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 1m57_1_D DATA FIRST_RESID 8 DATA SEQUENCE GHVAGSMDIT QQEKTFAGFV RMVTWAAVVI VAALIFLALA NA 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 8 G C 0.000 174.822 174.900 -0.129 0.000 0.946 8 G CA 0.000 45.013 45.100 -0.145 0.000 0.502 9 H N 0.639 119.706 119.070 -0.004 0.000 2.819 9 H HA 0.433 4.989 4.556 0.000 0.000 0.303 9 H C -0.526 174.799 175.328 -0.004 0.000 1.058 9 H CA 0.111 56.156 56.048 -0.004 0.000 1.471 9 H CB 2.176 31.935 29.762 -0.004 0.000 1.480 9 H HN -0.022 nan 8.280 nan 0.000 0.517 10 V N 2.960 122.943 119.914 0.115 0.000 2.703 10 V HA 0.159 4.279 4.120 0.000 0.000 0.290 10 V C 0.443 176.565 176.094 0.048 0.000 1.035 10 V CA -0.775 61.564 62.300 0.065 0.000 1.185 10 V CB 0.550 32.395 31.823 0.038 0.000 1.178 10 V HN 0.925 nan 8.190 nan 0.000 0.562 11 A N 1.116 123.966 122.820 0.051 0.000 2.548 11 A HA 0.490 4.810 4.320 0.000 0.000 0.247 11 A C 1.633 179.225 177.584 0.013 0.000 1.067 11 A CA 1.204 53.257 52.037 0.027 0.000 0.757 11 A CB -0.199 18.807 19.000 0.010 0.000 0.996 11 A HN 2.068 nan 8.150 nan 0.000 0.504 12 G N 1.319 110.124 108.800 0.008 0.000 2.176 12 G HA2 -0.236 3.724 3.960 0.000 0.000 0.253 12 G HA3 -0.236 3.724 3.960 0.000 0.000 0.253 12 G C 0.833 175.736 174.900 0.005 0.000 0.979 12 G CA 0.712 45.814 45.100 0.003 0.000 0.641 12 G HN 1.537 nan 8.290 nan 0.000 0.530 13 S N 0.297 116.002 115.700 0.009 0.000 2.526 13 S HA 0.595 5.065 4.470 0.000 0.000 0.247 13 S C 0.655 175.259 174.600 0.006 0.000 1.076 13 S CA 0.118 58.323 58.200 0.008 0.000 1.105 13 S CB -0.379 62.827 63.200 0.010 0.000 0.793 13 S HN 0.531 nan 8.310 nan 0.000 0.458 14 M N 1.574 121.177 119.600 0.004 0.000 2.409 14 M HA 0.361 4.841 4.480 0.000 0.000 0.329 14 M C -0.699 175.602 176.300 0.002 0.000 1.180 14 M CA -0.545 54.756 55.300 0.002 0.000 1.053 14 M CB 1.054 33.654 32.600 -0.000 0.000 1.586 14 M HN 0.041 nan 8.290 nan 0.000 0.461 15 D N 3.810 124.212 120.400 0.002 0.000 2.358 15 D HA 0.192 4.832 4.640 0.000 0.000 0.258 15 D C 0.026 176.328 176.300 0.003 0.000 1.223 15 D CA 0.116 54.118 54.000 0.004 0.000 0.886 15 D CB 0.221 41.024 40.800 0.004 0.000 1.120 15 D HN 0.589 nan 8.370 nan 0.000 0.482 16 I N 2.702 123.276 120.570 0.006 0.000 3.927 16 I HA 0.022 4.192 4.170 0.000 0.000 0.332 16 I C 1.934 178.061 176.117 0.016 0.000 1.485 16 I CA -0.263 61.041 61.300 0.007 0.000 1.131 16 I CB 0.322 38.324 38.000 0.004 0.000 1.092 16 I HN 0.228 nan 8.210 nan 0.000 0.410 17 T N 0.824 115.387 114.554 0.016 0.000 2.607 17 T HA -0.190 4.160 4.350 0.000 0.000 0.267 17 T C 1.959 176.674 174.700 0.025 0.000 1.049 17 T CA 1.655 63.767 62.100 0.020 0.000 1.162 17 T CB -0.095 68.782 68.868 0.015 0.000 0.863 17 T HN 0.357 nan 8.240 nan 0.000 0.424 18 Q N 0.910 120.721 119.800 0.019 0.000 2.096 18 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 18 Q C 2.419 178.437 176.000 0.030 0.000 0.982 18 Q