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 3bz2_1_T DATA FIRST_RESID 1 DATA SEQUENCE METITYVFIF ACIIALFFFA IFFREPPRIT KK 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 0.000 176.227 176.300 -0.122 0.000 1.140 1 M CA 0.000 55.257 55.300 -0.072 0.000 0.988 1 M CB 0.000 32.563 32.600 -0.061 0.000 1.302 2 E N 0.733 120.863 120.200 -0.117 0.000 2.051 2 E HA 0.031 4.387 4.350 0.009 0.000 0.189 2 E C 1.499 177.913 176.600 -0.309 0.000 0.979 2 E CA 2.318 58.556 56.400 -0.270 0.000 0.803 2 E CB -0.417 29.241 29.700 -0.070 0.000 0.761 2 E HN 0.529 nan 8.360 nan 0.000 0.451 3 T N 1.345 115.899 114.554 -0.001 0.000 2.635 3 T HA -0.191 4.165 4.350 0.009 0.000 0.267 3 T C 1.947 176.673 174.700 0.043 0.000 1.040 3 T CA 1.380 63.553 62.100 0.122 0.000 1.156 3 T CB -0.419 68.500 68.868 0.085 0.000 0.863 3 T HN 0.077 nan 8.240 nan 0.000 0.430 4 I N 1.002 121.560 120.570 -0.019 0.000 2.208 4 I HA -0.222 3.953 4.170 0.009 0.000 0.245 4 I C 2.703 178.812 176.117 -0.013 0.000 1.097 4 I CA 1.294 62.586 61.300 -0.013 0.000 1.363 4 I CB -0.606 37.360 38.000 -0.055 0.000 1.051 4 I HN 0.283 nan 8.210 nan 0.000 0.413 5 T N -0.282 114.188 114.554 -0.139 0.000 2.821 5 T HA -0.171 4.185 4.350 0.009 0.000 0.267 5 T C 1.686 176.360 174.700 -0.043 0.000 1.046 5 T CA 1.348 63.367 62.100 -0.134 0.000 1.139 5 T CB -0.299 68.393 68.868 -0.292 0.000 0.871 5 T HN 0.216 nan 8.240 nan 0.000 0.454 6 Y N 1.053 121.411 120.300 0.096 0.000 2.163 6 Y HA -0.036 4.521 4.550 0.011 0.000 0.288 6 Y C 2.616 178.586 175.900 0.117 0.000 1.136 6 Y CA -0.161 57.989 58.100 0.084 0.000 1.147 6 Y CB -1.212 37.265 38.460 0.028 0.000 0.987 6 Y HN 0.002 nan 8.280 nan 0.000 0.509 7 V N -0.295 119.770 119.914 0.252 0.000 2.343 7 V HA -0.293 3.832 4.120 0.009 0.000 0.247 7 V C 2.142 178.407 176.094 0.285 0.000 1.051 7 V CA 1.742 64.177 62.300 0.226 0.000 1.036 7 V CB -0.985 30.932 31.823 0.157 0.000 0.654 7 V HN 0.352 nan 8.190 nan 0.000 0.451 8 F N 1.015 121.017 119.950 0.087 0.000 2.043 8 F HA -0.240 4.293 4.527 0.011 0.000 0.297 8 F C 2.166 178.006 175.800 0.066 0.000 1.121 8 F CA 1.895 59.929 58.000 0.057 0.000 1.199 8 F CB -0.441 38.567 39.000 0.014 0.000 0.968 8 F HN 0.059 nan 8.300 nan 0.000 0.478 9 I N -0.722 119.873 120.570 0.042 0.000 2.151 9 I HA -0.339 3.837 4.170 0.009 0.000 0.243 9 I C 2.418 178.488 176.117 -0.079 0.000 1.080 9 I CA 1.754 62.992 61.300 -0.103 0.000 1.339 9 I CB -0.765 37.283 38.000 0.081 0.000 1.039 9 I HN 0.233 nan 8.210 nan 0.000 0.409 10 F N 1.923 121.825 119.950 -0.081 0.000 2.069 10 F HA -0.287 4.242 4.527 0.003 0.000 0.298 10 F C 2.520 178.219 175.800 -0.167 0.000 1.113 10 F CA 1.625 59.564 58.000 -0.102 0.000 1.214 10 F CB -0.484 38.497 39.000 -0.033 0.000 0.978 10 F HN 0.018 nan 8.300 nan 0.000 0.474 11 A N -0.870 121.912 122.820 -0.063 0.000 1.978 11 A HA -0.228 4.097 4.320 0.009 0.000 0.220 11 A C 2.330 179.729 