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 2beg_1_A DATA FIRST_RESID 17 DATA SEQUENCE LVFFAEDVGS NKGAIIGLMV GGVVIA 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 17 L HA 0.000 4.400 4.340 0.099 0.000 0.249 17 L C 0.000 176.974 176.870 0.173 0.000 1.165 17 L CA 0.000 54.907 54.840 0.111 0.000 0.813 17 L CB 0.000 42.123 42.059 0.107 0.000 0.961 18 V N -1.759 118.252 119.914 0.161 0.000 2.850 18 V HA 0.400 4.677 4.120 0.262 0.000 0.315 18 V C -1.582 174.689 176.094 0.294 0.000 1.064 18 V CA -0.728 61.715 62.300 0.240 0.000 0.979 18 V CB 1.841 33.794 31.823 0.216 0.000 1.039 18 V HN -0.225 8.021 8.190 0.092 0.000 0.452 19 F N 3.483 123.539 119.950 0.175 0.000 2.496 19 F HA 0.346 4.967 4.527 0.157 0.000 0.341 19 F C -0.824 175.103 175.800 0.212 0.000 1.134 19 F CA -0.098 57.998 58.000 0.159 0.000 0.968 19 F CB 1.255 40.298 39.000 0.071 0.000 1.205 19 F HN -0.038 8.522 8.300 0.434 0.000 0.436 20 F N 7.587 127.553 119.950 0.027 0.000 2.344 20 F HA 0.125 4.691 4.527 0.065 0.000 0.344 20 F C -1.305 174.514 175.800 0.032 0.000 1.140 20 F CA -0.764 57.255 58.000 0.032 0.000 1.256 20 F CB -0.128 38.865 39.000 -0.012 0.000 1.573 20 F HN 0.307 8.748 8.300 0.236 0.000 0.547 21 A N 3.394 126.295 122.820 0.134 0.000 2.276 21 A HA 0.317 4.702 4.320 0.107 0.000 0.316 21 A C -1.259 176.352 177.584 0.044 0.000 1.229 21 A CA -0.220 51.883 52.037 0.111 0.000 0.851 21 A CB 0.859 19.961 19.000 0.170 0.000 1.165 21 A HN 0.139 8.359 8.150 0.117 0.000 0.513 22 E N 3.379 123.605 120.200 0.043 0.000 2.390 22 E HA 0.016 4.371 4.350 0.008 0.000 0.280 22 E C -2.302 174.313 176.600 0.025 0.000 0.992 22 E CA -0.588 55.824 56.400 0.019 0.000 0.790 22 E CB 2.364 32.067 29.700 0.006 0.000 1.248 22 E HN 0.270 8.664 8.360 0.057 0.000 0.447 23 D N 2.120 122.529 120.400 0.016 0.000 2.421 23 D HA 0.284 4.936 4.640 0.020 0.000 0.254 23 D C -0.778 175.529 176.300 0.011 0.000 1.238 23 D CA 0.198 54.208 54.000 0.016 0.000 0.919 23 D CB 0.920 41.729 40.800 0.014 0.000 1.152 23 D HN 0.154 8.529 8.370 0.009 0.000 0.552 24 V N 4.227 124.149 119.914 0.013 0.000 2.455 24 V HA 0.034 4.159 4.120 0.008 0.000 0.273 24 V C 0.336 176.435 176.094 0.009 0.000 1.045 24 V CA 0.172 62.478 62.300 0.011 0.000 0.976 24 V CB 0.700 32.531 31.823 0.013 0.000 0.993 24 V HN 0.153 8.354 8.190 0.017 0.000 0.475 25 G N 6.571 115.375 108.800 0.007 0.000 2.660 25 G HA2 0.306 4.270 3.960 0.006 0.000 0.305 25 G HA3 0.306 4.269 3.960 0.005 