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 1xda_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 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.876 174.900 -0.041 0.000 0.946 1 G CA 0.000 45.137 45.100 0.061 0.000 0.502 2 I N 0.214 120.602 120.570 -0.304 0.000 2.423 2 I HA -0.130 4.040 4.170 -0.001 0.000 0.254 2 I C 2.260 178.219 176.117 -0.263 0.000 1.151 2 I CA 1.330 62.270 61.300 -0.600 0.000 1.421 2 I CB 0.004 37.319 38.000 -1.141 0.000 1.079 2 I HN 0.241 8.451 8.210 -0.000 0.000 0.431 3 V N 1.993 121.806 119.914 -0.169 0.000 2.379 3 V HA -0.202 3.917 4.120 -0.001 0.000 0.245 3 V C 2.509 178.568 176.094 -0.059 0.000 1.044 3 V CA 1.985 64.225 62.300 -0.100 0.000 1.036 3 V CB -0.809 30.971 31.823 -0.073 0.000 0.664 3 V HN 0.530 8.720 8.190 -0.000 0.000 0.453 4 E N 1.086 121.262 120.200 -0.040 0.000 2.106 4 E HA -0.317 4.032 4.350 -0.001 0.000 0.192 4 E C 2.126 178.725 176.600 -0.002 0.000 0.984 4 E CA 1.694 58.086 56.400 -0.014 0.000 0.806 4 E CB -0.372 29.328 29.700 0.000 0.000 0.750 4 E HN 0.747 9.107 8.360 -0.000 0.000 0.458 5 Q N 0.638 120.441 119.800 0.005 0.000 2.137 5 Q HA -0.016 4.323 4.340 -0.001 0.000 0.198 5 Q C 1.524 177.536 176.000 0.019 0.000 0.960 5 Q CA 1.736 57.559 55.803 0.035 0.000 0.847 5 Q CB 0.003 28.800 28.738 0.098 0.000 0.915 5 Q HN 0.245 8.515 8.270 -0.000 0.000 0.448 6 c N -0.899 117.692 118.600 -0.016 0.000 3.183 6 c HA 0.387 4.957 4.570 -0.001 0.000 0.285 6 c C 1.591 175.667 174.090 -0.024 0.000 1.313 6 c CA -0.601 55.719 56.329 -0.015 0.000 1.711 6 c CB -0.466 42.020 42.510 -0.039 0.000 2.135 6 c HN 0.678 8.908 8.230 -0.000 0.000 0.651 7 C N 0.997 120.280 119.300 -0.029 0.000 2.912 7 C HA 0.056 4.515 4.460 -0.001 0.000 0.274 7 C C 2.589 177.572 174.990 -0.011 0.000 1.248 7 C CA 1.052 60.056 59.018 -0.023 0.000 1.694 7 C CB -1.305 26.417 27.740 -0.030 0.000 2.024 7 C HN 0.780 9.010 8.230 -0.000 0.000 0.605 8 T N -3.481 111.069 114.554 -0.006 0.000 3.037 8 T HA 0.139 4.489 4.350 -0.001 0.000 0.251 8 T C 0.558 175.260 174.700 0.004 0.000 1.079 8 T CA 0.349 62.448 62.100 -0.001 0.000 1.067 8 T CB 0.252 69.121 68.868 0.001 0.000 0.948 8 T HN 0.222 8.462 8.240 -0.000 0.000 0.496 9 S N -0.258 115.447 115.700 0.007 0.000 2.541 9 S HA 0.629 5.099 4.470 -0.001 0.000 0.271 9 S C -0.987 173.622 174.600 0.015 0.000 1.133 9 S CA -0.950 57.258 58.200 0.013 0.000 0.876 9 S CB 1.110 64.322 63.200 0.019 0.000 1.105 9 S HN 0.385 8.695 8.310 -0.000 0.000 0.470 10 I N 2.658 123.239 120.570 0.017 0.000 2.533 10 I HA 0.180 4.350 4.170 -0.001 0.000 0.284 10 I C 0.013 176.149 176.117 0.032 0.000 1.109 10 I CA -0.187 61.125 61.300 0.020 0.000 1.412 10 I CB 0.309 38.320 38.000 0.018 0.000 1.396 10 I HN 0.459 8.669 8.210 -0.000 0.000 0.543 11 c N 5.781 124.404 118.600 0.037 0.000 2.435 11 c HA 0.294 4.864 4.570 -0.001 0.000 0.375 11 c C 1.048 175.174 174.090 0.060 