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 2aiy_1_I 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 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.851 174.900 -0.081 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 I N -1.908 118.546 120.570 -0.194 0.000 4.886 2 I HA 0.305 4.239 4.170 -0.393 0.000 0.312 2 I C -0.847 175.139 176.117 -0.219 0.000 1.161 2 I CA 0.839 61.898 61.300 -0.401 0.000 1.393 2 I CB 1.403 38.919 38.000 -0.806 0.000 1.647 2 I HN 0.079 8.207 8.210 -0.138 0.000 0.496 3 V N 1.591 121.415 119.914 -0.151 0.000 2.535 3 V HA -0.068 3.995 4.120 -0.095 0.000 0.246 3 V C 1.812 177.873 176.094 -0.055 0.000 1.045 3 V CA 2.662 64.906 62.300 -0.093 0.000 1.058 3 V CB -0.884 30.893 31.823 -0.076 0.000 0.689 3 V HN -0.207 7.894 8.190 -0.148 0.000 0.461 4 E N 0.332 120.505 120.200 -0.045 0.000 2.077 4 E HA -0.215 4.123 4.350 -0.021 0.000 0.193 4 E C 1.579 178.172 176.600 -0.012 0.000 0.989 4 E CA 3.239 59.625 56.400 -0.023 0.000 0.800 4 E CB -0.464 29.226 29.700 -0.016 0.000 0.746 4 E HN 0.372 8.699 8.360 -0.055 0.000 0.452 5 Q N -3.686 116.110 119.800 -0.007 0.000 2.297 5 Q HA -0.119 4.230 4.340 0.015 0.000 0.204 5 Q C 1.577 177.584 176.000 0.012 0.000 0.962 5 Q CA 2.198 58.009 55.803 0.013 0.000 0.879 5 Q CB -0.359 28.402 28.738 0.039 0.000 0.947 5 Q HN 0.235 8.495 8.270 -0.017 0.000 0.462 6 c N -2.412 116.186 118.600 -0.004 0.000 2.609 6 c HA 0.224 4.800 4.570 0.011 0.000 0.305 6 c C 1.609 175.695 174.090 -0.008 0.000 1.319 6 c CA 0.471 56.798 56.329 -0.002 0.000 1.793 6 c CB -0.796 41.706 42.510 -0.012 0.000 2.260 6 c HN -0.800 7.274 8.230 -0.021 0.143 0.535 7 C N 0.525 119.816 119.300 -0.015 0.000 2.539 7 C HA -0.091 4.362 4.460 -0.013 0.000 0.271 7 C C 1.019 176.004 174.990 -0.008 0.000 1.412 7 C CA 2.847 61.857 59.018 -0.013 0.000 1.729 7 C CB -2.003 25.726 27.740 -0.018 0.000 1.739 7 C HN 0.660 8.768 8.230 -0.021 0.109 0.570 8 T N 1.317 115.868 114.554 -0.004 0.000 2.818 8 T HA -0.011 4.338 4.350 -0.002 0.000 0.246 8 T C 0.360 175.060 174.700 0.001 0.000 1.036 8 T CA 2.084 64.184 62.100 -0.001 0.000 1.160 8 T CB 0.524 69.393 68.868 0.002 0.000 0.869 8 T HN 0.050 8.201 8.240 -0.003 0.087 0.419 9 S N -0.913 114.789 115.700 0.004 0.000 3.073 9 S HA 0.158 4.630 4.470 0.002 0.000 0.252 9 S C -1.098 173.505 174.600 0.005 0.000 0.953 9 S CA -0.292 57.910 58.200 0.004 0.000 1.105 9 S CB 1.037 64.241 63.200 0.006 0.000 1.070 9 S HN -0.078 8.235 8.310 0.006 0.000 0.574 10 I N -1.017 119.555 120.570 0.005 0.000 8.883 10 I HA -0.539 3.739 4.170 0.004 -0.106 0.126 10 I C -0.365 175.760 176.117 0.014 0.000 1.864 10 I CA 0.923 62.227 61.300 0.006 0.000 2.038 10 I CB -0.341 37.660 38.000 0.001 0.000 3.914 10 I HN -0.463 7.749 8.210 0.003 0.000 0.169 11 c N 4.501 123.113 118.600 0.019 0.000 2.345 11 c HA 0.208 4.801 4.570 0.038 0.000 0.370 11 c C -0.500 173.604 174.090 0.024 0.000 1.209 11 c CA -1.658 54.692 56.329 0.035 0.000 2.133 11 c CB 1.210 43.757 42.510 0.061 0.000 2.293 11 c HN 0.216 8.455 8.230 0.015 0.000 0.544 12 S N 0.217 115.938 115.700 0.035 0.000 2.617 12 S HA 0.095 4.558 4.470 -0.012 0.000 0.269 12 S C 1.523 176.106 174.600 -0.028 0.000 1.292 12 S CA -0.967 57.240 58.200 0.011 0.000 1.010 12 S CB 1.437 64.674 63.200 0.062 0.000 0.944 12 S HN 0.076 8.574 8.310 0.054 -0.156 0.536 13 L N 5.499 126.634 121.223 -0.147 0.000 2.012 13 L HA -0.231 4.033 4.340 -0.127 0.000 0.210 13 L C 1.173 177.930 176.870 -0.187 0.000 1.073 13 L CA 3.045 57.748 54.840 -0.228 0.000 0.748 13 L CB 0.103 41.909 42.059 -0.422 0.000 0.891 13 L HN 0.568 8.694 8.230 -0.174 0.000 0.431 14 Y N -4.923 115.380 120.300 0.005 0.000 2.352 14 Y HA -0.381 4.160 4.550 -0.014 0.000 0.292 14 Y C 2.449 178.335 175.900 -0.022 0.000 1.136 14 Y CA 2.679 60.773 58.100 -0.010 0.000 1.227 14 Y CB -0.981 37.471 38.460 -0.013 0.000 0.991 14 Y HN -0.607 7.446 8.280 -0.378 0.000 0.545 15 Q N -1.135 118.739 119.800 0.123 0.000 2.083 15 Q HA -0.249 4.113 4.340 0.038 0.000 0.198 15 Q C 2.627 178.673 176.000 0.078 0.000 0.969 15 Q CA 2.596 58.448 55.803 0.081 0.000 0.838 15 Q CB -0.113 28.694 28.738 0.114 0.000 0.900 15 Q HN -0.629 7.560 8.270 0.109 0.147 0.436 16 L N -0.754 120.540 121.223 0.119 0.000 2.093 16 L HA -0.308 4.273 4.340 0.402 0.000 0.208 16 L C 2.250 179.187 176.870 0.111 0.000 1.085 16 L CA 2.887 57.841 54.840 0.190 0.000 0.755 16 L CB -0.534 41.589 42.059 0.107 0.000 0.904 16 L HN -0.401 7.877 8.230 0.080 0.000 0.435 17 E N -1.306 118.916 120.200 0.037 0.000 2.209 17 E HA -0.302 4.066 4.350 0.029 0.000 0.196 17 E C 2.625 179.193 176.600 -0.054 0.000 0.993 17 E CA 2.804 59.214 56.400 0.016 0.000 0.819 17 E CB -0.855 28.875 29.700 0.050 0.000 0.745 17 E HN -0.259 8.109 8.360 0.041 0.016 0.477 18 N N -0.864 117.721 118.700 -0.192 0.000 2.459 18 N HA -0.132 4.481 4.740 -0.212 0.000 0.181 18 N C 0.652 175.892 175.510 -0.451 0.000 1.046 18 N CA 2.090 54.918 53.050 -0.370 0.000 0.904 18 N CB 0.063 38.211 38.487 -0.565 0.000 0.964 18 N HN -0.489 7.636 8.380 -0.179 0.148 0.444 19 Y N -5.034 115.277 120.300 0.018 0.000 2.467 19 Y HA 0.102 4.659 4.550 0.011 0.000 0.250 19 Y C 0.032 175.938 175.900 0.010 0.000 1.155 19 Y CA -0.801 57.307 58.100 0.012 0.000 1.249 19 Y CB -0.321 38.145 38.460 0.010 0.000 1.146 19 Y HN -0.153 7.874 8.280 -0.118 0.182 0.524 20 C N 1.765 121.124 119.300 0.098 0.000 2.657 20 C HA 0.065 4.572 4.460 0.078 0.000 0.404 20 C C -0.604 174.413 174.990 0.045 0.000 1.291 20 C CA 0.226 59.284 59.018 0.066 0.000 2.218 20 C CB -0.131 27.634 27.740 0.042 0.000 2.687 20 C HN -0.349 7.723 8.230 0.049 0.187 0.634 21 N N 0.000 118.723 118.700 0.039 0.000 1.763 21 N HA 0.000 4.755 4.740 0.025 0.000 0.220 21 N CA 0.000 53.067 53.050 0.029 0.000 0.885 21 N CB 0.000 38.505 38.487 0.031 0.000 1.341 21 N HN 0.000 8.404 8.380 0.039 0.000 0.667