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 1ai0_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 4.009 3.960 0.082 0.000 0.244 1 G C 0.000 174.884 174.900 -0.027 0.000 0.946 1 G CA 0.000 45.120 45.100 0.034 0.000 0.502 2 I N -0.459 120.002 120.570 -0.182 0.000 2.703 2 I HA -0.043 4.033 4.170 -0.156 0.000 0.259 2 I C 0.666 176.725 176.117 -0.095 0.000 1.151 2 I CA 0.814 61.988 61.300 -0.210 0.000 1.470 2 I CB 0.459 38.239 38.000 -0.367 0.000 1.112 2 I HN -0.252 7.830 8.210 -0.214 0.000 0.437 3 V N -0.299 119.569 119.914 -0.077 0.000 2.626 3 V HA -0.194 3.899 4.120 -0.046 0.000 0.252 3 V C 0.633 176.714 176.094 -0.022 0.000 1.067 3 V CA 2.147 64.420 62.300 -0.045 0.000 1.081 3 V CB -0.581 31.219 31.823 -0.039 0.000 0.686 3 V HN -0.267 7.870 8.190 -0.090 0.000 0.468 4 E N -1.903 118.290 120.200 -0.012 0.000 2.598 4 E HA 0.168 4.519 4.350 0.002 0.000 0.233 4 E C -0.844 175.766 176.600 0.018 0.000 1.173 4 E CA -0.144 56.258 56.400 0.004 0.000 1.473 4 E CB -0.505 29.201 29.700 0.009 0.000 1.398 4 E HN -0.248 8.078 8.360 -0.016 0.023 0.431 5 Q N -2.189 117.621 119.800 0.016 0.000 1.654 5 Q HA 0.018 4.378 4.340 0.034 0.000 0.164 5 Q C -1.122 174.895 176.000 0.029 0.000 0.649 5 Q CA 1.529 57.352 55.803 0.035 0.000 0.708 5 Q CB 0.786 29.564 28.738 0.067 0.000 1.177 5 Q HN -0.405 7.797 8.270 0.004 0.070 0.367 6 c N -1.163 117.444 118.600 0.012 0.000 2.609 6 c HA 0.406 5.299 4.570 0.019 -0.312 0.305 6 c C 1.691 175.780 174.090 -0.001 0.000 1.319 6 c CA 1.421 57.754 56.329 0.007 0.000 1.793 6 c CB 0.217 42.722 42.510 -0.008 0.000 2.260 6 c HN -0.026 8.203 8.230 -0.002 0.000 0.535 7 C N -0.381 118.915 119.300 -0.008 0.000 2.446 7 C HA -0.244 4.210 4.460 -0.010 0.000 0.279 7 C C 1.051 176.040 174.990 -0.002 0.000 1.366 7 C CA 3.656 62.669 59.018 -0.008 0.000 1.763 7 C CB -0.918 26.815 27.740 -0.012 0.000 1.929 7 C HN 0.036 8.259 8.230 -0.012 0.000 0.509 8 T N -4.264 110.292 114.554 0.003 0.000 3.057 8 T HA -0.113 4.239 4.350 0.003 0.000 0.254 8 T C -1.068 173.637 174.700 0.008 0.000 1.094 8 T CA 0.752 62.856 62.100 0.005 0.000 1.088 8 T CB 0.327 69.199 68.868 0.008 0.000 0.934 8 T HN 0.083 8.299 8.240 0.004 0.026 0.497 9 S N -0.667 115.040 115.700 0.011 0.000 2.584 9 S HA 0.048 4.525 4.470 0.011 0.000 0.282 9 S C -1.165 173.445 174.600 0.017 0.000 1.138 9 S CA -0.949 57.260 58.200 0.014 0.000 0.987 9 S CB 2.318 65.529 63.200 0.018 0.000 1.137 9 S HN -0.903 7.257 8.310 0.010 0.156 0.457 10 I N 3.269 123.847 120.570 0.013 0.000 3.136 10 I HA -0.322 3.853 4.170 0.010 0.000 0.298 10 I C 0.300 176.431 176.117 0.024 0.000 1.232 10 I CA 1.421 62.729 61.300 0.014 0.000 1.379 10 I CB -0.472 37.534 38.000 0.009 0.000 1.411 10 I HN 0.072 8.288 8.210 0.010 0.000 0.532 11 c N 7.741 126.360 118.600 0.032 0.000 2.741 11 c HA -0.123 4.481 4.570 0.056 0.000 0.403 11 c C 0.705 174.824 174.090 0.048 0.000 1.282 11 c CA -0.359 