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_E 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 0.000 174.853 174.900 -0.078 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 2 I N -1.918 118.536 120.570 -0.192 0.000 4.787 2 I HA 0.308 4.242 4.170 -0.393 0.000 0.309 2 I C -0.819 175.167 176.117 -0.218 0.000 1.169 2 I CA 0.820 61.880 61.300 -0.400 0.000 1.360 2 I CB 1.410 38.928 38.000 -0.803 0.000 1.591 2 I HN 0.075 8.202 8.210 -0.138 0.000 0.480 3 V N 1.535 121.358 119.914 -0.150 0.000 2.535 3 V HA -0.074 3.989 4.120 -0.095 0.000 0.246 3 V C 1.819 177.881 176.094 -0.054 0.000 1.045 3 V CA 2.676 64.920 62.300 -0.093 0.000 1.058 3 V CB -0.900 30.878 31.823 -0.076 0.000 0.689 3 V HN -0.201 7.900 8.190 -0.149 0.000 0.461 4 E N 0.354 120.527 120.200 -0.045 0.000 2.051 4 E HA -0.219 4.119 4.350 -0.020 0.000 0.192 4 E C 1.655 178.248 176.600 -0.011 0.000 0.991 4 E CA 3.269 59.655 56.400 -0.023 0.000 0.799 4 E CB -0.487 29.204 29.700 -0.016 0.000 0.748 4 E HN 0.374 8.702 8.360 -0.055 0.000 0.449 5 Q N -4.229 115.567 119.800 -0.006 0.000 2.297 5 Q HA -0.126 4.224 4.340 0.015 0.000 0.204 5 Q C 1.799 177.806 176.000 0.012 0.000 0.962 5 Q CA 2.071 57.882 55.803 0.014 0.000 0.879 5 Q CB -0.349 28.413 28.738 0.040 0.000 0.947 5 Q HN 0.176 8.437 8.270 -0.015 0.000 0.462 6 c N -1.602 116.995 118.600 -0.004 0.000 2.609 6 c HA 0.243 4.820 4.570 0.011 0.000 0.305 6 c C 1.519 175.604 174.090 -0.008 0.000 1.319 6 c CA 0.735 57.063 56.329 -0.002 0.000 1.793 6 c CB -0.642 41.861 42.510 -0.012 0.000 2.260 6 c HN -0.461 7.615 8.230 -0.021 0.141 0.535 7 C N 0.474 119.765 119.300 -0.015 0.000 2.539 7 C HA -0.090 4.362 4.460 -0.013 0.000 0.271 7 C C 1.035 176.020 174.990 -0.008 0.000 1.412 7 C CA 2.831 61.841 59.018 -0.013 0.000 1.729 7 C CB -2.013 25.716 27.740 -0.018 0.000 1.739 7 C HN 0.676 8.783 8.230 -0.021 0.110 0.570 8 T N 1.449 116.001 114.554 -0.004 0.000 2.815 8 T HA -0.017 4.332 4.350 -0.002 0.000 0.244 8 T C 0.357 175.058 174.700 0.001 0.000 1.040 8 T CA 2.113 64.213 62.100 -0.001 0.000 1.176 8 T CB 0.534 69.403 68.868 0.002 0.000 0.880 8 T HN 0.039 8.191 8.240 -0.003 0.086 0.414 9 S N -0.920 114.782 115.700 0.004 0.000 3.021 9 S HA 0.158 4.629 4.470 0.002 0.000 0.252 9 S C -1.130 173.474 174.600 0.005 0.000 0.996 9 S CA -0.289 57.913 58.200 0.004 0.000 1.084 9 S CB 1.005 64.208 63.200 0.006 0.000 1.021 9 S HN -0.078 8.236 8.310 0.006 0.000 0.566 10 I N -1.117 119.456 120.570 0.005 0.000 8.970 10 I HA -0.541 3.739 4.170 0.004 -0.108 0.126 10 I C -0.403 175.722 176.117 0.014 0.000 1.865 10 I CA 0.916 62.219 61.300 0.005 0.000 2.038 10 I CB -0.316 37.684 38.000 0.001 0.000 3.930 10 I HN -0.462 7.749 8.210 0.003 0.000 0.169 11 c N 4.331 122.943 118.600 0.019 0.000 2.345 11 c HA 0.209 4.802 4.570 0.038 0.000 0.370 11 c C -0.548 173.556 174.090 0.023 0.000 1.209 11 c CA -1.701 54.648 56.329 0.035 