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 2kmr_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKVcAcPKIL KPVCGSDGRT YANScIARcN GVSIKSEGSC PTGI 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 4.320 4.320 -0.001 0.000 0.191 1 K C 0.000 176.599 176.600 -0.001 0.000 0.988 1 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 1 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 2 K N 1.235 121.634 120.400 -0.002 0.000 2.286 2 K HA 0.236 4.555 4.320 -0.002 0.000 0.256 2 K C -1.134 175.465 176.600 -0.003 0.000 0.999 2 K CA -0.401 55.885 56.287 -0.003 0.000 0.908 2 K CB 1.327 33.825 32.500 -0.003 0.000 0.981 2 K HN 0.050 8.298 8.250 -0.002 0.000 0.500 3 V N 0.470 120.382 119.914 -0.003 0.000 2.888 3 V HA 0.187 4.305 4.120 -0.003 0.000 0.309 3 V C -1.124 174.968 176.094 -0.004 0.000 1.114 3 V CA -0.364 61.934 62.300 -0.003 0.000 0.940 3 V CB 2.952 34.775 31.823 -0.001 0.000 1.021 3 V HN -0.018 8.171 8.190 -0.003 0.000 0.426 4 c N 7.058 125.655 118.600 -0.005 0.000 2.459 4 c HA 0.169 4.735 4.570 -0.008 0.000 0.358 4 c C 1.065 175.152 174.090 -0.004 0.000 1.162 4 c CA -0.428 55.898 56.329 -0.006 0.000 1.559 4 c CB -3.004 39.501 42.510 -0.009 0.000 2.132 4 c HN 0.764 8.992 8.230 -0.004 0.000 0.536 5 A N 6.539 129.356 122.820 -0.004 0.000 2.711 5 A HA 0.019 4.339 4.320 -0.001 0.000 0.242 5 A C -0.473 177.109 177.584 -0.003 0.000 1.607 5 A CA -0.339 51.697 52.037 -0.003 0.000 1.370 5 A CB -1.329 17.669 19.000 -0.002 0.000 0.934 5 A HN 0.532 8.679 8.150 -0.005 0.000 0.628 6 c N 0.749 119.347 118.600 -0.003 0.000 2.727 6 c HA -0.058 4.510 4.570 -0.004 0.000 0.401 6 c C -0.893 173.197 174.090 0.000 0.000 1.294 6 c CA -1.204 55.123 56.329 -0.002 0.000 2.134 6 c CB -1.586 40.923 42.510 -0.003 0.000 2.724 6 c HN -0.384 7.748 8.230 -0.003 0.096 0.677 7 P HA 0.125 4.546 4.420 0.002 0.000 0.272 7 P C -0.968 176.335 177.300 0.005 0.000 1.223 7 P CA -0.324 62.777 63.100 0.003 0.000 0.784 7 P CB 0.934 32.636 31.700 0.002 0.000 0.923 8 K N -0.798 119.605 120.400 0.005 0.000 2.155 8 K HA -0.146 4.178 4.320 0.008 0.000 0.203 8 K C 0.481 177.086 176.600 0.008 0.000 1.052 8 K CA 0.668 56.959 56.287 0.007 0.000 0.948 8 K CB -0.245 32.258 32.500 0.005 0.000 0.728 8 K HN -0.032 8.220 8.250 0.004 0.000 0.448 9 I N 2.028 122.603 120.570 0.007 0.000 2.741 9 I HA -0.139 4.035 4.170 0.008 0.000 0.288 9 I C -0.065 176.058 176.117 0.011 0.000 1.192 9 I CA -0.850 60.455 61.300 0.008 0.000 1.426 