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 3mi9_1_C DATA FIRST_RESID 1 DATA SEQUENCE MEPVDPRLEP WKHPGSQPKT ACTNCYCKKC CFHCQVCFIT KALGISYGR 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 0.000 176.262 176.300 -0.064 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.079 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.086 0.000 1.302 2 E N 2.599 122.765 120.200 -0.057 0.000 2.145 2 E HA 0.460 4.811 4.350 0.000 0.000 0.270 2 E C -2.358 174.208 176.600 -0.057 0.000 0.906 2 E CA -1.783 54.584 56.400 -0.055 0.000 0.761 2 E CB 1.068 30.735 29.700 -0.055 0.000 1.116 2 E HN 0.132 nan 8.360 nan 0.000 0.408 3 P HA 0.003 nan 4.420 nan 0.000 0.265 3 P C -1.072 176.178 177.300 -0.082 0.000 1.193 3 P CA -0.065 62.998 63.100 -0.061 0.000 0.765 3 P CB 0.517 32.185 31.700 -0.053 0.000 0.823 4 V N 2.362 122.215 119.914 -0.103 0.000 2.555 4 V HA 0.177 4.298 4.120 0.000 0.000 0.302 4 V C -0.039 175.950 176.094 -0.176 0.000 1.038 4 V CA -0.705 61.492 62.300 -0.173 0.000 0.887 4 V CB 1.921 33.594 31.823 -0.250 0.000 0.991 4 V HN 0.515 nan 8.190 nan 0.000 0.434 5 D N 5.551 125.834 120.400 -0.194 0.000 2.382 5 D HA 0.170 4.810 4.640 0.000 0.000 0.259 5 D C -1.533 174.678 176.300 -0.149 0.000 1.224 5 D CA -1.327 52.588 54.000 -0.143 0.000 0.894 5 D CB 1.696 42.422 40.800 -0.124 0.000 1.127 5 D HN 0.219 nan 8.370 nan 0.000 0.487 6 P HA -0.105 nan 4.420 nan 0.000 0.216 6 P C 0.941 178.251 177.300 0.017 0.000 1.150 6 P CA 1.025 64.123 63.100 -0.003 0.000 0.837 6 P CB 0.184 31.881 31.700 -0.005 0.000 0.786 7 R N -0.922 119.565 120.500 -0.022 0.000 2.241 7 R HA -0.008 4.332 4.340 0.000 0.000 0.224 7 R C 0.699 176.972 176.300 -0.046 0.000 1.101 7 R CA 0.257 56.339 56.100 -0.030 0.000 0.995 7 R CB -0.877 29.402 30.300 -0.036 0.000 0.870 7 R HN 0.273 nan 8.270 nan 0.000 0.463 8 L N 2.325 123.527 121.223 -0.036 0.000 2.453 8 L HA -0.005 4.335 4.340 0.000 0.000 0.272 8 L C 0.675 177.481 176.870 -0.108 0.000 1.182 8 L CA -0.108 54.694 54.840 -0.064 0.000 0.858 8 L CB 0.387 42.409 42.059 -0.060 0.000 1.120 8 L HN 0.063 nan 8.230 nan 0.000 0.474 9 E N 4.174 124.138 120.200 -0.394 0.000 2.398 9 E HA 0.017 4.367 4.350 0.000 0.000 0.263 9 E C -1.530 174.610 176.600 -0.767 0.000 1.046 9 E CA -1.697 54.243 56.400 -0.766 0.000 0.908 9 E CB 0.394 29.154 29.700 -1.567 0.000 0.963 9 E HN 0.359 nan 8.360 nan 0.000 0.431 10 P HA -0.210 nan 4.420 nan 0.000 0.217 10 P C 1.154 178.289 177.300 -0.276 0.000 1.158 10 P CA 1.933 64.717 63.100 -0.526 0.000 0.887 10 P CB -0.163 31.408 31.700 -0.214 0.000 0.792 11 W N -0.624 120.643 121.300 -0.054 0.000 2.525 11 W HA 0.084 4.744 