0.000 0.305 25 G C -1.154 173.749 174.900 0.005 0.000 1.329 25 G CA -0.289 44.815 45.100 0.006 0.000 1.000 25 G HN 0.199 8.492 8.290 0.005 0.000 0.514 26 S N 3.200 118.903 115.700 0.005 0.000 2.464 26 S HA -0.052 4.420 4.470 0.004 0.000 0.313 26 S C 0.095 174.697 174.600 0.004 0.000 1.078 26 S CA -0.663 57.540 58.200 0.004 0.000 1.096 26 S CB 0.209 63.412 63.200 0.005 0.000 1.032 26 S HN 0.049 8.363 8.310 0.006 0.000 0.498 27 N N 4.886 123.588 118.700 0.003 0.000 5.411 27 N HA -0.344 4.397 4.740 0.002 0.000 0.369 27 N C -1.583 173.928 175.510 0.003 0.000 1.223 27 N CA 0.677 53.728 53.050 0.003 0.000 2.614 27 N CB 0.467 38.956 38.487 0.003 0.000 0.550 27 N HN 0.284 8.666 8.380 0.003 0.000 0.736 28 K N -1.566 118.835 120.400 0.002 0.000 6.865 28 K HA -0.257 4.064 4.320 0.002 0.000 0.761 28 K C -1.342 175.259 176.600 0.003 0.000 2.274 28 K CA 0.387 56.675 56.287 0.002 0.000 1.700 28 K CB -0.035 32.467 32.500 0.003 0.000 1.937 28 K HN 0.260 8.511 8.250 0.002 0.000 0.307 29 G N 0.714 109.515 108.800 0.002 0.000 2.849 29 G HA2 0.005 3.967 3.960 0.003 0.000 0.202 29 G HA3 0.005 3.966 3.960 0.002 0.000 0.202 29 G C -1.010 173.891 174.900 0.002 0.000 1.138 29 G CA 0.053 45.154 45.100 0.002 0.000 0.692 29 G HN 0.047 8.338 8.290 0.002 0.000 0.786 30 A N 1.260 124.081 122.820 0.002 0.000 5.778 30 A HA -0.295 4.026 4.320 0.001 0.000 0.313 30 A C -0.157 177.428 177.584 0.002 0.000 1.849 30 A CA 0.924 52.962 52.037 0.002 0.000 0.746 30 A CB -0.435 18.566 19.000 0.002 0.000 1.308 30 A HN -0.186 7.965 8.150 0.002 0.000 0.397 31 I N 1.832 122.403 120.570 0.002 0.000 2.406 31 I HA -0.095 4.076 4.170 0.001 0.000 0.293 31 I C -0.841 175.277 176.117 0.002 0.000 1.101 31 I CA 0.622 61.924 61.300 0.002 0.000 1.334 31 I CB -0.511 37.490 38.000 0.002 0.000 1.421 31 I HN -0.148 8.063 8.210 0.002 0.000 0.513 32 I N 7.357 127.929 120.570 0.002 0.000 2.608 32 I HA 0.259 4.431 4.170 0.004 0.000 0.295 32 I C -1.009 175.109 176.117 0.003 0.000 1.049 32 I CA -0.842 60.460 61.300 0.003 0.000 1.063 32 I CB 2.873 40.875 38.000 0.003 0.000 1.248 32 I HN -0.074 8.138 8.210 0.002 0.000 0.424 33 G N 6.783 115.585 108.800 0.004 0.000 2.728 33 G HA2 0.216 4.177 3.960 0.002 0.000 0.296 33 G HA3 0.216 4.178 3.960 0.004 0.000 0.296 33 G C -1.150 173.752 174.900 0.005 0.000 1.401 33 G CA -0.408 44.694 45.100 0.004 0.000 1.007 33 G HN 0.108 8.400 8.290 0.005 0.000 0.527 34 L N 6.658 127.883 121.223 0.004 0.000 2.314 34 L