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 2v9b_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSccPNTTGR DIYNTcRLGG GSRERcASLS GcKIISASTc PSDYPK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.548 176.600 -0.086 0.000 0.988 1 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 1 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 2 S N 1.882 117.498 115.700 -0.140 0.000 2.537 2 S HA 0.717 5.186 4.470 -0.001 0.000 0.275 2 S C -0.283 174.174 174.600 -0.239 0.000 1.272 2 S CA -0.524 57.487 58.200 -0.315 0.000 1.050 2 S CB 0.576 63.312 63.200 -0.773 0.000 0.961 2 S HN 0.555 nan 8.310 nan 0.000 0.496 3 c N 2.798 121.271 118.600 -0.211 0.000 2.535 3 c HA 0.684 5.254 4.570 -0.001 0.000 0.319 3 c C -0.061 174.020 174.090 -0.014 0.000 1.171 3 c CA -0.798 55.478 56.329 -0.088 0.000 1.394 3 c CB 0.194 42.682 42.510 -0.036 0.000 1.990 3 c HN 1.034 nan 8.230 nan 0.000 0.466 4 c N 4.076 122.707 118.600 0.052 0.000 2.561 4 c HA 0.532 5.102 4.570 -0.001 0.000 0.319 4 c C -1.008 173.153 174.090 0.119 0.000 1.198 4 c CA -0.921 55.465 56.329 0.096 0.000 1.665 4 c CB 2.193 44.709 42.510 0.010 0.000 2.258 4 c HN 0.707 nan 8.230 nan 0.000 0.493 5 P HA -0.068 nan 4.420 nan 0.000 0.221 5 P C -0.229 177.014 177.300 -0.096 0.000 1.150 5 P CA 1.506 64.519 63.100 -0.144 0.000 0.800 5 P CB 0.091 31.703 31.700 -0.147 0.000 0.787 6 N N -3.183 115.499 118.700 -0.031 0.000 3.179 6 N HA 0.059 4.798 4.740 -0.001 0.000 0.250 6 N C 0.635 176.145 175.510 0.001 0.000 1.507 6 N CA -0.278 52.758 53.050 -0.023 0.000 0.883 6 N CB -0.522 37.947 38.487 -0.030 0.000 1.435 6 N HN -0.274 nan 8.380 nan 0.000 0.532 7 T N -3.917 110.638 114.554 0.002 0.000 2.821 7 T HA -0.121 4.229 4.350 -0.001 0.000 0.267 7 T C 1.380 176.093 174.700 0.023 0.000 1.046 7 T CA 2.104 64.212 62.100 0.013 0.000 1.139 7 T CB -1.077 67.796 68.868 0.009 0.000 0.871 7 T HN 0.542 nan 8.240 nan 0.000 0.454 8 T N 1.399 115.964 114.554 0.019 0.000 2.746 8 T HA 0.079 4.429 4.350 -0.001 0.000 0.267 8 T C 2.280 177.005 174.700 0.042 0.000 1.039 8 T CA 1.268 63.383 62.100 0.026 0.000 1.142 8 T CB -1.103 67.776 68.868 0.019 0.000 0.866 8 T HN 0.621 nan 8.240 nan 0.000 0.444 9 G N 1.725 110.551 108.800 0.043 0.000 2.440 9 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.218 9 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.218 9 G C 1.652 176.607 174.900 0.092 0.000 1.154 9 G CA 1.110 46.249 45.100 0.065 0.000 0.767 9 G HN 0.351 nan 8.290 nan 0.000 0.552 10 R N 1.165 121.707 120.500 0.070 0.000 