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 3a0b_1_T DATA FIRST_RESID 1 DATA SEQUENCE METITYVFIF ACIIALFFFA IFFREPPRIT 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 0.000 176.288 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 2 E N 1.211 121.380 120.200 -0.051 0.000 2.661 2 E HA -0.353 3.997 4.350 0.000 0.000 0.250 2 E C 1.423 178.097 176.600 0.123 0.000 1.059 2 E CA 3.179 59.513 56.400 -0.109 0.000 1.381 2 E CB -1.438 28.382 29.700 0.200 0.000 1.255 2 E HN 0.618 nan 8.360 nan 0.000 0.469 3 T N 0.545 115.252 114.554 0.256 0.000 2.699 3 T HA -0.163 4.187 4.350 0.000 0.000 0.268 3 T C 1.734 176.557 174.700 0.204 0.000 1.036 3 T CA 1.615 63.887 62.100 0.287 0.000 1.147 3 T CB -0.354 68.592 68.868 0.129 0.000 0.862 3 T HN 0.308 nan 8.240 nan 0.000 0.446 4 I N 1.188 121.811 120.570 0.087 0.000 2.226 4 I HA -0.102 4.068 4.170 0.000 0.000 0.245 4 I C 2.318 178.457 176.117 0.037 0.000 1.100 4 I CA 1.632 62.959 61.300 0.044 0.000 1.374 4 I CB -1.269 36.723 38.000 -0.013 0.000 1.057 4 I HN 0.154 nan 8.210 nan 0.000 0.413 5 T N 0.357 114.862 114.554 -0.083 0.000 2.759 5 T HA -0.198 4.152 4.350 0.000 0.000 0.269 5 T C 1.705 176.341 174.700 -0.106 0.000 1.042 5 T CA 1.986 63.987 62.100 -0.165 0.000 1.140 5 T CB -0.379 68.248 68.868 -0.402 0.000 0.864 5 T HN 0.393 nan 8.240 nan 0.000 0.455 6 Y N 0.051 120.410 120.300 0.099 0.000 2.243 6 Y HA 0.082 4.632 4.550 0.001 0.000 0.293 6 Y C 2.473 178.453 175.900 0.133 0.000 1.124 6 Y CA -0.104 58.056 58.100 0.100 0.000 1.159 6 Y CB -0.913 37.590 38.460 0.073 0.000 1.008 6 Y HN -0.024 nan 8.280 nan 0.000 0.527 7 V N -0.264 119.801 119.914 0.250 0.000 2.343 7 V HA -0.275 3.845 4.120 0.000 0.000 0.247 7 V C 2.156 178.376 176.094 0.210 0.000 1.051 7 V CA 1.662 64.058 62.300 0.159 0.000 1.036 7 V CB -0.628 31.244 31.823 0.082 0.000 0.654 7 V HN 0.381 nan 8.190 nan 0.000 0.451 8 F N 0.871 120.849 119.950 0.046 0.000 2.014 8 F HA -0.176 4.351 4.527 0.000 0.000 0.295 8 F C 2.135 177.961 175.800 0.044 0.000 1.145 8 F CA 1.968 59.980 58.000 0.020 0.000 1.178 8 F CB -0.771 38.218 39.000 -0.017 0.000 0.972 8 F HN 0.083 nan 8.300 nan 0.000 0.476 9 I N -0.560 119.940 120.570 -0.117 0.000 2.358 9 I HA -0.378 3.793 4.170 0.000 0.000 0.257 9 I C 2.266 178.285 176.117 -0.163 0.000 1.123 9 I CA 1.436 62.600 61.300 -0.226 0.000 1.393 9 I CB -0.565 37.406 38.000 -0.048 0.000 1.073 9 I HN 0.228 nan 8.210 nan 0.000 0.437 10 F N 1.264 121.113 119.950 -0.168 0.000 2.104 10 F HA 0.049 4.576 4.527 0.000 0.000 0.288 10 F C 2.482 178.158 175.800 -0.208 0.000 1.107 10 F CA 1.151 59.059 58.000 -0.153 0.000 1.208 10 F CB -0.723 38.241 39.000 -0.061 0.000 1.033 10 F HN -0.052 