9 I CB -0.632 37.371 38.000 0.007 0.000 1.367 9 I HN -0.551 7.662 8.210 0.006 0.000 0.563 10 L N 2.783 124.013 121.223 0.012 0.000 2.513 10 L HA 0.041 4.604 4.340 0.019 -0.211 0.272 10 L C -0.303 176.577 176.870 0.017 0.000 1.187 10 L CA 0.389 55.238 54.840 0.016 0.000 0.895 10 L CB 0.485 42.552 42.059 0.014 0.000 1.147 10 L HN -0.049 8.187 8.230 0.010 0.000 0.483 11 K N 3.839 124.253 120.400 0.024 0.000 2.920 11 K HA 0.415 4.748 4.320 0.022 0.000 0.175 11 K C -2.277 174.347 176.600 0.040 0.000 1.099 11 K CA -3.435 52.868 56.287 0.026 0.000 0.939 11 K CB 0.384 32.897 32.500 0.022 0.000 1.148 11 K HN 0.229 8.756 8.250 0.028 -0.260 0.613 12 P HA 0.218 4.913 4.420 0.061 -0.239 0.256 12 P C -0.405 176.924 177.300 0.048 0.000 1.688 12 P CA -0.756 62.371 63.100 0.044 0.000 1.162 12 P CB -0.626 31.088 31.700 0.024 0.000 1.870 13 V N 1.245 121.204 119.914 0.075 0.000 3.133 13 V HA 0.121 4.273 4.120 0.053 0.000 0.305 13 V C 0.541 176.690 176.094 0.091 0.000 1.084 13 V CA -1.522 60.825 62.300 0.079 0.000 1.089 13 V CB 1.296 33.171 31.823 0.087 0.000 1.073 13 V HN -0.339 7.879 8.190 0.094 0.029 0.477 14 C N 1.639 120.983 119.300 0.072 0.000 2.562 14 C HA 0.017 4.502 4.460 0.042 0.000 0.266 14 C C 0.666 175.721 174.990 0.109 0.000 1.382 14 C CA -0.158 58.898 59.018 0.063 0.000 1.742 14 C CB -2.407 25.357 27.740 0.039 0.000 1.812 14 C HN 0.574 8.839 8.230 0.058 0.000 0.559 15 G N 0.241 109.144 108.800 0.171 0.000 2.641 15 G HA2 -0.282 3.784 3.960 0.177 0.000 0.254 15 G HA3 -0.282 4.018 3.960 0.394 -0.103 0.254 15 G C -0.907 174.063 174.900 0.115 0.000 1.315 15 G CA 0.721 45.954 45.100 0.222 0.000 0.907 15 G HN -0.413 7.895 8.290 0.152 0.073 0.572 16 S N 0.784 116.547 115.700 0.105 0.000 2.599 16 S HA 0.073 4.572 4.470 0.048 0.000 0.236 16 S C 0.498 175.138 174.600 0.067 0.000 1.077 16 S CA 0.483 58.719 58.200 0.060 0.000 0.906 16 S CB 0.359 63.576 63.200 0.028 0.000 0.804 16 S HN 0.415 8.808 8.310 0.139 0.000 0.497 17 D N 0.248 120.707 120.400 0.098 0.000 2.348 17 D HA -0.056 4.618 4.640 0.056 0.000 0.216 17 D C 0.403 176.740 176.300 0.062 0.000 0.970 17 D CA 0.558 54.607 54.000 0.082 0.000 0.889 17 D CB 0.604 41.469 40.800 0.109 0.000 0.912 17 D HN -0.029 8.423 8.370 0.136 0.000 0.524 18 G N -2.156 106.684 108.800 0.066 0.000 2.215 18 G HA2 -0.360 3.620 3.960 0.032 0.000 0.198 18 G HA3 -0.360 3.612 3.960 0.019 0.000 0.198 18 G C -0.674 174.225 174.900 -0.003 0.000 1.047 18 G CA -0.218 44.901 