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_A 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 0.000 174.885 174.900 -0.024 0.000 0.946 1 G CA 0.000 45.122 45.100 0.036 0.000 0.502 2 I N -0.522 119.942 120.570 -0.176 0.000 2.852 2 I HA -0.040 4.037 4.170 -0.154 0.000 0.264 2 I C 0.593 176.653 176.117 -0.096 0.000 1.179 2 I CA 0.779 61.954 61.300 -0.209 0.000 1.480 2 I CB 0.478 38.253 38.000 -0.374 0.000 1.111 2 I HN -0.243 7.844 8.210 -0.206 0.000 0.441 3 V N -0.080 119.788 119.914 -0.076 0.000 2.667 3 V HA -0.190 3.902 4.120 -0.046 0.000 0.252 3 V C 1.066 177.147 176.094 -0.022 0.000 1.065 3 V CA 2.097 64.370 62.300 -0.044 0.000 1.083 3 V CB -0.640 31.160 31.823 -0.038 0.000 0.692 3 V HN -0.278 7.860 8.190 -0.086 0.000 0.468 4 E N -0.940 119.253 120.200 -0.011 0.000 2.698 4 E HA 0.182 4.533 4.350 0.002 0.000 0.242 4 E C -1.059 175.552 176.600 0.018 0.000 1.243 4 E CA -0.236 56.167 56.400 0.005 0.000 1.483 4 E CB -0.919 28.787 29.700 0.010 0.000 1.495 4 E HN -0.164 8.163 8.360 -0.016 0.024 0.440 5 Q N -2.175 117.634 119.800 0.016 0.000 1.700 5 Q HA 0.012 4.373 4.340 0.033 0.000 0.157 5 Q C -1.084 174.933 176.000 0.027 0.000 0.667 5 Q CA 1.636 57.459 55.803 0.034 0.000 0.718 5 Q CB 0.899 29.675 28.738 0.065 0.000 1.160 5 Q HN -0.471 7.739 8.270 0.003 0.062 0.356 6 c N -0.876 117.730 118.600 0.011 0.000 2.609 6 c HA 0.436 5.269 4.570 0.018 -0.252 0.305 6 c C 1.738 175.827 174.090 -0.002 0.000 1.319 6 c CA 1.517 57.849 56.329 0.006 0.000 1.793 6 c CB 0.203 42.707 42.510 -0.010 0.000 2.260 6 c HN -0.081 8.147 8.230 -0.003 0.000 0.535 7 C N -0.311 118.984 119.300 -0.009 0.000 2.435 7 C HA -0.262 4.192 4.460 -0.010 0.000 0.279 7 C C 1.166 176.155 174.990 -0.002 0.000 1.321 7 C CA 3.810 62.823 59.018 -0.009 0.000 1.752 7 C CB -0.911 26.822 27.740 -0.013 0.000 1.959 7 C HN 0.013 8.236 8.230 -0.012 0.000 0.500 8 T N -3.893 110.662 114.554 0.002 0.000 3.067 8 T HA -0.134 4.218 4.350 0.003 0.000 0.257 8 T C -1.094 173.611 174.700 0.008 0.000 1.105 8 T CA 0.989 63.092 62.100 0.005 0.000 1.104 8 T CB 0.195 69.068 68.868 0.008 0.000 0.925 8 T HN 0.084 8.309 8.240 0.003 0.017 0.498 9 S N -0.936 114.771 115.700 0.011 0.000 2.590 9 S HA 0.032 4.509 4.470 0.011 0.000 0.286 9 S C -1.220 173.390 174.600 0.017 0.000 1.147 9 S CA -0.885 57.324 58.200 0.014 0.000 0.963 9 S CB 2.268 65.479 63.200 0.018 0.000 1.124 9 S HN -0.908 7.244 8.310 0.010 0.164 0.458 10 I N 3.219 123.797 120.570 0.013 0.000 3.136 10 I HA -0.316 3.860 4.170 0.010 0.000 0.298 10 I C 0.265 176.397 176.117 0.025 0.000 1.232 10 I CA 1.450 62.759 61.300 0.014 0.000 1.379 10 I CB -0.506 37.501 38.000 0.010 0.000 1.411 10 I HN 0.066 8.282 8.210 0.011 0.000 0.532 11 c N 7.779 126.399 118.600 0.033 0.000 2.703 11 c HA -0.106 4.498 4.570 0.057 0.000 0.411 11 c C 0.704 174.825 174.090 0.051 0.000 1.290 11 c CA -0.388 