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 1qiz_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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.912 174.900 0.020 0.000 0.946 1 G CA 0.000 45.141 45.100 0.069 0.000 0.502 2 I N 0.022 120.506 120.570 -0.142 0.000 2.226 2 I HA -0.131 4.038 4.170 -0.002 0.000 0.245 2 I C 2.476 178.481 176.117 -0.187 0.000 1.100 2 I CA 1.454 62.526 61.300 -0.380 0.000 1.374 2 I CB -0.016 37.481 38.000 -0.838 0.000 1.057 2 I HN 0.250 nan 8.210 nan 0.000 0.413 3 V N 0.913 120.753 119.914 -0.124 0.000 2.427 3 V HA -0.247 3.872 4.120 -0.002 0.000 0.248 3 V C 2.314 178.385 176.094 -0.038 0.000 1.051 3 V CA 1.834 64.090 62.300 -0.073 0.000 1.048 3 V CB -0.697 31.092 31.823 -0.056 0.000 0.666 3 V HN 0.415 nan 8.190 nan 0.000 0.456 4 E N -0.087 120.099 120.200 -0.023 0.000 2.047 4 E HA -0.172 4.177 4.350 -0.002 0.000 0.191 4 E C 2.353 178.960 176.600 0.011 0.000 0.987 4 E CA 1.020 57.419 56.400 -0.001 0.000 0.799 4 E CB -0.289 29.417 29.700 0.011 0.000 0.752 4 E HN 0.528 nan 8.360 nan 0.000 0.449 5 Q N -1.012 118.802 119.800 0.024 0.000 2.245 5 Q HA 0.016 4.355 4.340 -0.002 0.000 0.201 5 Q C 1.351 177.372 176.000 0.035 0.000 0.955 5 Q CA 0.851 56.684 55.803 0.049 0.000 0.870 5 Q CB 0.195 29.000 28.738 0.112 0.000 0.945 5 Q HN 0.336 nan 8.270 nan 0.000 0.461 6 c N -1.324 117.280 118.600 0.007 0.000 3.385 6 c HA 0.279 4.848 4.570 -0.002 0.000 0.288 6 c C 1.697 175.783 174.090 -0.008 0.000 1.429 6 c CA -0.788 55.543 56.329 0.004 0.000 1.778 6 c CB -0.552 41.951 42.510 -0.011 0.000 2.503 6 c HN 0.430 nan 8.230 nan 0.000 0.646 7 C N 0.832 120.125 119.300 -0.012 0.000 2.906 7 C HA 0.139 4.598 4.460 -0.002 0.000 0.274 7 C C 2.155 177.142 174.990 -0.005 0.000 1.257 7 C CA 0.670 59.680 59.018 -0.013 0.000 1.695 7 C CB -1.442 26.286 27.740 -0.020 0.000 1.958 7 C HN 0.726 nan 8.230 nan 0.000 0.619 8 T N -1.744 112.810 114.554 0.001 0.000 3.028 8 T HA 0.093 4.442 4.350 -0.002 0.000 0.250 8 T C 0.677 175.380 174.700 0.006 0.000 0.979 8 T CA 0.460 62.562 62.100 0.003 0.000 1.004 8 T CB 0.251 69.122 68.868 0.004 0.000 1.120 8 T HN 0.248 nan 8.240 nan 0.000 0.482 9 S N 0.757 116.463 115.700 0.010 0.000 2.509 9 S HA 0.627 5.097 4.470 -0.002 0.000 0.297 9 S C -0.354 174.256 174.600 0.018 0.000 1.118 9 S CA -0.656 57.553 58.200 0.015 0.000 1.074 9 S CB 0.461 63.673 63.200 0.020 0.000 1.038 9 S HN 0.247 nan 8.310 nan 0.000 0.498 10 I N 2.931 123.512 120.570 0.019 0.000 2.556 10 I HA 0.144 4.313 4.170 -0.002 0.000 0.284 10 I C 0.045 176.182 176.117 0.034 0.000 1.114 10 I CA -0.189 61.124 61.300 0.021 0.000 1.418 10 I CB 0.387 38.397 38.000 0.018 0.000 1.394 10 I HN 0.462 nan 8.210 nan 0.000 0.552 11 c N 5.431 124.053 118.600 0.038 0.000 2.388 11 c HA 0.367 4.936 4.570 -0.002 0.000 0.362 11 c C 0.889 175.015 174.090 0.059 0.000 1.266 11 c CA -0.630 