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 2om1_1_F DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK 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 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.848 175.800 0.080 0.000 0.967 1 F CA 0.000 58.031 58.000 0.051 0.000 1.383 1 F CB 0.000 39.017 39.000 0.028 0.000 1.145 2 V N 1.966 122.059 119.914 0.299 0.000 2.230 2 V HA -0.451 3.669 4.120 0.000 0.000 0.256 2 V C 1.696 177.902 176.094 0.186 0.000 1.064 2 V CA 2.937 65.367 62.300 0.216 0.000 1.050 2 V CB -1.494 30.424 31.823 0.158 0.000 0.666 2 V HN 0.520 nan 8.190 nan 0.000 0.457 3 N N -0.427 118.346 118.700 0.122 0.000 2.049 3 N HA -0.306 4.434 4.740 0.000 0.000 0.198 3 N C 1.964 177.497 175.510 0.038 0.000 1.030 3 N CA 1.910 54.990 53.050 0.051 0.000 0.870 3 N CB -0.265 38.215 38.487 -0.012 0.000 1.045 3 N HN 0.648 nan 8.380 nan 0.000 0.434 4 Q N -0.446 119.364 119.800 0.017 0.000 2.119 4 Q HA -0.194 4.146 4.340 0.000 0.000 0.201 4 Q C 1.890 177.955 176.000 0.107 0.000 0.972 4 Q CA 1.171 56.991 55.803 0.028 0.000 0.847 4 Q CB -0.144 28.587 28.738 -0.010 0.000 0.903 4 Q HN 0.533 nan 8.270 nan 0.000 0.433 5 H N 0.968 120.074 119.070 0.060 0.000 2.319 5 H HA -0.097 4.459 4.556 0.000 0.000 0.299 5 H C 1.829 177.189 175.328 0.054 0.000 1.092 5 H CA 1.646 57.734 56.048 0.067 0.000 1.302 5 H CB -0.152 29.652 29.762 0.070 0.000 1.373 5 H HN 0.105 nan 8.280 nan 0.000 0.497 6 L N -1.100 120.138 121.223 0.024 0.000 2.056 6 L HA -0.167 4.173 4.340 0.000 0.000 0.207 6 L C 2.996 179.910 176.870 0.073 0.000 1.078 6 L CA 1.026 55.865 54.840 -0.002 0.000 0.749 6 L CB -0.770 41.343 42.059 0.091 0.000 0.901 6 L HN 0.457 nan 8.230 nan 0.000 0.433 7 C N 0.873 120.215 119.300 0.069 0.000 2.398 7 C HA -0.164 4.296 4.460 0.000 0.000 0.276 7 C C 2.931 177.949 174.990 0.046 0.000 1.222 7 C CA 1.204 60.264 59.018 0.070 0.000 1.746 7 C CB -1.288 26.465 27.740 0.021 0.000 2.039 7 C HN 0.658 nan 8.230 nan 0.000 0.470 8 G N -0.779 108.022 108.800 0.001 0.000 2.442 8 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 8 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 8 G C 1.914 176.677 174.900 -0.229 0.000 1.141 8 G CA 1.295 46.368 45.100 -0.045 0.000 0.763 8 G HN 0.639 nan 8.290 nan 0.000 0.554 9 S N -0.185 115.367 115.700 -0.246 0.000 2.370 9 S HA -0.169 4.301 4.470 0.000 0.000 0.226 9 S C 2.168 176.585 174.600 -0.305 0.000 1.033 9 S CA 1.517 59.527 58.200 -0.317 0.000 1.011 9 S CB -0.504 62.478 63.200 -0.364 0.000 0.852 9 S HN 0.600 nan 8.310 nan 0.000 0.457 10 H N 0.703 119.683 119.070 -0.149 0.000 2.389 10 H HA 0.064 4.620 4.556 0.000 0.000 0.299 10 H C 2.242 177.491 