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 2e76_1_H DATA FIRST_RESID 1 DATA SEQUENCE MEIDVLGWVA LLVVFTWSIA MVVWGRNGL 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 0.000 176.318 176.300 0.029 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 E N -1.032 119.187 120.200 0.031 0.000 2.569 2 E HA 0.020 4.370 4.350 0.000 0.000 0.085 2 E C 0.293 176.913 176.600 0.034 0.000 0.760 2 E CA 0.010 56.435 56.400 0.042 0.000 1.499 2 E CB -1.534 28.189 29.700 0.039 0.000 0.969 2 E HN 0.276 nan 8.360 nan 0.000 0.392 3 I N 2.003 122.586 120.570 0.021 0.000 2.226 3 I HA -0.150 4.021 4.170 0.000 0.000 0.245 3 I C 1.379 177.506 176.117 0.018 0.000 1.100 3 I CA 1.807 63.114 61.300 0.011 0.000 1.374 3 I CB -0.208 37.791 38.000 -0.001 0.000 1.057 3 I HN 0.002 nan 8.210 nan 0.000 0.413 4 D N -0.332 120.085 120.400 0.029 0.000 2.315 4 D HA -0.206 4.434 4.640 0.000 0.000 0.198 4 D C 2.062 178.447 176.300 0.142 0.000 1.010 4 D CA 1.737 55.775 54.000 0.064 0.000 0.911 4 D CB -0.035 40.813 40.800 0.080 0.000 0.897 4 D HN 0.346 nan 8.370 nan 0.000 0.455 5 V N -0.527 119.460 119.914 0.122 0.000 2.854 5 V HA 0.026 4.146 4.120 0.000 0.000 0.236 5 V C 2.329 178.506 176.094 0.137 0.000 1.157 5 V CA -0.120 62.281 62.300 0.169 0.000 1.187 5 V CB -0.208 31.680 31.823 0.108 0.000 0.949 5 V HN 0.155 nan 8.190 nan 0.000 0.488 6 L N 1.141 122.409 121.223 0.076 0.000 2.113 6 L HA -0.306 4.034 4.340 0.000 0.000 0.221 6 L C 2.280 179.178 176.870 0.045 0.000 1.084 6 L CA 2.709 57.578 54.840 0.049 0.000 0.787 6 L CB -1.201 40.870 42.059 0.021 0.000 0.893 6 L HN 0.522 nan 8.230 nan 0.000 0.440 7 G N -0.586 108.230 108.800 0.027 0.000 2.863 7 G HA2 -0.360 3.600 3.960 0.000 0.000 0.217 7 G HA3 -0.360 3.600 3.960 0.000 0.000 0.217 7 G C 1.006 175.849 174.900 -0.094 0.000 1.315 7 G CA 1.255 46.313 45.100 -0.070 0.000 0.796 7 G HN 0.520 nan 8.290 nan 0.000 0.669 8 W N 0.387 121.685 121.300 -0.004 0.000 2.317 8 W HA -0.081 4.579 4.660 0.000 0.000 0.318 8 W C 2.870 179.391 176.519 0.005 0.000 1.227 8 W CA 1.247 58.590 57.345 -0.003 0.000 1.269 8 W CB -1.177 28.279 29.460 -0.005 0.000 1.155 8 W HN 0.076 nan 8.180 nan 0.000 0.484 9 V N 1.097 121.172 119.914 0.269 0.000 2.418 9 V HA -0.419 3.701 4.120 0.000 0.000 0.258 9 V C 2.327 178.489 176.094 0.113 0.000 1.088 9 V CA 2.133 64.529 62.300 0.159 0.000 1.091 9 V CB -1.677 30.209 31.823 0.104 0.000 0.669 9 V HN 0.331 nan 8.190 nan 0.000 0.461 10 A N -0.581 122.282 122.820 0.071 0.000 1.972 10 A HA -0.148 4.172 4.320 0.000 0.000 0.219 10 A C 2.079 179.696 177.584 0.054 0.000 1.169 10 A CA 2.018 54.073 52.037 0.031 0.000 0.635 10 A CB -0.396 18.595 19.000 -0.014 