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 1ku8_1_F DATA FIRST_RESID 3 DATA SEQUENCE QSGISQTVIV GPWGA 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 3 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 3 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 4 S N -0.698 115.002 115.700 -0.001 0.000 2.718 4 S HA 0.719 5.196 4.470 0.012 0.000 0.300 4 S C 0.772 175.372 174.600 -0.000 0.000 1.117 4 S CA -0.290 57.910 58.200 -0.001 0.000 1.002 4 S CB 1.359 64.559 63.200 -0.001 0.000 1.092 4 S HN 1.097 nan 8.310 nan 0.000 0.542 5 G N -0.166 108.634 108.800 -0.000 0.000 2.956 5 G HA2 0.241 4.208 3.960 0.012 0.000 0.207 5 G HA3 0.241 4.208 3.960 0.012 0.000 0.207 5 G C 0.140 175.040 174.900 0.001 0.000 1.162 5 G CA -0.177 44.923 45.100 0.000 0.000 0.796 5 G HN 0.670 nan 8.290 nan 0.000 0.527 6 I N 1.058 121.629 120.570 0.001 0.000 2.336 6 I HA 0.220 4.397 4.170 0.012 0.000 0.292 6 I C 0.547 176.665 176.117 0.001 0.000 0.991 6 I CA -0.585 60.716 61.300 0.001 0.000 1.227 6 I CB 1.845 39.845 38.000 0.001 0.000 1.366 6 I HN -0.052 nan 8.210 nan 0.000 0.466 7 S N 6.067 121.768 115.700 0.002 0.000 2.562 7 S HA 0.184 4.661 4.470 0.012 0.000 0.281 7 S C -0.278 174.323 174.600 0.003 0.000 1.333 7 S CA -0.412 57.789 58.200 0.002 0.000 1.052 7 S CB 0.525 63.727 63.200 0.003 0.000 0.884 7 S HN 0.665 nan 8.310 nan 0.000 0.506 8 Q N 2.271 122.073 119.800 0.003 0.000 2.378 8 Q HA 0.799 5.146 4.340 0.012 0.000 0.276 8 Q C -1.147 174.856 176.000 0.005 0.000 1.083 8 Q CA -1.011 54.794 55.803 0.003 0.000 0.856 8 Q CB 1.688 30.427 28.738 0.001 0.000 1.383 8 Q HN 0.535 nan 8.270 nan 0.000 0.458 9 T N 0.041 114.598 114.554 0.006 0.000 2.894 9 T HA 0.331 4.688 4.350 0.012 0.000 0.309 9 T C -0.690 174.016 174.700 0.009 0.000 1.208 9 T CA -0.671 61.434 62.100 0.009 0.000 1.016 9 T CB 1.770 70.645 68.868 0.011 0.000 1.192 9 T HN 0.467 nan 8.240 nan 0.000 0.491 10 V N 2.673 122.594 119.914 0.012 0.000 2.763 10 V HA 0.309 4.436 4.120 0.012 0.000 0.306 10 V C -0.104 176.001 176.094 0.019 0.000 1.059 10 V CA 0.286 62.594 62.300 0.014 0.000 1.138 10 V CB 0.234 32.069 31.823 0.019 0.000 0.940 10 V HN 0.614 nan 8.190 nan 0.000 0.489 11 I N 5.045 125.623 120.570 0.013 0.000 2.499 11 I HA 0.494 4.671 4.170 0.012 0.000 0.288 11 I C -0.545 175.575 176.117 0.004 0.000 1.048 11 I CA -0.791 60.519 61.300 0.016 0.000 1.062 11 I CB 2.121 40.122 38.000 0.002 0.000 1.238 11 I HN 0.460 nan 8.210 nan 0.000 0.426 12 V N 2.385 122.320 119.914 0.036 0.000 2.715 12 V HA 1.102 5.230 4.120 0.012 0.000 0.310 12 V C 0.213 176.226 176.094 -0.135 0.000 1.054 12 V CA -0.179 62.118 62.300 -0.005 0.000 0.928 12 V CB 1.037 32.956 31.823 0.160 0.000 1.007 12 V HN 1.120 nan 8.190 nan 0.000 0.437 13 G N 2.963 111.426 108.800 -0.562 0.000 2.343 13 G HA2 0.204 4.171 3.960 0.012 0.000 0.562 13 G HA3 0.204 4.171 3.960 0.012 0.000 0.562 13 G C -2.873 171.718 174.900 -0.514 0.000 1.269 13 G CA -0.259 44.307 45.100 -0.891 0.000 1.011 13 G HN 1.093 nan 8.290 nan 0.000 0.498 14 P HA 0.587 nan 4.420 nan 0.000 0.282 14 P C -1.034 176.013 177.300 -0.422 0.000 1.259 14 P CA -0.426 62.498 63.100 -0.294 0.000 0.826 14 P CB 0.972 32.606 31.700 -0.110 0.000 1.064 15 W N 0.095 121.395 121.300 -0.000 0.000 2.587 15 W HA 0.484 5.144 4.660 -0.000 0.000 0.324 15 W C 0.496 177.015 176.519 -0.000 0.000 1.040 15 W CA 0.541 57.886 57.345 -0.000 0.000 1.222 15 W CB 1.938 31.398 29.460 -0.000 0.000 1.381 15 W HN 0.958 nan 8.180 nan 0.000 0.483 16 G N 0.855 109.764 108.800 0.182 0.000 2.295 16 G HA2 0.204 4.172 3.960 0.012 0.000 0.195 16 G HA3 0.204 4.172 3.960 0.012 0.000 0.195 16 G C -0.534 174.399 174.900 0.055 0.000 1.269 16 G CA -0.336 44.829 45.100 0.108 0.000 1.170 16 G HN 0.735 nan 8.290 nan 0.000 0.511 17 A N 0.000 122.843 122.820 0.039 0.000 0.000 17 A HA 0.000 4.327 4.320 0.012 0.000 0.000 17 A CA 0.000 52.049 52.037 0.020 0.000 0.000 17 A CB 0.000 19.011 19.000 0.017 0.000 0.000 17 A HN 0.000 nan 8.150 nan 0.000 0.000