CA 1.585 57.400 55.803 0.021 0.000 0.850 18 Q CB -0.479 28.268 28.738 0.014 0.000 0.901 18 Q HN 0.619 nan 8.270 nan 0.000 0.422 19 Q N 0.758 120.573 119.800 0.025 0.000 2.079 19 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 19 Q C 1.935 177.981 176.000 0.076 0.000 0.974 19 Q CA 1.346 57.167 55.803 0.030 0.000 0.840 19 Q CB -0.094 28.643 28.738 -0.002 0.000 0.898 19 Q HN 0.495 nan 8.270 nan 0.000 0.430 20 E N 0.646 120.895 120.200 0.081 0.000 2.110 20 E HA -0.205 4.145 4.350 0.000 0.000 0.193 20 E C 1.837 178.509 176.600 0.120 0.000 0.988 20 E CA 1.028 57.506 56.400 0.129 0.000 0.804 20 E CB -0.102 29.654 29.700 0.093 0.000 0.745 20 E HN 0.278 nan 8.360 nan 0.000 0.458 21 K N 0.969 121.415 120.400 0.076 0.000 2.001 21 K HA -0.143 4.177 4.320 0.000 0.000 0.208 21 K C 2.049 178.698 176.600 0.081 0.000 1.048 21 K CA 1.865 58.187 56.287 0.058 0.000 0.932 21 K CB -0.176 32.346 32.500 0.037 0.000 0.715 21 K HN -0.010 nan 8.250 nan 0.000 0.437 22 T N 1.634 116.245 114.554 0.094 0.000 2.570 22 T HA -0.237 4.113 4.350 0.000 0.000 0.266 22 T C 1.517 176.346 174.700 0.214 0.000 1.071 22 T CA 1.784 63.957 62.100 0.121 0.000 1.172 22 T CB -0.706 68.214 68.868 0.088 0.000 0.864 22 T HN 0.315 nan 8.240 nan 0.000 0.421 23 F N 2.806 122.779 119.950 0.040 0.000 2.087 23 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 23 F C 2.553 178.450 175.800 0.162 0.000 1.100 23 F CA 0.937 58.979 58.000 0.070 0.000 1.226 23 F CB -1.287 37.717 39.000 0.007 0.000 0.983 23 F HN 0.194 nan 8.300 nan 0.000 0.479 24 A N 0.246 123.064 122.820 -0.004 0.000 1.892 24 A HA -0.136 4.184 4.320 0.000 0.000 0.218 24 A C 2.602 180.159 177.584 -0.046 0.000 1.188 24 A CA 2.161 54.119 52.037 -0.133 0.000 0.631 24 A CB -1.784 17.181 19.000 -0.058 0.000 0.822 24 A HN 0.541 nan 8.150 nan 0.000 0.447 25 G N -1.305 107.521 108.800 0.043 0.000 2.433 25 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 25 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 25 G C 1.451 176.395 174.900 0.073 0.000 1.186 25 G CA 1.141 46.264 45.100 0.040 0.000 0.779 25 G HN 0.515 nan 8.290 nan 0.000 0.543 26 F N 1.409 121.369 119.950 0.017 0.000 2.032 26 F HA -0.238 4.289 4.527 -0.000 0.000 0.297 26 F C 2.733 178.544 175.800 0.018 0.000 1.125 26 F CA 2.201 60.235 58.000 0.057 0.000 1.202 26 F CB -0.758 38.341 39.000 0.164 0.000 0.958 26 F HN 0.029 nan 8.300 nan 0.000 0.491 27 V N 1.014 120.996 119.914 0.114 0.000 2.218 27 V HA -0.455 3.665 4.120 0.000 0.000 0.251 27 V C 2.558 178.569 176.094 -0.139 0.000 1.057 27 V CA 2.851 65.095 62.300 -0.093 0.000 1.022 27 V CB -0.789 30.877 31.823 -0.262 0.000 0.645 27 V HN 0.385 nan 8.190 nan 0.000 0.451 28 R N -0.984 119.459 120.500 -0.095 0.000 2.103 28 R HA -0.223 4.117 4.340 0.000 0.000 0.242 28 R C 2.320 178.594 176.300 -0.043 0.000 1.142 28 R CA 2.181 58.246 56.100 -0.057 0.000 0.960 28 R CB -0.476 29.796 30.300 -0.048 0.000 0.858 28 R HN 0.496 nan 