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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.915 174.900 0.025 0.000 0.946 1 G CA 0.000 45.143 45.100 0.072 0.000 0.502 2 I N 0.162 120.649 120.570 -0.139 0.000 2.248 2 I HA -0.172 4.000 4.170 0.003 0.000 0.248 2 I C 2.427 178.440 176.117 -0.174 0.000 1.107 2 I CA 1.626 62.696 61.300 -0.383 0.000 1.373 2 I CB -0.032 37.422 38.000 -0.910 0.000 1.055 2 I HN 0.246 nan 8.210 nan 0.000 0.418 3 V N 0.833 120.676 119.914 -0.119 0.000 2.358 3 V HA -0.256 3.865 4.120 0.003 0.000 0.246 3 V C 2.315 178.388 176.094 -0.035 0.000 1.047 3 V CA 1.974 64.230 62.300 -0.072 0.000 1.035 3 V CB -0.714 31.075 31.823 -0.057 0.000 0.658 3 V HN 0.403 nan 8.190 nan 0.000 0.452 4 E N -0.040 120.150 120.200 -0.017 0.000 2.077 4 E HA -0.243 4.109 4.350 0.003 0.000 0.193 4 E C 2.242 178.850 176.600 0.013 0.000 0.989 4 E CA 1.395 57.796 56.400 0.003 0.000 0.800 4 E CB -0.273 29.436 29.700 0.015 0.000 0.746 4 E HN 0.648 nan 8.360 nan 0.000 0.452 5 Q N -0.975 118.840 119.800 0.026 0.000 2.187 5 Q HA -0.067 4.274 4.340 0.003 0.000 0.199 5 Q C 0.959 176.979 176.000 0.033 0.000 0.957 5 Q CA 1.351 57.184 55.803 0.050 0.000 0.857 5 Q CB 0.184 28.989 28.738 0.112 0.000 0.929 5 Q HN 0.355 nan 8.270 nan 0.000 0.453 6 c N -1.577 117.026 118.600 0.005 0.000 3.559 6 c HA 0.297 4.869 4.570 0.003 0.000 0.314 6 c C 1.821 175.903 174.090 -0.014 0.000 1.419 6 c CA -0.658 55.669 56.329 -0.002 0.000 1.775 6 c CB -0.228 42.271 42.510 -0.020 0.000 2.430 6 c HN 0.587 nan 8.230 nan 0.000 0.686 7 C N 1.519 120.808 119.300 -0.018 0.000 2.780 7 C HA 0.043 4.505 4.460 0.003 0.000 0.267 7 C C 2.672 177.657 174.990 -0.008 0.000 1.266 7 C CA 1.262 60.270 59.018 -0.017 0.000 1.709 7 C CB -1.345 26.381 27.740 -0.024 0.000 1.975 7 C HN 0.805 nan 8.230 nan 0.000 0.582 8 T N -1.560 112.992 114.554 -0.003 0.000 2.866 8 T HA 0.072 4.424 4.350 0.003 0.000 0.250 8 T C 0.738 175.440 174.700 0.004 0.000 1.033 8 T CA 0.725 62.825 62.100 0.001 0.000 1.145 8 T CB -0.085 68.786 68.868 0.005 0.000 0.866 8 T HN 0.322 nan 8.240 nan 0.000 0.434 9 S N 0.614 116.319 115.700 0.008 0.000 2.568 9 S HA 0.648 5.120 4.470 0.003 0.000 0.302 9 S C -0.262 174.345 174.600 0.012 0.000 1.082 9 S CA -0.912 57.295 58.200 0.011 0.000 1.009 9 S CB 1.435 64.645 63.200 0.016 0.000 1.069 9 S HN 0.385 nan 8.310 nan 0.000 0.500 10 I N 1.537 122.114 120.570 0.011 0.000 2.598 10 I HA 0.083 4.255 4.170 0.003 0.000 0.284 10 I C -0.160 175.969 176.117 0.021 0.000 1.140 10 I CA -0.128 61.178 61.300 0.011 0.000 1.420 10 I CB -0.128 37.877 38.000 0.007 0.000 1.387 10 I HN 0.440 nan 8.210 nan 0.000 0.553 11 c N 5.528 124.142 118.600 0.023 0.000 2.388 11 c HA 0.348 4.919 4.570 0.003 0.000 0.362 11 c C 1.028 175.135 174.090 0.029 0.000 