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_D 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 0.000 175.836 175.800 0.060 0.000 0.967 1 F CA 0.000 58.019 58.000 0.032 0.000 1.383 1 F CB 0.000 39.022 39.000 0.036 0.000 1.145 2 V N 1.980 122.014 119.914 0.201 0.000 2.407 2 V HA -0.312 3.808 4.120 0.000 0.000 0.248 2 V C 2.217 178.438 176.094 0.211 0.000 1.055 2 V CA 2.434 64.845 62.300 0.185 0.000 1.049 2 V CB -0.445 31.449 31.823 0.118 0.000 0.662 2 V HN 0.884 nan 8.190 nan 0.000 0.455 3 N N 0.866 119.677 118.700 0.184 0.000 2.104 3 N HA -0.294 4.446 4.740 0.000 0.000 0.190 3 N C 1.870 177.459 175.510 0.132 0.000 1.024 3 N CA 2.186 55.313 53.050 0.127 0.000 0.853 3 N CB -0.762 37.771 38.487 0.076 0.000 1.008 3 N HN 0.625 nan 8.380 nan 0.000 0.424 4 Q N -0.463 119.441 119.800 0.173 0.000 2.084 4 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 4 Q C 1.970 178.089 176.000 0.200 0.000 0.978 4 Q CA 1.446 57.351 55.803 0.170 0.000 0.844 4 Q CB -0.255 28.608 28.738 0.210 0.000 0.898 4 Q HN 0.625 nan 8.270 nan 0.000 0.426 5 H N 0.483 119.629 119.070 0.127 0.000 2.319 5 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 5 H C 1.922 177.297 175.328 0.078 0.000 1.092 5 H CA 2.108 58.214 56.048 0.098 0.000 1.302 5 H CB -0.263 29.545 29.762 0.078 0.000 1.373 5 H HN 0.224 nan 8.280 nan 0.000 0.497 6 L N -1.120 120.141 121.223 0.062 0.000 2.056 6 L HA -0.172 4.168 4.340 0.000 0.000 0.207 6 L C 3.002 179.938 176.870 0.110 0.000 1.078 6 L CA 1.085 55.947 54.840 0.035 0.000 0.749 6 L CB -0.803 41.319 42.059 0.106 0.000 0.901 6 L HN 0.462 nan 8.230 nan 0.000 0.433 7 C N 0.899 120.257 119.300 0.098 0.000 2.413 7 C HA -0.119 4.341 4.460 0.000 0.000 0.276 7 C C 2.938 177.970 174.990 0.070 0.000 1.236 7 C CA 1.067 60.142 59.018 0.094 0.000 1.735 7 C CB -1.265 26.511 27.740 0.059 0.000 2.031 7 C HN 0.642 nan 8.230 nan 0.000 0.474 8 G N -0.628 108.192 108.800 0.033 0.000 2.442 8 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 8 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 8 G C 1.934 176.696 174.900 -0.230 0.000 1.141 8 G CA 1.313 46.388 45.100 -0.042 0.000 0.763 8 G HN 0.630 nan 8.290 nan 0.000 0.554 9 S N -0.355 115.203 115.700 -0.236 0.000 2.368 9 S HA -0.150 4.320 4.470 0.000 0.000 0.225 9 S C 2.156 176.563 174.600 -0.322 0.000 1.030 9 S CA 1.442 59.449 58.200 -0.322 0.000 0.999 9 S CB -0.457 62.522 63.200 -0.368 0.000 0.844 9 S HN 0.601 nan 8.310 nan 0.000 0.459 10 H N 0.774 119.758 119.070 -0.143 0.000 2.363 10 H HA 0.072 4.628 4.556 0.000 0.000 0.301 10 H C 2.259 177.511 175.328 -0.128 0.000 1.074 10 H CA 1.408 57.390 56.048 -0.110 0.000 1.354 10 H CB -0.414 29.303 29.762 -0.075 0.000 1.397 10 H HN 0.360 nan 8.280 nan 0.000 0.516 11 L N 0.832 122.041 121.223 -0.025 0.000 1.990 11 L HA -0.197 4.143 4.340 0.000 0.000 0.213 11 L C 2.879 179.609 176.870 -0.234 0.000 1.072 11 L CA 1.618 56.403 54.840 -0.093 0.000 0.755 11 L CB -0.541 41.498 42.059 -0.034 0.000 0.889 11 L HN 0.186 nan 8.230 nan 0.000 0.432 12 V N -2.917 116.788 119.914 -0.349 0.000 2.515 12 V HA -0.203 3.917 4.120 0.000 0.000 0.250 12 V C 2.328 178.241 176.094 -0.301 0.000 1.058 12 V CA 1.856 63.893 62.300 -0.438 0.000 1.064 12 V CB -0.638 30.982 31.823 -0.340 0.000 0.675 12 V HN 0.379 nan 8.190 nan 0.000 0.461 13 E N 1.706 121.796 120.200 -0.183 0.000 2.106 13 E HA -0.072 4.279 4.350 0.000 0.000 0.192 13 E C 2.104 178.686 176.600 -0.031 0.000 0.984 13 E CA 1.874 58.230 56.400 -0.073 0.000 0.806 13 E CB -0.654 28.995 29.700 -0.085 0.000 0.750 13 E HN 0.685 nan 8.360 nan 0.000 0.458 14 A N 0.346 123.115 122.820 -0.084 0.000 1.898 14 A HA -0.079 4.241 4.320 0.000 0.000 0.216 14 A C 2.303 179.807 177.584 -0.132 0.000 1.181 14 A CA 1.243 53.239 52.037 -0.070 0.000 0.620 14 A CB -0.689 18.279 19.000 -0.055 0.000 0.819 14 A HN 0.327 nan 8.150 nan 0.000 0.442 15 L N -1.977 119.070 121.223 -0.294 0.000 2.046 15 L HA -0.221 4.119 4.340 0.000 0.000 0.208 15 L C 2.577 179.246 176.870 -0.335 0.000 1.077 15 L CA 1.854 56.419 54.840 -0.458 0.000 0.747 15 L CB -0.734 40.708 42.059 -1.030 0.000 0.896 15 L HN 0.578 nan 8.230 nan 0.000 0.432 16 Y N 0.850 120.922 120.300 -0.379 0.000 2.114 16 Y HA -0.305 4.245 4.550 -0.000 0.000 0.282 16 Y C 2.315 178.242 175.900 0.045 0.000 1.165 16 Y CA 1.764 59.896 58.100 0.053 0.000 1.148 16 Y CB -0.286 38.227 38.460 0.089 0.000 0.972 16 Y HN 0.010 nan 8.280 nan 0.000 0.504 17 L N -1.702 119.478 121.223 -0.071 0.000 2.072 17 L HA -0.161 4.180 4.340 0.000 0.000 0.205 17 L C 2.381 179.184 176.870 -0.111 0.000 1.079 17 L CA 0.878 55.643 54.840 -0.126 0.000 0.752 17 L CB -0.686 41.365 42.059 -0.012 0.000 0.906 17 L HN 0.084 nan 8.230 nan 0.000 0.436 18 V N -0.854 119.014 119.914 -0.075 0.000 2.379 18 V HA -0.273 3.847 4.120 0.000 0.000 0.245 18 V C 2.448 178.521 176.094 -0.035 0.000 1.044 18 V CA 1.705 63.975 62.300 -0.049 0.000 1.036 18 V CB -0.151 31.646 31.823 -0.043 0.000 0.664 18 V HN 0.557 nan 8.190 nan 0.000 0.453 19 C N -0.365 118.925 119.300 -0.016 0.000 2.446 19 C HA 0.338 4.798 4.460 0.000 0.000 0.279 19 C C 1.959 176.953 174.990 0.006 0.000 1.366 19 C CA 0.107 59.151 59.018 0.043 0.000 1.763 19 C CB -1.476 26.369 27.740 0.174 0.000 1.929 19 C HN 0.825 nan 8.230 nan 0.000 0.509 20 G N 