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_b 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 0.000 175.839 175.800 0.064 0.000 0.967 1 F CA 0.000 58.020 58.000 0.033 0.000 1.383 1 F CB 0.000 39.016 39.000 0.026 0.000 1.145 2 V N 0.718 120.900 119.914 0.447 0.000 2.287 2 V HA -0.276 3.850 4.120 0.009 0.000 0.248 2 V C 1.955 178.282 176.094 0.387 0.000 1.053 2 V CA 2.501 64.995 62.300 0.324 0.000 1.027 2 V CB -0.933 31.000 31.823 0.183 0.000 0.646 2 V HN 0.793 nan 8.190 nan 0.000 0.447 3 N N 0.300 119.288 118.700 0.479 0.000 2.104 3 N HA -0.199 4.546 4.740 0.009 0.000 0.190 3 N C 1.916 177.640 175.510 0.357 0.000 1.024 3 N CA 1.544 54.822 53.050 0.380 0.000 0.853 3 N CB -0.351 38.310 38.487 0.290 0.000 1.008 3 N HN 0.582 nan 8.380 nan 0.000 0.424 4 Q N 0.241 120.247 119.800 0.342 0.000 2.124 4 Q HA -0.163 4.182 4.340 0.009 0.000 0.202 4 Q C 1.908 177.978 176.000 0.116 0.000 0.977 4 Q CA 1.138 56.973 55.803 0.053 0.000 0.850 4 Q CB -0.638 27.933 28.738 -0.278 0.000 0.901 4 Q HN 0.596 nan 8.270 nan 0.000 0.429 5 H N 1.216 120.331 119.070 0.074 0.000 2.321 5 H HA -0.048 4.514 4.556 0.010 0.000 0.300 5 H C 2.010 177.384 175.328 0.078 0.000 1.087 5 H CA 1.567 57.657 56.048 0.070 0.000 1.319 5 H CB -0.205 29.600 29.762 0.072 0.000 1.379 5 H HN 0.099 nan 8.280 nan 0.000 0.501 6 L N -1.077 120.173 121.223 0.046 0.000 2.093 6 L HA -0.154 4.191 4.340 0.009 0.000 0.208 6 L C 2.980 179.905 176.870 0.092 0.000 1.085 6 L CA 0.978 55.825 54.840 0.011 0.000 0.755 6 L CB -0.777 41.347 42.059 0.108 0.000 0.904 6 L HN 0.445 nan 8.230 nan 0.000 0.435 7 C N 0.890 120.249 119.300 0.099 0.000 2.401 7 C HA -0.148 4.318 4.460 0.009 0.000 0.276 7 C C 2.924 177.953 174.990 0.064 0.000 1.233 7 C CA 1.172 60.245 59.018 0.093 0.000 1.753 7 C CB -1.272 26.512 27.740 0.073 0.000 2.029 7 C HN 0.657 nan 8.230 nan 0.000 0.478 8 G N -0.812 107.997 108.800 0.016 0.000 2.422 8 G HA2 -0.223 3.743 3.960 0.009 0.000 0.218 8 G HA3 -0.223 3.743 3.960 0.009 0.000 0.218 8 G C 1.897 176.670 174.900 -0.212 0.000 1.146 8 G CA 1.234 46.312 45.100 -0.036 0.000 0.769 8 G HN 0.618 nan 8.290 nan 0.000 0.547 9 S N -0.119 115.446 115.700 -0.225 0.000 2.359 9 S HA -0.199 4.277 4.470 0.009 0.000 0.224 9 S C 2.181 176.612 174.600 -0.283 0.000 1.035 9 S CA 1.626 59.650 58.200 -0.293 0.000 1.018 9 S CB -0.531 62.473 63.200 -0.327 0.000 0.876 9 S HN 0.595 nan 8.310 nan 0.000 0.448 10 H N 0.660 119.648 119.070 -0.137 0.000 2.389 10 H HA 0.031 4.593 4.556 0.010 0.000 0.299 10 H C 2.274 177.531 175.328 -0.118 0.000 1.081 10 H CA 1.498 57.484 56.048 -0.103 0.000 1.345 10 H CB -0.385 