45.100 0.031 0.000 0.747 18 G HN 0.095 8.383 8.290 0.100 0.062 0.495 19 R N -1.793 118.700 120.500 -0.013 0.000 2.771 19 R HA 0.411 4.649 4.340 -0.170 0.000 0.274 19 R C -1.768 174.345 176.300 -0.312 0.000 0.987 19 R CA -2.340 53.647 56.100 -0.188 0.000 0.908 19 R CB 3.229 33.367 30.300 -0.269 0.000 1.213 19 R HN -0.464 7.850 8.270 0.073 0.000 0.468 20 T N 2.945 117.257 114.554 -0.402 0.000 2.799 20 T HA 0.542 5.006 4.350 -0.128 -0.191 0.286 20 T C -0.218 174.166 174.700 -0.528 0.000 0.973 20 T CA -0.232 61.689 62.100 -0.298 0.000 1.035 20 T CB 0.627 69.404 68.868 -0.152 0.000 0.932 20 T HN 0.219 8.247 8.240 -0.354 0.000 0.469 21 Y N 4.478 124.778 120.300 -0.000 0.000 2.602 21 Y HA 0.233 4.783 4.550 -0.000 0.000 0.342 21 Y C 0.122 176.022 175.900 -0.000 0.000 1.029 21 Y CA -1.428 56.672 58.100 -0.000 0.000 1.080 21 Y CB 2.028 40.488 38.460 -0.000 0.000 1.284 21 Y HN -0.142 8.199 8.280 0.102 0.000 0.485 22 A N 0.684 123.605 122.820 0.168 0.000 1.835 22 A HA -0.237 4.120 4.320 0.062 0.000 0.215 22 A C -0.263 177.367 177.584 0.075 0.000 1.199 22 A CA 2.792 54.882 52.037 0.088 0.000 0.615 22 A CB -0.015 19.025 19.000 0.068 0.000 0.838 22 A HN 0.593 8.867 8.150 0.206 0.000 0.444 23 N N -4.171 114.573 118.700 0.073 0.000 2.380 23 N HA 0.321 5.179 4.740 0.046 -0.090 0.290 23 N C 1.169 176.699 175.510 0.034 0.000 1.236 23 N CA -1.157 51.921 53.050 0.046 0.000 0.780 23 N CB 2.449 40.951 38.487 0.025 0.000 1.438 23 N HN -0.535 7.897 8.380 0.086 0.000 0.491 24 S N 2.008 117.717 115.700 0.015 0.000 2.368 24 S HA -0.266 4.190 4.470 -0.024 0.000 0.225 24 S C 1.311 175.885 174.600 -0.043 0.000 1.030 24 S CA 3.463 61.653 58.200 -0.015 0.000 0.999 24 S CB 0.009 63.205 63.200 -0.008 0.000 0.844 24 S HN 0.504 8.825 8.310 0.018 0.000 0.459 25 c N 0.870 119.454 118.600 -0.026 0.000 2.413 25 c HA -0.271 4.278 4.570 -0.035 0.000 0.276 25 c C 1.586 175.651 174.090 -0.042 0.000 1.236 25 c CA 3.176 59.487 56.329 -0.030 0.000 1.735 25 c CB -1.679 40.822 42.510 -0.015 0.000 2.031 25 c HN 0.384 8.607 8.230 -0.012 0.000 0.474 26 I N 0.890 121.441 120.570 -0.031 0.000 2.151 26 I HA -0.468 3.688 4.170 -0.024 0.000 0.243 26 I C 1.518 177.580 176.117 -0.091 0.000 1.080 26 I CA 3.466 64.748 61.300 -0.031 0.000 1.339 26 I CB -0.071 37.936 38.000 0.012 0.000 1.039 26 I HN -0.267 7.935 8.210 -0.014 0.000 0.409 27 A N -1.052 121.661 122.820 -0.178 0.000 1.883 27 A HA -0.354 3.676 4.320 -0.484 0.000 0.217 27 A C 2.197 