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 1znj_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 3.957 3.960 -0.004 0.000 0.244 1 G C 0.000 174.910 174.900 0.017 0.000 0.946 1 G CA 0.000 45.129 45.100 0.047 0.000 0.502 2 I N 0.110 120.630 120.570 -0.085 0.000 2.208 2 I HA -0.147 4.020 4.170 -0.004 0.000 0.245 2 I C 2.567 178.591 176.117 -0.156 0.000 1.097 2 I CA 1.627 62.761 61.300 -0.277 0.000 1.363 2 I CB -0.054 37.611 38.000 -0.559 0.000 1.051 2 I HN 0.247 nan 8.210 nan 0.000 0.413 3 V N 0.877 120.728 119.914 -0.104 0.000 2.343 3 V HA -0.282 3.835 4.120 -0.004 0.000 0.247 3 V C 2.327 178.399 176.094 -0.037 0.000 1.051 3 V CA 2.123 64.383 62.300 -0.067 0.000 1.036 3 V CB -0.765 31.028 31.823 -0.050 0.000 0.654 3 V HN 0.440 nan 8.190 nan 0.000 0.451 4 E N 0.052 120.239 120.200 -0.022 0.000 2.077 4 E HA -0.185 4.162 4.350 -0.004 0.000 0.193 4 E C 2.347 178.951 176.600 0.006 0.000 0.989 4 E CA 1.174 57.573 56.400 -0.002 0.000 0.800 4 E CB -0.211 29.495 29.700 0.009 0.000 0.746 4 E HN 0.633 nan 8.360 nan 0.000 0.452 5 Q N -0.949 118.859 119.800 0.014 0.000 2.302 5 Q HA 0.063 4.401 4.340 -0.004 0.000 0.202 5 Q C 1.688 177.698 176.000 0.015 0.000 0.936 5 Q CA 0.797 56.619 55.803 0.033 0.000 0.886 5 Q CB 0.215 29.004 28.738 0.084 0.000 0.986 5 Q HN 0.337 nan 8.270 nan 0.000 0.487 6 c N -0.303 118.286 118.600 -0.019 0.000 2.906 6 c HA 0.229 4.796 4.570 -0.004 0.000 0.274 6 c C 1.870 175.944 174.090 -0.027 0.000 1.257 6 c CA -0.600 55.714 56.329 -0.025 0.000 1.695 6 c CB -0.620 41.853 42.510 -0.060 0.000 1.958 6 c HN 0.485 nan 8.230 nan 0.000 0.619 7 C N 0.555 119.840 119.300 -0.025 0.000 2.855 7 C HA 0.132 4.590 4.460 -0.004 0.000 0.279 7 C C 2.432 177.415 174.990 -0.011 0.000 1.270 7 C CA 0.916 59.921 59.018 -0.021 0.000 1.702 7 C CB -1.696 26.028 27.740 -0.027 0.000 1.949 7 C HN 0.776 nan 8.230 nan 0.000 0.618 8 T N -0.754 113.797 114.554 -0.005 0.000 3.098 8 T HA 0.128 4.476 4.350 -0.004 0.000 0.246 8 T C 0.576 175.278 174.700 0.004 0.000 0.983 8 T CA 0.760 62.860 62.100 0.000 0.000 1.094 8 T CB 0.009 68.879 68.868 0.003 0.000 1.035 8 T HN 0.407 nan 8.240 nan 0.000 0.456 9 S N 0.877 116.582 115.700 0.008 0.000 2.536 9 S HA 0.689 5.157 4.470 -0.004 0.000 0.298 9 S C -0.345 174.262 174.600 0.013 0.000 1.083 9 S CA -0.922 57.285 58.200 0.012 0.000 0.995 9 S CB 1.064 64.274 63.200 0.017 0.000 1.058 9 S HN 0.450 nan 8.310 nan 0.000 0.488 10 I N 1.614 122.192 120.570 0.012 0.000 2.821 10 I HA -0.030 4.137 4.170 -0.004 0.000 0.294 10 I C 0.071 176.200 176.117 0.021 0.000 1.210 10 I CA 0.002 61.309 61.300 0.011 0.000 1.430 10 I CB -0.218 37.789 38.000 0.011 0.000 1.356 10 I HN 0.613 nan 8.210 nan 0.000 0.563 11 c N 5.787 124.397 118.600 0.017 0.000 2.365 11 c HA 0.385 4.952 4.570 -0.004 0.000 0.351 11 c C 0.854 174.954 174.090 0.017 0.000 1.240 11 c CA -0.608 