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_C 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 4.010 3.960 0.083 0.000 0.244 1 G C 0.000 174.887 174.900 -0.022 0.000 0.946 1 G CA 0.000 45.123 45.100 0.038 0.000 0.502 2 I N 0.299 120.765 120.570 -0.173 0.000 3.035 2 I HA -0.078 4.000 4.170 -0.153 0.000 0.271 2 I C 0.423 176.483 176.117 -0.095 0.000 1.190 2 I CA 0.606 61.782 61.300 -0.207 0.000 1.472 2 I CB 0.650 38.427 38.000 -0.372 0.000 1.116 2 I HN -0.110 7.982 8.210 -0.197 0.000 0.443 3 V N 0.046 119.915 119.914 -0.075 0.000 2.667 3 V HA -0.193 3.900 4.120 -0.045 0.000 0.252 3 V C 1.078 177.160 176.094 -0.021 0.000 1.065 3 V CA 2.139 64.413 62.300 -0.044 0.000 1.083 3 V CB -0.652 31.148 31.823 -0.038 0.000 0.692 3 V HN -0.275 7.864 8.190 -0.086 0.000 0.468 4 E N -1.166 119.028 120.200 -0.011 0.000 2.663 4 E HA 0.168 4.520 4.350 0.003 0.000 0.240 4 E C -0.990 175.621 176.600 0.018 0.000 1.227 4 E CA -0.094 56.309 56.400 0.005 0.000 1.528 4 E CB -0.804 28.902 29.700 0.010 0.000 1.472 4 E HN -0.130 8.200 8.360 -0.015 0.021 0.433 5 Q N -2.244 117.566 119.800 0.017 0.000 1.835 5 Q HA 0.013 4.374 4.340 0.034 0.000 0.166 5 Q C -1.275 174.743 176.000 0.029 0.000 0.676 5 Q CA 1.537 57.361 55.803 0.035 0.000 0.752 5 Q CB 0.865 29.643 28.738 0.067 0.000 1.193 5 Q HN -0.436 7.771 8.270 0.004 0.065 0.372 6 c N -1.439 117.169 118.600 0.012 0.000 2.609 6 c HA 0.386 5.287 4.570 0.019 -0.320 0.305 6 c C 1.735 175.824 174.090 -0.001 0.000 1.319 6 c CA 1.394 57.727 56.329 0.007 0.000 1.793 6 c CB 0.227 42.733 42.510 -0.008 0.000 2.260 6 c HN -0.147 8.082 8.230 -0.001 0.000 0.535 7 C N -0.389 118.907 119.300 -0.008 0.000 2.435 7 C HA -0.265 4.189 4.460 -0.010 0.000 0.279 7 C C 1.165 176.154 174.990 -0.002 0.000 1.321 7 C CA 3.773 62.787 59.018 -0.008 0.000 1.752 7 C CB -0.913 26.820 27.740 -0.012 0.000 1.959 7 C HN 0.039 8.262 8.230 -0.012 0.000 0.500 8 T N -4.191 110.364 114.554 0.003 0.000 3.067 8 T HA -0.132 4.220 4.350 0.004 0.000 0.257 8 T C -1.076 173.630 174.700 0.009 0.000 1.105 8 T CA 0.915 63.019 62.100 0.006 0.000 1.104 8 T CB 0.283 69.156 68.868 0.008 0.000 0.925 8 T HN 0.085 8.308 8.240 0.004 0.020 0.498 9 S N -0.892 114.815 115.700 0.011 0.000 2.590 9 S HA 0.047 4.524 4.470 0.011 0.000 0.286 9 S C -1.182 173.429 174.600 0.017 0.000 1.147 9 S CA -1.048 57.161 58.200 0.014 0.000 0.963 9 S CB 2.367 65.578 63.200 0.018 0.000 1.124 9 S HN -0.899 7.258 8.310 0.011 0.160 0.458 10 I N 3.181 123.759 120.570 0.014 0.000 3.136 10 I HA -0.320 3.856 4.170 0.011 0.000 0.298 10 I C 0.259 176.391 176.117 0.025 0.000 1.232 10 I CA 1.454 62.763 61.300 0.014 0.000 1.379 10 I CB -0.443 37.563 38.000 0.010 0.000 1.411 10 I HN 0.078 8.295 8.210 0.011 0.000 0.532 11 c N 7.970 126.590 118.600 0.034 0.000 2.727 11 c HA -0.116 4.489 4.570 0.057 0.000 0.401 11 c C 0.694 174.815 174.090 0.051 