8.270 nan 0.000 0.439 29 M N 0.382 119.927 119.600 -0.091 0.000 2.080 29 M HA -0.213 4.267 4.480 0.000 0.000 0.260 29 M C 2.031 178.325 176.300 -0.010 0.000 1.068 29 M CA 1.669 56.928 55.300 -0.068 0.000 1.109 29 M CB -0.029 32.507 32.600 -0.108 0.000 1.342 29 M HN 0.029 nan 8.290 nan 0.000 0.405 30 V N -0.154 119.652 119.914 -0.180 0.000 2.231 30 V HA -0.352 3.768 4.120 0.000 0.000 0.248 30 V C 2.273 178.351 176.094 -0.028 0.000 1.054 30 V CA 2.527 64.736 62.300 -0.151 0.000 1.015 30 V CB -1.274 30.341 31.823 -0.348 0.000 0.638 30 V HN 0.567 nan 8.190 nan 0.000 0.444 31 T N -1.555 112.984 114.554 -0.024 0.000 2.620 31 T HA -0.331 4.019 4.350 0.000 0.000 0.267 31 T C 1.311 176.048 174.700 0.062 0.000 1.044 31 T CA 2.541 64.648 62.100 0.011 0.000 1.161 31 T CB -0.406 68.469 68.868 0.013 0.000 0.862 31 T HN 0.690 nan 8.240 nan 0.000 0.438 32 W N 1.633 122.889 121.300 -0.074 0.000 2.304 32 W HA -0.173 4.487 4.660 0.000 0.000 0.328 32 W C 2.530 179.017 176.519 -0.054 0.000 1.242 32 W CA 2.085 59.395 57.345 -0.057 0.000 1.243 32 W CB -1.071 28.355 29.460 -0.057 0.000 1.170 32 W HN 0.311 nan 8.180 nan 0.000 0.460 33 A N 1.050 124.008 122.820 0.229 0.000 1.870 33 A HA -0.321 3.999 4.320 0.000 0.000 0.219 33 A C 2.181 179.687 177.584 -0.131 0.000 1.286 33 A CA 3.742 55.797 52.037 0.030 0.000 0.682 33 A CB -1.916 17.154 19.000 0.117 0.000 0.844 33 A HN 0.849 nan 8.150 nan 0.000 0.460 34 A N -1.272 121.506 122.820 -0.069 0.000 1.883 34 A HA -0.242 4.079 4.320 0.000 0.000 0.222 34 A C 2.260 179.775 177.584 -0.114 0.000 1.339 34 A CA 3.254 55.247 52.037 -0.073 0.000 0.692 34 A CB -1.556 17.416 19.000 -0.046 0.000 0.845 34 A HN 0.907 nan 8.150 nan 0.000 0.467 35 V N -0.619 119.216 119.914 -0.132 0.000 2.324 35 V HA -0.278 3.842 4.120 0.000 0.000 0.250 35 V C 2.543 178.500 176.094 -0.228 0.000 1.060 35 V CA 2.062 64.270 62.300 -0.154 0.000 1.042 35 V CB -0.953 30.786 31.823 -0.139 0.000 0.650 35 V HN 0.409 nan 8.190 nan 0.000 0.450 36 V N -0.456 119.232 119.914 -0.376 0.000 2.332 36 V HA -0.286 3.834 4.120 0.000 0.000 0.248 36 V C 2.145 178.092 176.094 -0.245 0.000 1.055 36 V CA 2.262 64.307 62.300 -0.426 0.000 1.038 36 V CB -0.415 30.971 31.823 -0.727 0.000 0.651 36 V HN 0.446 nan 8.190 nan 0.000 0.450 37 I N -0.717 119.743 120.570 -0.184 0.000 2.113 37 I HA -0.216 3.954 4.170 0.000 0.000 0.238 37 I C 2.397 178.470 176.117 -0.074 0.000 1.070 37 I CA 1.428 62.663 61.300 -0.108 0.000 1.332 37 I CB -0.358 37.595 38.000 -0.078 0.000 1.044 37 I HN 0.130 nan 8.210 nan 0.000 0.402 38 V N 1.305 121.177 119.914 -0.070 0.000 2.250 38 V HA -0.411 3.709 4.120 0.000 0.000 0.250 38 V C 2.716 178.789 176.094 -0.035 0.000 1.060 38 V CA 2.222 64.495 62.300 -0.045 0.000 1.030 38 V CB -1.361 30.434 31.823 -0.046 0.000 0.643 38 V HN 0.571 nan 8.190 nan 0.000 0.445 39 A N 0.055 122.840 122.820 -0.057 0.000 1.881 39 A HA -0.297 4.023 4.320 0.000 0.000 0.219 39 A C 2.456 