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_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 3.987 3.960 0.045 0.000 0.244 1 G C 0.000 174.910 174.900 0.017 0.000 0.946 1 G CA 0.000 45.124 45.100 0.040 0.000 0.502 2 I N -0.657 119.826 120.570 -0.145 0.000 4.399 2 I HA 0.372 4.367 4.170 -0.292 0.000 0.301 2 I C -0.198 175.774 176.117 -0.243 0.000 1.198 2 I CA 0.034 61.096 61.300 -0.396 0.000 1.315 2 I CB 1.031 38.438 38.000 -0.988 0.000 1.452 2 I HN -0.391 7.742 8.210 -0.128 0.000 0.457 3 V N 2.605 122.413 119.914 -0.177 0.000 2.229 3 V HA -0.253 3.794 4.120 -0.122 0.000 0.243 3 V C 1.780 177.835 176.094 -0.066 0.000 1.042 3 V CA 3.084 65.317 62.300 -0.112 0.000 1.000 3 V CB -0.974 30.798 31.823 -0.085 0.000 0.637 3 V HN -0.323 7.764 8.190 -0.171 0.000 0.446 4 E N -1.282 118.890 120.200 -0.046 0.000 2.331 4 E HA -0.251 4.087 4.350 -0.020 0.000 0.199 4 E C 1.420 178.013 176.600 -0.011 0.000 1.008 4 E CA 2.650 59.037 56.400 -0.022 0.000 0.843 4 E CB -0.332 29.360 29.700 -0.013 0.000 0.761 4 E HN 0.165 8.495 8.360 -0.050 0.000 0.507 5 Q N -2.810 116.982 119.800 -0.012 0.000 2.204 5 Q HA -0.065 4.290 4.340 0.026 0.000 0.198 5 Q C 1.114 177.124 176.000 0.016 0.000 0.946 5 Q CA 2.502 58.317 55.803 0.019 0.000 0.859 5 Q CB 0.481 29.252 28.738 0.056 0.000 0.946 5 Q HN -0.168 7.913 8.270 -0.035 0.168 0.474 6 c N -2.657 115.936 118.600 -0.011 0.000 2.791 6 c HA 0.257 4.837 4.570 0.018 0.000 0.288 6 c C 1.423 175.506 174.090 -0.013 0.000 1.271 6 c CA 0.163 56.489 56.329 -0.004 0.000 1.726 6 c CB -0.562 41.937 42.510 -0.020 0.000 2.145 6 c HN -0.060 8.056 8.230 -0.043 0.089 0.572 7 C N 0.916 120.202 119.300 -0.023 0.000 2.539 7 C HA -0.188 4.261 4.460 -0.019 0.000 0.271 7 C C 0.312 175.296 174.990 -0.010 0.000 1.412 7 C CA 2.677 61.684 59.018 -0.020 0.000 1.729 7 C CB -1.416 26.308 27.740 -0.026 0.000 1.739 7 C HN 0.741 8.839 8.230 -0.033 0.113 0.570 8 T N -1.117 113.434 114.554 -0.004 0.000 2.866 8 T HA -0.108 4.241 4.350 -0.001 0.000 0.250 8 T C 0.295 174.998 174.700 0.004 0.000 1.033 8 T CA 1.644 63.744 62.100 0.001 0.000 1.145 8 T CB 0.339 69.210 68.868 0.005 0.000 0.866 8 T HN -0.060 8.106 8.240 -0.003 0.073 0.434 9 S N -0.829 114.876 115.700 0.007 0.000 2.865 9 S HA 0.073 4.546 4.470 0.006 0.000 0.240 9 S C -0.988 173.619 174.600 0.012 0.000 0.795 9 S CA -0.179 58.026 58.200 0.009 0.000 1.073 9 S CB 0.816 64.023 63.200 0.011 0.000 1.393 9 S HN -0.346 7.969 8.310 0.009 0.000 0.491 10 I N -1.027 119.550 120.570 0.010 0.000 8.975 10 I HA -0.496 3.760 4.170 0.009 -0.081 0.126 10 I C -1.343 174.790 176.117 0.028 0.000 1.857 10 I CA 1.056 62.364 61.300 0.014 0.000 2.051 10 I CB -0.248 37.758 38.000 0.010 0.000 3.917 10 I HN -0.459 7.755 8.210 0.006 0.000 0.173 11 c N 4.329 122.952 118.600 0.038 0.000 2.345 11 c HA 0.155 4.764 4.570 