nan 8.300 nan 0.000 0.478 11 A N -1.058 121.877 122.820 0.192 0.000 2.285 11 A HA -0.192 4.128 4.320 0.000 0.000 0.214 11 A C 2.102 179.620 177.584 -0.111 0.000 1.188 11 A CA 1.616 53.685 52.037 0.054 0.000 0.707 11 A CB -1.698 17.337 19.000 0.057 0.000 0.771 11 A HN 0.571 nan 8.150 nan 0.000 0.488 12 C N -1.182 117.968 119.300 -0.250 0.000 2.587 12 C HA 0.130 4.590 4.460 0.000 0.000 0.287 12 C C 2.397 177.186 174.990 -0.336 0.000 1.374 12 C CA 0.394 59.195 59.018 -0.362 0.000 1.770 12 C CB -0.661 26.753 27.740 -0.544 0.000 2.137 12 C HN 0.640 nan 8.230 nan 0.000 0.550 13 I N 1.460 121.794 120.570 -0.393 0.000 2.381 13 I HA -0.210 3.961 4.170 0.000 0.000 0.255 13 I C 2.237 177.892 176.117 -0.769 0.000 1.140 13 I CA 1.750 62.687 61.300 -0.604 0.000 1.404 13 I CB -1.056 36.487 38.000 -0.762 0.000 1.075 13 I HN 0.329 nan 8.210 nan 0.000 0.433 14 I N 0.835 121.157 120.570 -0.413 0.000 2.500 14 I HA -0.139 4.031 4.170 0.000 0.000 0.252 14 I C 2.704 178.790 176.117 -0.052 0.000 1.142 14 I CA 1.133 62.325 61.300 -0.180 0.000 1.451 14 I CB -0.904 37.098 38.000 0.003 0.000 1.093 14 I HN 0.115 nan 8.210 nan 0.000 0.430 15 A N 0.926 123.643 122.820 -0.170 0.000 1.825 15 A HA -0.166 4.154 4.320 0.000 0.000 0.214 15 A C 2.124 179.582 177.584 -0.210 0.000 1.206 15 A CA 0.888 52.773 52.037 -0.252 0.000 0.609 15 A CB -1.201 17.559 19.000 -0.399 0.000 0.851 15 A HN 0.310 nan 8.150 nan 0.000 0.445 16 L N -0.645 120.447 121.223 -0.219 0.000 2.456 16 L HA -0.164 4.176 4.340 0.000 0.000 0.225 16 L C 1.841 178.866 176.870 0.260 0.000 1.142 16 L CA 1.600 56.425 54.840 -0.025 0.000 0.796 16 L CB -1.121 40.913 42.059 -0.042 0.000 0.920 16 L HN 0.586 nan 8.230 nan 0.000 0.446 17 F N -1.901 118.069 119.950 0.035 0.000 2.220 17 F HA -0.229 4.298 4.527 0.000 0.000 0.290 17 F C 2.329 178.240 175.800 0.184 0.000 1.080 17 F CA 0.340 58.388 58.000 0.079 0.000 1.318 17 F CB -0.289 38.759 39.000 0.080 0.000 1.063 17 F HN 0.020 nan 8.300 nan 0.000 0.498 18 F N 0.512 120.681 119.950 0.365 0.000 2.161 18 F HA -0.271 4.256 4.527 0.000 0.000 0.300 18 F C 1.786 177.967 175.800 0.635 0.000 1.089 18 F CA 1.450 59.764 58.000 0.524 0.000 1.282 18 F CB -0.566 38.624 39.000 0.316 0.000 1.010 18 F HN -0.127 nan 8.300 nan 0.000 0.485 19 F N 0.257 120.297 119.950 0.149 0.000 2.407 19 F HA 0.140 4.667 4.527 0.000 0.000 0.299 19 F C 2.409 178.199 175.800 -0.016 0.000 1.097 19 F CA 0.547 58.521 58.000 -0.043 0.000 1.422 19 F CB -1.415 37.587 39.000 0.004 0.000 1.067 19 F HN 0.110 nan 8.300 nan 0.000 0.539 20 A N -0.853 122.063 122.820 0.159 0.000 2.220 20 A HA 0.240 4.560 4.320 0.000 0.000 0.211 20 A C 1.701 179.177 177.584 -0.181 0.000 1.176 