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_G 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 3.987 3.960 0.045 0.000 0.244 1 G C 0.000 174.911 174.900 0.018 0.000 0.946 1 G CA 0.000 45.124 45.100 0.041 0.000 0.502 2 I N -0.647 119.837 120.570 -0.143 0.000 4.399 2 I HA 0.374 4.371 4.170 -0.288 0.000 0.301 2 I C -0.193 175.779 176.117 -0.242 0.000 1.198 2 I CA 0.031 61.094 61.300 -0.394 0.000 1.315 2 I CB 1.034 38.442 38.000 -0.987 0.000 1.452 2 I HN -0.391 7.743 8.210 -0.127 0.000 0.457 3 V N 2.597 122.406 119.914 -0.176 0.000 2.229 3 V HA -0.252 3.794 4.120 -0.123 0.000 0.243 3 V C 1.781 177.836 176.094 -0.066 0.000 1.042 3 V CA 3.082 65.315 62.300 -0.112 0.000 1.000 3 V CB -0.973 30.799 31.823 -0.085 0.000 0.637 3 V HN -0.323 7.764 8.190 -0.170 0.000 0.446 4 E N -1.274 118.898 120.200 -0.046 0.000 2.331 4 E HA -0.251 4.087 4.350 -0.020 0.000 0.199 4 E C 1.440 178.033 176.600 -0.011 0.000 1.008 4 E CA 2.661 59.048 56.400 -0.022 0.000 0.843 4 E CB -0.333 29.359 29.700 -0.012 0.000 0.761 4 E HN 0.167 8.498 8.360 -0.050 0.000 0.507 5 Q N -2.804 116.989 119.800 -0.012 0.000 2.204 5 Q HA -0.066 4.290 4.340 0.026 0.000 0.198 5 Q C 1.111 177.121 176.000 0.017 0.000 0.946 5 Q CA 2.504 58.318 55.803 0.019 0.000 0.859 5 Q CB 0.473 29.245 28.738 0.057 0.000 0.946 5 Q HN -0.163 7.918 8.270 -0.035 0.168 0.474 6 c N -2.657 115.937 118.600 -0.011 0.000 2.791 6 c HA 0.257 4.838 4.570 0.018 0.000 0.288 6 c C 1.422 175.505 174.090 -0.013 0.000 1.271 6 c CA 0.161 56.488 56.329 -0.004 0.000 1.726 6 c CB -0.563 41.935 42.510 -0.020 0.000 2.145 6 c HN -0.061 8.055 8.230 -0.042 0.089 0.572 7 C N 0.915 120.201 119.300 -0.023 0.000 2.539 7 C HA -0.190 4.259 4.460 -0.019 0.000 0.271 7 C C 0.319 175.303 174.990 -0.010 0.000 1.412 7 C CA 2.695 61.701 59.018 -0.020 0.000 1.729 7 C CB -1.408 26.316 27.740 -0.026 0.000 1.739 7 C HN 0.749 8.847 8.230 -0.033 0.113 0.570 8 T N -1.123 113.429 114.554 -0.004 0.000 2.866 8 T HA -0.108 4.242 4.350 -0.001 0.000 0.250 8 T C 0.294 174.996 174.700 0.004 0.000 1.033 8 T CA 1.637 63.738 62.100 0.001 0.000 1.145 8 T CB 0.336 69.207 68.868 0.005 0.000 0.866 8 T HN -0.060 8.106 8.240 -0.003 0.072 0.434 9 S N -0.810 114.894 115.700 0.007 0.000 2.924 9 S HA 0.073 4.546 4.470 0.006 0.000 0.244 9 S C -0.983 173.624 174.600 0.012 0.000 0.842 9 S CA -0.184 58.021 58.200 0.009 0.000 1.086 9 S CB 0.804 64.011 63.200 0.011 0.000 1.295 9 S HN -0.345 7.970 8.310 0.009 0.000 0.500 10 I N -1.029 119.547 120.570 0.010 0.000 8.975 10 I HA -0.499 3.758 4.170 0.009 -0.082 0.126 10 I C -1.354 174.780 176.117 0.028 0.000 1.857 10 I CA 1.070 62.378 61.300 0.014 0.000 2.051 10 I CB -0.230 37.776 38.000 0.010 0.000 3.917 10 I HN -0.468 7.746 8.210 0.006 0.000 0.173 11 c N 4.252 122.875 118.600 0.038 0.000 2.328 11 c