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_I DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.924 174.900 0.040 0.000 0.946 1 G CA 0.000 45.154 45.100 0.090 0.000 0.502 2 I N 0.319 120.812 120.570 -0.129 0.000 2.264 2 I HA -0.144 4.026 4.170 0.000 0.000 0.248 2 I C 2.511 178.516 176.117 -0.186 0.000 1.111 2 I CA 1.622 62.681 61.300 -0.402 0.000 1.382 2 I CB -0.072 37.376 38.000 -0.920 0.000 1.060 2 I HN 0.211 nan 8.210 nan 0.000 0.418 3 V N 0.889 120.730 119.914 -0.122 0.000 2.307 3 V HA -0.257 3.863 4.120 0.000 0.000 0.245 3 V C 2.366 178.437 176.094 -0.038 0.000 1.045 3 V CA 2.000 64.255 62.300 -0.074 0.000 1.024 3 V CB -0.672 31.117 31.823 -0.056 0.000 0.651 3 V HN 0.415 nan 8.190 nan 0.000 0.449 4 E N 0.005 120.194 120.200 -0.019 0.000 2.051 4 E HA -0.258 4.092 4.350 0.000 0.000 0.192 4 E C 2.215 178.822 176.600 0.012 0.000 0.991 4 E CA 1.607 58.008 56.400 0.002 0.000 0.799 4 E CB -0.371 29.337 29.700 0.014 0.000 0.748 4 E HN 0.669 nan 8.360 nan 0.000 0.449 5 Q N -0.801 119.014 119.800 0.026 0.000 2.167 5 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 5 Q C 1.101 177.120 176.000 0.031 0.000 0.970 5 Q CA 1.567 57.401 55.803 0.051 0.000 0.855 5 Q CB 0.086 28.895 28.738 0.118 0.000 0.911 5 Q HN 0.355 nan 8.270 nan 0.000 0.438 6 c N -1.520 117.080 118.600 -0.000 0.000 3.403 6 c HA 0.284 4.854 4.570 0.000 0.000 0.317 6 c C 1.959 176.038 174.090 -0.018 0.000 1.346 6 c CA -0.631 55.693 56.329 -0.009 0.000 1.743 6 c CB -0.198 42.292 42.510 -0.033 0.000 2.308 6 c HN 0.612 nan 8.230 nan 0.000 0.675 7 C N 0.878 120.164 119.300 -0.022 0.000 2.780 7 C HA 0.051 4.511 4.460 0.000 0.000 0.267 7 C C 2.514 177.498 174.990 -0.010 0.000 1.266 7 C CA 0.773 59.779 59.018 -0.020 0.000 1.709 7 C CB -1.307 26.417 27.740 -0.026 0.000 1.975 7 C HN 0.689 nan 8.230 nan 0.000 0.582 8 T N -0.656 113.896 114.554 -0.004 0.000 2.866 8 T HA -0.003 4.347 4.350 0.000 0.000 0.250 8 T C 0.879 175.581 174.700 0.003 0.000 1.033 8 T CA 1.103 63.203 62.100 0.001 0.000 1.145 8 T CB -0.003 68.868 68.868 0.004 0.000 0.866 8 T HN 0.411 nan 8.240 nan 0.000 0.434 9 S N -0.423 115.281 115.700 0.007 0.000 2.568 9 S HA 0.595 5.065 4.470 0.000 0.000 0.293 9 S C -0.679 173.928 174.600 0.011 0.000 1.089 9 S CA -0.898 57.309 58.200 0.010 0.000 0.945 9 S CB 0.618 63.827 63.200 0.015 0.000 1.077 9 S HN 0.275 nan 8.310 nan 0.000 0.485 10 I N 3.020 123.596 120.570 0.010 0.000 2.598 10 I HA 0.113 4.283 4.170 0.000 0.000 0.284 10 I C 0.034 176.163 176.117 0.019 0.000 1.140 10 I CA -0.139 61.166 61.300 0.009 0.000 1.420 10 I CB 0.074 38.077 38.000 0.006 0.000 1.387 10 I HN 0.482 nan 8.210 nan 0.000 0.553 11 c N 5.522 124.135 118.600 0.021 0.000 2.350 11 c HA 0.375 4.946 4.570 0.000 0.000 0.348 11 c C 0.923 175.028 174.090 0.025 0.000 1.260 11 c CA -0.691 55.661 56.329 0.038 0.000 