0.000 0.810 10 A HN 0.517 nan 8.150 nan 0.000 0.446 11 L N 0.039 121.308 121.223 0.077 0.000 1.982 11 L HA -0.060 4.280 4.340 0.000 0.000 0.206 11 L C 2.188 179.156 176.870 0.165 0.000 1.078 11 L CA 1.845 56.743 54.840 0.098 0.000 0.749 11 L CB -0.989 41.133 42.059 0.106 0.000 0.894 11 L HN 0.369 nan 8.230 nan 0.000 0.436 12 L N -0.522 120.816 121.223 0.192 0.000 2.113 12 L HA -0.336 4.004 4.340 0.000 0.000 0.221 12 L C 2.446 179.457 176.870 0.234 0.000 1.084 12 L CA 1.858 56.833 54.840 0.225 0.000 0.787 12 L CB -1.283 40.886 42.059 0.183 0.000 0.893 12 L HN 0.295 nan 8.230 nan 0.000 0.440 13 V N -0.400 119.614 119.914 0.166 0.000 2.548 13 V HA -0.167 3.953 4.120 0.000 0.000 0.249 13 V C 2.478 178.694 176.094 0.203 0.000 1.055 13 V CA 1.430 63.819 62.300 0.149 0.000 1.065 13 V CB -0.145 31.710 31.823 0.055 0.000 0.681 13 V HN 0.409 nan 8.190 nan 0.000 0.462 14 V N -2.118 117.915 119.914 0.198 0.000 2.379 14 V HA -0.195 3.925 4.120 0.000 0.000 0.245 14 V C 2.273 178.562 176.094 0.324 0.000 1.044 14 V CA 1.721 64.168 62.300 0.246 0.000 1.036 14 V CB -1.239 30.697 31.823 0.188 0.000 0.664 14 V HN 0.384 nan 8.190 nan 0.000 0.453 15 F N 2.392 122.421 119.950 0.132 0.000 2.043 15 F HA -0.253 4.274 4.527 0.000 0.000 0.297 15 F C 2.451 178.329 175.800 0.131 0.000 1.118 15 F CA 2.528 60.597 58.000 0.115 0.000 1.202 15 F CB -1.123 37.937 39.000 0.099 0.000 0.965 15 F HN 0.155 nan 8.300 nan 0.000 0.482 16 T N 0.391 115.071 114.554 0.210 0.000 2.580 16 T HA -0.329 4.021 4.350 0.000 0.000 0.265 16 T C 1.783 176.556 174.700 0.122 0.000 1.063 16 T CA 1.806 63.951 62.100 0.076 0.000 1.170 16 T CB -1.167 67.796 68.868 0.159 0.000 0.863 16 T HN 0.626 nan 8.240 nan 0.000 0.418 17 W N 1.422 122.725 121.300 0.006 0.000 2.359 17 W HA -0.170 4.491 4.660 0.000 0.000 0.275 17 W C 2.241 178.769 176.519 0.016 0.000 1.217 17 W CA 0.978 58.333 57.345 0.017 0.000 1.196 17 W CB -0.155 29.330 29.460 0.041 0.000 1.129 17 W HN 0.269 nan 8.180 nan 0.000 0.566 18 S N 0.533 116.296 115.700 0.105 0.000 2.341 18 S HA -0.097 4.373 4.470 0.000 0.000 0.216 18 S C 1.732 176.269 174.600 -0.106 0.000 1.034 18 S CA 1.087 59.300 58.200 0.021 0.000 0.964 18 S CB -0.381 62.879 63.200 0.101 0.000 0.882 18 S HN 0.132 nan 8.310 nan 0.000 0.469 19 I N 2.010 122.490 120.570 -0.150 0.000 2.065 19 I HA -0.361 3.810 4.170 0.000 0.000 0.236 19 I C 2.634 178.649 176.117 -0.169 0.000 1.028 19 I CA 1.369 62.561 61.300 -0.180 0.000 1.299 19 I CB -0.744 37.100 38.000 -0.260 0.000 1.015 19 I HN 0.314 nan 8.210 nan 0.000 0.396 20 A N 0.193 122.898 122.820 -0.192 0.000 1.879 20 A HA -0.426 3.894 4.320 0.000 0.000 0.234 20 A C 2.233 179.639 