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 1w8p_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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.885 174.900 -0.026 0.000 0.946 1 G CA 0.000 45.113 45.100 0.022 0.000 0.502 2 I N 0.797 121.272 120.570 -0.157 0.000 2.353 2 I HA -0.029 4.140 4.170 -0.001 0.000 0.248 2 I C 2.531 178.527 176.117 -0.201 0.000 1.119 2 I CA 1.243 62.325 61.300 -0.364 0.000 1.417 2 I CB -0.062 37.424 38.000 -0.857 0.000 1.078 2 I HN 0.170 nan 8.210 nan 0.000 0.421 3 V N 1.632 121.461 119.914 -0.141 0.000 2.343 3 V HA -0.259 3.860 4.120 -0.001 0.000 0.247 3 V C 2.320 178.381 176.094 -0.056 0.000 1.051 3 V CA 2.202 64.446 62.300 -0.092 0.000 1.036 3 V CB -0.797 30.983 31.823 -0.073 0.000 0.654 3 V HN 0.501 nan 8.190 nan 0.000 0.451 4 E N -0.568 119.608 120.200 -0.040 0.000 2.107 4 E HA -0.177 4.172 4.350 -0.001 0.000 0.191 4 E C 2.197 178.790 176.600 -0.011 0.000 0.982 4 E CA 0.667 57.055 56.400 -0.020 0.000 0.809 4 E CB -0.392 29.303 29.700 -0.009 0.000 0.756 4 E HN 0.416 nan 8.360 nan 0.000 0.459 5 Q N -0.305 119.491 119.800 -0.007 0.000 2.124 5 Q HA -0.051 4.288 4.340 -0.001 0.000 0.202 5 Q C 1.666 177.670 176.000 0.007 0.000 0.977 5 Q CA 1.158 56.971 55.803 0.017 0.000 0.850 5 Q CB -0.175 28.602 28.738 0.065 0.000 0.901 5 Q HN 0.367 nan 8.270 nan 0.000 0.429 6 c N -1.918 116.668 118.600 -0.022 0.000 3.070 6 c HA 0.211 4.781 4.570 -0.001 0.000 0.280 6 c C 2.017 176.093 174.090 -0.023 0.000 1.264 6 c CA -0.636 55.681 56.329 -0.021 0.000 1.690 6 c CB -0.282 42.200 42.510 -0.045 0.000 2.049 6 c HN 0.454 nan 8.230 nan 0.000 0.636 7 C N 0.241 119.525 119.300 -0.027 0.000 3.038 7 C HA 0.090 4.549 4.460 -0.001 0.000 0.279 7 C C 2.439 177.422 174.990 -0.012 0.000 1.276 7 C CA 0.551 59.556 59.018 -0.021 0.000 1.697 7 C CB -1.295 26.428 27.740 -0.029 0.000 2.032 7 C HN 0.660 nan 8.230 nan 0.000 0.636 8 T N 0.890 115.439 114.554 -0.008 0.000 2.939 8 T HA 0.046 4.395 4.350 -0.001 0.000 0.254 8 T C 0.813 175.514 174.700 0.002 0.000 1.041 8 T CA 1.116 63.215 62.100 -0.002 0.000 1.142 8 T CB 0.105 68.973 68.868 0.000 0.000 0.874 8 T HN 0.593 nan 8.240 nan 0.000 0.452 9 S N -0.057 115.646 115.700 0.004 0.000 2.627 9 S HA 0.684 5.154 4.470 -0.001 0.000 0.283 9 S C -0.736 173.869 174.600 0.009 0.000 1.127 9 S CA -1.055 57.150 58.200 0.008 0.000 0.863 9 S CB 1.385 64.592 63.200 0.012 0.000 1.121 9 S HN 0.205 nan 8.310 nan 0.000 0.479 10 I N 0.792 121.369 120.570 0.012 0.000 2.696 10 I HA 0.216 4.385 4.170 -0.001 0.000 0.284 10 I C -0.132 175.999 176.117 0.023 0.000 1.129 10 I CA -0.178 61.130 61.300 0.014 0.000 1.410 10 I CB 0.196 38.205 38.000 0.015 0.000 1.399 10 I HN 0.561 nan 8.210 nan 0.000 0.579 11 c N 4.472 123.087 118.600 0.026 0.000 2.376 11 c HA 0.483 5.053 4.570 -0.001 0.000 0.335 11 c C 0.803 174.920 174.090 0.046 0.000 1.229 11 c