0.064 0.000 0.369 11 c C 0.102 174.226 174.090 0.057 0.000 1.273 11 c CA -1.060 55.307 56.329 0.064 0.000 2.310 11 c CB 1.203 43.776 42.510 0.105 0.000 2.219 11 c HN 0.083 8.332 8.230 0.032 0.000 0.587 12 S N 0.022 115.767 115.700 0.075 0.000 2.645 12 S HA 0.126 4.623 4.470 0.045 0.000 0.266 12 S C 0.792 175.407 174.600 0.024 0.000 1.258 12 S CA -0.167 58.074 58.200 0.067 0.000 0.990 12 S CB 1.130 64.408 63.200 0.131 0.000 0.967 12 S HN 0.039 8.404 8.310 0.093 0.000 0.556 13 L N 2.322 123.499 121.223 -0.076 0.000 2.042 13 L HA -0.266 3.999 4.340 -0.126 0.000 0.210 13 L C 1.299 178.024 176.870 -0.241 0.000 1.076 13 L CA 3.456 58.166 54.840 -0.217 0.000 0.749 13 L CB -0.153 41.660 42.059 -0.410 0.000 0.893 13 L HN 0.556 8.745 8.230 -0.068 0.000 0.432 14 Y N -2.887 117.419 120.300 0.009 0.000 2.242 14 Y HA -0.344 4.199 4.550 -0.011 0.000 0.291 14 Y C 2.395 178.282 175.900 -0.020 0.000 1.137 14 Y CA 3.069 61.164 58.100 -0.008 0.000 1.181 14 Y CB -1.273 37.179 38.460 -0.014 0.000 0.989 14 Y HN -0.164 8.019 8.280 -0.162 0.000 0.527 15 Q N -1.746 118.148 119.800 0.156 0.000 2.181 15 Q HA -0.298 4.056 4.340 0.023 0.000 0.205 15 Q C 2.274 178.324 176.000 0.083 0.000 0.980 15 Q CA 3.110 58.965 55.803 0.088 0.000 0.862 15 Q CB -0.702 28.117 28.738 0.136 0.000 0.905 15 Q HN 0.136 8.515 8.270 0.182 0.000 0.429 16 L N -3.895 117.407 121.223 0.133 0.000 2.217 16 L HA -0.211 4.429 4.340 0.501 0.000 0.211 16 L C 2.367 179.311 176.870 0.123 0.000 1.107 16 L CA 2.122 57.098 54.840 0.226 0.000 0.783 16 L CB -0.331 41.801 42.059 0.121 0.000 0.919 16 L HN -0.583 7.590 8.230 0.091 0.112 0.442 17 E N -0.182 120.034 120.200 0.026 0.000 2.153 17 E HA -0.316 4.045 4.350 0.018 0.000 0.194 17 E C 2.191 178.746 176.600 -0.075 0.000 0.988 17 E CA 3.240 59.640 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 -0.339 7.901 8.360 0.027 0.136 0.466 18 N N -2.042 116.523 118.700 -0.226 0.000 2.272 18 N HA -0.238 4.360 4.740 -0.236 0.000 0.185 18 N C 0.712 175.951 175.510 -0.452 0.000 1.014 18 N CA 1.953 54.756 53.050 -0.411 0.000 0.870 18 N CB -0.305 37.781 38.487 -0.668 0.000 0.975 18 N HN -0.554 7.584 8.380 -0.205 0.118 0.433 19 Y N -5.055 115.256 120.300 0.017 0.000 2.493 19 Y HA 0.017 4.574 4.550 0.011 0.000 0.275 19 Y C -0.270 175.635 175.900 0.008 0.000 1.183 19 Y CA -0.796 57.311 58.100 0.011 0.000 1.258 19 Y CB -1.090 37.375 38.460 0.008 0.000 1.108 19 Y HN -0.744 7.227 8.280 -0.278 0.142 0.521 20 C N 1.098 120.452 119.300 0.090 0.000 2.520 20 C HA 0.013 4.521 4.460 0.080 0.000 0.376 20 C C -0.547 174.470 174.990 0.046 0.000 1.268 20 C CA -0.213 58.844 59.018 0.065 0.000 2.414 20 C CB 0.183 27.945 27.740 0.036 0.000 2.521 20 C HN -0.186 7.855 8.230 0.022 0.203 0.618 21 N N 0.000 118.723 118.700 0.038 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