4.660 0.000 0.000 0.259 11 W C 1.202 177.745 176.519 0.040 0.000 1.253 11 W CA 0.637 57.977 57.345 -0.008 0.000 1.262 11 W CB -1.196 28.260 29.460 -0.007 0.000 1.122 11 W HN -0.215 nan 8.180 nan 0.000 0.607 12 K N 0.782 120.996 120.400 -0.309 0.000 2.444 12 K HA 0.043 4.363 4.320 0.000 0.000 0.193 12 K C -0.130 176.494 176.600 0.040 0.000 1.024 12 K CA 0.229 56.448 56.287 -0.114 0.000 1.077 12 K CB -0.622 31.737 32.500 -0.235 0.000 0.833 12 K HN 0.389 nan 8.250 nan 0.000 0.517 13 H N 2.401 121.403 119.070 -0.113 0.000 2.683 13 H HA 0.082 4.638 4.556 0.000 0.000 0.339 13 H C -1.697 173.612 175.328 -0.031 0.000 1.081 13 H CA -1.454 54.551 56.048 -0.071 0.000 1.432 13 H CB 0.662 30.386 29.762 -0.064 0.000 1.462 13 H HN 0.080 nan 8.280 nan 0.000 0.557 14 P HA 0.040 nan 4.420 nan 0.000 0.272 14 P C 0.322 177.642 177.300 0.033 0.000 1.230 14 P CA -0.507 62.601 63.100 0.013 0.000 0.788 14 P CB 0.741 32.422 31.700 -0.032 0.000 0.949 15 G N 0.146 108.962 108.800 0.027 0.000 2.569 15 G HA2 0.249 4.209 3.960 0.000 0.000 0.249 15 G HA3 0.249 4.209 3.960 0.000 0.000 0.249 15 G C 1.008 175.916 174.900 0.015 0.000 1.216 15 G CA -0.048 45.069 45.100 0.028 0.000 0.845 15 G HN 0.569 nan 8.290 nan 0.000 0.568 16 S N -0.567 115.142 115.700 0.016 0.000 2.524 16 S HA 0.043 4.513 4.470 0.000 0.000 0.216 16 S C 1.027 175.626 174.600 -0.001 0.000 0.987 16 S CA 0.053 58.256 58.200 0.005 0.000 0.909 16 S CB -0.155 63.051 63.200 0.011 0.000 0.781 16 S HN 0.699 nan 8.310 nan 0.000 0.521 17 Q N 3.630 123.434 119.800 0.007 0.000 2.263 17 Q HA 0.152 4.492 4.340 0.000 0.000 0.289 17 Q C -2.118 173.881 176.000 -0.002 0.000 1.061 17 Q CA -1.510 54.300 55.803 0.011 0.000 0.927 17 Q CB 0.404 29.155 28.738 0.021 0.000 1.154 17 Q HN 0.300 nan 8.270 nan 0.000 0.378 18 P HA -0.014 nan 4.420 nan 0.000 0.268 18 P C -0.262 177.043 177.300 0.008 0.000 1.205 18 P CA -0.178 62.892 63.100 -0.049 0.000 0.771 18 P CB 0.856 32.497 31.700 -0.099 0.000 0.858 19 K N 0.442 120.839 120.400 -0.005 0.000 2.211 19 K HA -0.048 4.273 4.320 0.000 0.000 0.204 19 K C 1.251 177.897 176.600 0.076 0.000 1.047 19 K CA 1.292 57.597 56.287 0.030 0.000 0.935 19 K CB -0.574 31.937 32.500 0.019 0.000 0.728 19 K HN 0.744 nan 8.250 nan 0.000 0.452 20 T N -3.257 111.388 114.554 0.153 0.000 2.906 20 T HA 0.687 5.037 4.350 0.000 0.000 0.295 20 T C -0.200 174.627 174.700 0.212 0.000 1.075 20 T CA -0.798 61.408 62.100 0.178 0.000 1.005 20 T CB 2.242 71.230 68.868 0.200 0.000 1.136 20 T HN 0.088 nan 8.240 nan 0.000 0.498 21 A N 0.289 123.162 122.820 0.088 0.000 2.475 21 A HA 0.451 4.771 4.320 0.000 0.000 0.239 21 A C 0.493 178.050 