0.000 1.294 11 c CA -0.417 55.945 56.329 0.055 0.000 2.134 11 c CB -1.040 41.520 42.510 0.082 0.000 2.724 11 c HN 0.114 8.360 8.230 0.028 0.000 0.677 12 S N 0.937 116.678 115.700 0.068 0.000 2.608 12 S HA 0.010 4.507 4.470 0.045 0.000 0.261 12 S C 1.644 176.261 174.600 0.028 0.000 1.314 12 S CA -0.405 57.834 58.200 0.066 0.000 0.992 12 S CB 1.137 64.415 63.200 0.130 0.000 0.935 12 S HN 0.021 8.558 8.310 0.079 -0.179 0.564 13 L N 1.156 122.341 121.223 -0.063 0.000 2.093 13 L HA -0.191 4.091 4.340 -0.097 0.000 0.208 13 L C 1.421 178.172 176.870 -0.198 0.000 1.085 13 L CA 2.549 57.281 54.840 -0.180 0.000 0.755 13 L CB -0.523 41.332 42.059 -0.341 0.000 0.904 13 L HN 0.604 8.796 8.230 -0.063 0.000 0.435 14 Y N -2.334 117.976 120.300 0.015 0.000 2.200 14 Y HA -0.255 4.295 4.550 0.001 0.000 0.290 14 Y C 2.970 178.868 175.900 -0.002 0.000 1.137 14 Y CA 3.723 61.825 58.100 0.003 0.000 1.163 14 Y CB -1.417 37.041 38.460 -0.004 0.000 0.988 14 Y HN -0.333 7.868 8.280 -0.132 0.000 0.518 15 Q N -1.655 118.242 119.800 0.162 0.000 2.084 15 Q HA -0.266 4.096 4.340 0.036 0.000 0.202 15 Q C 2.732 178.794 176.000 0.104 0.000 0.978 15 Q CA 3.254 59.111 55.803 0.090 0.000 0.844 15 Q CB -0.576 28.228 28.738 0.109 0.000 0.898 15 Q HN 0.125 8.507 8.270 0.187 0.000 0.426 16 L N -2.641 118.669 121.223 0.145 0.000 2.376 16 L HA -0.185 4.439 4.340 0.474 0.000 0.219 16 L C 2.224 179.187 176.870 0.155 0.000 1.133 16 L CA 1.984 56.960 54.840 0.227 0.000 0.816 16 L CB -0.216 41.913 42.059 0.117 0.000 0.933 16 L HN -0.304 7.987 8.230 0.102 0.000 0.449 17 E N -0.776 119.463 120.200 0.065 0.000 2.358 17 E HA -0.183 4.191 4.350 0.041 0.000 0.195 17 E C 1.028 177.639 176.600 0.019 0.000 1.010 17 E CA 2.293 58.715 56.400 0.037 0.000 0.856 17 E CB -0.063 29.648 29.700 0.018 0.000 0.795 17 E HN -0.154 8.061 8.360 0.054 0.178 0.504 18 N N -1.507 117.165 118.700 -0.047 0.000 2.362 18 N HA -0.106 4.586 4.740 -0.080 0.000 0.204 18 N C -0.053 175.298 175.510 -0.264 0.000 1.166 18 N CA 0.028 52.985 53.050 -0.155 0.000 0.831 18 N CB -0.760 37.591 38.487 -0.228 0.000 1.008 18 N HN -0.588 7.618 8.380 -0.042 0.149 0.472 19 Y N -2.338 117.971 120.300 0.014 0.000 2.430 19 Y HA 0.053 4.609 4.550 0.010 0.000 0.248 19 Y C -0.087 175.816 175.900 0.006 0.000 1.108 19 Y CA 0.589 58.694 58.100 0.009 0.000 1.264 19 Y CB 0.730 39.194 38.460 0.006 0.000 1.172 19 Y HN -0.843 7.386 8.280 0.095 0.108 0.520 20 C N 1.187 120.570 119.300 0.137 0.000 2.534 20 C HA 0.073 4.586 4.460 0.088 0.000 0.385 20 C C 0.131 175.154 174.990 0.056 0.000 1.264 20 C CA -0.241 58.827 59.018 0.083 0.000 2.342 20 C CB -0.025 27.748 27.740 0.055 0.000 2.564 20 C HN -0.421 7.875 8.230 0.109 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 0.033 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 0.025 0.000 1.341 21 N HN 0.000 8.406 8.380 0.043 0.000 0.667