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_I 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 3.961 3.960 0.002 0.000 0.244 2 G C 0.000 174.911 174.900 0.019 0.000 0.946 2 G CA 0.000 45.104 45.100 0.007 0.000 0.502 3 S N 0.100 115.823 115.700 0.038 0.000 2.787 3 S HA 0.190 4.661 4.470 0.002 0.000 0.255 3 S C -0.241 174.420 174.600 0.102 0.000 1.051 3 S CA 0.690 58.931 58.200 0.067 0.000 1.124 3 S CB -0.154 63.082 63.200 0.061 0.000 1.104 3 S HN 0.735 nan 8.310 nan 0.000 0.623 4 D N 1.288 121.734 120.400 0.077 0.000 2.343 4 D HA -0.023 4.618 4.640 0.002 0.000 0.255 4 D C -0.326 176.034 176.300 0.100 0.000 1.187 4 D CA -0.276 53.786 54.000 0.103 0.000 0.875 4 D CB 0.353 41.195 40.800 0.069 0.000 1.136 4 D HN 0.356 nan 8.370 nan 0.000 0.469 5 W N 4.488 125.817 121.300 0.050 0.000 2.388 5 W HA 0.169 4.830 4.660 0.002 0.000 0.308 5 W C -0.167 176.420 176.519 0.112 0.000 1.263 5 W CA -0.597 56.785 57.345 0.061 0.000 1.286 5 W CB 0.708 30.193 29.460 0.042 0.000 1.294 5 W HN 0.365 nan 8.180 nan 0.000 0.493 6 R N 4.753 125.108 120.500 -0.242 0.000 2.549 6 R HA 0.538 4.879 4.340 0.002 0.000 0.267 6 R C -0.722 175.666 176.300 0.148 0.000 1.045 6 R CA -0.492 55.609 56.100 0.002 0.000 1.115 6 R CB 1.201 31.431 30.300 -0.116 0.000 1.121 6 R HN 0.361 nan 8.270 nan 0.000 0.543 7 F N -1.246 118.699 119.950 -0.009 0.000 2.645 7 F HA 0.545 5.074 4.527 0.003 0.000 0.310 7 F C -1.630 174.181 175.800 0.019 0.000 1.102 7 F CA -1.373 56.651 58.000 0.040 0.000 0.952 7 F CB 0.911 39.972 39.000 0.103 0.000 1.326 7 F HN 0.147 nan 8.300 nan 0.000 0.456 8 L N 2.354 123.512 121.223 -0.109 0.000 2.358 8 L HA 0.664 5.005 4.340 0.002 0.000 0.268 8 L C -0.180 176.613 176.870 -0.128 0.000 1.032 8 L CA -1.065 53.648 54.840 -0.212 0.000 0.805 8 L CB 1.896 43.912 42.059 -0.071 0.000 1.253 8 L HN 0.832 nan 8.230 nan 0.000 0.452 9 R N -0.355 120.067 120.500 -0.130 0.000 2.740 9 R HA 0.580 4.921 4.340 0.002 0.000 0.282 9 R C -0.443 175.867 176.300 0.016 0.000 0.969 9 R CA -0.558 55.540 56.100 -0.003 0.000 0.918 9 R CB 2.003 32.295 30.300 -0.014 0.000 1.175 9 R HN 0.777 nan 8.270 nan 0.000 0.464 10 G N 1.802 110.613 108.800 0.019 0.000 2.444 10 G HA2 0.142 4.103 3.960 0.002 0.000 0.268 10 G HA3 0.142 4.103 3.960 0.002 0.000 0.268 10 G C -1.150 173.736 174.900 -0.022 0.000 1.203 10 G CA -0.228 44.881 45.100 0.015 0.000 0.835 10 G HN 0.497 nan 8.290 nan 0.000 0.543 11 Y N 0.513 120.757 120.300 -0.094 0.000 2.281 11 Y HA 0.216 4.767 4.550 0.001 0.000 0.337 11 Y C 1.198 177.014 175.900 -0.141 0.000 1.304 11 Y CA -0.376 57.672 58.100 -0.087 0.000 1.465 11 Y CB 0.700 39.156 38.460 -0.007 0.000 1.350 11 Y HN 0.442 nan 8.280 nan 0.000 0.575 12 H N 3.117 121.964 119.070 -0.372 0.000 2.646 12 H HA 0.093 4.650 4.556 0.001 0.000 0.325 12 H C -0.165 175.167 175.328 0.007 0.000 1.075 12 H CA -0.323 55.619 56.048 -0.177 0.000 1.421 12 H CB 0.802 30.402 29.762 -0.271 0.000 1.461 12 H HN 0.546 nan 8.280 nan 0.000 0.525 13 Q N 1.959 121.842 119.800 0.139 0.000 2.386 13 Q HA -0.091 4.250 4.340 0.002 0.000 0.282 13 Q C -0.162 175.935 176.000 0.163 0.000 1.050 13 Q CA 0.210 56.103 55.803 0.151 0.000 0.918 13 Q CB 0.495 29.299 28.738 0.111 0.000 1.266 13 Q HN 0.548 nan 8.270 nan 0.000 0.423 14 Y N 1.316 121.662 120.300 0.077 0.000 2.677 14 Y HA 0.186 4.736 4.550 -0.000 0.000 0.335 14 Y C -0.191 175.735 175.900 0.042 0.000 1.162 14 Y CA 0.014 58.151 58.100 0.061 0.000 1.483 14 Y CB 0.034 38.526 38.460 0.053 0.000 1.209 14 Y HN 0.600 nan 8.280 nan 0.000 0.528 15 A N 0.000 122.573 122.820 -0.411 0.000 2.254 15 A HA 0.000 4.321 4.320 0.002 0.000 0.244 15 A CA 0.000 51.863 52.037 -0.290 0.000 0.836 15 A CB 0.000 18.899 19.000 -0.167 0.000 0.831 15 A HN 0.000 nan 8.150 nan 0.000 0.486