2.083 10 R HA -0.079 4.261 4.340 -0.001 0.000 0.237 10 R C 2.024 178.397 176.300 0.122 0.000 1.137 10 R CA 2.003 58.156 56.100 0.089 0.000 0.951 10 R CB -0.824 29.506 30.300 0.051 0.000 0.851 10 R HN 0.270 nan 8.270 nan 0.000 0.434 11 D N -0.051 120.397 120.400 0.080 0.000 2.117 11 D HA -0.114 4.526 4.640 -0.001 0.000 0.197 11 D C 1.992 178.335 176.300 0.072 0.000 0.987 11 D CA 1.618 55.658 54.000 0.067 0.000 0.829 11 D CB -0.167 40.659 40.800 0.042 0.000 0.961 11 D HN 0.338 nan 8.370 nan 0.000 0.460 12 I N -0.004 120.614 120.570 0.080 0.000 2.179 12 I HA -0.299 3.871 4.170 -0.001 0.000 0.242 12 I C 2.381 178.548 176.117 0.084 0.000 1.088 12 I CA 0.978 62.320 61.300 0.070 0.000 1.357 12 I CB -0.369 37.673 38.000 0.071 0.000 1.051 12 I HN -0.019 nan 8.210 nan 0.000 0.409 13 Y N 1.905 122.214 120.300 0.014 0.000 2.097 13 Y HA -0.343 4.206 4.550 -0.001 0.000 0.282 13 Y C 2.520 178.426 175.900 0.010 0.000 1.152 13 Y CA 2.135 60.243 58.100 0.013 0.000 1.136 13 Y CB -0.487 37.984 38.460 0.017 0.000 0.975 13 Y HN 0.176 nan 8.280 nan 0.000 0.498 14 N N -0.962 117.816 118.700 0.130 0.000 2.166 14 N HA -0.178 4.561 4.740 -0.001 0.000 0.186 14 N C 1.516 176.999 175.510 -0.046 0.000 1.019 14 N CA 1.948 55.022 53.050 0.041 0.000 0.856 14 N CB -0.112 38.433 38.487 0.097 0.000 0.993 14 N HN 0.422 nan 8.380 nan 0.000 0.426 15 T N 0.097 114.636 114.554 -0.026 0.000 2.777 15 T HA -0.117 4.233 4.350 -0.001 0.000 0.266 15 T C 2.103 176.762 174.700 -0.069 0.000 1.040 15 T CA 0.906 62.986 62.100 -0.034 0.000 1.141 15 T CB -0.597 68.265 68.868 -0.010 0.000 0.868 15 T HN 0.428 nan 8.240 nan 0.000 0.444 16 c N 2.157 120.696 118.600 -0.102 0.000 2.413 16 c HA -0.058 4.511 4.570 -0.001 0.000 0.276 16 c C 2.843 176.827 174.090 -0.178 0.000 1.248 16 c CA 0.673 56.923 56.329 -0.132 0.000 1.742 16 c CB -0.983 41.434 42.510 -0.154 0.000 2.017 16 c HN 0.375 nan 8.230 nan 0.000 0.481 17 R N 0.467 120.806 120.500 -0.269 0.000 2.075 17 R HA 0.004 4.344 4.340 -0.001 0.000 0.232 17 R C 2.180 178.408 176.300 -0.120 0.000 1.126 17 R CA 1.235 57.192 56.100 -0.239 0.000 0.963 17 R CB -1.076 29.032 30.300 -0.320 0.000 0.858 17 R HN 0.564 nan 8.270 nan 0.000 0.435 18 L N -0.239 120.931 121.223 -0.089 0.000 2.127 18 L HA -0.121 4.219 4.340 -0.001 0.000 0.211 18 L C 2.279 179.122 176.870 -0.045 0.000 1.089 18 L CA 1.519 56.328 54.840 -0.050 0.000 0.757 18 L CB -0.655 41.384 42.059 -0.032 0.000 0.899 18 L HN 0.309 nan 8.230 nan 0.000 0.434 19 G N -1.679 107.089 108.800 -0.053 0.000 2.744 