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 1hp2_25_A DATA FIRST_RESID 1 DATA SEQUENCE VFINAKcRGS PEcLPKcKEA IGKAAGKcMN GKcKcYP 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 V HA 0.000 3.935 4.120 -0.308 0.000 0.244 1 V C 0.000 175.663 176.094 -0.718 0.000 1.182 1 V CA 0.000 61.967 62.300 -0.555 0.000 1.235 1 V CB 0.000 31.581 31.823 -0.403 0.000 1.184 2 F N 4.929 124.851 119.950 -0.045 0.000 2.643 2 F HA 0.561 5.061 4.527 -0.045 0.000 0.314 2 F C -0.871 174.914 175.800 -0.024 0.000 1.096 2 F CA -1.857 56.119 58.000 -0.040 0.000 0.953 2 F CB 3.334 42.307 39.000 -0.045 0.000 1.345 2 F HN -0.423 7.829 8.300 -0.080 0.000 0.468 3 I N -0.204 120.494 120.570 0.214 0.000 2.646 3 I HA 0.436 4.659 4.170 0.088 0.000 0.299 3 I C -1.527 174.630 176.117 0.067 0.000 1.036 3 I CA -0.715 60.647 61.300 0.104 0.000 1.074 3 I CB 2.939 40.986 38.000 0.078 0.000 1.258 3 I HN 0.250 8.604 8.210 0.239 0.000 0.430 4 N N 4.928 123.656 118.700 0.046 0.000 3.083 4 N HA 0.068 4.817 4.740 0.015 0.000 0.260 4 N C -0.758 174.761 175.510 0.016 0.000 1.163 4 N CA -1.260 51.805 53.050 0.024 0.000 1.060 4 N CB -1.537 36.964 38.487 0.022 0.000 1.345 4 N HN 0.390 8.797 8.380 0.045 0.000 0.515 5 A N 0.354 123.182 122.820 0.014 0.000 2.460 5 A HA -0.082 4.245 4.320 0.011 0.000 0.258 5 A C -0.467 177.120 177.584 0.004 0.000 1.300 5 A CA -0.611 51.432 52.037 0.011 0.000 0.913 5 A CB 0.565 19.574 19.000 0.015 0.000 1.031 5 A HN -0.284 7.875 8.150 0.014 0.000 0.512 6 K N -2.932 117.467 120.400 -0.001 0.000 3.451 6 K HA -0.369 4.122 4.320 -0.010 -0.177 0.273 6 K C -1.221 175.375 176.600 -0.006 0.000 0.944 6 K CA 0.397 56.681 56.287 -0.006 0.000 0.734 6 K CB -2.461 30.038 32.500 -0.002 0.000 1.437 6 K HN -0.044 8.122 8.250 -0.001 0.084 0.454 7 c N -3.697 114.897 118.600 -0.009 0.000 2.657 7 c HA -0.041 4.527 4.570 -0.002 0.000 0.420 7 c C 1.268 175.352 174.090 -0.009 0.000 1.323 7 c CA -1.113 55.212 56.329 -0.007 0.000 1.894 7 c CB 1.155 43.659 42.510 -0.010 0.000 2.681 7 c HN -0.304 7.866 8.230 -0.013 0.052 0.613 8 R N 2.726 123.223 120.500 -0.006 0.000 2.225 8 R HA 0.173 4.508 4.340 -0.008 0.000 0.194 8 R C 0.220 176.516 176.300 -0.007 0.000 0.957 8 R CA 0.446 56.542 56.100 -0.006 0.000 1.042 8 R CB 1.345 31.643 30.300 -0.004 0.000 1.004 8 R HN 0.137 8.405 8.270 -0.003 0.000 0.509 9 G N -2.289 106.508 108.800 -0.005 0.000 2.612 9 G HA2 0.284 4.240 3.960 -0.006 0.000 0.298 9 G HA3 0.284 4.242 3.960 -0.003 0.000 0.298 9 G C -0.435 174.463 174.900 -0.003 0.000 1.336 9 G CA -1.628 43.469 45.100 -0.004 0.000 0.953 9 G HN -0.511 7.777 8.290 -0.003 0.000 0.482 10 S N 1.536 117.234 115.700 -0.003 0.000 2.356 10 S HA -0.147 4.410 4.470 0.000 -0.088 0.223 10 S C 0.300 174.904 174.600 0.006 0.000 1.032 10 S CA 4.115 62.316 58.200 0.001 0.000 1.005 10 S CB -2.034 61.166 63.200 -0.001 0.000 0.867 10 S HN 0.472 8.779 8.310 -0.005 0.000 0.449 11 P HA -0.092 4.332 4.420 0.006 0.000 0.225 11 P C -0.022 177.283 177.300 0.009 0.000 1.148 11 P CA 1.368 64.471 63.100 0.005 0.000 0.779 11 P CB -0.555 31.146 31.700 0.002 0.000 0.780 12 E N -2.891 117.314 120.200 0.008 0.000 2.152 12 E HA -0.078 4.278 4.350 0.009 0.000 0.192 12 E C 1.365 177.975 176.600 0.016 0.000 0.983 12 E CA 2.400 58.806 56.400 0.010 0.000 0.818 12 E CB 0.339 30.043 29.700 0.006 0.000 0.758 12 E HN -0.482 7.708 8.360 0.005 0.173 0.467 13 c N 0.114 118.726 118.600 0.020 0.000 2.432 13 c HA -0.106 4.482 4.570 0.031 0.000 0.282 13 c C 1.931 176.047 174.090 0.042 0.000 1.388 13 c CA 2.670 59.019 56.329 0.032 0.000 1.777 13 c CB -1.696 40.836 42.510 0.036 0.000 1.882 13 c HN -0.460 7.664 8.230 0.016 0.116 0.520 14 L N 1.055 122.299 121.223 0.034 0.000 1.970 14 L HA -0.320 4.047 4.340 0.045 0.000 0.212 14 L C -0.580 176.309 176.870 0.032 0.000 1.071 14 L CA 6.077 60.937 54.840 0.034 0.000 0.751 14 L CB -1.905 40.167 42.059 0.021 0.000 0.889 14 L HN 0.181 8.291 8.230 0.026 0.136 0.432 15 P HA -0.260 4.171 4.420 0.020 0.000 0.216 15 P C 1.700 179.015 177.300 0.025 0.000 1.153 15 P CA 2.613 65.726 63.100 0.021 0.000 0.848 15 P CB -0.618 31.091 31.700 0.016 0.000 0.787 16 K N -1.840 118.577 120.400 0.028 0.000 2.097 16 K HA -0.183 4.152 4.320 0.026 0.000 0.206 16 K C 2.536 179.160 176.600 0.041 0.000 1.049 16 K CA 2.495 58.801 56.287 0.031 0.000 0.933 16 K CB -0.642 31.876 32.500 0.030 0.000 0.717 16 K HN -0.578 7.687 8.250 0.026 0.000 0.442 17 c N -0.934 117.697 118.600 0.052 0.000 2.432 17 c HA -0.157 4.457 4.570 0.073 0.000 0.280 17 c C 2.558 176.680 174.090 0.054 0.000 1.353 17 c CA 2.680 59.049 56.329 0.067 0.000 1.766 17 c CB -2.000 40.565 42.510 0.091 0.000 1.924 17 c HN 0.869 8.923 8.230 0.050 0.206 0.509 18 K N 0.056 120.481 120.400 0.042 0.000 2.076 18 K HA -0.282 4.077 4.320 0.035 -0.018 0.204 18 K C 1.756 178.372 176.600 0.027 0.000 1.051 18 K CA 3.285 59.592 56.287 0.033 0.000 0.949 18 K CB -0.057 32.458 32.500 0.026 0.000 0.726 18 K HN -0.276 7.854 8.250 0.039 0.143 0.443 19 E N -1.715 118.499 120.200 0.025 0.000 2.285 19 E HA -0.160 4.201 4.350 0.017 0.000 0.194 19 E C 1.831 178.444 176.600 0.021 0.000 