56.002 56.329 0.053 0.000 2.053 11 c CB -1.053 41.504 42.510 0.079 0.000 2.731 11 c HN 0.119 8.365 8.230 0.026 0.000 0.680 12 S N 0.844 116.583 115.700 0.065 0.000 2.608 12 S HA 0.005 4.499 4.470 0.039 0.000 0.261 12 S C 1.695 176.307 174.600 0.019 0.000 1.314 12 S CA -0.710 57.526 58.200 0.060 0.000 0.992 12 S CB 1.039 64.315 63.200 0.127 0.000 0.935 12 S HN 0.092 8.614 8.310 0.078 -0.165 0.564 13 L N 0.715 121.891 121.223 -0.078 0.000 2.093 13 L HA -0.175 4.102 4.340 -0.104 0.000 0.208 13 L C 1.328 178.075 176.870 -0.205 0.000 1.085 13 L CA 2.426 57.150 54.840 -0.193 0.000 0.755 13 L CB -0.497 41.347 42.059 -0.358 0.000 0.904 13 L HN 0.568 8.748 8.230 -0.082 0.000 0.435 14 Y N -2.345 117.964 120.300 0.015 0.000 2.200 14 Y HA -0.240 4.471 4.550 0.001 -0.160 0.290 14 Y C 3.048 178.947 175.900 -0.002 0.000 1.137 14 Y CA 3.615 61.717 58.100 0.003 0.000 1.163 14 Y CB -1.411 37.047 38.460 -0.004 0.000 0.988 14 Y HN -0.523 7.647 8.280 -0.184 0.000 0.518 15 Q N -1.765 118.133 119.800 0.163 0.000 2.124 15 Q HA -0.252 4.114 4.340 0.042 0.000 0.202 15 Q C 2.478 178.542 176.000 0.108 0.000 0.977 15 Q CA 3.152 59.011 55.803 0.093 0.000 0.850 15 Q CB -0.618 28.185 28.738 0.109 0.000 0.901 15 Q HN 0.175 8.557 8.270 0.187 0.000 0.429 16 L N -4.019 117.287 121.223 0.138 0.000 2.478 16 L HA -0.118 4.486 4.340 0.440 0.000 0.223 16 L C 1.816 178.775 176.870 0.148 0.000 1.140 16 L CA 1.514 56.483 54.840 0.213 0.000 0.842 16 L CB -0.049 42.077 42.059 0.112 0.000 0.953 16 L HN -0.434 7.844 8.230 0.095 0.009 0.452 17 E N -0.633 119.606 120.200 0.066 0.000 2.299 17 E HA -0.165 4.210 4.350 0.042 0.000 0.193 17 E C 0.860 177.473 176.600 0.022 0.000 0.998 17 E CA 2.406 58.830 56.400 0.040 0.000 0.851 17 E CB -0.076 29.639 29.700 0.025 0.000 0.795 17 E HN -0.456 7.751 8.360 0.057 0.188 0.492 18 N N -1.748 116.926 118.700 -0.043 0.000 2.362 18 N HA -0.128 4.564 4.740 -0.081 0.000 0.204 18 N C -0.081 175.271 175.510 -0.264 0.000 1.166 18 N CA 0.137 53.094 53.050 -0.154 0.000 0.831 18 N CB -0.914 37.437 38.487 -0.228 0.000 1.008 18 N HN -0.627 7.594 8.380 -0.035 0.138 0.472 19 Y N -2.401 117.907 120.300 0.015 0.000 2.430 19 Y HA 0.052 4.608 4.550 0.010 0.000 0.248 19 Y C -0.085 175.819 175.900 0.006 0.000 1.108 19 Y CA 0.538 58.644 58.100 0.009 0.000 1.264 19 Y CB 0.714 39.178 38.460 0.007 0.000 1.172 19 Y HN -0.848 7.379 8.280 0.097 0.111 0.520 20 C N 1.147 120.530 119.300 0.137 0.000 2.534 20 C HA 0.072 4.585 4.460 0.088 0.000 0.385 20 C C 0.092 175.116 174.990 0.056 0.000 1.264 20 C CA -0.233 58.835 59.018 0.084 0.000 2.342 20 C CB -0.018 27.756 27.740 0.056 0.000 2.564 20 C HN -0.468 7.826 8.230 0.108 0.000 0.603 21 N N 0.000 118.727 118.700 0.044 0.000 1.763 21 N HA 0.000 4.760 4.740 0.034 0.000 0.220 21 N CA 0.000 53.069 53.050 0.031 0.000 0.885 21 N CB 0.000 38.502 38.487 0.026 0.000 1.341 21 N HN 0.000 8.406 8.380 0.043 0.000 0.667