19 G HA2 0.220 4.180 3.960 -0.001 0.000 0.211 19 G HA3 0.220 4.180 3.960 -0.001 0.000 0.211 19 G C 1.160 176.035 174.900 -0.043 0.000 1.143 19 G CA 0.575 45.650 45.100 -0.042 0.000 0.788 19 G HN 0.540 nan 8.290 nan 0.000 0.534 20 G N -1.600 107.167 108.800 -0.055 0.000 2.175 20 G HA2 0.054 4.014 3.960 -0.001 0.000 0.182 20 G HA3 0.054 4.014 3.960 -0.001 0.000 0.182 20 G C 0.664 175.531 174.900 -0.056 0.000 1.003 20 G CA 0.088 45.159 45.100 -0.048 0.000 0.666 20 G HN 0.939 nan 8.290 nan 0.000 0.506 21 G N 0.591 109.344 108.800 -0.079 0.000 2.569 21 G HA2 0.592 4.551 3.960 -0.001 0.000 0.249 21 G HA3 0.592 4.551 3.960 -0.001 0.000 0.249 21 G C 0.734 175.584 174.900 -0.084 0.000 1.216 21 G CA 0.930 45.982 45.100 -0.079 0.000 0.845 21 G HN 1.581 nan 8.290 nan 0.000 0.568 22 S N 0.878 116.546 115.700 -0.054 0.000 2.593 22 S HA 0.177 4.646 4.470 -0.001 0.000 0.269 22 S C 1.442 176.024 174.600 -0.030 0.000 1.334 22 S CA -0.464 57.716 58.200 -0.033 0.000 1.015 22 S CB 1.566 64.760 63.200 -0.011 0.000 0.912 22 S HN 0.660 nan 8.310 nan 0.000 0.541 23 R N 0.774 121.283 120.500 0.014 0.000 2.073 23 R HA -0.070 4.269 4.340 -0.001 0.000 0.234 23 R C 2.194 178.575 176.300 0.135 0.000 1.134 23 R CA 1.636 57.795 56.100 0.099 0.000 0.952 23 R CB -0.310 30.072 30.300 0.138 0.000 0.850 23 R HN 0.709 nan 8.270 nan 0.000 0.433 24 E N 0.321 120.565 120.200 0.074 0.000 2.106 24 E HA -0.179 4.170 4.350 -0.001 0.000 0.192 24 E C 1.996 178.631 176.600 0.058 0.000 0.984 24 E CA 0.880 57.319 56.400 0.064 0.000 0.806 24 E CB -0.077 29.643 29.700 0.034 0.000 0.750 24 E HN 0.130 nan 8.360 nan 0.000 0.458 25 R N 0.668 121.188 120.500 0.033 0.000 2.073 25 R HA -0.075 4.265 4.340 -0.001 0.000 0.234 25 R C 2.419 178.737 176.300 0.030 0.000 1.134 25 R CA 1.639 57.752 56.100 0.021 0.000 0.952 25 R CB -0.736 29.564 30.300 -0.001 0.000 0.850 25 R HN 0.126 nan 8.270 nan 0.000 0.433 26 c N -0.053 118.552 118.600 0.008 0.000 2.425 26 c HA 0.016 4.585 4.570 -0.001 0.000 0.277 26 c C 2.782 176.998 174.090 0.210 0.000 1.280 26 c CA 0.691 57.012 56.329 -0.014 0.000 1.744 26 c CB -1.178 41.120 42.510 -0.354 0.000 1.989 26 c HN 0.697 nan 8.230 nan 0.000 0.491 27 A N 0.387 123.393 122.820 0.310 0.000 1.877 27 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 27 A C 2.278 179.940 177.584 0.131 0.000 1.186 27 A CA 2.334 54.522 52.037 0.253 0.000 0.620 27 A CB -0.839 18.246 19.000 0.142 0.000 0.822 27 A HN 0.547 nan 8.150 nan 0.000 0.443 28 S N -0.091 115.663 115.700 0.089 0.000 2.368 28 S HA -0.085 4.384 4.470 -0.001 0.000 0.225 28 S C 1.711 176.346 174.600 0.059 0.000 1.030 28 S CA 1.440 59.675 58.200 0.058 0.000 0.999 28 S CB -0.442 62.781 63.200 0.039 0.000 0.844 28 S HN 0.511 nan 8.310 nan 0.000 0.459 29 L N 1.478 122.738 121.223 0.062 0.000 2.362 29 L HA -0.026 4.314 4.340 -0.001 0.000 0.219 29 L C 2.167 179.076 176.870 0.065 0.000 1.134 29 L CA 1.127 55.997 54.840 0.050 0.000 0.807 29 L CB -0.439 41.639 42.059 0.031 0.000 0.927 29 L HN 0.417 nan 8.230 nan 0.000 0.447 30 S N -2.299 113.460 115.700 0.099 0.000 2.520 30 S HA 0.262 4.731 4.470 -0.001 0.000 0.219 30 S C 1.488 176.145 174.600 0.095 0.000 1.028 30 S CA 0.356 58.622 58.200 0.111 0.000 0.921 30 S CB 1.083 64.395 63.200 0.187 0.000 0.844 30 S HN 0.397 nan 8.310 nan 0.000 0.495 31 G N 0.739 109.592 108.800 0.089 0.000 2.179 31 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.260 31 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.260 31 G C 0.265 175.232 174.900 0.112 0.000 0.977 31 G CA -0.036 45.120 45.100 0.093 0.000 0.641 31 G HN 0.673 nan 8.290 nan 0.000 0.533 32 c N 0.279 118.925 118.600 0.077 0.000 2.500 32 c HA 0.708 5.277 4.570 -0.001 0.000 0.367 32 c C 0.836 174.885 174.090 -0.069 0.000 1.283 32 c CA -0.409 55.921 56.329 0.003 0.000 2.456 32 c CB 1.391 43.821 42.510 -0.134 0.000 2.457 32 c HN 0.512 nan 8.230 nan 0.000 0.632 33 K N 1.156 121.453 120.400 -0.172 0.000 2.259 33 K HA 0.569 4.888 4.320 -0.001 0.000 0.252 33 K C -1.176 175.309 176.600 -0.191 0.000 0.936 33 K CA -0.491 55.659 56.287 -0.229 0.000 0.810 33 K CB 0.857 33.089 32.500 -0.447 0.000 1.143 33 K HN 0.482 nan 8.250 nan 0.000 0.427 34 I N 6.521 127.013 120.570 -0.129 0.000 2.315 34 I HA 0.293 4.463 4.170 -0.001 0.000 0.291 34 I C 0.435 176.496 176.117 -0.094 0.000 1.006 34 I CA -0.539 60.705 61.300 -0.095 0.000 1.265 34 I CB 0.378 38.358 38.000 -0.034 0.000 1.387 34 I HN 0.593 nan 8.210 nan 0.000 0.475 35 I N 1.880 122.395 120.570 -0.091 0.000 3.170 35 I HA 0.566 4.736 4.170 -0.001 0.000 0.312 35 I C 0.563 176.651 176.117 -0.049 0.000 1.085 35 I CA -0.618 60.636 61.300 -0.077 0.000 0.999 35 I CB 2.167 40.113 38.000 -0.090 0.000 1.233 35 I HN 0.235 nan 8.210 nan 0.000 0.467 36 S N 1.157 116.833 115.700 -0.039 0.000 2.535 36 S HA 0.435 4.905 4.470 -0.001 0.000 0.214 36 S C 0.619 175.207 174.600 -0.021 0.000 0.980 36 S CA 0.028 58.213 58.200 -0.025 0.000 0.907 36 S CB 0.070 63.258 63.200 -0.021 0.000 0.790 36 S HN 0.765 nan 8.310 nan 0.000 0.510 37 A N 1.338 124.144 122.820 -0.023 0.000 