55.973 56.329 0.054 0.000 2.054 11 c CB -1.075 41.483 42.510 0.080 0.000 2.732 11 c HN 0.106 8.352 8.230 0.026 0.000 0.650 12 S N 0.936 116.677 115.700 0.068 0.000 2.608 12 S HA -0.007 4.489 4.470 0.045 0.000 0.261 12 S C 1.730 176.347 174.600 0.029 0.000 1.314 12 S CA -0.722 57.518 58.200 0.066 0.000 0.992 12 S CB 1.028 64.307 63.200 0.133 0.000 0.935 12 S HN 0.077 8.599 8.310 0.080 -0.164 0.564 13 L N 0.908 122.094 121.223 -0.063 0.000 2.093 13 L HA -0.187 4.096 4.340 -0.094 0.000 0.208 13 L C 1.359 178.116 176.870 -0.189 0.000 1.085 13 L CA 2.503 57.237 54.840 -0.176 0.000 0.755 13 L CB -0.520 41.337 42.059 -0.337 0.000 0.904 13 L HN 0.565 8.756 8.230 -0.065 0.000 0.435 14 Y N -2.304 118.006 120.300 0.017 0.000 2.181 14 Y HA -0.259 4.292 4.550 0.003 0.000 0.288 14 Y C 3.029 178.930 175.900 0.001 0.000 1.146 14 Y CA 3.623 61.726 58.100 0.005 0.000 1.164 14 Y CB -1.421 37.038 38.460 -0.002 0.000 0.982 14 Y HN -0.557 7.638 8.280 -0.143 0.000 0.515 15 Q N -1.672 118.229 119.800 0.168 0.000 2.124 15 Q HA -0.250 4.120 4.340 0.049 0.000 0.202 15 Q C 2.672 178.743 176.000 0.117 0.000 0.977 15 Q CA 3.197 59.060 55.803 0.100 0.000 0.850 15 Q CB -0.551 28.256 28.738 0.115 0.000 0.901 15 Q HN 0.142 8.526 8.270 0.190 0.000 0.429 16 L N -2.680 118.631 121.223 0.147 0.000 2.395 16 L HA -0.164 4.453 4.340 0.462 0.000 0.218 16 L C 2.171 179.135 176.870 0.156 0.000 1.130 16 L CA 1.861 56.836 54.840 0.225 0.000 0.826 16 L CB -0.198 41.931 42.059 0.116 0.000 0.941 16 L HN -0.307 7.985 8.230 0.103 0.000 0.451 17 E N -0.517 119.725 120.200 0.070 0.000 2.285 17 E HA -0.201 4.174 4.350 0.041 0.000 0.194 17 E C 1.022 177.636 176.600 0.023 0.000 0.997 17 E CA 2.468 58.892 56.400 0.040 0.000 0.845 17 E CB -0.053 29.660 29.700 0.022 0.000 0.782 17 E HN -0.133 8.083 8.360 0.060 0.180 0.491 18 N N -1.576 117.100 118.700 -0.040 0.000 2.362 18 N HA -0.118 4.574 4.740 -0.080 0.000 0.204 18 N C -0.057 175.293 175.510 -0.267 0.000 1.166 18 N CA 0.095 53.054 53.050 -0.152 0.000 0.831 18 N CB -0.849 37.503 38.487 -0.225 0.000 1.008 18 N HN -0.595 7.630 8.380 -0.030 0.137 0.472 19 Y N -2.331 117.978 120.300 0.014 0.000 2.430 19 Y HA 0.053 4.609 4.550 0.010 0.000 0.248 19 Y C 0.056 175.960 175.900 0.006 0.000 1.108 19 Y CA 0.574 58.680 58.100 0.009 0.000 1.264 19 Y CB 0.835 39.299 38.460 0.007 0.000 1.172 19 Y HN -0.854 7.375 8.280 0.101 0.111 0.520 20 C N 1.192 120.575 119.300 0.138 0.000 2.520 20 C HA 0.083 4.596 4.460 0.088 0.000 0.376 20 C C 0.109 175.132 174.990 0.056 0.000 1.268 20 C CA -0.232 58.836 59.018 0.083 0.000 2.414 20 C CB -0.022 27.751 27.740 0.055 0.000 2.521 20 C HN -0.462 7.834 8.230 0.111 0.000 0.618 21 N N 0.000 118.726 118.700 0.043 0.000 1.763 21 N HA 0.000 4.760 4.740 0.033 0.000 0.220 21 N CA 0.000 53.068 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 8.405 8.380 0.042 0.000 0.667