179.639 177.584 -0.237 0.000 1.186 27 A CA 3.322 55.133 52.037 -0.378 0.000 0.624 27 A CB -1.003 17.649 19.000 -0.580 0.000 0.822 27 A HN -0.544 7.526 8.150 -0.132 0.000 0.444 28 R N -0.539 119.871 120.500 -0.150 0.000 2.083 28 R HA -0.268 4.153 4.340 -0.102 -0.142 0.237 28 R C 2.201 178.456 176.300 -0.075 0.000 1.137 28 R CA 2.293 58.335 56.100 -0.098 0.000 0.951 28 R CB -0.960 29.299 30.300 -0.068 0.000 0.851 28 R HN -0.511 7.677 8.270 -0.136 0.000 0.434 29 c N -2.899 115.663 118.600 -0.063 0.000 2.413 29 c HA -0.196 4.353 4.570 -0.034 0.000 0.276 29 c C 1.792 175.857 174.090 -0.043 0.000 1.236 29 c CA 2.239 58.542 56.329 -0.043 0.000 1.735 29 c CB -1.716 40.775 42.510 -0.031 0.000 2.031 29 c HN 0.049 8.239 8.230 -0.066 0.000 0.474 30 N N -1.240 117.425 118.700 -0.058 0.000 2.244 30 N HA -0.149 4.578 4.740 -0.022 0.000 0.183 30 N C 0.776 176.258 175.510 -0.047 0.000 1.016 30 N CA 1.422 54.445 53.050 -0.045 0.000 0.866 30 N CB 1.185 39.643 38.487 -0.048 0.000 0.980 30 N HN 0.034 8.368 8.380 -0.078 0.000 0.430 31 G N -2.517 106.240 108.800 -0.071 0.000 2.148 31 G HA2 -0.240 3.690 3.960 -0.049 0.000 0.120 31 G HA3 -0.240 3.698 3.960 -0.036 0.000 0.120 31 G C -1.216 173.641 174.900 -0.072 0.000 1.034 31 G CA -0.441 44.626 45.100 -0.056 0.000 0.710 31 G HN -0.290 7.919 8.290 -0.096 0.023 0.495 32 V N 0.237 120.075 119.914 -0.126 0.000 2.680 32 V HA 0.319 4.390 4.120 -0.082 0.000 0.309 32 V C -1.293 174.715 176.094 -0.144 0.000 1.052 32 V CA -1.769 60.446 62.300 -0.142 0.000 0.908 32 V CB 2.734 34.417 31.823 -0.233 0.000 1.001 32 V HN -0.151 7.840 8.190 -0.162 0.101 0.431 33 S N 2.667 118.312 115.700 -0.091 0.000 2.713 33 S HA 0.204 4.628 4.470 -0.076 0.000 0.283 33 S C -0.523 174.041 174.600 -0.059 0.000 1.161 33 S CA -0.980 57.179 58.200 -0.068 0.000 0.999 33 S CB 0.836 64.012 63.200 -0.039 0.000 1.039 33 S HN 0.080 8.349 8.310 -0.069 0.000 0.548 34 I N -2.213 118.334 120.570 -0.039 0.000 4.263 34 I HA 0.077 4.244 4.170 -0.004 0.000 0.335 34 I C -0.859 175.253 176.117 -0.007 0.000 1.389 34 I CA -0.315 60.975 61.300 -0.017 0.000 1.156 34 I CB 0.598 38.587 38.000 -0.019 0.000 1.510 34 I HN 0.031 8.218 8.210 -0.038 0.000 0.566 35 K N -1.450 118.944 120.400 -0.010 0.000 3.193 35 K HA -0.406 3.910 4.320 -0.008 0.000 0.294 35 K C -0.541 176.056 176.600 -0.006 0.000 1.185 35 K CA 1.611 57.895 56.287 -0.006 0.000 0.866 35 K CB -2.760 29.739 32.500 -0.001 0.000 1.227 35 K HN -0.414 7.827 