55.735 56.329 0.060 0.000 2.028 11 c CB 0.411 42.965 42.510 0.075 0.000 2.440 11 c HN 0.899 nan 8.230 nan 0.000 0.547 12 S N 3.386 119.135 115.700 0.082 0.000 2.624 12 S HA 0.325 4.794 4.470 -0.002 0.000 0.263 12 S C 1.038 175.672 174.600 0.057 0.000 1.287 12 S CA -0.638 57.608 58.200 0.075 0.000 0.990 12 S CB 0.366 63.655 63.200 0.148 0.000 0.950 12 S HN 0.631 nan 8.310 nan 0.000 0.561 13 L N -0.380 120.827 121.223 -0.028 0.000 2.083 13 L HA -0.124 4.215 4.340 -0.002 0.000 0.209 13 L C 2.307 179.165 176.870 -0.020 0.000 1.083 13 L CA 1.423 56.221 54.840 -0.070 0.000 0.752 13 L CB -0.765 41.179 42.059 -0.192 0.000 0.899 13 L HN 0.668 nan 8.230 nan 0.000 0.433 14 Y N 0.568 120.881 120.300 0.022 0.000 2.069 14 Y HA -0.361 4.188 4.550 -0.001 0.000 0.278 14 Y C 2.850 178.759 175.900 0.014 0.000 1.175 14 Y CA 1.720 59.828 58.100 0.013 0.000 1.134 14 Y CB -0.704 37.762 38.460 0.009 0.000 0.965 14 Y HN 0.227 nan 8.280 nan 0.000 0.498 15 Q N -0.665 119.264 119.800 0.216 0.000 2.123 15 Q HA -0.110 4.229 4.340 -0.002 0.000 0.199 15 Q C 2.269 178.362 176.000 0.155 0.000 0.966 15 Q CA 0.932 56.820 55.803 0.142 0.000 0.845 15 Q CB -0.197 28.626 28.738 0.141 0.000 0.907 15 Q HN 0.467 nan 8.270 nan 0.000 0.439 16 L N 0.266 121.592 121.223 0.171 0.000 2.201 16 L HA -0.151 4.188 4.340 -0.002 0.000 0.212 16 L C 2.139 179.133 176.870 0.207 0.000 1.105 16 L CA 0.858 55.840 54.840 0.237 0.000 0.775 16 L CB -0.239 41.900 42.059 0.132 0.000 0.913 16 L HN 0.296 nan 8.230 nan 0.000 0.440 17 E N 0.305 120.570 120.200 0.108 0.000 2.333 17 E HA -0.201 4.148 4.350 -0.002 0.000 0.198 17 E C 1.605 178.203 176.600 -0.002 0.000 1.007 17 E CA 0.515 56.953 56.400 0.064 0.000 0.845 17 E CB 0.171 29.912 29.700 0.069 0.000 0.766 17 E HN 0.461 nan 8.360 nan 0.000 0.507 18 N N -0.251 118.386 118.700 -0.106 0.000 2.381 18 N HA -0.141 4.598 4.740 -0.002 0.000 0.182 18 N C 0.400 175.653 175.510 -0.428 0.000 1.025 18 N CA 0.880 53.745 53.050 -0.308 0.000 0.888 18 N CB -0.001 38.199 38.487 -0.479 0.000 0.965 18 N HN 0.356 nan 8.380 nan 0.000 0.438 19 Y N -0.128 120.182 120.300 0.017 0.000 2.461 19 Y HA 0.221 4.770 4.550 -0.001 0.000 0.277 19 Y C 0.905 176.812 175.900 0.010 0.000 1.182 19 Y CA -0.761 57.346 58.100 0.012 0.000 1.276 19 Y CB -0.220 38.246 38.460 0.011 0.000 1.087 19 Y HN -0.101 nan 8.280 nan 0.000 0.519 20 C N 1.108 120.459 119.300 0.085 0.000 2.534 20 C HA 0.185 4.644 4.460 -0.002 0.000 0.385 20 C C 0.922 175.935 174.990 0.039 0.000 1.264 20 C CA -1.018 58.037 59.018 0.062 0.000 2.342 20 C CB -0.198 27.566 27.740 0.040 0.000 2.564 20 C HN 0.509 nan 8.230 nan 0.000 0.603 21 N N 0.000 118.721 118.700 0.035 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 21 N CA 0.000 53.065 53.050 0.024 0.000 0.885 21 N CB 0.000 38.500 38.487 0.022 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667