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_E 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 0.000 174.911 174.900 0.019 0.000 0.946 1 G CA 0.000 45.146 45.100 0.076 0.000 0.502 2 I N 0.130 120.602 120.570 -0.163 0.000 2.208 2 I HA -0.154 4.015 4.170 -0.000 0.000 0.245 2 I C 2.572 178.577 176.117 -0.187 0.000 1.097 2 I CA 1.559 62.623 61.300 -0.393 0.000 1.363 2 I CB -0.059 37.387 38.000 -0.924 0.000 1.051 2 I HN 0.251 nan 8.210 nan 0.000 0.413 3 V N 0.933 120.767 119.914 -0.134 0.000 2.295 3 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 3 V C 2.347 178.415 176.094 -0.043 0.000 1.049 3 V CA 2.112 64.364 62.300 -0.080 0.000 1.024 3 V CB -0.741 31.044 31.823 -0.062 0.000 0.648 3 V HN 0.426 nan 8.190 nan 0.000 0.447 4 E N -0.212 119.973 120.200 -0.025 0.000 2.072 4 E HA -0.218 4.131 4.350 -0.000 0.000 0.191 4 E C 2.199 178.803 176.600 0.008 0.000 0.985 4 E CA 1.246 57.643 56.400 -0.004 0.000 0.801 4 E CB -0.299 29.405 29.700 0.007 0.000 0.750 4 E HN 0.656 nan 8.360 nan 0.000 0.452 5 Q N -0.817 118.994 119.800 0.019 0.000 2.079 5 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 5 Q C 1.068 177.084 176.000 0.027 0.000 0.974 5 Q CA 1.598 57.426 55.803 0.042 0.000 0.840 5 Q CB 0.093 28.890 28.738 0.098 0.000 0.898 5 Q HN 0.354 nan 8.270 nan 0.000 0.430 6 c N -1.426 117.174 118.600 -0.000 0.000 3.228 6 c HA 0.293 4.862 4.570 -0.000 0.000 0.290 6 c C 1.831 175.913 174.090 -0.014 0.000 1.301 6 c CA -0.695 55.632 56.329 -0.004 0.000 1.703 6 c CB -0.327 42.170 42.510 -0.021 0.000 2.141 6 c HN 0.609 nan 8.230 nan 0.000 0.656 7 C N 0.982 120.271 119.300 -0.019 0.000 2.912 7 C HA 0.046 4.506 4.460 -0.000 0.000 0.274 7 C C 2.790 177.776 174.990 -0.007 0.000 1.248 7 C CA 1.272 60.280 59.018 -0.017 0.000 1.694 7 C CB -1.301 26.424 27.740 -0.025 0.000 2.024 7 C HN 0.786 nan 8.230 nan 0.000 0.605 8 T N -2.143 112.410 114.554 -0.002 0.000 2.983 8 T HA 0.090 4.439 4.350 -0.000 0.000 0.250 8 T C 0.720 175.424 174.700 0.006 0.000 1.037 8 T CA 0.774 62.875 62.100 0.002 0.000 1.142 8 T CB 0.049 68.919 68.868 0.004 0.000 0.876 8 T HN 0.266 nan 8.240 nan 0.000 0.455 9 S N 0.144 115.851 115.700 0.011 0.000 2.568 9 S HA 0.648 5.118 4.470 -0.000 0.000 0.293 9 S C -0.452 174.159 174.600 0.017 0.000 1.089 9 S CA -0.876 57.333 58.200 0.014 0.000 0.945 9 S CB 1.474 64.685 63.200 0.019 0.000 1.077 9 S HN 0.436 nan 8.310 nan 0.000 0.485 10 I N 1.876 122.457 120.570 0.018 0.000 2.662 10 I HA 0.048 4.218 4.170 -0.000 0.000 0.285 10 I C 0.041 176.177 176.117 0.032 0.000 1.161 10 I CA -0.080 61.233 61.300 0.021 0.000 1.415 10 I CB -0.165 37.846 38.000 0.019 0.000 1.385 10 I HN 0.440 nan 8.210 nan 0.000 0.552 11 c N 5.606 124.228 118.600 0.038 0.000 2.536 11 c HA 0.270 4.840 4.570 -0.000 0.000 0.396 11 c C 1.135 175.261 174.090 0.060 0.000 1.279 11 c CA -0.622 