177.584 -0.296 0.000 1.742 20 A CA 3.093 54.979 52.037 -0.253 0.000 0.775 20 A CB -1.133 17.674 19.000 -0.321 0.000 0.849 20 A HN 0.488 nan 8.150 nan 0.000 0.487 21 M N -1.209 118.098 119.600 -0.489 0.000 2.192 21 M HA -0.140 4.340 4.480 0.000 0.000 0.259 21 M C 1.984 178.211 176.300 -0.121 0.000 1.071 21 M CA 1.781 56.888 55.300 -0.322 0.000 1.082 21 M CB -0.647 31.725 32.600 -0.380 0.000 1.373 21 M HN 0.256 nan 8.290 nan 0.000 0.408 22 V N -1.641 118.206 119.914 -0.112 0.000 2.273 22 V HA -0.209 3.911 4.120 0.000 0.000 0.242 22 V C 2.195 178.263 176.094 -0.042 0.000 1.035 22 V CA 1.414 63.672 62.300 -0.070 0.000 1.013 22 V CB -0.430 31.357 31.823 -0.061 0.000 0.652 22 V HN 0.255 nan 8.190 nan 0.000 0.452 23 V N -0.740 119.151 119.914 -0.039 0.000 2.218 23 V HA -0.364 3.756 4.120 0.000 0.000 0.251 23 V C 2.081 178.224 176.094 0.081 0.000 1.057 23 V CA 2.802 65.099 62.300 -0.004 0.000 1.022 23 V CB -0.940 30.870 31.823 -0.022 0.000 0.645 23 V HN 0.810 nan 8.190 nan 0.000 0.451 24 W N 1.169 122.381 121.300 -0.147 0.000 2.257 24 W HA -0.289 4.371 4.660 0.000 0.000 0.325 24 W C 2.363 178.820 176.519 -0.103 0.000 1.296 24 W CA 2.477 59.743 57.345 -0.132 0.000 1.297 24 W CB -1.257 28.097 29.460 -0.177 0.000 1.131 24 W HN 0.322 nan 8.180 nan 0.000 0.492 25 G N -0.079 108.698 108.800 -0.038 0.000 2.422 25 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 25 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 25 G C 1.381 176.197 174.900 -0.140 0.000 1.140 25 G CA 0.965 45.935 45.100 -0.216 0.000 0.775 25 G HN 0.417 nan 8.290 nan 0.000 0.545 26 R N -0.390 120.071 120.500 -0.065 0.000 2.700 26 R HA 0.182 4.522 4.340 0.000 0.000 0.399 26 R C -0.168 176.121 176.300 -0.018 0.000 1.115 26 R CA -0.316 55.755 56.100 -0.049 0.000 1.058 26 R CB -0.657 29.617 30.300 -0.043 0.000 1.389 26 R HN 0.070 nan 8.270 nan 0.000 0.582 27 N N 0.414 119.118 118.700 0.007 0.000 2.688 27 N HA -0.157 4.583 4.740 0.000 0.000 0.258 27 N C -0.011 175.510 175.510 0.018 0.000 1.016 27 N CA 1.384 54.453 53.050 0.032 0.000 0.747 27 N CB -1.323 37.174 38.487 0.017 0.000 0.895 27 N HN 0.675 nan 8.380 nan 0.000 0.543 28 G N -0.584 108.227 108.800 0.017 0.000 2.562 28 G HA2 0.528 4.488 3.960 0.000 0.000 0.275 28 G HA3 0.528 4.488 3.960 0.000 0.000 0.275 28 G C 0.515 175.410 174.900 -0.008 0.000 1.196 28 G CA -0.514 44.584 45.100 -0.003 0.000 0.908 28 G HN 0.162 nan 8.290 nan 0.000 0.524 29 L N 0.000 121.215 121.223 -0.013 0.000 0.000 29 L HA 0.000 4.340 4.340 0.000 0.000 0.000 29 L CA 0.000 54.832 54.840 -0.014 0.000 0.000 29 L CB 0.000 42.053 42.059 -0.010 0.000 0.000 29 L HN 0.000 nan 8.230 nan 0.000 0.000