CA -0.638 55.715 56.329 0.040 0.000 1.867 11 c CB 0.875 43.414 42.510 0.049 0.000 2.319 11 c HN 0.937 nan 8.230 nan 0.000 0.515 12 S N 2.902 118.637 115.700 0.059 0.000 2.626 12 S HA 0.294 4.764 4.470 -0.001 0.000 0.257 12 S C 1.111 175.760 174.600 0.081 0.000 1.288 12 S CA -0.443 57.801 58.200 0.072 0.000 0.980 12 S CB 0.242 63.500 63.200 0.097 0.000 0.975 12 S HN 0.650 nan 8.310 nan 0.000 0.577 13 L N -0.324 120.954 121.223 0.091 0.000 2.046 13 L HA -0.098 4.242 4.340 -0.001 0.000 0.208 13 L C 2.531 179.484 176.870 0.138 0.000 1.077 13 L CA 1.891 56.789 54.840 0.097 0.000 0.747 13 L CB -0.721 41.390 42.059 0.086 0.000 0.896 13 L HN 0.832 nan 8.230 nan 0.000 0.432 14 Y N 0.956 121.269 120.300 0.022 0.000 2.200 14 Y HA -0.253 4.296 4.550 -0.002 0.000 0.290 14 Y C 2.643 178.554 175.900 0.018 0.000 1.137 14 Y CA 1.505 59.613 58.100 0.014 0.000 1.163 14 Y CB -0.368 38.096 38.460 0.007 0.000 0.988 14 Y HN 0.174 nan 8.280 nan 0.000 0.518 15 Q N -0.175 119.576 119.800 -0.081 0.000 2.079 15 Q HA -0.150 4.189 4.340 -0.001 0.000 0.200 15 Q C 2.298 178.288 176.000 -0.017 0.000 0.974 15 Q CA 1.853 57.576 55.803 -0.134 0.000 0.840 15 Q CB -0.218 28.515 28.738 -0.009 0.000 0.898 15 Q HN 0.505 nan 8.270 nan 0.000 0.430 16 L N 0.781 122.042 121.223 0.064 0.000 2.042 16 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 16 L C 2.568 179.505 176.870 0.112 0.000 1.076 16 L CA 1.161 56.084 54.840 0.139 0.000 0.749 16 L CB -0.651 41.462 42.059 0.089 0.000 0.893 16 L HN 0.310 nan 8.230 nan 0.000 0.432 17 E N 1.018 121.227 120.200 0.016 0.000 2.219 17 E HA -0.297 4.052 4.350 -0.001 0.000 0.198 17 E C 1.732 178.272 176.600 -0.099 0.000 0.998 17 E CA 1.469 57.863 56.400 -0.010 0.000 0.818 17 E CB -0.221 29.492 29.700 0.022 0.000 0.741 17 E HN 0.469 nan 8.360 nan 0.000 0.477 18 N N -0.374 118.183 118.700 -0.239 0.000 2.184 18 N HA -0.225 4.515 4.740 -0.001 0.000 0.190 18 N C 0.904 176.137 175.510 -0.460 0.000 1.011 18 N CA 1.524 54.316 53.050 -0.430 0.000 0.867 18 N CB -0.298 37.802 38.487 -0.645 0.000 0.993 18 N HN 0.242 nan 8.380 nan 0.000 0.433 19 Y N -0.902 119.363 120.300 -0.060 0.000 2.485 19 Y HA 0.353 4.903 4.550 0.000 0.000 0.260 19 Y C 0.575 176.460 175.900 -0.025 0.000 1.173 19 Y CA -0.787 57.290 58.100 -0.038 0.000 1.252 19 Y CB -0.198 38.242 38.460 -0.033 0.000 1.123 19 Y HN 0.014 nan 8.280 nan 0.000 0.524 20 C N 1.790 121.135 119.300 0.075 0.000 2.604 20 C HA 0.177 4.636 4.460 -0.001 0.000 0.396 20 C C 0.821 175.823 174.990 0.020 0.000 1.282 20 C CA -1.017 58.028 59.018 0.046 0.000 2.292 20 C CB -0.054 27.705 27.740 0.031 0.000 2.633 20 C HN 0.398 nan 8.230 nan 0.000 0.620 21 N N 0.000 118.713 118.700 0.021 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.057 53.050 0.011 0.000 0.885 21 N CB 0.000 38.495 38.487 0.014 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667