0.997 19 E CA 2.010 58.422 56.400 0.020 0.000 0.845 19 E CB -0.217 29.494 29.700 0.018 0.000 0.782 19 E HN -0.599 7.777 8.360 0.026 0.000 0.491 20 A N -2.886 119.950 122.820 0.027 0.000 2.081 20 A HA 0.013 4.345 4.320 0.021 0.000 0.214 20 A C 0.648 178.246 177.584 0.023 0.000 1.158 20 A CA 1.943 53.995 52.037 0.026 0.000 0.724 20 A CB 0.692 19.714 19.000 0.036 0.000 0.826 20 A HN -0.192 7.950 8.150 0.031 0.027 0.463 21 I N -6.391 114.196 120.570 0.027 0.000 4.770 21 I HA 0.188 4.367 4.170 0.015 0.000 0.327 21 I C 0.138 176.268 176.117 0.022 0.000 1.271 21 I CA 0.617 61.931 61.300 0.023 0.000 1.320 21 I CB 2.488 40.508 38.000 0.034 0.000 1.319 21 I HN -0.360 7.869 8.210 0.032 0.000 0.462 22 G N -0.468 108.347 108.800 0.025 0.000 2.253 22 G HA2 -0.304 3.750 3.960 0.019 0.000 0.209 22 G HA3 -0.304 3.667 3.960 0.018 0.000 0.209 22 G C -1.390 173.525 174.900 0.025 0.000 0.997 22 G CA -0.173 44.940 45.100 0.021 0.000 0.640 22 G HN -0.164 8.026 8.290 0.029 0.117 0.496 23 K N 1.975 122.396 120.400 0.034 0.000 2.339 23 K HA 0.194 4.532 4.320 0.029 0.000 0.264 23 K C -1.606 175.022 176.600 0.046 0.000 0.986 23 K CA -1.768 54.542 56.287 0.038 0.000 0.866 23 K CB 1.759 34.287 32.500 0.046 0.000 1.103 23 K HN -0.445 7.757 8.250 0.039 0.071 0.441 24 A N 6.881 129.722 122.820 0.036 0.000 2.993 24 A HA 0.051 4.584 4.320 0.042 -0.187 0.281 24 A C -1.442 176.167 177.584 0.042 0.000 1.847 24 A CA 0.123 52.182 52.037 0.037 0.000 1.470 24 A CB -1.084 17.930 19.000 0.023 0.000 1.028 24 A HN 0.636 8.803 8.150 0.027 0.000 0.604 25 A N 3.140 126.003 122.820 0.072 0.000 2.437 25 A HA 0.298 4.640 4.320 0.037 0.000 0.293 25 A C -2.033 175.662 177.584 0.185 0.000 1.038 25 A CA -0.133 51.955 52.037 0.084 0.000 0.708 25 A CB 2.444 21.493 19.000 0.082 0.000 1.251 25 A HN 0.008 8.184 8.150 0.086 0.025 0.409 26 G N 0.426 109.332 108.800 0.177 0.000 2.341 26 G HA2 0.095 4.414 3.960 0.618 0.000 0.293 26 G HA3 0.095 4.275 3.960 0.258 -0.065 0.293 26 G C -2.175 172.824 174.900 0.166 0.000 1.298 26 G CA 0.071 45.354 45.100 0.304 0.000 0.868 26 G HN -0.279 8.057 8.290 0.076 0.000 0.540 27 K N -3.281 117.206 120.400 0.144 0.000 2.305 27 K HA 0.417 4.763 4.320 0.043 0.000 0.268 27 K C -2.309 174.293 176.600 0.004 0.000 1.034 27 K CA -1.652 54.670 56.287 0.059 0.000 0.879 27 K CB 4.777 37.319 32.500 0.070 0.000 1.506 27 K HN 0.457 8.694 8.250 0.157 0.108 0.425 28 c N 1.282 119.872 118.600 -0.017 0.000 2.383 28 c HA 1.000 5.818 4.570 -0.061 -0.285 0.330 28 c C -1.103 172.954 174.090 -0.055 0.000 1.168 28 c CA -1.369 