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 1xda_1_G 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 0.000 174.930 174.900 0.050 0.000 0.946 1 G CA 0.000 45.164 45.100 0.106 0.000 0.502 2 I N 0.172 120.656 120.570 -0.143 0.000 2.264 2 I HA -0.138 4.032 4.170 0.000 0.000 0.248 2 I C 2.464 178.455 176.117 -0.210 0.000 1.111 2 I CA 1.452 62.474 61.300 -0.462 0.000 1.382 2 I CB -0.029 37.389 38.000 -0.972 0.000 1.060 2 I HN 0.232 nan 8.210 nan 0.000 0.418 3 V N 0.670 120.507 119.914 -0.128 0.000 2.358 3 V HA -0.274 3.846 4.120 0.000 0.000 0.246 3 V C 2.390 178.460 176.094 -0.040 0.000 1.047 3 V CA 2.207 64.461 62.300 -0.078 0.000 1.035 3 V CB -0.699 31.090 31.823 -0.057 0.000 0.658 3 V HN 0.516 nan 8.190 nan 0.000 0.452 4 E N -0.158 120.031 120.200 -0.018 0.000 2.152 4 E HA -0.262 4.088 4.350 0.000 0.000 0.192 4 E C 2.242 178.850 176.600 0.014 0.000 0.983 4 E CA 1.203 57.604 56.400 0.002 0.000 0.818 4 E CB 0.027 29.735 29.700 0.013 0.000 0.758 4 E HN 0.716 nan 8.360 nan 0.000 0.467 5 Q N -0.343 119.475 119.800 0.029 0.000 2.020 5 Q HA -0.107 4.233 4.340 0.000 0.000 0.198 5 Q C 1.591 177.610 176.000 0.032 0.000 0.974 5 Q CA 1.759 57.596 55.803 0.056 0.000 0.829 5 Q CB 0.068 28.886 28.738 0.134 0.000 0.894 5 Q HN 0.384 nan 8.270 nan 0.000 0.433 6 c N -0.329 118.269 118.600 -0.003 0.000 2.855 6 c HA 0.305 4.875 4.570 0.000 0.000 0.279 6 c C 1.682 175.760 174.090 -0.021 0.000 1.270 6 c CA -0.684 55.638 56.329 -0.011 0.000 1.702 6 c CB -0.772 41.714 42.510 -0.042 0.000 1.949 6 c HN 0.618 nan 8.230 nan 0.000 0.618 7 C N 0.936 120.222 119.300 -0.022 0.000 3.070 7 C HA 0.059 4.519 4.460 0.000 0.000 0.280 7 C C 2.584 177.570 174.990 -0.006 0.000 1.264 7 C CA 0.902 59.910 59.018 -0.017 0.000 1.690 7 C CB -1.330 26.396 27.740 -0.024 0.000 2.049 7 C HN 0.792 nan 8.230 nan 0.000 0.636 8 T N -3.453 111.101 114.554 -0.000 0.000 3.037 8 T HA 0.127 4.477 4.350 0.000 0.000 0.252 8 T C 0.590 175.295 174.700 0.009 0.000 1.073 8 T CA 0.397 62.499 62.100 0.005 0.000 1.091 8 T CB 0.256 69.128 68.868 0.008 0.000 0.935 8 T HN 0.236 nan 8.240 nan 0.000 0.488 9 S N -0.290 115.417 115.700 0.012 0.000 2.541 9 S HA 0.593 5.063 4.470 0.000 0.000 0.271 9 S C -0.832 173.779 174.600 0.019 0.000 1.133 9 S CA -0.975 57.235 58.200 0.016 0.000 0.876 9 S CB 1.033 64.246 63.200 0.022 0.000 1.105 9 S HN 0.391 nan 8.310 nan 0.000 0.470 10 I N 2.843 123.424 120.570 0.019 0.000 2.683 10 I HA 0.084 4.254 4.170 0.000 0.000 0.286 10 I C 0.029 176.167 176.117 0.035 0.000 1.175 10 I CA 0.017 61.330 61.300 0.022 0.000 1.429 10 I CB 0.094 38.106 38.000 0.021 0.000 1.371 10 I HN 0.466 nan 8.210 nan 0.000 0.569 11 c N 5.791 124.413 118.600 0.037 0.000 2.319 11 c HA 0.368 4.938 4.570 0.000 0.000 0.335 11 c C 0.903 175.030 174.090 0.062 0.000 1.274 11 c CA -0.627 55.738 56.329 0.060 