177.584 -0.046 0.000 1.087 21 A CA -0.565 51.501 52.037 0.048 0.000 0.779 21 A CB -0.508 18.497 19.000 0.009 0.000 1.036 21 A HN 1.037 nan 8.150 nan 0.000 0.506 22 C N 1.877 121.163 119.300 -0.022 0.000 2.246 22 C HA 0.528 4.988 4.460 0.000 0.000 0.329 22 C C 1.466 176.386 174.990 -0.117 0.000 1.221 22 C CA 0.005 58.959 59.018 -0.108 0.000 1.697 22 C CB -0.906 26.863 27.740 0.048 0.000 2.312 22 C HN 1.003 nan 8.230 nan 0.000 0.509 23 T N 0.473 114.912 114.554 -0.192 0.000 2.698 23 T HA 0.051 4.401 4.350 0.000 0.000 0.295 23 T C 0.777 175.446 174.700 -0.051 0.000 1.007 23 T CA -0.032 62.008 62.100 -0.100 0.000 0.980 23 T CB 0.455 69.261 68.868 -0.103 0.000 1.036 23 T HN 0.754 nan 8.240 nan 0.000 0.526 24 N N -1.305 117.399 118.700 0.007 0.000 2.203 24 N HA 0.118 4.858 4.740 0.000 0.000 0.207 24 N C 0.403 176.024 175.510 0.183 0.000 1.130 24 N CA -0.588 52.511 53.050 0.082 0.000 0.861 24 N CB 0.188 38.728 38.487 0.089 0.000 1.005 24 N HN 0.696 nan 8.380 nan 0.000 0.507 25 C N 1.142 120.500 119.300 0.096 0.000 2.657 25 C HA 0.215 4.675 4.460 0.000 0.000 0.404 25 C C -0.573 174.512 174.990 0.159 0.000 1.291 25 C CA -0.162 58.952 59.018 0.160 0.000 2.218 25 C CB -0.747 27.032 27.740 0.066 0.000 2.687 25 C HN 0.324 nan 8.230 nan 0.000 0.634 26 Y N 4.431 124.741 120.300 0.017 0.000 2.555 26 Y HA 0.522 5.073 4.550 0.000 0.000 0.326 26 Y C 0.625 176.553 175.900 0.046 0.000 0.984 26 Y CA -0.595 57.524 58.100 0.031 0.000 1.298 26 Y CB 0.935 39.405 38.460 0.016 0.000 1.094 26 Y HN 1.064 nan 8.280 nan 0.000 0.500 27 C N 0.667 120.048 119.300 0.136 0.000 3.171 27 C HA 0.411 4.871 4.460 0.000 0.000 0.336 27 C C 1.350 176.420 174.990 0.133 0.000 1.198 27 C CA -1.538 57.553 59.018 0.121 0.000 1.319 27 C CB 1.699 29.490 27.740 0.086 0.000 1.682 27 C HN 0.911 nan 8.230 nan 0.000 0.497 28 K N 1.195 121.664 120.400 0.115 0.000 2.227 28 K HA -0.268 4.053 4.320 0.000 0.000 0.208 28 K C 1.782 178.430 176.600 0.079 0.000 1.045 28 K CA 2.399 58.739 56.287 0.089 0.000 0.931 28 K CB -0.058 32.425 32.500 -0.028 0.000 0.721 28 K HN 0.817 nan 8.250 nan 0.000 0.469 29 K N -0.769 119.675 120.400 0.072 0.000 2.099 29 K HA -0.007 4.314 4.320 0.000 0.000 0.203 29 K C 2.170 178.871 176.600 0.168 0.000 1.047 29 K CA 1.126 57.464 56.287 0.086 0.000 0.963 29 K CB 0.036 32.562 32.500 0.043 0.000 0.759 29 K HN 0.189 nan 8.250 nan 0.000 0.451 30 C N 0.510 119.882 119.300 0.119 0.000 2.456 30 C HA -0.030 4.430 4.460 0.000 0.000 0.279 30 C C 2.528 177.570 174.990 0.086 0.000 1.427 30 C CA 0.022 59.087 59.018 0.078 0.000 1.778 30 C CB -0.852 26.886 27.740 -0.002 0.000 1.842 30 C HN 0.581 nan 