0.988 109.744 108.800 -0.073 0.000 2.596 20 G HA2 -0.352 3.608 3.960 0.000 0.000 0.295 20 G HA3 -0.352 3.608 3.960 0.000 0.000 0.295 20 G C 0.629 175.492 174.900 -0.062 0.000 1.240 20 G CA 0.707 45.743 45.100 -0.107 0.000 0.985 20 G HN 0.478 nan 8.290 nan 0.000 0.555 21 E N 0.555 120.733 120.200 -0.036 0.000 2.267 21 E HA -0.103 4.247 4.350 0.000 0.000 0.197 21 E C 2.720 179.325 176.600 0.009 0.000 0.998 21 E CA 1.020 57.413 56.400 -0.012 0.000 0.830 21 E CB -0.089 29.606 29.700 -0.009 0.000 0.751 21 E HN 0.486 nan 8.360 nan 0.000 0.491 22 R N 0.198 120.711 120.500 0.022 0.000 2.120 22 R HA -0.026 4.314 4.340 0.000 0.000 0.234 22 R C 1.273 177.608 176.300 0.058 0.000 1.123 22 R CA 0.573 56.697 56.100 0.040 0.000 0.975 22 R CB -0.310 30.025 30.300 0.057 0.000 0.866 22 R HN 0.192 nan 8.270 nan 0.000 0.446 23 G N 0.338 109.193 108.800 0.092 0.000 2.698 23 G HA2 -0.270 3.690 3.960 0.000 0.000 0.233 23 G HA3 -0.270 3.690 3.960 0.000 0.000 0.233 23 G C -0.265 174.782 174.900 0.243 0.000 1.352 23 G CA 0.019 45.185 45.100 0.111 0.000 0.879 23 G HN 0.371 nan 8.290 nan 0.000 0.567 24 F N -3.806 116.223 119.950 0.131 0.000 2.779 24 F HA 0.803 5.330 4.527 -0.000 0.000 0.316 24 F C -1.214 174.754 175.800 0.280 0.000 1.164 24 F CA -1.851 56.255 58.000 0.176 0.000 0.924 24 F CB 1.449 40.545 39.000 0.161 0.000 1.348 24 F HN 0.937 nan 8.300 nan 0.000 0.467 25 F N 2.799 122.945 119.950 0.328 0.000 2.500 25 F HA 0.468 4.995 4.527 -0.000 0.000 0.349 25 F C -1.811 174.205 175.800 0.359 0.000 1.127 25 F CA -2.073 56.051 58.000 0.206 0.000 0.998 25 F CB 0.920 39.985 39.000 0.109 0.000 1.237 25 F HN 0.562 nan 8.300 nan 0.000 0.439 26 Y N 5.541 125.958 120.300 0.196 0.000 2.425 26 Y HA 0.472 5.022 4.550 0.000 0.000 0.347 26 Y C -0.288 175.435 175.900 -0.294 0.000 0.976 26 Y CA -0.482 57.631 58.100 0.022 0.000 1.190 26 Y CB 0.716 39.322 38.460 0.243 0.000 1.136 26 Y HN 0.609 nan 8.280 nan 0.000 0.517 27 T N 5.715 119.703 114.554 -0.943 0.000 3.077 27 T HA 0.273 4.623 4.350 0.000 0.000 0.359 27 T C -1.963 172.331 174.700 -0.677 0.000 1.108 27 T CA -1.309 60.302 62.100 -0.815 0.000 1.170 27 T CB 1.123 69.449 68.868 -0.904 0.000 1.045 27 T HN 0.517 nan 8.240 nan 0.000 0.505 28 P HA 0.087 nan 4.420 nan 0.000 0.224 28 P C 0.545 177.727 177.300 -0.197 0.000 1.157 28 P CA 0.296 63.135 63.100 -0.435 0.000 0.799 28 P CB 0.328 31.845 31.700 -0.305 0.000 0.809 29 K N 0.000 120.304 120.400 -0.160 0.000 0.000 29 K HA 0.000 4.320 4.320 0.000 0.000 0.000 29 K CA 0.000 56.240 56.287 -0.078 0.000 0.000 29 K CB 0.000 32.475 32.500 -0.042 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000