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_K 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 0.000 174.937 174.900 0.062 0.000 0.946 1 G CA 0.000 45.155 45.100 0.092 0.000 0.502 2 I N 0.648 121.181 120.570 -0.061 0.000 2.286 2 I HA -0.120 4.050 4.170 -0.000 0.000 0.248 2 I C 2.549 178.578 176.117 -0.147 0.000 1.115 2 I CA 1.561 62.684 61.300 -0.295 0.000 1.392 2 I CB -0.086 37.437 38.000 -0.794 0.000 1.065 2 I HN 0.193 nan 8.210 nan 0.000 0.418 3 V N 0.911 120.767 119.914 -0.097 0.000 2.307 3 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 3 V C 2.367 178.445 176.094 -0.028 0.000 1.045 3 V CA 1.912 64.175 62.300 -0.061 0.000 1.024 3 V CB -0.741 31.054 31.823 -0.047 0.000 0.651 3 V HN 0.395 nan 8.190 nan 0.000 0.449 4 E N 0.013 120.208 120.200 -0.009 0.000 2.058 4 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 4 E C 2.221 178.832 176.600 0.018 0.000 0.997 4 E CA 1.500 57.905 56.400 0.008 0.000 0.801 4 E CB -0.369 29.342 29.700 0.019 0.000 0.746 4 E HN 0.622 nan 8.360 nan 0.000 0.450 5 Q N -1.012 118.808 119.800 0.034 0.000 2.119 5 Q HA -0.098 4.242 4.340 -0.000 0.000 0.201 5 Q C 0.956 176.978 176.000 0.037 0.000 0.972 5 Q CA 1.503 57.341 55.803 0.057 0.000 0.847 5 Q CB 0.116 28.931 28.738 0.128 0.000 0.903 5 Q HN 0.358 nan 8.270 nan 0.000 0.433 6 c N -1.840 116.765 118.600 0.007 0.000 3.491 6 c HA 0.286 4.856 4.570 -0.000 0.000 0.298 6 c C 1.744 175.825 174.090 -0.014 0.000 1.424 6 c CA -0.697 55.631 56.329 -0.002 0.000 1.772 6 c CB -0.221 42.275 42.510 -0.023 0.000 2.447 6 c HN 0.572 nan 8.230 nan 0.000 0.670 7 C N 1.334 120.624 119.300 -0.016 0.000 2.780 7 C HA 0.057 4.517 4.460 -0.000 0.000 0.267 7 C C 2.672 177.658 174.990 -0.008 0.000 1.266 7 C CA 1.276 60.284 59.018 -0.016 0.000 1.709 7 C CB -1.373 26.353 27.740 -0.023 0.000 1.975 7 C HN 0.805 nan 8.230 nan 0.000 0.582 8 T N -1.282 113.271 114.554 -0.002 0.000 3.021 8 T HA 0.098 4.448 4.350 -0.000 0.000 0.245 8 T C 0.679 175.381 174.700 0.004 0.000 1.028 8 T CA 0.861 62.962 62.100 0.001 0.000 1.139 8 T CB -0.114 68.756 68.868 0.004 0.000 0.884 8 T HN 0.464 nan 8.240 nan 0.000 0.457 9 S N 0.449 116.153 115.700 0.008 0.000 2.599 9 S HA 0.709 5.179 4.470 -0.000 0.000 0.287 9 S C -0.459 174.148 174.600 0.012 0.000 1.105 9 S CA -1.187 57.019 58.200 0.010 0.000 0.899 9 S CB 1.180 64.389 63.200 0.014 0.000 1.100 9 S HN 0.384 nan 8.310 nan 0.000 0.482 10 I N 1.000 121.577 120.570 0.012 0.000 2.692 10 I HA 0.163 4.333 4.170 -0.000 0.000 0.284 10 I C -0.075 176.055 176.117 0.022 0.000 1.159 10 I CA -0.377 60.930 61.300 0.011 0.000 1.423 10 I CB 0.060 38.065 38.000 0.008 0.000 1.380 10 I HN 0.557 nan 8.210 nan 0.000 0.580 11 c N 4.760 123.373 118.600 0.023 0.000 2.355 11 c HA 0.420 4.990 4.570 -0.000 0.000 0.332 11 c C 0.793 174.901 174.090 0.031 0.000 1.255 11 c