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 1omq_1_A DATA FIRST_RESID 43 DATA SEQUENCE RQIKIWFQNR RMKWKK 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 43 R HA 0.000 4.318 4.340 -0.036 0.000 0.208 43 R C 0.000 176.283 176.300 -0.028 0.000 0.893 43 R CA 0.000 56.079 56.100 -0.035 0.000 0.921 43 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 44 Q N -1.038 118.759 119.800 -0.004 0.000 2.084 44 Q HA 0.292 4.632 4.340 0.001 0.000 0.230 44 Q C -1.288 174.782 176.000 0.116 0.000 0.806 44 Q CA -0.095 55.739 55.803 0.051 0.000 1.083 44 Q CB 2.361 31.165 28.738 0.110 0.000 1.208 44 Q HN -0.010 8.257 8.270 -0.004 0.000 0.462 45 I N -0.760 119.782 120.570 -0.046 0.000 4.187 45 I HA -0.030 4.147 4.170 0.012 0.000 0.326 45 I C 0.590 176.387 176.117 -0.534 0.000 1.302 45 I CA 0.820 61.980 61.300 -0.232 0.000 1.196 45 I CB 0.885 38.684 38.000 -0.336 0.000 1.095 45 I HN -0.365 7.786 8.210 -0.098 0.000 0.411 46 K N 1.386 121.616 120.400 -0.283 0.000 2.379 46 K HA -0.016 4.105 4.320 -0.333 0.000 0.194 46 K C 0.528 177.103 176.600 -0.042 0.000 1.031 46 K CA 2.301 58.461 56.287 -0.211 0.000 1.037 46 K CB 0.021 32.427 32.500 -0.156 0.000 0.824 46 K HN -0.010 8.134 8.250 -0.176 0.000 0.516 47 I N -7.016 113.542 120.570 -0.019 0.000 3.941 47 I HA 0.270 4.426 4.170 -0.023 0.000 0.321 47 I C -0.106 176.016 176.117 0.007 0.000 1.284 47 I CA 0.455 61.734 61.300 -0.035 0.000 1.226 47 I CB -0.468 37.466 38.000 -0.110 0.000 1.045 47 I HN -0.451 7.707 8.210 -0.027 0.036 0.420 48 W N -0.945 120.400 121.300 0.075 0.000 2.630 48 W HA 0.000 4.717 4.660 0.095 0.000 0.271 48 W C 0.695 177.372 176.519 0.264 0.000 1.244 48 W CA 1.394 58.827 57.345 0.147 0.000 1.353 48 W CB 1.019 30.568 29.460 0.149 0.000 1.080 48 W HN -0.457 7.749 8.180 0.276 0.140 0.594 49 F N -1.328 118.768 119.950 0.242 0.000 2.234 49 F HA -0.416 4.180 4.527 0.114 0.000 0.299 49 F C 1.771 177.620 175.800 0.081 0.000 1.087 49 F CA 2.573 60.646 58.000 0.121 0.000 1.340 49 F CB -0.281 38.755 39.000 0.059 0.000 1.031 49 F HN -0.646 8.011 8.300 0.596 0.000 0.500 50 Q N -2.169 117.790 119.800 0.264 0.000 2.424 50 Q HA -0.110 4.294 4.340 0.105 0.000 0.204 50 Q C 0.581 176.647 176.000 0.111 0.000 0.933 50 Q CA 2.132 58.014 55.803 0.131 0.000 0.929 50 Q CB -0.564 28.220 28.738 0.078 0.000 1.037 50 Q HN -0.041 8.378 8.270 0.265 0.010 0.511 51 N N -1.226 117.577 118.700 0.173 0.000 2.305 51 N HA -0.142 4.638 4.740 0.066 0.000 0.179 51 N C 1.651 177.312 175.510 0.253 0.000 1.019 51 N CA 2.457 55.599 53.050 0.154 0.000 0.869 51 N CB 0.307 38.815 38.487 0.035 0.000 1.000 51 N HN -0.760 7.593 8.380 0.267 0.187 0.431 52 R N 0.616 121.310 120.500 0.325 0.000 2.189 52 R HA -0.158 4.330 4.340 0.248 0.000 0.223 52 R C 2.319 178.674 176.300 0.092 0.000 1.092 52 R CA 2.595 58.817 56.100 0.203 0.000 0.989 52 R CB -0.075 30.285 30.300 0.100 0.000 0.876 52 R HN 0.307 8.715 8.270 0.399 0.101 0.457 53 R N -0.478 120.057 120.500 0.058 0.000 2.241 53 R HA -0.261 4.015 4.340 -0.107 0.000 0.224 53 R C 1.538 177.883 176.300 0.074 0.000 1.101 53 R CA 2.810 58.906 56.100 -0.007 0.000 0.995 53 R CB -0.314 29.973 30.300 -0.020 0.000 0.870 53 R HN -0.504 7.792 8.270 0.091 0.029 0.463 54 M N -1.839 117.824 119.600 0.105 0.000 2.506 54 M HA -0.096 4.452 4.480 0.113 0.000 0.260 54 M C 0.761 177.147 176.300 0.144 0.000 1.104 54 M CA 2.107 57.477 55.300 0.116 0.000 1.112 54 M CB 0.197 32.854 32.600 0.096 0.000 1.401 54 M HN -0.541 7.653 8.290 0.113 0.163 0.473 55 K N -0.143 120.352 120.400 0.159 0.000 2.057 55 K HA -0.311 4.087 4.320 0.131 0.000 0.207 55 K C 1.454 178.189 176.600 0.225 0.000 1.049 55 K CA 3.306 59.692 56.287 0.164 0.000 0.931 55 K CB -0.061 32.526 32.500 0.145 0.000 0.714 55 K HN -0.097 8.064 8.250 0.146 0.177 0.440 56 W N -2.901 118.407 121.300 0.013 0.000 2.302 56 W HA -0.319 4.340 4.660 -0.001 0.000 0.320 56 W C 0.301 176.825 176.519 0.008 0.000 1.241 56 W CA 1.592 58.940 57.345 0.004 0.000 1.264 56 W CB -0.087 29.374 29.460 0.001 0.000 1.154 56 W HN -0.707 7.700 8.180 0.378 0.000 0.483 57 K N -0.261 120.276 120.400 0.228 0.000 2.365 57 K HA -0.337 4.041 4.320 0.098 0.000 0.268 57 K C -0.228 176.403 176.600 0.052 0.000 1.173 57 K CA 0.762 57.117 56.287 0.113 0.000 1.204 57 K CB 0.041 32.604 32.500 0.104 0.000 0.832 57 K HN -0.202 8.209 8.250 0.269 0.000 0.481 58 K N 0.000 120.400 120.400 0.000 0.000 2.780 58 K HA 0.000 4.302 4.320 -0.030 0.000 0.191 58 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 58 K CB 0.000 32.470 32.500 -0.051 0.000 1.064 58 K HN 0.000 8.239 8.250 -0.019 0.000 0.543