175.328 -0.131 0.000 1.081 10 H CA 1.407 57.386 56.048 -0.116 0.000 1.345 10 H CB -0.333 29.380 29.762 -0.082 0.000 1.393 10 H HN 0.371 nan 8.280 nan 0.000 0.520 11 L N 0.832 122.037 121.223 -0.030 0.000 2.012 11 L HA -0.173 4.167 4.340 0.000 0.000 0.210 11 L C 2.891 179.626 176.870 -0.224 0.000 1.073 11 L CA 1.324 56.112 54.840 -0.087 0.000 0.748 11 L CB -0.452 41.596 42.059 -0.019 0.000 0.891 11 L HN 0.175 nan 8.230 nan 0.000 0.431 12 V N -2.631 117.077 119.914 -0.343 0.000 2.407 12 V HA -0.228 3.892 4.120 0.000 0.000 0.248 12 V C 2.323 178.233 176.094 -0.308 0.000 1.055 12 V CA 1.948 63.990 62.300 -0.430 0.000 1.049 12 V CB -0.618 30.980 31.823 -0.375 0.000 0.662 12 V HN 0.391 nan 8.190 nan 0.000 0.455 13 E N 1.610 121.698 120.200 -0.188 0.000 2.072 13 E HA -0.069 4.281 4.350 0.000 0.000 0.191 13 E C 2.133 178.711 176.600 -0.036 0.000 0.985 13 E CA 1.908 58.258 56.400 -0.084 0.000 0.801 13 E CB -0.712 28.937 29.700 -0.085 0.000 0.750 13 E HN 0.696 nan 8.360 nan 0.000 0.452 14 A N 0.383 123.154 122.820 -0.081 0.000 1.898 14 A HA -0.100 4.220 4.320 0.000 0.000 0.216 14 A C 2.303 179.812 177.584 -0.123 0.000 1.181 14 A CA 1.283 53.280 52.037 -0.066 0.000 0.620 14 A CB -0.688 18.280 19.000 -0.055 0.000 0.819 14 A HN 0.332 nan 8.150 nan 0.000 0.442 15 L N -2.063 118.992 121.223 -0.279 0.000 2.017 15 L HA -0.213 4.127 4.340 0.000 0.000 0.208 15 L C 2.591 179.272 176.870 -0.316 0.000 1.073 15 L CA 1.912 56.488 54.840 -0.440 0.000 0.745 15 L CB -0.734 40.716 42.059 -1.016 0.000 0.894 15 L HN 0.591 nan 8.230 nan 0.000 0.432 16 Y N 0.816 120.884 120.300 -0.387 0.000 2.114 16 Y HA -0.295 4.255 4.550 0.000 0.000 0.282 16 Y C 2.328 178.255 175.900 0.045 0.000 1.165 16 Y CA 1.728 59.862 58.100 0.056 0.000 1.148 16 Y CB -0.253 38.269 38.460 0.103 0.000 0.972 16 Y HN 0.003 nan 8.280 nan 0.000 0.504 17 L N -1.437 119.775 121.223 -0.018 0.000 2.072 17 L HA -0.151 4.189 4.340 0.000 0.000 0.205 17 L C 2.524 179.338 176.870 -0.093 0.000 1.079 17 L CA 1.156 55.947 54.840 -0.082 0.000 0.752 17 L CB -0.779 41.291 42.059 0.018 0.000 0.906 17 L HN 0.181 nan 8.230 nan 0.000 0.436 18 V N -0.947 118.929 119.914 -0.064 0.000 2.591 18 V HA -0.229 3.891 4.120 0.000 0.000 0.249 18 V C 2.284 178.357 176.094 -0.034 0.000 1.053 18 V CA 1.539 63.813 62.300 -0.045 0.000 1.068 18 V CB 0.196 31.998 31.823 -0.034 0.000 0.689 18 V HN 0.578 nan 8.190 nan 0.000 0.462 19 C N 0.387 119.674 119.300 -0.021 0.000 2.468 19 C HA 0.377 4.838 4.460 0.000 0.000 0.277 19 C C 2.004 176.990 174.990 -0.006 0.000 1.400 19 C CA 0.178 59.216 59.018 0.033 0.000 1.770 19 C CB -1.483 26.351 27.740 0.155 0.000 1.905 19 C HN 0.857 nan 