180.051 177.584 0.017 0.000 1.215 39 A CA 3.221 55.238 52.037 -0.033 0.000 0.648 39 A CB -1.191 17.762 19.000 -0.077 0.000 0.832 39 A HN 0.699 nan 8.150 nan 0.000 0.455 40 A N -0.502 122.304 122.820 -0.023 0.000 1.841 40 A HA -0.111 4.209 4.320 0.000 0.000 0.216 40 A C 2.206 179.837 177.584 0.078 0.000 1.199 40 A CA 1.682 53.725 52.037 0.010 0.000 0.621 40 A CB -0.895 18.071 19.000 -0.056 0.000 0.835 40 A HN 0.522 nan 8.150 nan 0.000 0.445 41 L N -0.827 120.413 121.223 0.028 0.000 1.997 41 L HA -0.323 4.017 4.340 0.000 0.000 0.227 41 L C 2.597 179.500 176.870 0.056 0.000 1.087 41 L CA 2.170 57.031 54.840 0.035 0.000 0.797 41 L CB -0.809 41.255 42.059 0.007 0.000 0.902 41 L HN 0.443 nan 8.230 nan 0.000 0.441 42 I N -1.112 119.482 120.570 0.040 0.000 2.087 42 I HA -0.406 3.764 4.170 0.000 0.000 0.240 42 I C 2.394 178.539 176.117 0.048 0.000 1.054 42 I CA 1.891 63.208 61.300 0.028 0.000 1.311 42 I CB -0.485 37.524 38.000 0.015 0.000 1.024 42 I HN 0.141 nan 8.210 nan 0.000 0.402 43 F N 1.170 121.100 119.950 -0.034 0.000 2.024 43 F HA -0.384 4.143 4.527 0.000 0.000 0.296 43 F C 2.362 178.148 175.800 -0.023 0.000 1.137 43 F CA 2.298 60.281 58.000 -0.029 0.000 1.200 43 F CB -0.778 38.203 39.000 -0.033 0.000 0.954 43 F HN 0.009 nan 8.300 nan 0.000 0.497 44 L N 0.882 122.315 121.223 0.350 0.000 1.997 44 L HA -0.309 4.031 4.340 0.000 0.000 0.227 44 L C 2.521 179.386 176.870 -0.009 0.000 1.087 44 L CA 2.840 57.800 54.840 0.199 0.000 0.797 44 L CB -1.498 40.652 42.059 0.152 0.000 0.902 44 L HN 0.360 nan 8.230 nan 0.000 0.441 45 A N -0.331 122.482 122.820 -0.011 0.000 1.873 45 A HA -0.316 4.004 4.320 0.000 0.000 0.219 45 A C 2.228 179.751 177.584 -0.102 0.000 1.269 45 A CA 2.811 54.821 52.037 -0.044 0.000 0.671 45 A CB -1.405 17.574 19.000 -0.036 0.000 0.842 45 A HN 0.602 nan 8.150 nan 0.000 0.460 46 L N -1.318 119.806 121.223 -0.165 0.000 2.013 46 L HA -0.264 4.076 4.340 0.000 0.000 0.212 46 L C 3.096 179.808 176.870 -0.262 0.000 1.073 46 L CA 1.519 56.228 54.840 -0.218 0.000 0.753 46 L CB -0.851 41.042 42.059 -0.276 0.000 0.890 46 L HN 0.531 nan 8.230 nan 0.000 0.432 47 A N -0.533 122.054 122.820 -0.388 0.000 1.930 47 A HA -0.192 4.128 4.320 0.000 0.000 0.217 47 A C 1.918 179.431 177.584 -0.119 0.000 1.175 47 A CA 2.274 54.130 52.037 -0.302 0.000 0.627 47 A CB -0.366 18.441 19.000 -0.320 0.000 0.815 47 A HN 0.518 nan 8.150 nan 0.000 0.443 48 N N -2.704 115.950 118.700 -0.077 0.000 2.067 48 N HA 0.358 5.098 4.740 0.000 0.000 0.227 48 N C 0.442 175.937 175.510 -0.025 0.000 1.348 48 N CA 0.515 53.546 53.050 -0.031 0.000 0.879 48 N CB 0.450 38.940 38.487 0.005 0.000 1.109 48 N HN 0.413 nan 8.380 nan 0.000 0.501 49 A N 0.000 122.800 122.820 -0.033 0.000 2.254 49 A HA 0.000 4.320 4.320 0.000 0.000 0.244 49 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 49 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 49 A HN 0.000 nan 8.150 nan 0.000 0.486