29.337 29.762 -0.067 0.000 1.393 10 H HN 0.365 nan 8.280 nan 0.000 0.520 11 L N 0.826 122.043 121.223 -0.010 0.000 2.012 11 L HA -0.175 4.170 4.340 0.009 0.000 0.210 11 L C 2.869 179.616 176.870 -0.206 0.000 1.073 11 L CA 1.297 56.096 54.840 -0.069 0.000 0.748 11 L CB -0.402 41.655 42.059 -0.004 0.000 0.891 11 L HN 0.179 nan 8.230 nan 0.000 0.431 12 V N -3.008 116.712 119.914 -0.323 0.000 2.515 12 V HA -0.206 3.919 4.120 0.009 0.000 0.250 12 V C 2.321 178.230 176.094 -0.309 0.000 1.058 12 V CA 1.852 63.899 62.300 -0.422 0.000 1.064 12 V CB -0.580 31.006 31.823 -0.393 0.000 0.675 12 V HN 0.365 nan 8.190 nan 0.000 0.461 13 E N 1.616 121.704 120.200 -0.187 0.000 2.072 13 E HA -0.033 4.323 4.350 0.009 0.000 0.191 13 E C 2.139 178.721 176.600 -0.030 0.000 0.985 13 E CA 1.860 58.214 56.400 -0.077 0.000 0.801 13 E CB -0.673 28.972 29.700 -0.092 0.000 0.750 13 E HN 0.674 nan 8.360 nan 0.000 0.452 14 A N 0.434 123.209 122.820 -0.076 0.000 1.898 14 A HA -0.096 4.229 4.320 0.009 0.000 0.216 14 A C 2.317 179.827 177.584 -0.123 0.000 1.181 14 A CA 1.305 53.305 52.037 -0.061 0.000 0.620 14 A CB -0.712 18.261 19.000 -0.045 0.000 0.819 14 A HN 0.328 nan 8.150 nan 0.000 0.442 15 L N -1.985 119.074 121.223 -0.272 0.000 2.083 15 L HA -0.203 4.142 4.340 0.009 0.000 0.209 15 L C 2.587 179.240 176.870 -0.362 0.000 1.083 15 L CA 1.768 56.349 54.840 -0.433 0.000 0.752 15 L CB -0.709 40.799 42.059 -0.920 0.000 0.899 15 L HN 0.593 nan 8.230 nan 0.000 0.433 16 Y N 0.930 120.973 120.300 -0.428 0.000 2.114 16 Y HA -0.288 4.263 4.550 0.003 0.000 0.282 16 Y C 2.309 178.231 175.900 0.035 0.000 1.165 16 Y CA 1.693 59.801 58.100 0.014 0.000 1.148 16 Y CB -0.297 38.204 38.460 0.068 0.000 0.972 16 Y HN -0.003 nan 8.280 nan 0.000 0.504 17 L N -1.398 119.765 121.223 -0.099 0.000 2.044 17 L HA -0.183 4.162 4.340 0.009 0.000 0.205 17 L C 2.365 179.163 176.870 -0.119 0.000 1.075 17 L CA 1.076 55.828 54.840 -0.146 0.000 0.747 17 L CB -0.766 41.281 42.059 -0.021 0.000 0.903 17 L HN 0.096 nan 8.230 nan 0.000 0.435 18 V N -0.984 118.883 119.914 -0.078 0.000 2.343 18 V HA -0.298 3.827 4.120 0.009 0.000 0.247 18 V C 2.465 178.536 176.094 -0.038 0.000 1.051 18 V CA 1.811 64.081 62.300 -0.050 0.000 1.036 18 V CB -0.516 31.284 31.823 -0.038 0.000 0.654 18 V HN 0.552 nan 8.190 nan 0.000 0.451 19 C N -0.498 118.789 119.300 -0.021 0.000 2.467 19 C HA 0.372 4.838 4.460 0.009 0.000 0.279 19 C C 2.073 177.065 174.990 0.004 0.000 1.347 19 C CA 0.177 59.219 59.018 0.040 0.000 1.748 19 C CB -1.256 26.584 27.740 0.167 0.000 1.977 19 C HN 0.845 nan 8.230 nan 0.000 0.501 20 G N 0.930 109.685 