55.744 56.329 0.038 0.000 2.062 11 c CB 0.726 43.266 42.510 0.050 0.000 2.387 11 c HN 0.886 nan 8.230 nan 0.000 0.537 12 S N 2.948 118.668 115.700 0.033 0.000 2.632 12 S HA 0.385 4.853 4.470 -0.004 0.000 0.267 12 S C 0.940 175.441 174.600 -0.164 0.000 1.276 12 S CA -0.676 57.491 58.200 -0.055 0.000 0.998 12 S CB 0.386 63.631 63.200 0.074 0.000 0.953 12 S HN 0.639 nan 8.310 nan 0.000 0.547 13 L N 0.090 121.065 121.223 -0.413 0.000 2.187 13 L HA -0.160 4.177 4.340 -0.004 0.000 0.213 13 L C 2.077 178.735 176.870 -0.353 0.000 1.100 13 L CA 1.464 56.069 54.840 -0.393 0.000 0.765 13 L CB -0.855 40.944 42.059 -0.433 0.000 0.904 13 L HN 0.772 nan 8.230 nan 0.000 0.437 14 Y N -0.251 120.067 120.300 0.030 0.000 2.263 14 Y HA -0.172 4.379 4.550 0.002 0.000 0.292 14 Y C 2.710 178.626 175.900 0.028 0.000 1.130 14 Y CA 0.563 58.676 58.100 0.022 0.000 1.179 14 Y CB -0.774 37.693 38.460 0.012 0.000 0.998 14 Y HN 0.198 nan 8.280 nan 0.000 0.532 15 Q N 0.347 120.251 119.800 0.173 0.000 2.123 15 Q HA -0.073 4.264 4.340 -0.004 0.000 0.199 15 Q C 2.215 178.331 176.000 0.194 0.000 0.966 15 Q CA 1.298 57.189 55.803 0.147 0.000 0.845 15 Q CB -0.350 28.483 28.738 0.159 0.000 0.907 15 Q HN 0.502 nan 8.270 nan 0.000 0.439 16 L N 0.947 122.274 121.223 0.172 0.000 2.083 16 L HA -0.197 4.141 4.340 -0.004 0.000 0.209 16 L C 2.415 179.447 176.870 0.269 0.000 1.083 16 L CA 1.190 56.186 54.840 0.260 0.000 0.752 16 L CB -0.386 41.723 42.059 0.083 0.000 0.899 16 L HN 0.311 nan 8.230 nan 0.000 0.433 17 E N 0.505 120.774 120.200 0.116 0.000 2.267 17 E HA -0.213 4.135 4.350 -0.004 0.000 0.197 17 E C 1.304 177.913 176.600 0.014 0.000 0.998 17 E CA 0.928 57.367 56.400 0.065 0.000 0.830 17 E CB 0.123 29.853 29.700 0.050 0.000 0.751 17 E HN 0.513 nan 8.360 nan 0.000 0.491 18 N N -0.295 118.353 118.700 -0.086 0.000 2.521 18 N HA -0.094 4.643 4.740 -0.004 0.000 0.188 18 N C 0.105 175.388 175.510 -0.379 0.000 1.146 18 N CA 0.609 53.503 53.050 -0.259 0.000 0.893 18 N CB 0.129 38.405 38.487 -0.351 0.000 0.975 18 N HN 0.357 nan 8.380 nan 0.000 0.451 19 Y N -0.094 120.211 120.300 0.008 0.000 2.444 19 Y HA 0.239 4.785 4.550 -0.007 0.000 0.249 19 Y C 1.141 177.042 175.900 0.002 0.000 1.134 19 Y CA -0.874 57.228 58.100 0.004 0.000 1.261 19 Y CB 0.010 38.471 38.460 0.001 0.000 1.143 19 Y HN -0.065 nan 8.280 nan 0.000 0.523 20 C N 1.276 120.640 119.300 0.107 0.000 2.649 20 C HA 0.091 4.548 4.460 -0.004 0.000 0.377 20 C C 1.034 176.049 174.990 0.042 0.000 1.321 20 C CA -0.863 58.195 59.018 0.066 0.000 2.368 20 C CB -0.386 27.380 27.740 0.044 0.000 2.597 20 C HN 0.470 nan 8.230 nan 0.000 0.678 21 N N 0.000 118.720 118.700 0.033 0.000 1.763 21 N HA 0.000 4.737 4.740 -0.004 0.000 0.220 21 N CA 0.000 53.064 53.050 0.023 0.000 0.885 21 N CB 0.000 38.498 38.487 0.019 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667