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 1aqd_1_L DATA FIRST_RESID 2 DATA SEQUENCE GSDWRFLRGY HQYA 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.920 174.900 0.034 0.000 0.946 2 G CA 0.000 45.110 45.100 0.017 0.000 0.502 3 S N -0.193 115.538 115.700 0.052 0.000 2.666 3 S HA 0.182 4.652 4.470 0.000 0.000 0.239 3 S C 0.001 174.670 174.600 0.114 0.000 1.031 3 S CA 0.644 58.892 58.200 0.080 0.000 1.015 3 S CB -0.123 63.115 63.200 0.064 0.000 0.981 3 S HN 0.724 nan 8.310 nan 0.000 0.547 4 D N 1.292 121.746 120.400 0.089 0.000 2.343 4 D HA -0.025 4.615 4.640 0.000 0.000 0.255 4 D C -0.372 176.003 176.300 0.126 0.000 1.187 4 D CA -0.284 53.782 54.000 0.111 0.000 0.875 4 D CB 0.244 41.087 40.800 0.072 0.000 1.136 4 D HN 0.333 nan 8.370 nan 0.000 0.469 5 W N 4.494 125.816 121.300 0.036 0.000 2.358 5 W HA 0.235 4.895 4.660 -0.000 0.000 0.307 5 W C -0.308 176.263 176.519 0.088 0.000 1.203 5 W CA -0.728 56.644 57.345 0.044 0.000 1.279 5 W CB 0.761 30.236 29.460 0.024 0.000 1.264 5 W HN 0.348 nan 8.180 nan 0.000 0.474 6 R N 4.616 124.973 120.500 -0.238 0.000 2.549 6 R HA 0.519 4.859 4.340 0.000 0.000 0.267 6 R C -0.683 175.690 176.300 0.121 0.000 1.045 6 R CA -0.464 55.632 56.100 -0.007 0.000 1.115 6 R CB 1.148 31.385 30.300 -0.106 0.000 1.121 6 R HN 0.363 nan 8.270 nan 0.000 0.543 7 F N -1.166 118.756 119.950 -0.046 0.000 2.626 7 F HA 0.561 5.088 4.527 0.000 0.000 0.311 7 F C -1.635 174.141 175.800 -0.039 0.000 1.088 7 F CA -1.425 56.569 58.000 -0.010 0.000 0.949 7 F CB 0.910 39.943 39.000 0.055 0.000 1.322 7 F HN 0.147 nan 8.300 nan 0.000 0.461 8 L N 2.542 123.651 121.223 -0.190 0.000 2.344 8 L HA 0.651 4.991 4.340 0.000 0.000 0.272 8 L C -0.103 176.579 176.870 -0.314 0.000 1.035 8 L CA -1.004 53.635 54.840 -0.334 0.000 0.807 8 L CB 1.942 43.888 42.059 -0.189 0.000 1.237 8 L HN 0.830 nan 8.230 nan 0.000 0.442 9 R N -0.163 120.110 120.500 -0.380 0.000 2.832 9 R HA 0.614 4.954 4.340 0.000 0.000 0.271 9 R C -0.381 175.701 176.300 -0.363 0.000 0.996 9 R CA -0.556 55.393 56.100 -0.252 0.000 0.977 9 R CB 1.973 32.148 30.300 -0.208 0.000 1.168 9 R HN 0.771 nan 8.270 nan 0.000 0.482 10 G N 1.589 110.225 108.800 -0.273 0.000 2.420 10 G HA2 0.267 4.227 3.960 0.000 0.000 0.284 10 G HA3 0.267 4.227 3.960 0.000 0.000 0.284 10 G C -0.963 173.726 174.900 -0.351 0.000 1.177 10 G CA -0.347 44.547 45.100 -0.343 0.000 0.841 10 G HN 0.391 nan 8.290 nan 0.000 0.527 11 Y N -0.110 120.138 120.300 -0.087 0.000 2.281 11 Y HA 0.194 4.744 4.550 0.000 0.000 0.337 11 Y C 1.354 177.176 175.900 -0.130 0.000 1.304 11 Y CA -0.340 57.719 58.100 -0.069 0.000 1.465 11 Y CB 0.453 38.913 38.460 -0.001 0.000 1.350 11 Y HN 0.381 nan 8.280 nan 0.000 0.575 12 H N 1.565 120.758 119.070 0.205 0.000 2.580 12 H HA 0.110 4.666 4.556 -0.000 0.000 0.322 12 H C -0.096 175.299 175.328 0.113 0.000 1.082 12 H CA -0.472 55.646 56.048 0.116 0.000 1.383 12 H CB 0.877 30.685 29.762 0.076 0.000 1.450 12 H HN 0.502 nan 8.280 nan 0.000 0.505 13 Q N 1.786 121.705 119.800 0.197 0.000 2.432 13 Q HA -0.087 4.253 4.340 0.000 0.000 0.264 13 Q C -0.211 175.892 176.000 0.173 0.000 1.035 13 Q CA 0.214 56.117 55.803 0.167 0.000 0.908 13 Q CB 0.532 29.347 28.738 0.128 0.000 1.280 13 Q HN 0.552 nan 8.270 nan 0.000 0.455 14 Y N 1.202 121.541 120.300 0.064 0.000 2.650 14 Y HA 0.202 4.752 4.550 0.000 0.000 0.342 14 Y C -0.193 175.730 175.900 0.039 0.000 1.110 14 Y CA -0.028 58.099 58.100 0.044 0.000 1.438 14 Y CB 0.041 38.520 38.460 0.031 0.000 1.181 14 Y HN 0.595 nan 8.280 nan 0.000 0.526 15 A N 0.000 122.593 122.820 -0.378 0.000 2.254 15 A HA 0.000 4.320 4.320 0.000 0.000 0.244 15 A CA 0.000 51.879 52.037 -0.264 0.000 0.836 15 A CB 0.000 18.913 19.000 -0.144 0.000 0.831 15 A HN 0.000 nan 8.150 nan 0.000 0.486