108.800 -0.075 0.000 2.611 20 G HA2 -0.356 3.610 3.960 0.009 0.000 0.301 20 G HA3 -0.356 3.610 3.960 0.009 0.000 0.301 20 G C 0.714 175.580 174.900 -0.057 0.000 1.233 20 G CA 0.730 45.760 45.100 -0.115 0.000 0.993 20 G HN 0.469 nan 8.290 nan 0.000 0.553 21 E N 0.658 120.839 120.200 -0.032 0.000 2.209 21 E HA -0.133 4.222 4.350 0.009 0.000 0.196 21 E C 2.749 179.356 176.600 0.011 0.000 0.993 21 E CA 1.140 57.535 56.400 -0.008 0.000 0.819 21 E CB -0.108 29.588 29.700 -0.007 0.000 0.745 21 E HN 0.510 nan 8.360 nan 0.000 0.477 22 R N 0.224 120.738 120.500 0.024 0.000 2.120 22 R HA -0.029 4.316 4.340 0.009 0.000 0.234 22 R C 1.345 177.679 176.300 0.058 0.000 1.123 22 R CA 0.535 56.660 56.100 0.041 0.000 0.975 22 R CB -0.360 29.974 30.300 0.056 0.000 0.866 22 R HN 0.177 nan 8.270 nan 0.000 0.446 23 G N 0.589 109.444 108.800 0.092 0.000 2.697 23 G HA2 -0.277 3.688 3.960 0.009 0.000 0.240 23 G HA3 -0.277 3.688 3.960 0.009 0.000 0.240 23 G C -0.220 174.824 174.900 0.238 0.000 1.346 23 G CA 0.102 45.270 45.100 0.112 0.000 0.887 23 G HN 0.391 nan 8.290 nan 0.000 0.569 24 F N -3.808 116.217 119.950 0.126 0.000 2.779 24 F HA 0.791 5.321 4.527 0.006 0.000 0.316 24 F C -1.291 174.672 175.800 0.271 0.000 1.164 24 F CA -1.816 56.286 58.000 0.169 0.000 0.924 24 F CB 1.320 40.414 39.000 0.158 0.000 1.348 24 F HN 0.947 nan 8.300 nan 0.000 0.467 25 F N 2.633 122.771 119.950 0.313 0.000 2.477 25 F HA 0.543 5.075 4.527 0.008 0.000 0.335 25 F C -1.886 174.137 175.800 0.372 0.000 1.130 25 F CA -2.224 55.900 58.000 0.206 0.000 0.948 25 F CB 1.339 40.397 39.000 0.097 0.000 1.154 25 F HN 0.573 nan 8.300 nan 0.000 0.439 26 Y N 5.507 125.931 120.300 0.207 0.000 2.369 26 Y HA 0.484 5.040 4.550 0.010 0.000 0.337 26 Y C -0.415 175.272 175.900 -0.355 0.000 0.961 26 Y CA -0.553 57.541 58.100 -0.010 0.000 1.186 26 Y CB 0.976 39.572 38.460 0.225 0.000 1.139 26 Y HN 0.674 nan 8.280 nan 0.000 0.494 27 T N 5.665 119.590 114.554 -1.049 0.000 2.815 27 T HA 0.365 4.720 4.350 0.009 0.000 0.289 27 T C -1.883 172.302 174.700 -0.859 0.000 1.000 27 T CA -1.997 59.584 62.100 -0.864 0.000 0.958 27 T CB 1.642 70.065 68.868 -0.742 0.000 0.944 27 T HN 0.554 nan 8.240 nan 0.000 0.442 28 P HA 0.119 nan 4.420 nan 0.000 0.226 28 P C 0.044 177.201 177.300 -0.239 0.000 1.153 28 P CA 0.744 63.617 63.100 -0.377 0.000 0.777 28 P CB 0.298 31.911 31.700 -0.144 0.000 0.794 29 K N 0.000 120.263 120.400 -0.228 0.000 0.000 29 K HA 0.000 4.326 4.320 0.009 0.000 0.000 29 K CA 0.000 56.199 56.287 -0.147 0.000 0.000 29 K CB 0.000 32.447 32.500 -0.088 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000