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 2om0_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 0.000 175.844 175.800 0.074 0.000 0.967 1 F CA 0.000 58.030 58.000 0.049 0.000 1.383 1 F CB 0.000 39.015 39.000 0.025 0.000 1.145 2 V N 2.885 122.725 119.914 -0.122 0.000 2.252 2 V HA -0.338 3.782 4.120 0.000 0.000 0.249 2 V C 2.041 178.170 176.094 0.057 0.000 1.056 2 V CA 2.639 64.908 62.300 -0.051 0.000 1.022 2 V CB -1.041 30.789 31.823 0.012 0.000 0.641 2 V HN 0.530 nan 8.190 nan 0.000 0.445 3 N N 0.102 118.853 118.700 0.086 0.000 2.060 3 N HA -0.242 4.498 4.740 0.000 0.000 0.195 3 N C 1.920 177.471 175.510 0.068 0.000 1.028 3 N CA 1.836 54.930 53.050 0.072 0.000 0.861 3 N CB -0.459 38.069 38.487 0.068 0.000 1.029 3 N HN 0.630 nan 8.380 nan 0.000 0.428 4 Q N -0.704 119.147 119.800 0.085 0.000 2.119 4 Q HA -0.162 4.178 4.340 0.000 0.000 0.201 4 Q C 1.826 177.874 176.000 0.080 0.000 0.972 4 Q CA 1.195 57.048 55.803 0.083 0.000 0.847 4 Q CB -0.204 28.596 28.738 0.103 0.000 0.903 4 Q HN 0.561 nan 8.270 nan 0.000 0.433 5 H N 0.798 119.838 119.070 -0.051 0.000 2.353 5 H HA -0.072 4.484 4.556 -0.000 0.000 0.300 5 H C 1.799 177.109 175.328 -0.030 0.000 1.090 5 H CA 1.507 57.510 56.048 -0.074 0.000 1.327 5 H CB -0.068 29.587 29.762 -0.179 0.000 1.383 5 H HN 0.105 nan 8.280 nan 0.000 0.508 6 L N -1.066 120.145 121.223 -0.020 0.000 2.056 6 L HA -0.172 4.168 4.340 0.000 0.000 0.207 6 L C 2.955 179.868 176.870 0.072 0.000 1.078 6 L CA 1.045 55.877 54.840 -0.014 0.000 0.749 6 L CB -0.795 41.303 42.059 0.064 0.000 0.901 6 L HN 0.460 nan 8.230 nan 0.000 0.433 7 C N 0.915 120.249 119.300 0.057 0.000 2.413 7 C HA -0.141 4.319 4.460 0.000 0.000 0.277 7 C C 2.957 177.974 174.990 0.045 0.000 1.228 7 C CA 1.131 60.188 59.018 0.064 0.000 1.731 7 C CB -1.282 26.478 27.740 0.033 0.000 2.042 7 C HN 0.656 nan 8.230 nan 0.000 0.468 8 G N -0.652 108.148 108.800 -0.001 0.000 2.469 8 G HA2 -0.288 3.672 3.960 0.000 0.000 0.220 8 G HA3 -0.288 3.672 3.960 0.000 0.000 0.220 8 G C 1.922 176.679 174.900 -0.238 0.000 1.136 8 G CA 1.358 46.427 45.100 -0.051 0.000 0.759 8 G HN 0.618 nan 8.290 nan 0.000 0.562 9 S N -0.281 115.267 115.700 -0.254 0.000 2.359 9 S HA -0.168 4.302 4.470 0.000 0.000 0.224 9 S C 2.163 176.581 174.600 -0.304 0.000 1.035 9 S CA 1.528 59.534 58.200 -0.323 0.000 1.018 9 S CB -0.465 62.518 63.200 -0.362 0.000 0.876 9 S HN 0.633 nan 8.310 nan 0.000 0.448 10 H N 0.553 119.531 119.070 -0.155 0.000 2.389 10 H HA 0.047 4.603 4.556 0.000 0.000 0.299 10 H C 2.243 177.495 175.328 -0.127 0.000 1.081 10 H CA 1.353 57.331 56.048 -0.117 0.000 1.345 10 H