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 5aiy_1_A 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 3.988 3.960 0.047 0.000 0.244 1 G C 0.000 174.912 174.900 0.021 0.000 0.946 1 G CA 0.000 45.125 45.100 0.042 0.000 0.502 2 I N -0.649 119.836 120.570 -0.141 0.000 4.399 2 I HA 0.374 4.373 4.170 -0.285 0.000 0.301 2 I C -0.194 175.778 176.117 -0.242 0.000 1.198 2 I CA 0.030 61.096 61.300 -0.391 0.000 1.315 2 I CB 1.033 38.443 38.000 -0.983 0.000 1.452 2 I HN -0.392 7.743 8.210 -0.125 0.000 0.457 3 V N 2.594 122.402 119.914 -0.176 0.000 2.229 3 V HA -0.255 3.791 4.120 -0.123 0.000 0.243 3 V C 1.783 177.838 176.094 -0.066 0.000 1.042 3 V CA 3.092 65.325 62.300 -0.112 0.000 1.000 3 V CB -0.977 30.795 31.823 -0.085 0.000 0.637 3 V HN -0.324 7.764 8.190 -0.170 0.000 0.446 4 E N -1.276 118.897 120.200 -0.046 0.000 2.331 4 E HA -0.253 4.085 4.350 -0.020 0.000 0.199 4 E C 1.453 178.047 176.600 -0.010 0.000 1.008 4 E CA 2.669 59.056 56.400 -0.022 0.000 0.843 4 E CB -0.334 29.359 29.700 -0.012 0.000 0.761 4 E HN 0.168 8.499 8.360 -0.050 0.000 0.507 5 Q N -2.800 116.993 119.800 -0.012 0.000 2.204 5 Q HA -0.067 4.288 4.340 0.026 0.000 0.198 5 Q C 1.111 177.121 176.000 0.016 0.000 0.946 5 Q CA 2.506 58.320 55.803 0.019 0.000 0.859 5 Q CB 0.467 29.239 28.738 0.057 0.000 0.946 5 Q HN -0.161 7.921 8.270 -0.035 0.167 0.474 6 c N -2.669 115.925 118.600 -0.011 0.000 2.791 6 c HA 0.259 4.839 4.570 0.018 0.000 0.288 6 c C 1.428 175.511 174.090 -0.013 0.000 1.271 6 c CA 0.164 56.490 56.329 -0.004 0.000 1.726 6 c CB -0.548 41.950 42.510 -0.020 0.000 2.145 6 c HN -0.053 8.062 8.230 -0.043 0.090 0.572 7 C N 0.919 120.205 119.300 -0.024 0.000 2.539 7 C HA -0.193 4.255 4.460 -0.019 0.000 0.271 7 C C 0.330 175.314 174.990 -0.010 0.000 1.412 7 C CA 2.722 61.728 59.018 -0.020 0.000 1.729 7 C CB -1.403 26.321 27.740 -0.026 0.000 1.739 7 C HN 0.744 8.841 8.230 -0.033 0.113 0.570 8 T N -1.108 113.444 114.554 -0.004 0.000 2.866 8 T HA -0.110 4.239 4.350 -0.001 0.000 0.250 8 T C 0.291 174.993 174.700 0.004 0.000 1.033 8 T CA 1.656 63.756 62.100 0.001 0.000 1.145 8 T CB 0.325 69.196 68.868 0.005 0.000 0.866 8 T HN -0.056 8.111 8.240 -0.003 0.072 0.434 9 S N -0.826 114.878 115.700 0.007 0.000 2.865 9 S HA 0.072 4.545 4.470 0.006 0.000 0.240 9 S C -0.984 173.623 174.600 0.012 0.000 0.795 9 S CA -0.186 58.020 58.200 0.009 0.000 1.073 9 S CB 0.812 64.019 63.200 0.011 0.000 1.393 9 S HN -0.351 7.965 8.310 0.009 0.000 0.491 10 I N -1.025 119.551 120.570 0.010 0.000 8.975 10 I HA -0.497 3.758 4.170 0.009 -0.079 0.126 10 I C -1.354 174.780 176.117 0.027 0.000 1.857 10 I CA 1.068 62.376 61.300 0.014 0.000 2.051 10 I CB -0.245 37.761 38.000 0.010 0.000 3.917 10 I HN -0.453 7.760 8.210 0.005 0.000 0.173 11 c N 4.347 122.970 118.600 0.038 0.000 2.328 11 c HA 0.156 4.765 4.570 0.064 0.000 0.378 11 c C 0.094 174.218 174.090 0.058 0.000 1.249 11 c CA -1.066 55.302 56.329 0.064 0.000 2.204 11 c CB 1.212 43.785 42.510 0.105 0.000 2.218 11 c HN 0.082 8.331 8.230 0.032 0.000 0.564 12 S N 0.030 115.776 115.700 0.075 0.000 2.632 12 S HA 0.127 4.624 4.470 0.045 0.000 0.267 12 S C 0.797 175.411 174.600 0.025 0.000 1.276 12 S CA -0.170 58.071 58.200 0.067 0.000 0.998 12 S CB 1.139 64.418 63.200 0.131 0.000 0.953 12 S HN 0.039 8.405 8.310 0.093 0.000 0.547 13 L N 2.374 123.552 121.223 -0.076 0.000 2.042 13 L HA -0.269 3.995 4.340 -0.126 0.000 0.210 13 L C 1.289 178.013 176.870 -0.242 0.000 1.076 13 L CA 3.463 58.172 54.840 -0.218 0.000 0.749 13 L CB -0.151 41.661 42.059 -0.411 0.000 0.893 13 L HN 0.562 8.751 8.230 -0.068 0.000 0.432 14 Y N -2.919 117.387 120.300 0.010 0.000 2.242 14 Y HA -0.342 4.202 4.550 -0.011 0.000 0.291 14 Y C 2.395 178.283 175.900 -0.020 0.000 1.137 14 Y CA 3.057 61.152 58.100 -0.008 0.000 1.181 14 Y CB -1.268 37.184 38.460 -0.014 0.000 0.989 14 Y HN -0.164 8.019 8.280 -0.161 0.000 0.527 15 Q N -1.711 118.183 119.800 0.156 0.000 2.181 15 Q HA -0.294 4.060 4.340 0.024 0.000 0.205 15 Q C 2.280 178.331 176.000 0.085 0.000 0.980 15 Q CA 3.106 58.963 55.803 0.089 0.000 0.862 15 Q CB -0.692 28.127 28.738 0.136 0.000 0.905 15 Q HN 0.130 8.510 8.270 0.182 0.000 0.429 16 L N -3.855 117.448 121.223 0.134 0.000 2.217 16 L HA -0.213 4.428 4.340 0.502 0.000 0.211 16 L C 2.365 179.310 176.870 0.125 0.000 1.107 16 L CA 2.140 57.117 54.840 0.227 0.000 0.783 16 L CB -0.331 41.801 42.059 0.121 0.000 0.919 16 L HN -0.567 7.606 8.230 0.091 0.112 0.442 17 E N -0.204 120.012 120.200 0.027 0.000 2.153 17 E HA -0.314 4.047 4.350 0.019 0.000 0.194 17 E C 2.196 178.751 176.600 -0.074 0.000 0.988 17 E CA 3.228 59.629 56.400 0.001 0.000 0.811 17 E CB -0.561 29.156 29.700 0.028 0.000 0.746 17 E HN -0.356 7.884 8.360 0.027 0.136 0.466 18 N N -2.007 116.558 118.700 -0.225 0.000 2.272 18 N HA -0.237 4.361 4.740 -0.237 0.000 0.185 18 N C 0.715 175.954 175.510 -0.452 0.000 1.014 18 N CA 1.951 54.754 53.050 -0.411 0.000 0.870 18 N CB -0.302 37.784 38.487 -0.669 0.000 0.975 18 N HN -0.555 7.584 8.380 -0.205 0.118 0.433 19 Y N -5.077 115.234 120.300 0.017 0.000 2.493 19 Y HA 0.017 4.573 4.550 0.011 0.000 0.275 19 Y C -0.262 175.642 175.900 0.008 0.000 1.183 19 Y CA -0.790 57.316 58.100 0.011 0.000 1.258 19 Y CB -1.072 37.392 38.460 0.008 0.000 1.108 19 Y HN -0.750 7.221 8.280 -0.278 0.142 0.521 20 C N 1.114 120.469 119.300 0.091 0.000 2.520 20 C HA 0.011 4.520 4.460 0.080 0.000 0.376 20 C C -0.538 174.480 174.990 0.046 0.000 1.268 20 C CA -0.205 58.852 59.018 0.065 0.000 2.414 20 C CB 0.179 27.940 27.740 0.036 0.000 2.521 20 C HN -0.192 7.850 8.230 0.023 0.203 0.618 21 N N 0.000 118.723 118.700 0.039 0.000 1.763 21 N HA 0.000 4.758 4.740 0.031 0.000 0.220 21 N CA 0.000 53.067 53.050 0.029 0.000 0.885 21 N CB 0.000 38.503 38.487 0.027 0.000 1.341 21 N HN 0.000 8.403 8.380 0.038 0.000 0.667