.978 27 D CA 0.980 55.007 54.000 0.045 0.000 0.833 27 D CB -0.068 40.748 40.800 0.027 0.000 0.961 27 D HN 0.041 nan 8.370 nan 0.000 0.470 28 K N -0.447 119.977 120.400 0.041 0.000 2.097 28 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 28 K C 0.767 177.194 176.600 -0.288 0.000 1.050 28 K CA 0.739 56.962 56.287 -0.105 0.000 0.938 28 K CB -0.018 32.422 32.500 -0.099 0.000 0.718 28 K HN 0.054 nan 8.250 nan 0.000 0.442 29 F N 0.589 120.539 119.950 -0.000 0.000 2.668 29 F HA 0.287 4.814 4.527 -0.000 0.000 0.297 29 F C 0.969 176.769 175.800 -0.000 0.000 1.124 29 F CA 0.078 58.078 58.000 -0.000 0.000 1.353 29 F CB 0.593 39.593 39.000 -0.000 0.000 0.992 29 F HN 0.147 nan 8.300 nan 0.000 0.524 30 G N 1.351 110.196 108.800 0.075 0.000 2.416 30 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.301 30 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.301 30 G C 0.267 175.208 174.900 0.068 0.000 0.985 30 G CA 0.213 45.343 45.100 0.051 0.000 0.934 30 G HN 0.231 nan 8.290 nan 0.000 0.513 31 V N 0.612 120.580 119.914 0.091 0.000 2.775 31 V HA 0.693 4.813 4.120 -0.000 0.000 0.299 31 V C 1.058 177.178 176.094 0.043 0.000 1.062 31 V CA 0.709 63.050 62.300 0.068 0.000 1.063 31 V CB 1.618 33.482 31.823 0.068 0.000 0.994 31 V HN 0.908 nan 8.190 nan 0.000 0.483 32 T N 2.024 116.597 114.554 0.031 0.000 2.906 32 T HA 0.787 5.137 4.350 -0.000 0.000 0.295 32 T C -0.543 174.168 174.700 0.017 0.000 1.075 32 T CA -0.474 61.640 62.100 0.022 0.000 1.005 32 T CB 1.816 70.695 68.868 0.018 0.000 1.136 32 T HN 0.980 nan 8.240 nan 0.000 0.498 33 A N 1.651 124.479 122.820 0.014 0.000 2.309 33 A HA 0.814 5.134 4.320 -0.000 0.000 0.290 33 A C 0.741 178.330 177.584 0.009 0.000 1.206 33 A CA 0.005 52.048 52.037 0.010 0.000 0.850 33 A CB -1.196 17.810 19.000 0.009 0.000 1.118 33 A HN 2.556 nan 8.150 nan 0.000 0.523 34 A N 1.388 124.212 122.820 0.008 0.000 2.435 34 A HA 0.477 4.797 4.320 -0.000 0.000 0.686 34 A C 0.299 177.888 177.584 0.008 0.000 0.138 34 A CA -0.295 51.746 52.037 0.007 0.000 0.024 34 A CB -1.508 17.495 19.000 0.006 0.000 3.974 34 A HN 2.771 nan 8.150 nan 0.000 0.548 35 A N 4.792 127.616 122.820 0.007 0.000 2.561 35 A HA 0.470 4.789 4.320 -0.000 0.000 0.251 35 A C -0.306 177.283 177.584 0.007 0.000 1.062 35 A CA 0.328 52.370 52.037 0.007 0.000 0.761 35 A CB -0.587 18.417 19.000 0.006 0.000 0.986 35 A HN 0.821 nan 8.150 nan 0.000 0.510 36 P HA -0.113 nan 4.420 nan 0.000 0.213 36 P C 0.519 177.822 177.300 0.006 0.000 1.170 36 P CA 1.826 64.930 63.100 0.008 0.000 0.902 36 P CB -0.268 31.437 31.700 0.010 0.000 0.789 37 V N -4.899 115.019 119.914 0.006 0.000 2.975 37 V HA 0.763 4.883 4.120 -0.000 0.000 0.318 37 V C -0.083 176.013 176.094 0.004 0.000 1.077 37 V CA -1.802 60.501 62.300 0.005 0.000 1.000 37 V CB 0.806 32.632 31.823 0.005 0.000 1.066 37 V HN 0.089 nan 8.190 nan 0.000 0.452 38 A N 1.697 124.520 122.820 0.004 0.000 2.522 38 A HA 0.441 4.760 4.320 -0.000 0.000 0.256 38 A C 0.800 178.386 177.584 0.003 0.000 1.086 38 A CA 0.380 52.419 52.037 0.003 0.000 0.763 38 A CB 0.138 19.140 19.000 0.003 0.000 1.024 38 A HN 2.084 nan 8.150 nan 0.000 0.502 39 V N 0.809 120.725 119.914 0.003 0.000 3.444 39 V HA 0.504 4.624 4.120 -0.000 0.000 0.308 39 V C 1.082 177.178 176.094 0.002 0.000 1.371 39 V CA 0.139 62.441 62.300 0.003 0.000 1.141 39 V CB -2.106 29.719 31.823 0.003 0.000 1.037 39 V HN 1.993 nan 8.190 nan 0.000 0.433 40 A N 0.000 122.821 122.820 0.002 0.000 2.254 40 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 40 A CA 0.000 52.038 52.037 0.002 0.000 0.836 40 A CB 0.000 19.001 19.000 0.002 0.000 0.831 40 A HN 0.000 nan 8.150 nan 0.000 0.486