2.295 37 A HA 0.584 4.903 4.320 -0.001 0.000 0.318 37 A C 1.081 178.655 177.584 -0.017 0.000 1.134 37 A CA -0.364 51.663 52.037 -0.017 0.000 0.827 37 A CB 0.636 19.627 19.000 -0.016 0.000 1.136 37 A HN 0.296 nan 8.150 nan 0.000 0.493 38 S N -0.308 115.386 115.700 -0.011 0.000 2.558 38 S HA 0.092 4.562 4.470 -0.001 0.000 0.217 38 S C 0.668 175.263 174.600 -0.008 0.000 0.975 38 S CA 0.686 58.881 58.200 -0.009 0.000 0.912 38 S CB -0.629 62.569 63.200 -0.004 0.000 0.776 38 S HN 1.216 nan 8.310 nan 0.000 0.526 39 T N -0.479 114.071 114.554 -0.007 0.000 2.829 39 T HA 0.639 4.989 4.350 -0.001 0.000 0.280 39 T C -0.217 174.482 174.700 -0.002 0.000 0.999 39 T CA -0.815 61.283 62.100 -0.003 0.000 0.983 39 T CB 0.974 69.842 68.868 0.000 0.000 0.968 39 T HN 0.182 nan 8.240 nan 0.000 0.446 40 c N 5.028 123.629 118.600 0.002 0.000 2.466 40 c HA 0.622 5.192 4.570 -0.001 0.000 0.379 40 c C -1.474 172.634 174.090 0.030 0.000 1.251 40 c CA -0.913 55.424 56.329 0.013 0.000 2.263 40 c CB 0.180 42.702 42.510 0.020 0.000 2.511 40 c HN 0.781 nan 8.230 nan 0.000 0.573 41 P HA 0.146 nan 4.420 nan 0.000 0.276 41 P C 0.486 177.825 177.300 0.065 0.000 1.244 41 P CA 0.002 63.139 63.100 0.062 0.000 0.801 41 P CB 0.692 32.446 31.700 0.091 0.000 1.006 42 S N 0.456 116.178 115.700 0.037 0.000 2.440 42 S HA -0.186 4.284 4.470 -0.001 0.000 0.238 42 S C 1.115 175.710 174.600 -0.009 0.000 1.010 42 S CA 1.406 59.614 58.200 0.013 0.000 0.972 42 S CB -0.972 62.230 63.200 0.004 0.000 0.774 42 S HN 0.601 nan 8.310 nan 0.000 0.501 43 D N -0.419 119.981 120.400 -0.000 0.000 2.348 43 D HA -0.047 4.593 4.640 -0.001 0.000 0.211 43 D C -0.161 175.942 176.300 -0.327 0.000 0.998 43 D CA 0.232 54.160 54.000 -0.119 0.000 0.873 43 D CB -0.483 40.258 40.800 -0.097 0.000 0.925 43 D HN 0.625 nan 8.370 nan 0.000 0.524 44 Y N 0.400 120.686 120.300 -0.023 0.000 2.470 44 Y HA 0.291 4.841 4.550 -0.000 0.000 0.352 44 Y C -1.833 174.046 175.900 -0.036 0.000 0.967 44 Y CA -1.635 56.446 58.100 -0.032 0.000 1.121 44 Y CB 1.849 40.284 38.460 -0.041 0.000 1.149 44 Y HN -0.068 nan 8.280 nan 0.000 0.641 45 P HA 0.011 nan 4.420 nan 0.000 0.245 45 P C 0.193 177.503 177.300 0.017 0.000 1.203 45 P CA 0.620 63.736 63.100 0.027 0.000 0.792 45 P CB 0.787 32.486 31.700 -0.001 0.000 0.997 46 K N 0.000 120.409 120.400 0.016 0.000 2.780 46 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 46 K CA 0.000 56.291 56.287 0.006 0.000 0.838 46 K CB 0.000 32.503 32.500 0.005 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543