0.000 2.133 11 c CB 1.290 43.837 42.510 0.061 0.000 2.293 11 c HN 0.208 8.448 8.230 0.015 0.000 0.544 12 S N 0.222 115.942 115.700 0.034 0.000 2.601 12 S HA 0.094 4.556 4.470 -0.014 0.000 0.271 12 S C 1.530 176.111 174.600 -0.032 0.000 1.305 12 S CA -0.931 57.275 58.200 0.009 0.000 1.022 12 S CB 1.440 64.677 63.200 0.061 0.000 0.940 12 S HN 0.075 8.564 8.310 0.054 -0.147 0.525 13 L N 5.639 126.770 121.223 -0.154 0.000 2.013 13 L HA -0.236 4.026 4.340 -0.132 0.000 0.212 13 L C 1.174 177.927 176.870 -0.195 0.000 1.073 13 L CA 3.051 57.749 54.840 -0.236 0.000 0.753 13 L CB 0.101 41.900 42.059 -0.433 0.000 0.890 13 L HN 0.565 8.687 8.230 -0.181 0.000 0.432 14 Y N -5.067 115.236 120.300 0.004 0.000 2.352 14 Y HA -0.382 4.160 4.550 -0.014 0.000 0.292 14 Y C 2.485 178.371 175.900 -0.023 0.000 1.136 14 Y CA 2.643 60.737 58.100 -0.011 0.000 1.227 14 Y CB -0.992 37.460 38.460 -0.014 0.000 0.991 14 Y HN -0.625 7.414 8.280 -0.402 0.000 0.545 15 Q N -1.070 118.803 119.800 0.121 0.000 2.083 15 Q HA -0.248 4.113 4.340 0.035 0.000 0.198 15 Q C 2.618 178.663 176.000 0.075 0.000 0.969 15 Q CA 2.575 58.426 55.803 0.079 0.000 0.838 15 Q CB -0.090 28.716 28.738 0.113 0.000 0.900 15 Q HN -0.565 7.618 8.270 0.105 0.150 0.436 16 L N -0.789 120.504 121.223 0.117 0.000 2.141 16 L HA -0.300 4.283 4.340 0.405 0.000 0.209 16 L C 2.244 179.179 176.870 0.109 0.000 1.094 16 L CA 2.863 57.817 54.840 0.189 0.000 0.763 16 L CB -0.522 41.601 42.059 0.107 0.000 0.908 16 L HN -0.385 7.892 8.230 0.078 0.000 0.437 17 E N -1.279 118.942 120.200 0.035 0.000 2.209 17 E HA -0.303 4.064 4.350 0.029 0.000 0.196 17 E C 2.607 179.174 176.600 -0.055 0.000 0.993 17 E CA 2.814 59.223 56.400 0.015 0.000 0.819 17 E CB -0.860 28.869 29.700 0.049 0.000 0.745 17 E HN -0.244 8.123 8.360 0.038 0.017 0.477 18 N N -0.917 117.667 118.700 -0.193 0.000 2.512 18 N HA -0.133 4.480 4.740 -0.212 0.000 0.183 18 N C 0.624 175.864 175.510 -0.449 0.000 1.073 18 N CA 2.071 54.899 53.050 -0.370 0.000 0.911 18 N CB 0.035 38.182 38.487 -0.567 0.000 0.964 18 N HN -0.497 7.629 8.380 -0.182 0.144 0.447 19 Y N -4.813 115.498 120.300 0.018 0.000 2.467 19 Y HA 0.109 4.666 4.550 0.011 0.000 0.250 19 Y C -0.111 175.795 175.900 0.010 0.000 1.155 19 Y CA -0.503 57.604 58.100 0.012 0.000 1.249 19 Y CB -0.235 38.230 38.460 0.009 0.000 1.146 19 Y HN -0.324 7.702 8.280 -0.118 0.183 0.524 20 C N 2.097 121.456 119.300 0.099 0.000 2.652 20 C HA -0.006 4.501 4.460 0.079 0.000 0.412 20 C C -0.790 174.227 174.990 0.045 0.000 1.294 20 C CA 0.139 59.197 59.018 0.067 0.000 2.127 20 C CB 0.001 27.767 27.740 0.042 0.000 2.691 20 C HN -0.413 7.659 8.230 0.049 0.188 0.615 21 N N 0.000 118.724 118.700 0.039 0.000 1.763 21 N HA 0.000 4.755 4.740 0.026 0.000 0.220 21 N CA 0.000 53.067 53.050 0.029 0.000 0.885 21 N CB 0.000 38.506 38.487 0.031 0.000 1.341 21 N HN 0.000 8.404 8.380 0.040 0.000 0.667