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_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 0.000 174.916 174.900 0.027 0.000 0.946 1 G CA 0.000 45.150 45.100 0.084 0.000 0.502 2 I N 0.224 120.695 120.570 -0.164 0.000 2.286 2 I HA -0.107 4.063 4.170 -0.000 0.000 0.248 2 I C 2.461 178.468 176.117 -0.183 0.000 1.115 2 I CA 1.336 62.391 61.300 -0.408 0.000 1.392 2 I CB -0.045 37.400 38.000 -0.926 0.000 1.065 2 I HN 0.222 nan 8.210 nan 0.000 0.418 3 V N 0.956 120.796 119.914 -0.124 0.000 2.358 3 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 3 V C 2.323 178.396 176.094 -0.036 0.000 1.047 3 V CA 1.868 64.124 62.300 -0.073 0.000 1.035 3 V CB -0.678 31.111 31.823 -0.057 0.000 0.658 3 V HN 0.398 nan 8.190 nan 0.000 0.452 4 E N -0.059 120.131 120.200 -0.018 0.000 2.047 4 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 4 E C 2.240 178.849 176.600 0.015 0.000 0.987 4 E CA 1.353 57.755 56.400 0.003 0.000 0.799 4 E CB -0.351 29.358 29.700 0.014 0.000 0.752 4 E HN 0.615 nan 8.360 nan 0.000 0.449 5 Q N -0.727 119.092 119.800 0.032 0.000 2.084 5 Q HA -0.131 4.208 4.340 -0.000 0.000 0.202 5 Q C 1.107 177.129 176.000 0.037 0.000 0.978 5 Q CA 1.682 57.519 55.803 0.056 0.000 0.844 5 Q CB 0.049 28.861 28.738 0.123 0.000 0.898 5 Q HN 0.361 nan 8.270 nan 0.000 0.426 6 c N -1.608 116.999 118.600 0.011 0.000 3.228 6 c HA 0.278 4.848 4.570 -0.000 0.000 0.290 6 c C 1.874 175.958 174.090 -0.010 0.000 1.301 6 c CA -0.693 55.639 56.329 0.004 0.000 1.703 6 c CB -0.297 42.207 42.510 -0.010 0.000 2.141 6 c HN 0.595 nan 8.230 nan 0.000 0.656 7 C N 1.446 120.737 119.300 -0.015 0.000 2.780 7 C HA 0.046 4.506 4.460 -0.000 0.000 0.267 7 C C 2.666 177.652 174.990 -0.007 0.000 1.266 7 C CA 1.196 60.205 59.018 -0.015 0.000 1.709 7 C CB -1.366 26.360 27.740 -0.023 0.000 1.975 7 C HN 0.806 nan 8.230 nan 0.000 0.582 8 T N -0.966 113.588 114.554 -0.001 0.000 2.983 8 T HA 0.084 4.434 4.350 -0.000 0.000 0.250 8 T C 0.703 175.406 174.700 0.005 0.000 1.037 8 T CA 0.934 63.036 62.100 0.002 0.000 1.142 8 T CB -0.157 68.714 68.868 0.005 0.000 0.876 8 T HN 0.485 nan 8.240 nan 0.000 0.455 9 S N 0.265 115.971 115.700 0.009 0.000 2.599 9 S HA 0.682 5.152 4.470 -0.000 0.000 0.287 9 S C -0.568 174.040 174.600 0.014 0.000 1.105 9 S CA -1.185 57.022 58.200 0.011 0.000 0.899 9 S CB 1.159 64.368 63.200 0.015 0.000 1.100 9 S HN 0.355 nan 8.310 nan 0.000 0.482 10 I N 1.391 121.969 120.570 0.013 0.000 2.668 10 I HA 0.090 4.260 4.170 -0.000 0.000 0.285 10 I C -0.011 176.121 176.117 0.024 0.000 1.168 10 I CA -0.242 61.066 61.300 0.013 0.000 1.424 10 I CB -0.134 37.871 38.000 0.009 0.000 1.377 10 I HN 0.585 nan 8.210 nan 0.000 0.560 11 c N 5.497 124.113 118.600 0.028 0.000 2.350 11 c HA 0.358 4.928 4.570 -0.000 0.000 0.348 11 c C 0.969 175.080 174.090 0.035 0.000 1.260 11 c CA -0.679 55.678 56.329 