8.230 nan 0.000 0.531 31 C N -0.365 119.031 119.300 0.159 0.000 2.500 31 C HA 0.116 4.576 4.460 0.000 0.000 0.273 31 C C 1.222 176.332 174.990 0.199 0.000 1.428 31 C CA 0.587 59.674 59.018 0.114 0.000 1.766 31 C CB -1.396 26.456 27.740 0.188 0.000 1.817 31 C HN 0.633 nan 8.230 nan 0.000 0.543 32 F N -1.380 118.642 119.950 0.120 0.000 2.805 32 F HA 0.233 4.760 4.527 0.000 0.000 0.317 32 F C 1.740 177.601 175.800 0.102 0.000 1.146 32 F CA -0.426 57.654 58.000 0.133 0.000 1.265 32 F CB -1.027 38.020 39.000 0.080 0.000 0.992 32 F HN 0.357 nan 8.300 nan 0.000 0.511 33 H N 0.149 119.310 119.070 0.152 0.000 2.353 33 H HA -0.094 4.463 4.556 0.001 0.000 0.300 33 H C 0.497 175.864 175.328 0.064 0.000 1.090 33 H CA 1.818 57.916 56.048 0.085 0.000 1.327 33 H CB 0.488 30.276 29.762 0.043 0.000 1.383 33 H HN 0.399 nan 8.280 nan 0.000 0.508 34 C N -1.631 117.669 119.300 -0.001 0.000 3.284 34 C HA 0.233 4.693 4.460 0.000 0.000 0.348 34 C C 1.518 176.521 174.990 0.022 0.000 1.448 34 C CA -0.551 58.423 59.018 -0.073 0.000 1.223 34 C CB 1.622 29.288 27.740 -0.123 0.000 1.588 34 C HN 0.398 nan 8.230 nan 0.000 0.451 35 Q N 1.005 120.811 119.800 0.010 0.000 2.152 35 Q HA -0.104 4.237 4.340 0.000 0.000 0.206 35 Q C 1.716 177.774 176.000 0.097 0.000 0.985 35 Q CA 2.907 58.745 55.803 0.057 0.000 0.863 35 Q CB -0.474 28.284 28.738 0.033 0.000 0.904 35 Q HN 0.748 nan 8.270 nan 0.000 0.422 36 V N -0.803 119.152 119.914 0.068 0.000 2.307 36 V HA -0.307 3.813 4.120 0.000 0.000 0.245 36 V C 2.454 178.566 176.094 0.031 0.000 1.045 36 V CA 1.729 64.067 62.300 0.063 0.000 1.024 36 V CB -0.893 30.974 31.823 0.074 0.000 0.651 36 V HN 0.502 nan 8.190 nan 0.000 0.449 37 C N -0.278 119.050 119.300 0.047 0.000 2.425 37 C HA -0.141 4.319 4.460 0.000 0.000 0.277 37 C C 2.595 177.540 174.990 -0.074 0.000 1.280 37 C CA 1.095 60.108 59.018 -0.008 0.000 1.744 37 C CB -1.179 26.603 27.740 0.070 0.000 1.989 37 C HN 0.662 nan 8.230 nan 0.000 0.491 38 F N 1.644 121.482 119.950 -0.186 0.000 2.102 38 F HA -0.075 4.453 4.527 0.001 0.000 0.298 38 F C 2.146 177.806 175.800 -0.233 0.000 1.105 38 F CA 1.600 59.402 58.000 -0.329 0.000 1.239 38 F CB -0.427 38.334 39.000 -0.399 0.000 0.991 38 F HN 0.039 nan 8.300 nan 0.000 0.474 39 I N 0.791 121.227 120.570 -0.224 0.000 2.286 39 I HA -0.236 3.934 4.170 0.000 0.000 0.248 39 I C 2.542 178.514 176.117 -0.242 0.000 1.115 39 I CA 2.044 63.191 61.300 -0.255 0.000 1.392 39 I CB -1.901 36.084 38.000 -0.025 0.000 1.065 39 I HN 0.393 nan 8.210 nan 0.000 0.418 40 T N -1.950 112.499 114.554 -0.174 0.000 2.901 40 T HA -0.020 4.330 4.350 0.000 0.000 0.252 40 T C 1.937 