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 1xda_1_C 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 -0.001 0.000 0.244 1 G C 0.000 174.994 174.900 0.157 0.000 0.946 1 G CA 0.000 45.174 45.100 0.124 0.000 0.502 2 I N 0.180 120.811 120.570 0.101 0.000 2.361 2 I HA -0.108 4.062 4.170 -0.001 0.000 0.251 2 I C 2.326 178.352 176.117 -0.151 0.000 1.133 2 I CA 1.405 62.570 61.300 -0.226 0.000 1.413 2 I CB 0.002 37.560 38.000 -0.736 0.000 1.073 2 I HN 0.254 nan 8.210 nan 0.000 0.424 3 V N 0.693 120.562 119.914 -0.077 0.000 2.358 3 V HA -0.273 3.847 4.120 -0.001 0.000 0.246 3 V C 2.397 178.478 176.094 -0.021 0.000 1.047 3 V CA 2.216 64.483 62.300 -0.056 0.000 1.035 3 V CB -0.759 31.042 31.823 -0.037 0.000 0.658 3 V HN 0.510 nan 8.190 nan 0.000 0.452 4 E N -0.237 119.966 120.200 0.006 0.000 2.106 4 E HA -0.274 4.076 4.350 -0.001 0.000 0.192 4 E C 2.293 178.911 176.600 0.031 0.000 0.984 4 E CA 1.426 57.838 56.400 0.020 0.000 0.806 4 E CB -0.012 29.706 29.700 0.030 0.000 0.750 4 E HN 0.682 nan 8.360 nan 0.000 0.458 5 Q N -0.503 119.331 119.800 0.056 0.000 2.020 5 Q HA -0.105 4.235 4.340 -0.001 0.000 0.198 5 Q C 1.627 177.657 176.000 0.050 0.000 0.974 5 Q CA 1.669 57.521 55.803 0.080 0.000 0.829 5 Q CB 0.083 28.930 28.738 0.181 0.000 0.894 5 Q HN 0.382 nan 8.270 nan 0.000 0.433 6 c N -0.321 118.285 118.600 0.010 0.000 2.754 6 c HA 0.272 4.842 4.570 -0.001 0.000 0.276 6 c C 1.563 175.636 174.090 -0.028 0.000 1.264 6 c CA -0.635 55.684 56.329 -0.016 0.000 1.700 6 c CB -0.806 41.650 42.510 -0.090 0.000 1.885 6 c HN 0.598 nan 8.230 nan 0.000 0.607 7 C N 0.733 120.020 119.300 -0.022 0.000 3.183 7 C HA 0.103 4.562 4.460 -0.001 0.000 0.285 7 C C 2.390 177.377 174.990 -0.005 0.000 1.313 7 C CA 0.716 59.723 59.018 -0.018 0.000 1.711 7 C CB -1.413 26.312 27.740 -0.023 0.000 2.135 7 C HN 0.792 nan 8.230 nan 0.000 0.651 8 T N -4.234 110.322 114.554 0.003 0.000 2.971 8 T HA 0.196 4.545 4.350 -0.001 0.000 0.252 8 T C 0.476 175.183 174.700 0.012 0.000 1.022 8 T CA 0.188 62.292 62.100 0.008 0.000 0.980 8 T CB 0.303 69.178 68.868 0.011 0.000 1.044 8 T HN 0.151 nan 8.240 nan 0.000 0.501 9 S N 0.216 115.925 115.700 0.016 0.000 2.549 9 S HA 0.646 5.116 4.470 -0.001 0.000 0.280 9 S C -0.789 173.824 174.600 0.022 0.000 1.109 9 S CA -0.870 57.343 58.200 0.021 0.000 0.905 9 S CB 1.318 64.537 63.200 0.031 0.000 1.081 9 S HN 0.389 nan 8.310 nan 0.000 0.477 10 I N 2.270 122.853 120.570 0.022 0.000 2.452 10 I HA 0.167 4.337 4.170 -0.001 0.000 0.287 10 I C -0.068 176.072 176.117 0.039 0.000 1.079 10 I CA -0.179 61.135 61.300 0.023 0.000 1.387 10 I CB 0.178 38.190 38.000 0.020 0.000 1.404 10 I HN 0.435 nan 8.210 nan 0.000 0.522 11 c N 5.650 124.276 118.600 0.043 0.000 2.435 11 c HA 0.301 4.871 4.570 -0.001 0.000 0.375 11 c C 1.149 175.284 174.090 0.075 0.000 1.281 11 c CA -0.591 55.783 56.329 0.075 0.000 1.963 11 c CB 0.272 42.840 42.510 0.095 0.000 2.490 11 c HN 0.908 nan 8.230 nan 0.000 0.557 12 S N 3.420 119.184 115.700 0.107 0.000 2.626 12 S HA 0.275 4.744 4.470 -0.001 0.000 0.257 12 S C 1.025 175.676 174.600 0.084 0.000 1.288 12 S CA -0.430 57.842 58.200 0.121 0.000 0.980 12 S CB 0.260 63.590 63.200 0.217 0.000 0.975 12 S HN 0.620 nan 8.310 nan 0.000 0.577 13 L N -0.367 120.850 121.223 -0.009 0.000 2.083 13 L HA -0.097 4.242 4.340 -0.001 0.000 0.209 13 L C 2.362 179.149 176.870 -0.139 0.000 1.083 13 L CA 1.419 56.176 54.840 -0.138 0.000 0.752 13 L CB -0.809 41.059 42.059 -0.317 0.000 0.899 13 L HN 0.716 nan 8.230 nan 0.000 0.433 14 Y N 0.147 120.469 120.300 0.037 0.000 2.224 14 Y HA -0.246 4.304 4.550 0.000 0.000 0.289 14 Y C 2.784 178.706 175.900 0.037 0.000 1.146 14 Y CA 1.174 59.291 58.100 0.028 0.000 1.182 14 Y CB -0.489 37.980 38.460 0.016 0.000 0.983 14 Y HN 0.195 nan 8.280 nan 0.000 0.524 15 Q N -0.176 119.758 119.800 0.224 0.000 2.119 15 Q HA -0.127 4.212 4.340 -0.001 0.000 0.201 15 Q C 2.225 178.401 176.000 0.293 0.000 0.972 15 Q CA 1.261 57.175 55.803 0.185 0.000 0.847 15 Q CB -0.236 28.614 28.738 0.186 0.000 0.903 15 Q HN 0.510 nan 8.270 nan 0.000 0.433 16 L N 0.637 122.022 121.223 0.271 0.000 2.056 16 L HA -0.181 4.159 4.340 -0.001 0.000 0.207 16 L C 2.448 179.519 176.870 0.335 0.000 1.078 16 L CA 1.143 56.188 54.840 0.341 0.000 0.749 16 L CB -0.393 41.735 42.059 0.114 0.000 0.901 16 L HN 0.295 nan 8.230 nan 0.000 0.433 17 E N 0.450 120.734 120.200 0.141 0.000 2.331 17 E HA -0.275 4.074 4.350 -0.001 0.000 0.199 17 E C 1.704 178.336 176.600 0.054 0.000 1.008 17 E CA 1.004 57.450 56.400 0.078 0.000 0.843 17 E CB 0.024 29.736 29.700 0.021 0.000 0.761 17 E HN 0.385 nan 8.360 nan 0.000 0.507 18 N N -0.615 118.070 118.700 -0.025 0.000 2.289 18 N HA -0.150 4.590 4.740 -0.001 0.000 0.184 18 N C 0.567 175.927 175.510 -0.251 0.000 1.016 18 N CA 1.052 53.972 53.050 -0.216 0.000 0.872 18 N CB -0.063 38.151 38.487 -0.454 0.000 0.973 18 N HN 0.303 nan 8.380 nan 0.000 0.433 19 Y N -0.985 119.321 120.300 0.010 0.000 2.466 19 Y HA 0.304 4.854 4.550 -0.001 0.000 0.272 19 Y C 0.830 176.732 175.900 0.002 0.000 1.169 19 Y CA -0.813 57.291 58.100 0.006 0.000 1.285 19 Y CB -0.528 37.935 38.460 0.004 0.000 1.078 19 Y HN -0.058 nan 8.280 nan 0.000 0.523 20 C N 1.210 120.584 119.300 0.123 0.000 2.656 20 C HA 0.093 4.552 4.460 -0.001 0.000 0.391 20 C C 1.097 176.114 174.990 0.046 0.000 1.300 20 C CA -0.860 58.202 59.018 0.073 0.000 2.302 20 C CB -0.367 27.401 27.740 0.046 0.000 2.655 20 C HN 0.467 nan 8.230 nan 0.000 0.656 21 N N 0.000 118.721 118.700 0.035 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.064 53.050 0.023 0.000 0.885 21 N CB 0.000 38.499 38.487 0.020 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667