54.935 56.329 -0.042 0.000 1.374 28 c CB 0.499 42.996 42.510 -0.022 0.000 2.014 28 c HN 0.279 8.505 8.230 -0.008 0.000 0.439 29 M N 8.015 127.561 119.600 -0.090 0.000 2.253 29 M HA 0.301 4.748 4.480 -0.055 0.000 0.314 29 M C -0.615 175.639 176.300 -0.076 0.000 1.019 29 M CA -0.150 55.102 55.300 -0.081 0.000 0.932 29 M CB 2.715 35.249 32.600 -0.110 0.000 1.606 29 M HN 0.073 8.287 8.290 -0.126 0.000 0.430 30 N N 4.915 123.584 118.700 -0.051 0.000 2.800 30 N HA -0.339 4.382 4.740 -0.031 0.000 0.250 30 N C -0.419 175.069 175.510 -0.038 0.000 1.078 30 N CA 1.031 54.056 53.050 -0.041 0.000 0.804 30 N CB -0.394 38.065 38.487 -0.047 0.000 1.135 30 N HN 1.131 9.487 8.380 -0.041 0.000 0.565 31 G N -6.975 101.802 108.800 -0.039 0.000 2.132 31 G HA2 -0.443 3.766 3.960 -0.026 0.000 0.234 31 G HA3 -0.443 3.503 3.960 -0.023 0.000 0.234 31 G C -1.295 173.582 174.900 -0.038 0.000 0.989 31 G CA 0.061 45.142 45.100 -0.031 0.000 0.676 31 G HN 0.289 8.499 8.290 -0.042 0.054 0.522 32 K N -0.976 119.386 120.400 -0.063 0.000 2.207 32 K HA 0.371 4.663 4.320 -0.047 0.000 0.255 32 K C -1.963 174.579 176.600 -0.097 0.000 0.941 32 K CA -1.886 54.353 56.287 -0.080 0.000 0.825 32 K CB 3.030 35.455 32.500 -0.125 0.000 1.119 32 K HN -0.513 7.532 8.250 -0.075 0.160 0.430 33 c N 4.352 122.917 118.600 -0.059 0.000 2.281 33 c HA 0.385 5.085 4.570 -0.034 -0.150 0.336 33 c C -1.030 173.034 174.090 -0.043 0.000 1.217 33 c CA -1.042 55.269 56.329 -0.030 0.000 1.730 33 c CB -0.341 42.182 42.510 0.023 0.000 2.338 33 c HN 0.183 8.397 8.230 -0.028 0.000 0.521 34 K N 8.455 128.790 120.400 -0.109 0.000 2.293 34 K HA 0.440 4.777 4.320 0.029 0.000 0.267 34 K C -1.341 175.379 176.600 0.200 0.000 1.010 34 K CA -1.621 54.584 56.287 -0.137 0.000 0.875 34 K CB 1.448 33.589 32.500 -0.598 0.000 1.106 34 K HN 0.521 8.719 8.250 -0.087 0.000 0.450 35 c N 4.324 123.117 118.600 0.322 0.000 2.411 35 c HA 0.618 5.570 4.570 0.333 -0.183 0.330 35 c C 0.324 174.524 174.090 0.184 0.000 1.224 35 c CA -1.662 54.827 56.329 0.266 0.000 1.770 35 c CB 1.425 44.040 42.510 0.175 0.000 2.297 35 c HN 0.602 9.114 8.230 0.471 0.000 0.507 36 Y N 3.813 124.177 120.300 0.107 0.000 2.320 36 Y HA 0.196 4.797 4.550 0.084 0.000 0.324 36 Y C -1.934 173.986 175.900 0.034 0.000 1.190 36 Y CA -1.994 56.149 58.100 0.073 0.000 1.215 36 Y CB -0.174 38.322 38.460 0.061 0.000 1.221 36 Y HN -0.172 8.364 8.280 0.606 0.108 0.486 37 P HA 0.000 4.440 4.420 0.034 0.000 0.216 37 P CA 0.000 63.137 63.100 0.061 0.000 0.800 37 P CB 0.000 31.713 31.700 0.022 0.000 0.726