176.546 174.700 -0.152 0.000 1.035 40 T CA 0.455 62.471 62.100 -0.140 0.000 1.142 40 T CB -0.023 68.785 68.868 -0.101 0.000 0.869 40 T HN 0.184 nan 8.240 nan 0.000 0.442 41 K N 1.492 121.751 120.400 -0.234 0.000 1.991 41 K HA 0.364 4.684 4.320 0.000 0.000 0.208 41 K C 2.850 179.338 176.600 -0.188 0.000 1.038 41 K CA 0.993 57.100 56.287 -0.300 0.000 0.943 41 K CB -0.499 31.629 32.500 -0.620 0.000 0.736 41 K HN 0.328 nan 8.250 nan 0.000 0.440 42 A N 1.112 123.748 122.820 -0.306 0.000 1.972 42 A HA -0.071 4.249 4.320 0.000 0.000 0.219 42 A C 1.920 179.301 177.584 -0.339 0.000 1.169 42 A CA 1.302 53.158 52.037 -0.301 0.000 0.635 42 A CB -0.393 18.329 19.000 -0.463 0.000 0.810 42 A HN 0.185 nan 8.150 nan 0.000 0.446 43 L N -1.930 119.023 121.223 -0.450 0.000 2.590 43 L HA 0.223 4.563 4.340 0.000 0.000 0.227 43 L C 1.581 178.345 176.870 -0.177 0.000 1.099 43 L CA 0.528 55.171 54.840 -0.328 0.000 0.872 43 L CB -0.192 41.616 42.059 -0.419 0.000 1.088 43 L HN 0.553 nan 8.230 nan 0.000 0.479 44 G N 1.910 110.624 108.800 -0.144 0.000 2.225 44 G HA2 -0.298 3.662 3.960 0.000 0.000 0.267 44 G HA3 -0.298 3.662 3.960 0.000 0.000 0.267 44 G C 0.167 175.023 174.900 -0.075 0.000 1.024 44 G CA 0.156 45.212 45.100 -0.073 0.000 0.784 44 G HN 0.322 nan 8.290 nan 0.000 0.507 45 I N 1.148 121.661 120.570 -0.095 0.000 2.396 45 I HA 0.552 4.722 4.170 0.000 0.000 0.292 45 I C 0.677 176.750 176.117 -0.073 0.000 0.999 45 I CA 0.215 61.475 61.300 -0.067 0.000 1.310 45 I CB 1.697 39.664 38.000 -0.056 0.000 1.404 45 I HN 0.412 nan 8.210 nan 0.000 0.496 46 S N 4.227 119.885 115.700 -0.071 0.000 2.535 46 S HA 0.298 4.768 4.470 0.000 0.000 0.272 46 S C -0.007 174.536 174.600 -0.095 0.000 1.149 46 S CA -0.834 57.270 58.200 -0.160 0.000 0.888 46 S CB 1.016 64.091 63.200 -0.209 0.000 1.110 46 S HN 0.627 nan 8.310 nan 0.000 0.463 47 Y N 1.679 121.977 120.300 -0.004 0.000 2.475 47 Y HA 0.496 5.046 4.550 0.000 0.000 0.289 47 Y C 1.077 176.977 175.900 0.000 0.000 1.121 47 Y CA -0.131 57.968 58.100 -0.001 0.000 1.257 47 Y CB -0.947 37.514 38.460 0.000 0.000 1.026 47 Y HN 0.843 nan 8.280 nan 0.000 0.555 48 G N 1.099 109.835 108.800 -0.106 0.000 2.563 48 G HA2 0.396 4.357 3.960 0.000 0.000 0.283 48 G HA3 0.396 4.357 3.960 0.000 0.000 0.283 48 G C -0.686 174.203 174.900 -0.018 0.000 1.309 48 G CA -0.877 44.218 45.100 -0.008 0.000 1.022 48 G HN 0.330 nan 8.290 nan 0.000 0.501 49 R N 0.000 120.498 120.500 -0.003 0.000 2.786 49 R HA 0.000 4.340 4.340 0.000 0.000 0.208 49 R CA 0.000 56.097 56.100 -0.006 0.000 0.921 49 R CB 0.000 30.305 30.300 0.007 0.000 0.687 49 R HN 0.000 nan 8.270 nan 0.000 0.535