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 1wo7_1_A DATA FIRST_RESID 1 DATA SEQUENCE FVSTCYLPKC AAAANVAAHI THCYK 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 F HA 0.000 4.578 4.527 0.086 0.000 0.279 1 F C 0.000 175.546 175.800 -0.423 0.000 0.967 1 F CA 0.000 58.016 58.000 0.026 0.000 1.383 1 F CB 0.000 38.992 39.000 -0.012 0.000 1.145 2 V N 3.871 123.557 119.914 -0.380 0.000 2.469 2 V HA -0.322 2.900 4.120 -1.498 0.000 0.251 2 V C 0.744 176.644 176.094 -0.323 0.000 1.064 2 V CA 2.641 64.562 62.300 -0.631 0.000 1.066 2 V CB 0.183 31.883 31.823 -0.205 0.000 0.667 2 V HN 0.255 8.351 8.190 -0.156 0.000 0.461 3 S N -0.478 115.170 115.700 -0.087 0.000 2.402 3 S HA -0.178 4.263 4.470 -0.048 0.000 0.229 3 S C 0.517 175.088 174.600 -0.047 0.000 1.021 3 S CA 2.704 60.889 58.200 -0.026 0.000 0.974 3 S CB -0.179 63.058 63.200 0.062 0.000 0.800 3 S HN 0.183 8.483 8.310 0.025 0.025 0.484 4 T N -1.512 113.016 114.554 -0.043 0.000 3.243 4 T HA 0.167 4.505 4.350 -0.020 0.000 0.264 4 T C -0.046 174.636 174.700 -0.029 0.000 1.000 4 T CA -1.526 60.562 62.100 -0.020 0.000 0.901 4 T CB 0.027 68.904 68.868 0.015 0.000 1.083 4 T HN -0.535 7.559 8.240 -0.012 0.139 0.559 5 C N 2.349 121.543 119.300 -0.178 0.000 2.700 5 C HA -0.079 4.366 4.460 -0.024 0.000 0.397 5 C C 1.056 176.043 174.990 -0.005 0.000 1.301 5 C CA 1.045 59.962 59.018 -0.169 0.000 2.219 5 C CB 0.472 27.989 27.740 -0.372 0.000 2.699 5 C HN -0.448 7.465 8.230 -0.240 0.173 0.669 6 Y N 2.963 123.307 120.300 0.072 0.000 2.301 6 Y HA 0.139 4.712 4.550 0.039 0.000 0.295 6 Y C -0.376 175.558 175.900 0.057 0.000 1.126 6 Y CA 0.209 58.344 58.100 0.059 0.000 1.154 6 Y CB -0.202 38.300 38.460 0.070 0.000 1.075 6 Y HN 0.403 8.619 8.280 -0.106 0.000 0.534 7 L N -1.616 119.253 121.223 -0.590 0.000 2.357 7 L HA 0.547 4.870 4.340 -0.028 0.000 0.273 7 L C -2.079 174.689 176.870 -0.168 0.000 1.080 7 L CA -2.559 52.121 54.840 -0.267 0.000 0.803 7 L CB -0.764 41.099 42.059 -0.325 0.000 1.174 7 L HN -0.676 6.595 8.230 -1.599 0.000 0.443 8 P HA 0.123 4.511 4.420 -0.052 0.000 0.289 8 P C -0.054 177.220 177.300 -0.044 0.000 1.299 8 P CA -0.856 62.216 63.100 -0.048 0.000 0.766 8 P CB 0.943 32.630 31.700 -0.023 0.000 1.226 9 K N -5.232 115.149 120.400 -0.031 0.000 3.071 9 K HA -0.284 4.023 4.320 -0.021 0.000 0.265 9 K C -0.821 175.774 176.600 -0.009 0.000 1.060 9 K CA 1.100 57.372 56.287 -0.025 0.000 0.767 9 K CB -2.327 30.152 32.500 -0.035 0.000 1.241 9 K HN 0.319 8.552 8.250 -0.028 0.000 0.486 10 C N -2.928 116.374 119.300 0.002 0.000 2.553 10 C HA 0.029 4.561 4.460 0.119 0.000 0.447 10 C C -0.504 174.498 174.990 0.021 0.000 1.351 10 C CA 0.445 59.497 59.018 0.057 0.000 2.354 10 C CB 0.761 28.540 27.740 0.065 0.000 2.905 10 C HN 0.122 8.327 8.230 -0.021 0.013 0.554 11 A N -0.004 122.803 122.820 -0.022 0.000 2.415 11 A HA 0.061 4.364 4.320 -0.027 0.000 0.309 11 A C -0.713 176.862 177.584 -0.015 0.000 1.356 11 A CA 0.293 52.312 52.037 -0.029 0.000 0.998 11 A CB -0.491 18.480 19.000 -0.048 0.000 1.145 11 A HN -0.117 8.012 8.150 -0.034 0.000 0.545 12 A N 3.452 126.268 122.820 -0.007 0.000 2.070 12 A HA 0.173 4.488 4.320 -0.008 0.000 0.202 12 A C -0.121 177.459 177.584 -0.007 0.000 1.277 12 A CA 1.339 53.372 52.037 -0.006 0.000 0.872 12 A CB 0.953 19.952 19.000 -0.002 0.000 0.933 12 A HN 0.407 8.555 8.150 -0.004 0.000 0.475 13 A N -2.448 120.367 122.820 -0.008 0.000 2.579 13 A HA 0.063 4.379 4.320 -0.007 0.000 0.254 13 A C -1.127 176.451 177.584 -0.011 0.000 0.873 13 A CA -0.045 51.986 52.037 -0.008 0.000 1.106 13 A CB 0.508 19.504 19.000 -0.007 0.000 1.222 13 A HN -0.382 7.763 8.150 -0.008 0.000 0.470 14 A N -1.874 120.938 122.820 -0.014 0.000 2.832 14 A HA -0.367 3.941 4.320 -0.020 0.000 0.280 14 A C -1.350 176.218 177.584 -0.027 0.000 1.464 14 A CA 0.602 52.629 52.037 -0.016 0.000 0.804 14 A CB -1.207 17.789 19.000 -0.005 0.000 1.020 14 A HN -0.081 8.060 8.150 -0.015 0.000 0.563 15 N N -2.554 116.129 118.700 -0.027 0.000 2.408 15 N HA -0.041 4.673 4.740 -0.043 0.000 0.257 15 N C 0.092 175.573 175.510 -0.047 0.000 1.064 15 N CA -0.066 52.963 53.050 -0.036 0.000 0.952 15 N CB 0.687 39.161 38.487 -0.022 0.000 1.093 15 N HN -0.412 7.931 8.380 -0.020 0.025 0.490 16 V N 6.056 125.915 119.914 -0.092 0.000 2.379 16 V HA -0.334 3.734 4.120 -0.086 0.000 0.245 16 V C 0.658 176.698 176.094 -0.091 0.000 1.044 16 V CA 3.115 65.338 62.300 -0.127 0.000 1.036 16 V CB 0.235 31.880 31.823 -0.297 0.000 0.664 16 V HN 0.419 8.548 8.190 -0.102 0.000 0.453 17 A N -0.455 122.307 122.820 -0.097 0.000 1.883 17 A HA -0.318 3.930 4.320 -0.121 0.000 0.217 17 A C 1.393 178.917 177.584 -0.100 0.000 1.186 17 A CA 3.266 55.245 52.037 -0.097 0.000 0.624 17 A CB -1.143 17.817 19.000 -0.066 0.000 0.822 17 A HN 0.039 8.134 8.150 -0.092 0.000 0.444 18 A N -5.178 117.610 122.820 -0.053 0.000 2.076 18 A HA -0.267 4.046 4.320 -0.013 0.000 0.220 18 A C 0.246 177.798 177.584 -0.052 0.000 1.160 18 A CA 2.369 54.394 52.037 -0.020 0.000 0.653 18 A CB -0.942 18.066 19.000 0.014 0.000 0.801 18 A HN 0.405 8.530 8.150 -0.041 0.000 0.455 19 H N -0.645 118.296 119.070 -0.215 0.000 2.284 19 H HA -0.041 4.290 4.556 -0.375 0.000 0.314 19 H C 2.082 177.072 175.328 -0.563 0.000 1.058 19 H CA 2.344 58.181 56.048 -0.352 0.000 1.394 19 H CB 0.676 30.304 29.762 -0.223 0.000 1.431 19 H HN -0.672 7.413 8.280 -0.018 0.185 0.537 20 I N -0.997 119.074 120.570 -0.832 0.000 2.567 20 I HA -0.291 3.349 4.170 -1.154 -0.162 0.257 20 I C 1.104 176.731 176.117 -0.816 0.000 1.184 20 I CA 2.416 63.194 61.300 -0.869 0.000 1.451 20 I CB 0.083 37.815 38.000 -0.446 0.000 1.089 20 I HN -0.096 7.863 8.210 -0.418 0.000 0.441 21 T N -1.255 112.979 114.554 -0.533 0.000 2.653 21 T HA -0.361 3.858 4.350 -0.218 0.000 0.268 21 T C 1.108 175.588 174.700 -0.367 0.000 1.035 21 T CA 2.825 64.732 62.100 -0.321 0.000 1.154 21 T CB 0.265 69.058 68.868 -0.125 0.000 0.862 21 T HN -0.139 7.791 8.240 -0.439 0.048 0.441 22 H N -4.653 114.204 119.070 -0.355 0.000 2.681 22 H HA 0.159 4.618 4.556 -0.161 0.000 0.268 22 H C -0.039 175.083 175.328 -0.343 0.000 0.967 22 H CA 0.405 56.301 56.048 -0.253 0.000 1.233 22 H CB 1.245 30.940 29.762 -0.112 0.000 1.445 22 H HN -0.554 7.218 8.280 -0.846 0.000 0.494 23 C N 3.063 121.851 119.300 -0.853 0.000 2.566 23 C HA -0.022 4.439 4.460 0.001 0.000 0.393 23 C C -1.236 173.420 174.990 -0.557 0.000 1.309 23 C CA 2.098 60.834 59.018 -0.470 0.000 1.801 23 C CB -2.028 25.341 27.740 -0.618 0.000 2.493 23 C HN -0.234 7.173 8.230 -1.370 0.000 0.575 24 Y N 4.360 124.682 120.300 0.037 0.000 2.805 24 Y HA 0.055 4.586 4.550 -0.032 0.000 0.323 24 Y C -1.064 174.848 175.900 0.019 0.000 1.279 24 Y CA -1.379 56.723 58.100 0.004 0.000 1.103 24 Y CB 2.764 41.222 38.460 -0.002 0.000 1.324 24 Y HN 0.012 8.398 8.280 0.176 0.000 0.498 25 K N 0.000 120.531 120.400 0.218 0.000 0.000 25 K HA 0.000 4.359 4.320 0.065 0.000 0.000 25 K CA 0.000 56.339 56.287 0.087 0.000 0.000 25 K CB 0.000 32.536 32.500 0.060 0.000 0.000 25 K HN 0.000 8.411 8.250 0.269 0.000 0.000