1.966 11 c CB 0.584 43.129 42.510 0.058 0.000 2.380 11 c HN 0.891 nan 8.230 nan 0.000 0.535 12 S N 2.797 118.518 115.700 0.035 0.000 2.600 12 S HA 0.253 4.723 4.470 0.000 0.000 0.265 12 S C 0.958 175.543 174.600 -0.024 0.000 1.325 12 S CA -0.457 57.745 58.200 0.003 0.000 1.002 12 S CB 0.359 63.587 63.200 0.046 0.000 0.921 12 S HN 0.486 nan 8.310 nan 0.000 0.554 13 L N 0.796 121.941 121.223 -0.131 0.000 2.079 13 L HA -0.027 4.313 4.340 0.000 0.000 0.210 13 L C 2.285 179.092 176.870 -0.104 0.000 1.081 13 L CA 1.701 56.446 54.840 -0.158 0.000 0.752 13 L CB -1.879 40.021 42.059 -0.264 0.000 0.896 13 L HN 0.782 nan 8.230 nan 0.000 0.433 14 Y N -0.094 120.221 120.300 0.025 0.000 2.165 14 Y HA -0.261 4.289 4.550 0.000 0.000 0.286 14 Y C 2.694 178.608 175.900 0.024 0.000 1.155 14 Y CA 1.195 59.307 58.100 0.019 0.000 1.164 14 Y CB -0.962 37.505 38.460 0.011 0.000 0.978 14 Y HN 0.325 nan 8.280 nan 0.000 0.513 15 Q N -0.286 119.622 119.800 0.179 0.000 2.084 15 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 15 Q C 2.283 178.374 176.000 0.153 0.000 0.978 15 Q CA 1.443 57.325 55.803 0.131 0.000 0.844 15 Q CB -0.398 28.411 28.738 0.118 0.000 0.898 15 Q HN 0.481 nan 8.270 nan 0.000 0.426 16 L N 0.615 121.933 121.223 0.159 0.000 2.191 16 L HA -0.176 4.164 4.340 0.000 0.000 0.212 16 L C 2.235 179.240 176.870 0.225 0.000 1.103 16 L CA 0.899 55.878 54.840 0.233 0.000 0.769 16 L CB -0.277 41.850 42.059 0.114 0.000 0.908 16 L HN 0.290 nan 8.230 nan 0.000 0.438 17 E N 0.423 120.698 120.200 0.126 0.000 2.204 17 E HA -0.216 4.134 4.350 0.000 0.000 0.195 17 E C 1.625 178.247 176.600 0.037 0.000 0.990 17 E CA 0.936 57.390 56.400 0.090 0.000 0.821 17 E CB 0.008 29.767 29.700 0.099 0.000 0.750 17 E HN 0.558 nan 8.360 nan 0.000 0.477 18 N N -0.624 118.054 118.700 -0.035 0.000 2.348 18 N HA -0.174 4.566 4.740 0.000 0.000 0.185 18 N C 0.633 175.933 175.510 -0.350 0.000 1.019 18 N CA 0.887 53.811 53.050 -0.210 0.000 0.880 18 N CB -0.028 38.278 38.487 -0.301 0.000 0.965 18 N HN 0.248 nan 8.380 nan 0.000 0.437 19 Y N -0.172 120.138 120.300 0.017 0.000 2.490 19 Y HA 0.229 4.779 4.550 0.000 0.000 0.281 19 Y C 0.716 176.622 175.900 0.010 0.000 1.174 19 Y CA -0.815 57.292 58.100 0.011 0.000 1.295 19 Y CB -0.334 38.131 38.460 0.008 0.000 1.062 19 Y HN -0.004 nan 8.280 nan 0.000 0.522 20 C N 1.583 120.944 119.300 0.102 0.000 2.656 20 C HA 0.105 4.565 4.460 0.000 0.000 0.391 20 C C 1.005 176.022 174.990 0.044 0.000 1.300 20 C CA -1.087 57.973 59.018 0.069 0.000 2.302 20 C CB -0.148 27.622 27.740 0.050 0.000 2.655 20 C HN 0.399 nan 8.230 nan 0.000 0.656 21 N N 0.000 118.723 118.700 0.038 0.000 1.763 21 N HA 0.000 4.740 4.740 0.000 0.000 0.220 21 N CA 0.000 53.066 53.050 0.026 0.000 0.885 21 N CB 0.000 38.501 38.487 0.023 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667