0.000 1.806 11 c CB 0.822 43.375 42.510 0.071 0.000 2.329 11 c HN 0.912 nan 8.230 nan 0.000 0.524 12 S N 3.415 119.168 115.700 0.089 0.000 2.617 12 S HA 0.267 4.737 4.470 0.000 0.000 0.259 12 S C 1.082 175.717 174.600 0.058 0.000 1.301 12 S CA -0.463 57.799 58.200 0.103 0.000 0.984 12 S CB 0.291 63.611 63.200 0.200 0.000 0.954 12 S HN 0.653 nan 8.310 nan 0.000 0.572 13 L N -0.263 120.942 121.223 -0.030 0.000 2.191 13 L HA -0.112 4.228 4.340 0.000 0.000 0.212 13 L C 2.175 178.924 176.870 -0.200 0.000 1.103 13 L CA 1.461 56.201 54.840 -0.166 0.000 0.769 13 L CB -0.777 41.099 42.059 -0.306 0.000 0.908 13 L HN 0.741 nan 8.230 nan 0.000 0.438 14 Y N -0.098 120.219 120.300 0.028 0.000 2.263 14 Y HA -0.180 4.370 4.550 0.000 0.000 0.292 14 Y C 2.742 178.659 175.900 0.028 0.000 1.130 14 Y CA 0.816 58.929 58.100 0.022 0.000 1.179 14 Y CB -0.352 38.116 38.460 0.013 0.000 0.998 14 Y HN 0.180 nan 8.280 nan 0.000 0.532 15 Q N -0.113 119.797 119.800 0.184 0.000 2.172 15 Q HA -0.091 4.249 4.340 0.000 0.000 0.200 15 Q C 2.137 178.240 176.000 0.172 0.000 0.964 15 Q CA 1.059 56.947 55.803 0.142 0.000 0.855 15 Q CB -0.142 28.679 28.738 0.138 0.000 0.918 15 Q HN 0.505 nan 8.270 nan 0.000 0.444 16 L N 0.544 121.856 121.223 0.148 0.000 2.141 16 L HA -0.164 4.176 4.340 0.000 0.000 0.209 16 L C 2.360 179.340 176.870 0.183 0.000 1.094 16 L CA 0.961 55.918 54.840 0.195 0.000 0.763 16 L CB -0.313 41.792 42.059 0.077 0.000 0.908 16 L HN 0.301 nan 8.230 nan 0.000 0.437 17 E N 0.413 120.659 120.200 0.077 0.000 2.209 17 E HA -0.247 4.103 4.350 0.000 0.000 0.196 17 E C 1.722 178.338 176.600 0.027 0.000 0.993 17 E CA 0.924 57.348 56.400 0.040 0.000 0.819 17 E CB 0.121 29.828 29.700 0.012 0.000 0.745 17 E HN 0.463 nan 8.360 nan 0.000 0.477 18 N N -0.170 118.523 118.700 -0.012 0.000 2.205 18 N HA -0.179 4.561 4.740 0.000 0.000 0.186 18 N C 0.900 176.264 175.510 -0.243 0.000 1.015 18 N CA 1.059 54.009 53.050 -0.167 0.000 0.862 18 N CB -0.284 38.019 38.487 -0.308 0.000 0.986 18 N HN 0.354 nan 8.380 nan 0.000 0.429 19 Y N 0.093 120.396 120.300 0.006 0.000 2.490 19 Y HA 0.156 4.706 4.550 -0.000 0.000 0.281 19 Y C 1.112 177.011 175.900 -0.001 0.000 1.174 19 Y CA -0.595 57.507 58.100 0.002 0.000 1.295 19 Y CB -0.148 38.312 38.460 0.000 0.000 1.062 19 Y HN -0.075 nan 8.280 nan 0.000 0.522 20 C N 1.259 120.620 119.300 0.102 0.000 2.649 20 C HA 0.095 4.555 4.460 0.000 0.000 0.377 20 C C 1.012 176.025 174.990 0.037 0.000 1.321 20 C CA -0.991 58.064 59.018 0.060 0.000 2.368 20 C CB -0.101 27.659 27.740 0.034 0.000 2.597 20 C HN 0.377 nan 8.230 nan 0.000 0.678 21 N N 0.000 118.717 118.700 0.029 0.000 1.763 21 N HA 0.000 4.740 4.740 0.000 0.000 0.220 21 N CA 0.000 53.061 53.050 0.018 0.000 0.885 21 N CB 0.000 38.497 38.487 0.016 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667