8.230 nan 0.000 0.519 20 G N 1.050 109.797 108.800 -0.089 0.000 2.651 20 G HA2 -0.371 3.589 3.960 0.000 0.000 0.315 20 G HA3 -0.371 3.589 3.960 0.000 0.000 0.315 20 G C 0.728 175.577 174.900 -0.085 0.000 1.258 20 G CA 0.825 45.849 45.100 -0.127 0.000 1.002 20 G HN 0.476 nan 8.290 nan 0.000 0.551 21 E N 0.622 120.793 120.200 -0.049 0.000 2.268 21 E HA -0.073 4.277 4.350 0.000 0.000 0.195 21 E C 2.779 179.377 176.600 -0.003 0.000 0.995 21 E CA 0.875 57.261 56.400 -0.025 0.000 0.836 21 E CB -0.080 29.609 29.700 -0.018 0.000 0.763 21 E HN 0.496 nan 8.360 nan 0.000 0.491 22 R N 0.224 120.730 120.500 0.011 0.000 2.120 22 R HA -0.041 4.299 4.340 0.000 0.000 0.234 22 R C 1.302 177.629 176.300 0.045 0.000 1.123 22 R CA 0.571 56.689 56.100 0.031 0.000 0.975 22 R CB -0.370 29.959 30.300 0.048 0.000 0.866 22 R HN 0.175 nan 8.270 nan 0.000 0.446 23 G N 0.431 109.274 108.800 0.071 0.000 2.697 23 G HA2 -0.272 3.688 3.960 0.000 0.000 0.240 23 G HA3 -0.272 3.688 3.960 0.000 0.000 0.240 23 G C -0.235 174.800 174.900 0.226 0.000 1.346 23 G CA 0.052 45.208 45.100 0.093 0.000 0.887 23 G HN 0.377 nan 8.290 nan 0.000 0.569 24 F N -3.653 116.371 119.950 0.123 0.000 2.745 24 F HA 0.826 5.353 4.527 0.000 0.000 0.316 24 F C -1.204 174.760 175.800 0.272 0.000 1.155 24 F CA -1.915 56.186 58.000 0.168 0.000 0.937 24 F CB 1.434 40.527 39.000 0.156 0.000 1.361 24 F HN 0.910 nan 8.300 nan 0.000 0.472 25 F N 2.577 122.713 119.950 0.310 0.000 2.477 25 F HA 0.512 5.039 4.527 0.000 0.000 0.335 25 F C -1.910 174.117 175.800 0.379 0.000 1.130 25 F CA -2.194 55.930 58.000 0.207 0.000 0.948 25 F CB 1.237 40.299 39.000 0.103 0.000 1.154 25 F HN 0.561 nan 8.300 nan 0.000 0.439 26 Y N 5.062 125.485 120.300 0.205 0.000 2.369 26 Y HA 0.516 5.066 4.550 0.000 0.000 0.337 26 Y C -0.740 174.971 175.900 -0.315 0.000 0.961 26 Y CA -0.426 57.678 58.100 0.007 0.000 1.186 26 Y CB 1.074 39.684 38.460 0.250 0.000 1.139 26 Y HN 0.561 nan 8.280 nan 0.000 0.494 27 T N 8.343 122.305 114.554 -0.986 0.000 3.068 27 T HA 0.244 4.594 4.350 0.000 0.000 0.364 27 T C -2.811 171.470 174.700 -0.699 0.000 1.161 27 T CA -1.248 60.362 62.100 -0.817 0.000 1.155 27 T CB 0.552 68.890 68.868 -0.884 0.000 1.060 27 T HN 0.452 nan 8.240 nan 0.000 0.513 28 P HA 0.170 nan 4.420 nan 0.000 0.268 28 P C 0.350 177.519 177.300 -0.218 0.000 1.282 28 P CA -0.108 62.745 63.100 -0.412 0.000 0.880 28 P CB 0.285 31.856 31.700 -0.215 0.000 0.971 29 K N 0.000 120.284 120.400 -0.193 0.000 0.000 29 K HA 0.000 4.320 4.320 0.000 0.000 0.000 29 K CA 0.000 56.214 56.287 -0.122 0.000 0.000 29 K CB 0.000 32.459 32.500 -0.069 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000