1.266 11 c CA -0.613 55.740 56.329 0.041 0.000 2.028 11 c CB 0.644 43.189 42.510 0.059 0.000 2.440 11 c HN 0.914 nan 8.230 nan 0.000 0.547 12 S N 3.191 118.915 115.700 0.041 0.000 2.608 12 S HA 0.261 4.733 4.470 0.003 0.000 0.261 12 S C 0.998 175.586 174.600 -0.021 0.000 1.314 12 S CA -0.473 57.734 58.200 0.012 0.000 0.992 12 S CB 0.290 63.527 63.200 0.062 0.000 0.935 12 S HN 0.636 nan 8.310 nan 0.000 0.564 13 L N -0.084 121.060 121.223 -0.131 0.000 2.131 13 L HA -0.111 4.231 4.340 0.003 0.000 0.210 13 L C 2.212 179.003 176.870 -0.131 0.000 1.092 13 L CA 1.368 56.106 54.840 -0.169 0.000 0.759 13 L CB -0.734 41.160 42.059 -0.274 0.000 0.903 13 L HN 0.708 nan 8.230 nan 0.000 0.435 14 Y N 0.300 120.615 120.300 0.025 0.000 2.181 14 Y HA -0.237 4.314 4.550 0.001 0.000 0.288 14 Y C 2.777 178.691 175.900 0.023 0.000 1.146 14 Y CA 0.953 59.065 58.100 0.019 0.000 1.164 14 Y CB -0.695 37.771 38.460 0.011 0.000 0.982 14 Y HN 0.219 nan 8.280 nan 0.000 0.515 15 Q N -0.230 119.678 119.800 0.179 0.000 2.084 15 Q HA -0.156 4.186 4.340 0.003 0.000 0.202 15 Q C 2.273 178.363 176.000 0.150 0.000 0.978 15 Q CA 1.460 57.341 55.803 0.131 0.000 0.844 15 Q CB -0.394 28.414 28.738 0.116 0.000 0.898 15 Q HN 0.478 nan 8.270 nan 0.000 0.426 16 L N 0.663 121.980 121.223 0.156 0.000 2.131 16 L HA -0.189 4.153 4.340 0.003 0.000 0.210 16 L C 2.381 179.382 176.870 0.219 0.000 1.092 16 L CA 1.041 56.018 54.840 0.228 0.000 0.759 16 L CB -0.403 41.722 42.059 0.111 0.000 0.903 16 L HN 0.340 nan 8.230 nan 0.000 0.435 17 E N 0.454 120.726 120.200 0.121 0.000 2.333 17 E HA -0.212 4.140 4.350 0.003 0.000 0.198 17 E C 1.678 178.302 176.600 0.041 0.000 1.007 17 E CA 0.589 57.042 56.400 0.089 0.000 0.845 17 E CB 0.084 29.843 29.700 0.098 0.000 0.766 17 E HN 0.493 nan 8.360 nan 0.000 0.507 18 N N -0.197 118.487 118.700 -0.027 0.000 2.348 18 N HA -0.176 4.566 4.740 0.003 0.000 0.185 18 N C 0.562 175.876 175.510 -0.327 0.000 1.019 18 N CA 1.007 53.932 53.050 -0.208 0.000 0.880 18 N CB -0.057 38.226 38.487 -0.340 0.000 0.965 18 N HN 0.395 nan 8.380 nan 0.000 0.437 19 Y N 0.126 120.436 120.300 0.017 0.000 2.457 19 Y HA 0.185 4.736 4.550 0.001 0.000 0.263 19 Y C 1.237 177.143 175.900 0.009 0.000 1.164 19 Y CA -0.695 57.411 58.100 0.011 0.000 1.274 19 Y CB -0.100 38.365 38.460 0.008 0.000 1.097 19 Y HN -0.071 nan 8.280 nan 0.000 0.523 20 C N 1.691 121.054 119.300 0.104 0.000 2.700 20 C HA 0.075 4.536 4.460 0.003 0.000 0.397 20 C C 0.974 175.991 174.990 0.045 0.000 1.301 20 C CA -0.981 58.078 59.018 0.069 0.000 2.219 20 C CB -0.162 27.607 27.740 0.049 0.000 2.699 20 C HN 0.402 nan 8.230 nan 0.000 0.669 21 N N 0.000 118.723 118.700 0.038 0.000 1.763 21 N HA 0.000 4.742 4.740 0.003 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