55.742 56.329 0.058 0.000 2.148 11 c CB 0.385 42.939 42.510 0.073 0.000 2.584 11 c HN 0.908 nan 8.230 nan 0.000 0.579 12 S N 3.237 118.982 115.700 0.076 0.000 2.608 12 S HA 0.228 4.698 4.470 -0.000 0.000 0.261 12 S C 1.040 175.696 174.600 0.092 0.000 1.314 12 S CA -0.475 57.776 58.200 0.084 0.000 0.992 12 S CB 0.284 63.548 63.200 0.107 0.000 0.935 12 S HN 0.631 nan 8.310 nan 0.000 0.564 13 L N 0.042 121.319 121.223 0.090 0.000 2.079 13 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 13 L C 2.437 179.369 176.870 0.104 0.000 1.081 13 L CA 1.936 56.827 54.840 0.085 0.000 0.752 13 L CB -0.749 41.355 42.059 0.075 0.000 0.896 13 L HN 0.868 nan 8.230 nan 0.000 0.433 14 Y N 0.875 121.186 120.300 0.019 0.000 2.242 14 Y HA -0.255 4.295 4.550 -0.000 0.000 0.291 14 Y C 2.720 178.626 175.900 0.009 0.000 1.137 14 Y CA 1.524 59.630 58.100 0.010 0.000 1.181 14 Y CB -0.144 38.317 38.460 0.002 0.000 0.989 14 Y HN 0.172 nan 8.280 nan 0.000 0.527 15 Q N 0.068 119.904 119.800 0.059 0.000 2.061 15 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 15 Q C 2.296 178.293 176.000 -0.005 0.000 0.984 15 Q CA 2.122 57.923 55.803 -0.003 0.000 0.846 15 Q CB -0.345 28.452 28.738 0.098 0.000 0.902 15 Q HN 0.516 nan 8.270 nan 0.000 0.421 16 L N 0.727 121.995 121.223 0.075 0.000 2.079 16 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 16 L C 2.092 179.010 176.870 0.081 0.000 1.081 16 L CA 1.195 56.130 54.840 0.158 0.000 0.752 16 L CB -0.416 41.701 42.059 0.097 0.000 0.896 16 L HN 0.277 nan 8.230 nan 0.000 0.433 17 E N -0.179 119.969 120.200 -0.086 0.000 2.333 17 E HA -0.232 4.118 4.350 -0.000 0.000 0.198 17 E C 1.680 178.132 176.600 -0.246 0.000 1.007 17 E CA 0.634 56.942 56.400 -0.153 0.000 0.845 17 E CB -0.168 29.400 29.700 -0.220 0.000 0.766 17 E HN 0.386 nan 8.360 nan 0.000 0.507 18 N N 0.239 118.705 118.700 -0.389 0.000 2.272 18 N HA -0.189 4.551 4.740 -0.000 0.000 0.185 18 N C 0.741 175.920 175.510 -0.553 0.000 1.014 18 N CA 1.222 53.949 53.050 -0.537 0.000 0.870 18 N CB -0.043 38.006 38.487 -0.729 0.000 0.975 18 N HN 0.253 nan 8.380 nan 0.000 0.433 19 Y N -0.685 119.567 120.300 -0.081 0.000 2.457 19 Y HA 0.307 4.857 4.550 -0.000 0.000 0.263 19 Y C 0.998 176.871 175.900 -0.045 0.000 1.164 19 Y CA -0.720 57.348 58.100 -0.053 0.000 1.274 19 Y CB -0.419 38.016 38.460 -0.041 0.000 1.097 19 Y HN -0.044 nan 8.280 nan 0.000 0.523 20 C N 1.588 120.906 119.300 0.029 0.000 2.689 20 C HA 0.049 4.509 4.460 -0.000 0.000 0.409 20 C C 1.046 176.033 174.990 -0.006 0.000 1.293 20 C CA -0.875 58.149 59.018 0.010 0.000 2.136 20 C CB -0.638 27.092 27.740 -0.016 0.000 2.719 20 C HN 0.502 nan 8.230 nan 0.000 0.644 21 N N 0.000 118.701 118.700 0.002 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 21 N CB 0.000 38.489 38.487 0.003 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667