0.000 1.281 11 c CA -0.646 55.717 56.329 0.056 0.000 1.963 11 c CB 0.186 42.738 42.510 0.069 0.000 2.490 11 c HN 0.904 9.134 8.230 -0.000 0.000 0.557 12 S N 4.168 119.913 115.700 0.075 0.000 2.596 12 S HA 0.179 4.649 4.470 -0.001 0.000 0.260 12 S C 1.144 175.801 174.600 0.095 0.000 1.336 12 S CA -0.487 57.764 58.200 0.084 0.000 0.993 12 S CB 0.381 63.646 63.200 0.108 0.000 0.923 12 S HN 0.546 8.856 8.310 -0.000 0.000 0.567 13 L N 0.009 121.290 121.223 0.097 0.000 2.131 13 L HA -0.065 4.274 4.340 -0.001 0.000 0.210 13 L C 2.247 179.194 176.870 0.127 0.000 1.092 13 L CA 1.854 56.752 54.840 0.096 0.000 0.759 13 L CB -1.993 40.117 42.059 0.086 0.000 0.903 13 L HN 0.873 9.103 8.230 -0.000 0.000 0.435 14 Y N 1.142 121.453 120.300 0.018 0.000 2.242 14 Y HA -0.229 4.321 4.550 -0.001 0.000 0.291 14 Y C 2.763 178.669 175.900 0.011 0.000 1.137 14 Y CA 1.544 59.650 58.100 0.010 0.000 1.181 14 Y CB -0.068 38.395 38.460 0.005 0.000 0.989 14 Y HN 0.279 8.559 8.280 -0.000 0.000 0.527 15 Q N -1.181 118.643 119.800 0.041 0.000 2.172 15 Q HA -0.140 4.199 4.340 -0.001 0.000 0.200 15 Q C 1.931 177.938 176.000 0.012 0.000 0.964 15 Q CA 0.990 56.785 55.803 -0.013 0.000 0.855 15 Q CB -0.120 28.664 28.738 0.077 0.000 0.918 15 Q HN 0.327 8.597 8.270 -0.000 0.000 0.444 16 L N 1.124 122.386 121.223 0.066 0.000 2.141 16 L HA -0.134 4.206 4.340 -0.001 0.000 0.209 16 L C 1.813 178.731 176.870 0.079 0.000 1.094 16 L CA 1.636 56.559 54.840 0.138 0.000 0.763 16 L CB -0.702 41.414 42.059 0.095 0.000 0.908 16 L HN 0.244 8.474 8.230 -0.000 0.000 0.437 17 E N -0.551 119.618 120.200 -0.053 0.000 2.401 17 E HA -0.195 4.154 4.350 -0.001 0.000 0.199 17 E C 1.563 178.041 176.600 -0.204 0.000 1.023 17 E CA 0.558 56.889 56.400 -0.116 0.000 0.859 17 E CB -0.164 29.425 29.700 -0.186 0.000 0.780 17 E HN 0.652 9.012 8.360 -0.000 0.000 0.523 18 N N -0.340 118.171 118.700 -0.315 0.000 2.364 18 N HA -0.144 4.596 4.740 -0.001 0.000 0.183 18 N C 0.518 175.637 175.510 -0.651 0.000 1.022 18 N CA 0.640 53.370 53.050 -0.533 0.000 0.883 18 N CB 0.076 38.130 38.487 -0.721 0.000 0.965 18 N HN 0.213 8.593 8.380 -0.000 0.000 0.438 19 Y N -0.200 120.064 120.300 -0.059 0.000 2.524 19 Y HA 0.284 4.835 4.550 0.001 0.000 0.266 19 Y C 0.557 176.436 175.900 -0.034 0.000 1.180 19 Y CA -0.934 57.142 58.100 -0.040 0.000 1.244 19 Y CB -0.217 38.225 38.460 -0.031 0.000 1.125 19 Y HN -0.002 8.278 8.280 -0.000 0.000 0.524 20 C N 1.520 120.829 119.300 0.015 0.000 2.580 20 C HA 0.193 4.653 4.460 -0.001 0.000 0.371 20 C C 0.886 175.875 174.990 -0.002 0.000 1.308 20 C CA -0.875 58.150 59.018 0.012 0.000 2.428 20 C CB 0.063 27.795 27.740 -0.013 0.000 2.529 20 C HN 0.416 8.646 8.230 -0.000 0.000 0.657 21 N N 0.000 118.702 118.700 0.004 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 21 N CB 0.000 38.489 38.487 0.004 0.000 1.341 21 N HN 0.000 8.380 8.380 -0.000 0.000 0.667