CB -0.317 29.396 29.762 -0.081 0.000 1.393 10 H HN 0.360 nan 8.280 nan 0.000 0.520 11 L N 0.890 122.101 121.223 -0.020 0.000 2.042 11 L HA -0.172 4.168 4.340 0.000 0.000 0.210 11 L C 2.879 179.631 176.870 -0.197 0.000 1.076 11 L CA 1.270 56.068 54.840 -0.069 0.000 0.749 11 L CB -0.414 41.648 42.059 0.006 0.000 0.893 11 L HN 0.181 nan 8.230 nan 0.000 0.432 12 V N -2.944 116.788 119.914 -0.303 0.000 2.427 12 V HA -0.194 3.926 4.120 0.000 0.000 0.248 12 V C 2.326 178.244 176.094 -0.293 0.000 1.051 12 V CA 1.774 63.842 62.300 -0.386 0.000 1.048 12 V CB -0.583 31.038 31.823 -0.336 0.000 0.666 12 V HN 0.367 nan 8.190 nan 0.000 0.456 13 E N 1.715 121.805 120.200 -0.183 0.000 2.077 13 E HA -0.098 4.252 4.350 0.000 0.000 0.193 13 E C 2.130 178.709 176.600 -0.035 0.000 0.989 13 E CA 1.999 58.349 56.400 -0.083 0.000 0.800 13 E CB -0.721 28.922 29.700 -0.095 0.000 0.746 13 E HN 0.685 nan 8.360 nan 0.000 0.452 14 A N 0.442 123.214 122.820 -0.080 0.000 1.902 14 A HA -0.118 4.202 4.320 0.000 0.000 0.217 14 A C 2.334 179.839 177.584 -0.131 0.000 1.181 14 A CA 1.417 53.414 52.037 -0.068 0.000 0.623 14 A CB -0.776 18.194 19.000 -0.051 0.000 0.818 14 A HN 0.333 nan 8.150 nan 0.000 0.443 15 L N -2.073 118.980 121.223 -0.284 0.000 2.012 15 L HA -0.234 4.106 4.340 0.000 0.000 0.210 15 L C 2.594 179.230 176.870 -0.390 0.000 1.073 15 L CA 2.018 56.574 54.840 -0.475 0.000 0.748 15 L CB -0.796 40.653 42.059 -1.016 0.000 0.891 15 L HN 0.578 nan 8.230 nan 0.000 0.431 16 Y N 0.766 120.789 120.300 -0.463 0.000 2.102 16 Y HA -0.312 4.238 4.550 0.000 0.000 0.280 16 Y C 2.342 178.258 175.900 0.027 0.000 1.178 16 Y CA 1.803 59.904 58.100 0.003 0.000 1.146 16 Y CB -0.288 38.210 38.460 0.062 0.000 0.968 16 Y HN 0.010 nan 8.280 nan 0.000 0.504 17 L N -1.642 119.550 121.223 -0.052 0.000 2.072 17 L HA -0.142 4.198 4.340 0.000 0.000 0.205 17 L C 2.508 179.316 176.870 -0.103 0.000 1.079 17 L CA 0.999 55.780 54.840 -0.098 0.000 0.752 17 L CB -0.692 41.376 42.059 0.015 0.000 0.906 17 L HN 0.146 nan 8.230 nan 0.000 0.436 18 V N -0.977 118.892 119.914 -0.074 0.000 2.548 18 V HA -0.254 3.866 4.120 0.000 0.000 0.249 18 V C 2.258 178.328 176.094 -0.041 0.000 1.055 18 V CA 1.644 63.913 62.300 -0.051 0.000 1.065 18 V CB 0.216 32.016 31.823 -0.040 0.000 0.681 18 V HN 0.578 nan 8.190 nan 0.000 0.462 19 C N -0.067 119.214 119.300 -0.033 0.000 2.485 19 C HA 0.446 4.906 4.460 0.000 0.000 0.277 19 C C 1.886 176.870 174.990 -0.009 0.000 1.376 19 C CA 0.160 59.193 59.018 0.025 0.000 1.759 19 C CB -1.214 26.613 27.740 0.145 0.000 1.970 19 C HN 0.854 nan 8.230 nan 0.000 0.509 20 G N 1.069 109.814 