HA 0.294 4.638 4.340 0.008 0.000 0.275 34 L C -0.777 176.095 176.870 0.004 0.000 1.068 34 L CA -0.843 54.000 54.840 0.005 0.000 0.894 34 L CB -0.591 41.470 42.059 0.004 0.000 1.275 34 L HN 0.374 8.605 8.230 0.002 0.000 0.432 35 M N 5.521 125.124 119.600 0.006 0.000 2.101 35 M HA 0.215 4.695 4.480 0.000 0.000 0.340 35 M C -0.858 175.445 176.300 0.006 0.000 1.057 35 M CA -0.394 54.908 55.300 0.004 0.000 0.984 35 M CB 0.541 33.143 32.600 0.004 0.000 1.560 35 M HN 0.093 8.388 8.290 0.008 0.000 0.435 36 V N 3.632 123.546 119.914 -0.000 0.000 2.735 36 V HA 0.330 4.454 4.120 0.008 0.000 0.310 36 V C -0.845 175.239 176.094 -0.017 0.000 1.061 36 V CA -0.442 61.857 62.300 -0.002 0.000 0.913 36 V CB 2.226 34.048 31.823 -0.000 0.000 1.005 36 V HN 0.206 8.394 8.190 -0.004 0.000 0.428 37 G N 5.587 114.371 108.800 -0.026 0.000 2.675 37 G HA2 0.284 4.219 3.960 -0.041 0.000 0.297 37 G HA3 0.284 4.223 3.960 -0.034 0.000 0.297 37 G C -0.826 174.022 174.900 -0.086 0.000 1.399 37 G CA -0.040 45.034 45.100 -0.044 0.000 0.981 37 G HN 0.004 8.283 8.290 -0.019 0.000 0.519 38 G N 2.988 111.730 108.800 -0.097 0.000 2.415 38 G HA2 0.304 4.129 3.960 -0.225 0.000 0.317 38 G HA3 0.304 4.179 3.960 -0.141 0.000 0.317 38 G C -0.563 174.264 174.900 -0.121 0.000 1.152 38 G CA -0.241 44.770 45.100 -0.149 0.000 0.956 38 G HN 0.132 8.378 8.290 -0.074 0.000 0.458 39 V N 6.135 125.965 119.914 -0.141 0.000 2.327 39 V HA 0.154 4.228 4.120 -0.076 0.000 0.272 39 V C -0.559 175.474 176.094 -0.101 0.000 1.019 39 V CA -0.058 62.184 62.300 -0.096 0.000 0.814 39 V CB 0.859 32.641 31.823 -0.069 0.000 1.040 39 V HN 0.252 8.325 8.190 -0.194 0.000 0.440 40 V N 7.556 127.418 119.914 -0.087 0.000 2.304 40 V HA 0.180 4.255 4.120 -0.075 0.000 0.269 40 V C -0.665 175.406 176.094 -0.039 0.000 1.036 40 V CA -0.122 62.137 62.300 -0.068 0.000 0.840 40 V CB 0.113 31.895 31.823 -0.067 0.000 1.036 40 V HN 0.217 8.360 8.190 -0.078 0.000 0.466 41 I N 8.202 128.755 120.570 -0.028 0.000 2.382 41 I HA 0.254 4.414 4.170 -0.017 0.000 0.285 41 I C -0.919 175.193 176.117 -0.007 0.000 1.007 41 I CA -0.188 61.102 61.300 -0.017 0.000 1.142 41 I CB 0.314 38.305 38.000 -0.015 0.000 1.289 41 I HN 0.379 8.571 8.210 -0.029 0.000 0.453 42 A N 0.000 122.817 122.820 -0.005 0.000 2.254 42 A HA 0.000 4.322 4.320 0.003 0.000 0.244 42 A CA 0.000 52.038 52.037 0.001 0.000 0.836 42 A CB 0.000 19.002 19.000 0.004 0.000 0.831 42 A HN 0.000 8.146 8.150 -0.007 0.000 0.486