0.047 0.000 1.966 11 c CB 0.688 43.241 42.510 0.071 0.000 2.380 11 c HN 0.902 nan 8.230 nan 0.000 0.535 12 S N 2.928 118.656 115.700 0.046 0.000 2.608 12 S HA 0.259 4.729 4.470 -0.000 0.000 0.261 12 S C 0.983 175.578 174.600 -0.008 0.000 1.314 12 S CA -0.451 57.761 58.200 0.020 0.000 0.992 12 S CB 0.274 63.515 63.200 0.068 0.000 0.935 12 S HN 0.639 nan 8.310 nan 0.000 0.564 13 L N -0.082 121.071 121.223 -0.115 0.000 2.131 13 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 13 L C 2.214 179.025 176.870 -0.098 0.000 1.092 13 L CA 1.378 56.127 54.840 -0.151 0.000 0.759 13 L CB -0.706 41.195 42.059 -0.263 0.000 0.903 13 L HN 0.713 nan 8.230 nan 0.000 0.435 14 Y N 0.220 120.534 120.300 0.024 0.000 2.242 14 Y HA -0.226 4.325 4.550 0.000 0.000 0.291 14 Y C 2.763 178.673 175.900 0.018 0.000 1.137 14 Y CA 0.909 59.019 58.100 0.016 0.000 1.181 14 Y CB -0.657 37.808 38.460 0.009 0.000 0.989 14 Y HN 0.210 nan 8.280 nan 0.000 0.527 15 Q N -0.224 119.683 119.800 0.179 0.000 2.084 15 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 15 Q C 2.224 178.309 176.000 0.142 0.000 0.978 15 Q CA 1.486 57.363 55.803 0.124 0.000 0.844 15 Q CB -0.353 28.453 28.738 0.114 0.000 0.898 15 Q HN 0.478 nan 8.270 nan 0.000 0.426 16 L N 0.483 121.800 121.223 0.156 0.000 2.141 16 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 16 L C 2.354 179.353 176.870 0.215 0.000 1.094 16 L CA 0.946 55.925 54.840 0.233 0.000 0.763 16 L CB -0.343 41.789 42.059 0.122 0.000 0.908 16 L HN 0.295 nan 8.230 nan 0.000 0.437 17 E N 0.520 120.791 120.200 0.119 0.000 2.273 17 E HA -0.242 4.108 4.350 -0.000 0.000 0.198 17 E C 1.709 178.329 176.600 0.034 0.000 1.002 17 E CA 0.936 57.389 56.400 0.087 0.000 0.828 17 E CB 0.082 29.844 29.700 0.104 0.000 0.747 17 E HN 0.495 nan 8.360 nan 0.000 0.491 18 N N -0.256 118.417 118.700 -0.045 0.000 2.348 18 N HA -0.177 4.563 4.740 -0.000 0.000 0.185 18 N C 0.698 176.025 175.510 -0.304 0.000 1.019 18 N CA 1.028 53.947 53.050 -0.219 0.000 0.880 18 N CB -0.117 38.158 38.487 -0.354 0.000 0.965 18 N HN 0.402 nan 8.380 nan 0.000 0.437 19 Y N 0.234 120.544 120.300 0.017 0.000 2.466 19 Y HA 0.183 4.732 4.550 -0.001 0.000 0.272 19 Y C 1.232 177.138 175.900 0.010 0.000 1.169 19 Y CA -0.713 57.394 58.100 0.012 0.000 1.285 19 Y CB -0.152 38.314 38.460 0.009 0.000 1.078 19 Y HN -0.086 nan 8.280 nan 0.000 0.523 20 C N 1.861 121.229 119.300 0.114 0.000 2.700 20 C HA 0.046 4.506 4.460 -0.000 0.000 0.397 20 C C 1.008 176.028 174.990 0.049 0.000 1.301 20 C CA -0.998 58.064 59.018 0.073 0.000 2.219 20 C CB -0.272 27.499 27.740 0.052 0.000 2.699 20 C HN 0.408 nan 8.230 nan 0.000 0.669 21 N N 0.000 118.724 118.700 0.041 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.067 53.050 0.028 0.000 0.885 21 N CB 0.000 38.502 38.487 0.024 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667