8.250 -0.016 0.000 0.467 36 S N -3.098 112.596 115.700 -0.010 0.000 2.664 36 S HA 0.189 4.656 4.470 -0.006 0.000 0.245 36 S C 1.035 175.628 174.600 -0.011 0.000 1.019 36 S CA -1.019 57.176 58.200 -0.008 0.000 0.996 36 S CB -0.233 62.963 63.200 -0.006 0.000 0.878 36 S HN 0.233 8.461 8.310 -0.014 0.075 0.493 37 E N 1.744 121.936 120.200 -0.013 0.000 2.273 37 E HA -0.293 4.047 4.350 -0.017 0.000 0.198 37 E C 1.041 177.634 176.600 -0.010 0.000 1.002 37 E CA 1.831 58.223 56.400 -0.014 0.000 0.828 37 E CB -0.352 29.339 29.700 -0.014 0.000 0.747 37 E HN 0.476 8.754 8.360 -0.013 0.074 0.491 38 G N -3.425 105.370 108.800 -0.008 0.000 2.650 38 G HA2 -0.051 3.905 3.960 -0.006 0.000 0.214 38 G HA3 -0.051 3.906 3.960 -0.005 0.000 0.214 38 G C -0.121 174.775 174.900 -0.005 0.000 1.136 38 G CA -0.153 44.943 45.100 -0.006 0.000 0.789 38 G HN 0.012 8.253 8.290 -0.008 0.045 0.536 39 S N 0.679 116.375 115.700 -0.006 0.000 2.381 39 S HA 0.276 4.743 4.470 -0.005 0.000 0.193 39 S C -1.986 172.610 174.600 -0.006 0.000 1.287 39 S CA -0.097 58.100 58.200 -0.005 0.000 1.199 39 S CB 0.415 63.613 63.200 -0.003 0.000 1.214 39 S HN -0.225 7.918 8.310 -0.007 0.163 0.444 40 C N 3.124 122.419 119.300 -0.008 0.000 3.080 40 C HA 0.446 4.900 4.460 -0.009 0.000 0.307 40 C C -1.532 173.454 174.990 -0.008 0.000 1.311 40 C CA -4.182 54.831 59.018 -0.009 0.000 1.533 40 C CB 0.781 28.513 27.740 -0.013 0.000 1.970 40 C HN -0.172 8.053 8.230 -0.007 0.000 0.467 41 P HA -0.019 4.398 4.420 -0.005 0.000 0.233 41 P C -0.644 176.652 177.300 -0.007 0.000 1.167 41 P CA 0.693 63.789 63.100 -0.006 0.000 0.770 41 P CB -0.170 31.526 31.700 -0.005 0.000 0.837 42 T N 3.206 117.755 114.554 -0.009 0.000 2.765 42 T HA -0.150 4.195 4.350 -0.009 0.000 0.284 42 T C 0.226 174.921 174.700 -0.007 0.000 0.946 42 T CA 1.430 63.525 62.100 -0.009 0.000 1.185 42 T CB -0.216 68.645 68.868 -0.012 0.000 0.887 42 T HN -0.346 7.845 8.240 -0.011 0.043 0.532 43 G N 6.754 115.550 108.800 -0.006 0.000 4.101 43 G HA2 0.104 4.061 3.960 -0.005 0.000 0.262 43 G HA3 0.104 4.062 3.960 -0.004 0.000 0.262 43 G C -0.523 174.374 174.900 -0.004 0.000 1.181 43 G CA 0.152 45.249 45.100 -0.005 0.000 0.640 43 G HN 0.150 8.436 8.290 -0.006 0.000 0.467 44 I N 0.000 120.567 120.570 -0.005 0.000 0.000 44 I HA 0.000 4.168 4.170 -0.004 0.000 0.000 44 I CA 0.000 61.297 61.300 -0.004 0.000 0.000 44 I CB 0.000 37.997 38.000 -0.005 0.000 0.000 44 I HN 0.000 8.207 8.210 -0.005 0.000 0.000