20 A CA 0.229 52.276 52.037 0.017 0.000 0.834 20 A CB -0.535 18.485 19.000 0.032 0.000 0.868 20 A HN 0.285 nan 8.150 nan 0.000 0.488 21 I N -2.271 118.041 120.570 -0.429 0.000 4.018 21 I HA 0.234 4.404 4.170 0.000 0.000 0.337 21 I C 0.578 175.879 176.117 -1.359 0.000 1.327 21 I CA 0.407 61.182 61.300 -0.875 0.000 1.100 21 I CB 0.276 37.615 38.000 -1.102 0.000 1.025 21 I HN 0.241 nan 8.210 nan 0.000 0.396 22 F N -1.380 118.534 119.950 -0.060 0.000 2.839 22 F HA 0.267 4.794 4.527 0.000 0.000 0.355 22 F C 0.995 176.832 175.800 0.062 0.000 0.904 22 F CA -0.252 57.719 58.000 -0.047 0.000 1.098 22 F CB 0.092 38.976 39.000 -0.193 0.000 0.982 22 F HN -0.198 nan 8.300 nan 0.000 0.600 23 F N 2.469 122.348 119.950 -0.119 0.000 2.708 23 F HA 0.298 4.825 4.527 0.000 0.000 0.300 23 F C 1.056 176.792 175.800 -0.107 0.000 1.118 23 F CA -1.182 56.741 58.000 -0.128 0.000 1.307 23 F CB -0.342 38.520 39.000 -0.230 0.000 0.986 23 F HN -0.195 nan 8.300 nan 0.000 0.522 24 R N 1.300 121.812 120.500 0.020 0.000 2.640 24 R HA 0.094 4.434 4.340 0.000 0.000 0.270 24 R C -0.128 176.150 176.300 -0.036 0.000 1.024 24 R CA -0.152 55.933 56.100 -0.026 0.000 1.085 24 R CB -0.029 30.221 30.300 -0.082 0.000 0.963 24 R HN 0.437 nan 8.270 nan 0.000 0.426 25 E N 3.426 123.610 120.200 -0.027 0.000 2.001 25 E HA 0.263 4.613 4.350 0.000 0.000 0.279 25 E C -2.032 174.543 176.600 -0.040 0.000 1.045 25 E CA -2.230 54.148 56.400 -0.037 0.000 0.833 25 E CB 0.412 30.099 29.700 -0.022 0.000 1.077 25 E HN 0.439 nan 8.360 nan 0.000 0.397 26 P HA -0.119 nan 4.420 nan 0.000 0.264 26 P C -2.235 175.044 177.300 -0.036 0.000 1.139 26 P CA -0.244 62.828 63.100 -0.045 0.000 0.754 26 P CB -0.073 31.599 31.700 -0.048 0.000 0.737 27 P HA 0.211 nan 4.420 nan 0.000 0.287 27 P C -0.370 176.915 177.300 -0.025 0.000 1.281 27 P CA -0.239 62.844 63.100 -0.028 0.000 0.781 27 P CB 0.931 32.613 31.700 -0.029 0.000 0.903 28 R N 3.366 123.853 120.500 -0.022 0.000 2.457 28 R HA 0.414 4.755 4.340 0.000 0.000 0.284 28 R C 0.324 176.613 176.300 -0.017 0.000 1.024 28 R CA -0.880 55.208 56.100 -0.020 0.000 1.025 28 R CB 0.873 31.162 30.300 -0.018 0.000 1.063 28 R HN 0.517 nan 8.270 nan 0.000 0.493 29 I N 0.267 120.827 120.570 -0.016 0.000 2.361 29 I HA 0.308 4.478 4.170 0.000 0.000 0.282 29 I C 0.138 176.248 176.117 -0.012 0.000 1.075 29 I CA -0.541 60.750 61.300 -0.014 0.000 1.205 29 I CB 0.169 38.160 38.000 -0.014 0.000 1.406 29 I HN 0.407 nan 8.210 nan 0.000 0.481 30 T N 0.000 114.547 114.554 -0.011 0.000 3.816 30 T HA 0.000 4.350 4.350 0.000 0.000 0.228 30 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 30 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658