108.800 -0.092 0.000 2.583 20 G HA2 -0.342 3.618 3.960 0.000 0.000 0.292 20 G HA3 -0.342 3.618 3.960 0.000 0.000 0.292 20 G C 0.602 175.455 174.900 -0.078 0.000 1.203 20 G CA 0.706 45.733 45.100 -0.121 0.000 0.987 20 G HN 0.474 nan 8.290 nan 0.000 0.554 21 E N 0.627 120.801 120.200 -0.044 0.000 2.347 21 E HA -0.008 4.342 4.350 0.000 0.000 0.196 21 E C 2.726 179.326 176.600 0.000 0.000 1.008 21 E CA 0.632 57.019 56.400 -0.021 0.000 0.852 21 E CB -0.034 29.656 29.700 -0.016 0.000 0.783 21 E HN 0.471 nan 8.360 nan 0.000 0.505 22 R N 0.335 120.843 120.500 0.013 0.000 2.120 22 R HA -0.028 4.312 4.340 0.000 0.000 0.234 22 R C 1.205 177.536 176.300 0.051 0.000 1.123 22 R CA 0.605 56.724 56.100 0.033 0.000 0.975 22 R CB -0.273 30.056 30.300 0.048 0.000 0.866 22 R HN 0.172 nan 8.270 nan 0.000 0.446 23 G N 0.320 109.169 108.800 0.081 0.000 2.750 23 G HA2 -0.259 3.701 3.960 0.000 0.000 0.228 23 G HA3 -0.259 3.701 3.960 0.000 0.000 0.228 23 G C -0.303 174.742 174.900 0.243 0.000 1.367 23 G CA -0.029 45.133 45.100 0.103 0.000 0.871 23 G HN 0.365 nan 8.290 nan 0.000 0.560 24 F N -3.643 116.378 119.950 0.118 0.000 2.741 24 F HA 0.802 5.329 4.527 -0.000 0.000 0.313 24 F C -1.253 174.707 175.800 0.266 0.000 1.153 24 F CA -1.924 56.175 58.000 0.164 0.000 0.931 24 F CB 1.394 40.485 39.000 0.152 0.000 1.335 24 F HN 0.922 nan 8.300 nan 0.000 0.460 25 F N 2.860 122.991 119.950 0.302 0.000 2.460 25 F HA 0.494 5.021 4.527 -0.000 0.000 0.341 25 F C -1.803 174.209 175.800 0.353 0.000 1.130 25 F CA -2.242 55.876 58.000 0.196 0.000 0.962 25 F CB 1.071 40.129 39.000 0.098 0.000 1.171 25 F HN 0.568 nan 8.300 nan 0.000 0.436 26 Y N 5.212 125.665 120.300 0.254 0.000 2.385 26 Y HA 0.483 5.033 4.550 0.000 0.000 0.341 26 Y C -0.621 175.105 175.900 -0.290 0.000 0.965 26 Y CA -0.363 57.755 58.100 0.030 0.000 1.180 26 Y CB 0.866 39.466 38.460 0.234 0.000 1.139 26 Y HN 0.560 nan 8.280 nan 0.000 0.502 27 T N 8.235 122.206 114.554 -0.971 0.000 3.068 27 T HA 0.198 4.548 4.350 0.000 0.000 0.364 27 T C -1.736 172.551 174.700 -0.689 0.000 1.161 27 T CA -0.972 60.639 62.100 -0.815 0.000 1.155 27 T CB 0.898 69.191 68.868 -0.958 0.000 1.060 27 T HN 0.530 nan 8.240 nan 0.000 0.513 28 P HA 0.043 nan 4.420 nan 0.000 0.231 28 P C 0.356 177.525 177.300 -0.218 0.000 1.158 28 P CA 0.525 63.339 63.100 -0.477 0.000 0.763 28 P CB 0.453 32.003 31.700 -0.250 0.000 0.805 29 K N 0.000 120.293 120.400 -0.178 0.000 0.000 29 K HA 0.000 4.320 4.320 0.000 0.000 0.000 29 K CA 0.000 56.233 56.287 -0.089 0.000 0.000 29 K CB 0.000 32.472 32.500 -0.047 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000