HA 0.159 4.767 4.570 0.064 0.000 0.378 11 c C 0.092 174.217 174.090 0.057 0.000 1.249 11 c CA -1.072 55.296 56.329 0.064 0.000 2.204 11 c CB 1.223 43.796 42.510 0.105 0.000 2.218 11 c HN 0.080 8.329 8.230 0.032 0.000 0.564 12 S N 0.024 115.769 115.700 0.075 0.000 2.645 12 S HA 0.127 4.624 4.470 0.044 0.000 0.266 12 S C 0.791 175.406 174.600 0.024 0.000 1.258 12 S CA -0.161 58.080 58.200 0.067 0.000 0.990 12 S CB 1.130 64.408 63.200 0.130 0.000 0.967 12 S HN 0.039 8.404 8.310 0.093 0.000 0.556 13 L N 2.317 123.494 121.223 -0.076 0.000 2.042 13 L HA -0.265 3.999 4.340 -0.126 0.000 0.210 13 L C 1.301 178.025 176.870 -0.242 0.000 1.076 13 L CA 3.450 58.160 54.840 -0.218 0.000 0.749 13 L CB -0.151 41.660 42.059 -0.412 0.000 0.893 13 L HN 0.555 8.744 8.230 -0.069 0.000 0.432 14 Y N -2.902 117.404 120.300 0.009 0.000 2.242 14 Y HA -0.342 4.201 4.550 -0.011 0.000 0.291 14 Y C 2.394 178.281 175.900 -0.021 0.000 1.137 14 Y CA 3.058 61.153 58.100 -0.009 0.000 1.181 14 Y CB -1.272 37.179 38.460 -0.014 0.000 0.989 14 Y HN -0.162 8.021 8.280 -0.162 0.000 0.527 15 Q N -1.721 118.172 119.800 0.155 0.000 2.181 15 Q HA -0.295 4.059 4.340 0.022 0.000 0.205 15 Q C 2.281 178.330 176.000 0.082 0.000 0.980 15 Q CA 3.107 58.962 55.803 0.087 0.000 0.862 15 Q CB -0.695 28.124 28.738 0.135 0.000 0.905 15 Q HN 0.136 8.514 8.270 0.181 0.000 0.429 16 L N -3.858 117.445 121.223 0.132 0.000 2.217 16 L HA -0.212 4.429 4.340 0.502 0.000 0.211 16 L C 2.367 179.310 176.870 0.122 0.000 1.107 16 L CA 2.135 57.110 54.840 0.226 0.000 0.783 16 L CB -0.332 41.800 42.059 0.121 0.000 0.919 16 L HN -0.586 7.586 8.230 0.090 0.112 0.442 17 E N -0.182 120.034 120.200 0.025 0.000 2.153 17 E HA -0.316 4.045 4.350 0.018 0.000 0.194 17 E C 2.191 178.745 176.600 -0.076 0.000 0.988 17 E CA 3.247 59.647 56.400 0.000 0.000 0.811 17 E CB -0.562 29.154 29.700 0.027 0.000 0.746 17 E HN -0.367 7.873 8.360 0.026 0.136 0.466 18 N N -2.043 116.521 118.700 -0.227 0.000 2.272 18 N HA -0.239 4.359 4.740 -0.237 0.000 0.185 18 N C 0.717 175.955 175.510 -0.452 0.000 1.014 18 N CA 1.966 54.769 53.050 -0.412 0.000 0.870 18 N CB -0.313 37.772 38.487 -0.670 0.000 0.975 18 N HN -0.549 7.688 8.380 -0.207 0.020 0.433 19 Y N -5.070 115.240 120.300 0.017 0.000 2.493 19 Y HA 0.017 4.573 4.550 0.011 0.000 0.275 19 Y C -0.263 175.642 175.900 0.008 0.000 1.183 19 Y CA -0.796 57.311 58.100 0.011 0.000 1.258 19 Y CB -1.083 37.382 38.460 0.008 0.000 1.108 19 Y HN -0.750 7.218 8.280 -0.285 0.141 0.521 20 C N 1.101 120.455 119.300 0.090 0.000 2.520 20 C HA 0.013 4.521 4.460 0.080 0.000 0.376 20 C C -0.553 174.464 174.990 0.046 0.000 1.268 20 C CA -0.213 58.844 59.018 0.065 0.000 2.414 20 C CB 0.184 27.945 27.740 0.036 0.000 2.521 20 C HN -0.181 7.859 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