CA -0.630 55.724 56.329 0.041 0.000 1.792 11 c CB 1.034 43.579 42.510 0.058 0.000 2.300 11 c HN 0.914 nan 8.230 nan 0.000 0.515 12 S N 2.917 118.643 115.700 0.044 0.000 2.614 12 S HA 0.306 4.776 4.470 -0.000 0.000 0.265 12 S C 1.026 175.620 174.600 -0.010 0.000 1.303 12 S CA -0.511 57.701 58.200 0.020 0.000 1.000 12 S CB 0.313 63.557 63.200 0.074 0.000 0.935 12 S HN 0.646 nan 8.310 nan 0.000 0.551 13 L N 0.087 121.243 121.223 -0.112 0.000 2.079 13 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 13 L C 2.228 179.034 176.870 -0.106 0.000 1.081 13 L CA 1.531 56.281 54.840 -0.150 0.000 0.752 13 L CB -0.781 41.120 42.059 -0.262 0.000 0.896 13 L HN 0.725 nan 8.230 nan 0.000 0.433 14 Y N 0.307 120.623 120.300 0.027 0.000 2.224 14 Y HA -0.259 4.291 4.550 -0.000 0.000 0.289 14 Y C 2.765 178.681 175.900 0.027 0.000 1.146 14 Y CA 1.091 59.204 58.100 0.022 0.000 1.182 14 Y CB -0.668 37.799 38.460 0.013 0.000 0.983 14 Y HN 0.249 nan 8.280 nan 0.000 0.524 15 Q N -0.425 119.484 119.800 0.182 0.000 2.123 15 Q HA -0.106 4.234 4.340 -0.000 0.000 0.199 15 Q C 2.220 178.316 176.000 0.160 0.000 0.966 15 Q CA 1.162 57.047 55.803 0.135 0.000 0.845 15 Q CB -0.257 28.553 28.738 0.120 0.000 0.907 15 Q HN 0.477 nan 8.270 nan 0.000 0.439 16 L N 0.556 121.878 121.223 0.165 0.000 2.141 16 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 16 L C 2.264 179.273 176.870 0.232 0.000 1.094 16 L CA 0.896 55.879 54.840 0.238 0.000 0.763 16 L CB -0.285 41.842 42.059 0.113 0.000 0.908 16 L HN 0.288 nan 8.230 nan 0.000 0.437 17 E N 0.366 120.645 120.200 0.131 0.000 2.267 17 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 17 E C 1.669 178.300 176.600 0.051 0.000 0.998 17 E CA 0.576 57.034 56.400 0.097 0.000 0.830 17 E CB 0.118 29.880 29.700 0.103 0.000 0.751 17 E HN 0.470 nan 8.360 nan 0.000 0.491 18 N N -0.219 118.473 118.700 -0.013 0.000 2.348 18 N HA -0.177 4.563 4.740 -0.000 0.000 0.185 18 N C 0.675 176.009 175.510 -0.294 0.000 1.019 18 N CA 1.038 53.972 53.050 -0.193 0.000 0.880 18 N CB -0.102 38.188 38.487 -0.329 0.000 0.965 18 N HN 0.385 nan 8.380 nan 0.000 0.437 19 Y N 0.054 120.364 120.300 0.016 0.000 2.466 19 Y HA 0.186 4.736 4.550 0.000 0.000 0.272 19 Y C 1.227 177.132 175.900 0.009 0.000 1.169 19 Y CA -0.703 57.403 58.100 0.011 0.000 1.285 19 Y CB -0.123 38.342 38.460 0.008 0.000 1.078 19 Y HN -0.086 nan 8.280 nan 0.000 0.523 20 C N 1.261 120.628 119.300 0.113 0.000 2.705 20 C HA 0.039 4.499 4.460 -0.000 0.000 0.382 20 C C 1.064 176.083 174.990 0.048 0.000 1.322 20 C CA -0.861 58.200 59.018 0.072 0.000 2.290 20 C CB -0.447 27.324 27.740 0.052 0.000 2.650 20 C HN 0.497 nan 8.230 nan 0.000 0.695 21 N N 0.000 118.723 118.700 0.039 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.066 53.050 0.027 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