177.584 -0.308 0.000 1.170 11 A CA 1.813 53.745 52.037 -0.174 0.000 0.636 11 A CB -1.685 17.302 19.000 -0.020 0.000 0.810 11 A HN 0.588 nan 8.150 nan 0.000 0.448 12 C N -0.930 118.137 119.300 -0.388 0.000 2.457 12 C HA 0.057 4.522 4.460 0.009 0.000 0.278 12 C C 2.536 177.327 174.990 -0.331 0.000 1.309 12 C CA 0.656 59.444 59.018 -0.382 0.000 1.735 12 C CB -1.160 26.274 27.740 -0.510 0.000 1.992 12 C HN 0.636 nan 8.230 nan 0.000 0.493 13 I N 0.717 121.032 120.570 -0.425 0.000 2.252 13 I HA -0.162 4.014 4.170 0.009 0.000 0.245 13 I C 2.246 177.858 176.117 -0.842 0.000 1.102 13 I CA 1.249 62.216 61.300 -0.556 0.000 1.385 13 I CB -0.416 37.228 38.000 -0.592 0.000 1.064 13 I HN 0.204 nan 8.210 nan 0.000 0.414 14 I N 1.300 121.367 120.570 -0.837 0.000 2.286 14 I HA -0.235 3.941 4.170 0.009 0.000 0.248 14 I C 2.869 178.840 176.117 -0.243 0.000 1.115 14 I CA 1.524 62.424 61.300 -0.666 0.000 1.392 14 I CB -1.658 36.027 38.000 -0.525 0.000 1.065 14 I HN 0.160 nan 8.210 nan 0.000 0.418 15 A N 0.834 123.547 122.820 -0.178 0.000 1.877 15 A HA -0.220 4.106 4.320 0.009 0.000 0.216 15 A C 2.360 180.082 177.584 0.230 0.000 1.186 15 A CA 1.581 53.634 52.037 0.028 0.000 0.620 15 A CB -1.028 18.008 19.000 0.060 0.000 0.822 15 A HN 0.355 nan 8.150 nan 0.000 0.443 16 L N -1.108 120.191 121.223 0.127 0.000 1.971 16 L HA -0.197 4.149 4.340 0.009 0.000 0.215 16 L C 2.270 179.340 176.870 0.333 0.000 1.072 16 L CA 2.174 57.143 54.840 0.216 0.000 0.758 16 L CB -0.792 41.320 42.059 0.089 0.000 0.889 16 L HN 0.369 nan 8.230 nan 0.000 0.433 17 F N -0.515 119.462 119.950 0.044 0.000 2.048 17 F HA -0.352 4.179 4.527 0.007 0.000 0.296 17 F C 2.477 178.304 175.800 0.045 0.000 1.109 17 F CA 1.743 59.753 58.000 0.017 0.000 1.214 17 F CB -1.791 37.200 39.000 -0.014 0.000 0.963 17 F HN 0.258 nan 8.300 nan 0.000 0.491 18 F N 0.223 120.258 119.950 0.140 0.000 2.015 18 F HA -0.308 4.223 4.527 0.007 0.000 0.297 18 F C 2.400 178.204 175.800 0.007 0.000 1.141 18 F CA 1.703 59.720 58.000 0.028 0.000 1.192 18 F CB -1.229 37.660 39.000 -0.185 0.000 0.957 18 F HN -0.108 nan 8.300 nan 0.000 0.491 19 F N 0.743 120.674 119.950 -0.032 0.000 2.154 19 F HA -0.213 4.320 4.527 0.010 0.000 0.301 19 F C 2.616 178.381 175.800 -0.059 0.000 1.087 19 F CA 1.508 59.380 58.000 -0.213 0.000 1.274 19 F CB -1.590 37.333 39.000 -0.128 0.000 1.009 19 F HN 0.146 nan 8.300 nan 0.000 0.485 20 A N 0.079 122.986 122.820 0.145 0.000 1.902 20 A HA -0.121 4.205 4.320 0.009 0.000 0.217 20 A C 2.276 179.820 177.584 -0.067 0.000 1.181 20 A CA 1.678 53.749 52.037 0.057 0.000 0.623 20 A CB -0.940 18.092 19.000 0.053 0.000 0.818 20 A HN 0.391 nan 8.150 nan 0.000 0.443 21 I N -2.243 118.200 120.570 -0.211 0.000 2.277 21 I HA -0.122 4.054 4.170 0.009 0.000 0.243 21 I C 1.605 177.415 176.117 -0.512 0.000 1.094 21 I CA 1.091 62.116 61.300 -0.458 0.000 1.393 21 I CB -0.186 37.353 38.000 -0.769 0.000 1.078 21 I HN 0.274 nan 8.210 nan 0.000 0.417 22 F N -0.827 119.059 119.950 -0.108 0.000 2.727 22 F HA 0.185 4.718 4.527 0.009 0.000 0.302 22 F C 0.811 176.659 175.800 0.081 0.000 1.097 22 F CA 0.251 58.203 58.000 -0.080 0.000 1.330 22 F CB -0.079 38.778 39.000 -0.237 0.000 1.084 22 F HN -0.111 nan 8.300 nan 0.000 0.578 23 F N 0.725 120.640 119.950 -0.057 0.000 2.677 23 F HA 0.250 4.782 4.527 0.008 0.000 0.388 23 F C 0.857 176.670 175.800 0.021 0.000 1.400 23 F CA -1.075 56.941 58.000 0.027 0.000 1.162 23 F CB 0.075 39.162 39.000 0.144 0.000 1.135 23 F HN -0.245 nan 8.300 nan 0.000 0.516 24 R N -0.122 120.444 120.500 0.110 0.000 2.652 24 R HA 0.371 4.717 4.340 0.009 0.000 0.272 24 R C -0.419 175.901 176.300 0.032 0.000 1.162 24 R CA -0.673 55.460 56.100 0.054 0.000 1.199 24 R CB 0.424 30.724 30.300 0.000 0.000 1.166 24 R HN 0.218 nan 8.270 nan 0.000 0.597 25 E N 1.235 121.445 120.200 0.017 0.000 2.152 25 E HA 0.193 4.549 4.350 0.009 0.000 0.285 25 E C -2.173 174.422 176.600 -0.008 0.000 1.043 25 E CA -1.981 54.423 56.400 0.007 0.000 0.839 25 E CB 0.766 30.470 29.700 0.006 0.000 1.069 25 E HN 0.393 nan 8.360 nan 0.000 0.399 26 P HA -0.058 nan 4.420 nan 0.000 0.261 26 P C -2.351 174.939 177.300 -0.017 0.000 1.165 26 P CA -0.568 62.519 63.100 -0.021 0.000 0.759 26 P CB -0.121 31.564 31.700 -0.025 0.000 0.772 27 P HA 0.144 nan 4.420 nan 0.000 0.277 27 P C -0.477 176.815 177.300 -0.014 0.000 1.354 27 P CA -0.144 62.947 63.100 -0.016 0.000 0.891 27 P CB 0.572 32.261 31.700 -0.019 0.000 1.058 28 R N 3.158 123.651 120.500 -0.012 0.000 2.357 28 R HA 0.392 4.738 4.340 0.009 0.000 0.296 28 R C 0.686 176.980 176.300 -0.009 0.000 1.052 28 R CA -1.026 55.068 56.100 -0.010 0.000 0.988 28 R CB 0.119 30.413 30.300 -0.009 0.000 1.025 28 R HN 0.382 nan 8.270 nan 0.000 0.469 29 I N -0.245 120.320 120.570 -0.009 0.000 2.886 29 I HA 0.203 4.379 4.170 0.009 0.000 0.299 29 I C 1.855 177.968 176.117 -0.007 0.000 1.044 29 I CA -0.359 60.936 61.300 -0.008 0.000 1.310 29 I CB -0.177 37.818 38.000 -0.008 0.000 1.441 29 I HN 0.893 nan 8.210 nan 0.000 0.578 30 T N 1.009 115.559 114.554 -0.006 0.000 10.555 30 T HA -0.435 3.921 4.350 0.009 0.000 0.353 30 T C 0.733 175.430 174.700 -0.005 0.000 1.522 30 T CA 2.003 64.100 62.100 -0.005 0.000 2.084 30 T CB -1.902 66.963 68.868 -0.005 0.000 2.477 30 T HN 0.712 nan 8.240 nan 0.000 0.766 31 K N 3.283 123.680 120.400 -0.005 0.000 2.034 31 K HA 0.368 4.694 4.320 0.009 0.000 0.225 31 K C 0.161 176.758 176.600 -0.005 0.000 1.190 31 K CA -0.114 56.170 56.287 -0.004 0.000 1.152 31 K CB 0.313 32.811 32.500 -0.004 0.000 1.300 31 K HN 0.492 nan 8.250 nan 0.000 0.268 32 K N 0.000 120.397 120.400 -0.005 0.000 0.000 32 K HA 0.000 4.326 4.320 0.009 0.000 0.000 32 K CA 0.000 56.284 56.287 -0.005 0.000 0.000 32 K CB 0.000 32.497 32.500 -0.005 0.000 0.000 32 K HN 0.000 nan 8.250 nan 0.000 0.000