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 1pxd_1_B DATA FIRST_RESID 3 DATA SEQUENCE QSGISQTVIV GPWGAK 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 -0.002 0.000 1.022 3 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 4 S N -0.456 115.243 115.700 -0.001 0.000 2.766 4 S HA 0.766 5.236 4.470 0.000 0.000 0.307 4 S C 0.697 175.297 174.600 -0.001 0.000 1.121 4 S CA -0.320 57.880 58.200 -0.001 0.000 0.980 4 S CB 1.351 64.550 63.200 -0.001 0.000 1.159 4 S HN 1.066 nan 8.310 nan 0.000 0.546 5 G N -0.282 108.518 108.800 -0.000 0.000 3.262 5 G HA2 0.307 4.267 3.960 0.000 0.000 0.228 5 G HA3 0.307 4.267 3.960 0.000 0.000 0.228 5 G C 0.007 174.907 174.900 0.000 0.000 1.197 5 G CA -0.264 44.836 45.100 0.000 0.000 0.819 5 G HN 0.612 nan 8.290 nan 0.000 0.531 6 I N 1.002 121.572 120.570 0.000 0.000 2.336 6 I HA 0.197 4.367 4.170 0.000 0.000 0.292 6 I C 0.504 176.621 176.117 0.001 0.000 0.991 6 I CA -0.556 60.744 61.300 0.000 0.000 1.227 6 I CB 1.842 39.842 38.000 0.000 0.000 1.366 6 I HN -0.014 nan 8.210 nan 0.000 0.466 7 S N 5.719 121.420 115.700 0.001 0.000 2.562 7 S HA 0.182 4.652 4.470 0.000 0.000 0.281 7 S C -0.255 174.346 174.600 0.002 0.000 1.333 7 S CA -0.214 57.987 58.200 0.002 0.000 1.052 7 S CB 0.548 63.750 63.200 0.003 0.000 0.884 7 S HN 0.562 nan 8.310 nan 0.000 0.506 8 Q N 1.568 121.369 119.800 0.002 0.000 2.297 8 Q HA 0.595 4.935 4.340 0.000 0.000 0.268 8 Q C -0.865 175.137 176.000 0.004 0.000 1.045 8 Q CA -0.798 55.006 55.803 0.002 0.000 0.861 8 Q CB 2.195 30.933 28.738 0.001 0.000 1.344 8 Q HN 0.672 nan 8.270 nan 0.000 0.452 9 T N -0.066 114.490 114.554 0.005 0.000 2.900 9 T HA 0.312 4.662 4.350 0.000 0.000 0.303 9 T C -0.704 174.001 174.700 0.008 0.000 1.142 9 T CA -0.621 61.483 62.100 0.008 0.000 1.007 9 T CB 1.603 70.477 68.868 0.010 0.000 1.156 9 T HN 0.281 nan 8.240 nan 0.000 0.490 10 V N 2.509 122.430 119.914 0.011 0.000 2.740 10 V HA 0.300 4.420 4.120 0.000 0.000 0.303 10 V C -0.459 175.645 176.094 0.016 0.000 1.054 10 V CA 0.105 62.412 62.300 0.012 0.000 1.106 10 V CB 0.389 32.223 31.823 0.017 0.000 0.957 10 V HN 0.606 nan 8.190 nan 0.000 0.486 11 I N 5.050 125.625 120.570 0.009 0.000 2.499 11 I HA 0.483 4.653 4.170 0.000 0.000 0.288 11 I C -0.268 175.846 176.117 -0.004 0.000 1.048 11 I CA -0.286 61.020 61.300 0.010 0.000 1.062 11 I CB 2.066 40.064 38.000 -0.004 0.000 1.238 11 I HN 0.460 nan 8.210 nan 0.000 0.426 12 V N 2.924 122.853 119.914 0.024 0.000 2.667 12 V HA 1.121 5.241 4.120 0.000 0.000 0.308 12 V C 0.272 176.274 176.094 -0.153 0.000 1.048 12 V CA -0.111 62.175 62.300 -0.022 0.000 0.928 12 V CB 0.973 32.877 31.823 0.135 0.000 1.004 12 V HN 1.254 nan 8.190 nan 0.000 0.444 13 G N 3.016 111.477 108.800 -0.564 0.000 2.362 13 G HA2 0.191 4.151 3.960 0.000 0.000 0.517 13 G HA3 0.191 4.151 3.960 0.000 0.000 0.517 13 G C -2.919 171.667 174.900 -0.523 0.000 1.256 13 G CA -0.239 44.312 45.100 -0.914 0.000 1.027 13 G HN 1.111 nan 8.290 nan 0.000 0.491 14 P HA 0.607 nan 4.420 nan 0.000 0.281 14 P C -1.003 176.040 177.300 -0.427 0.000 1.264 14 P CA -0.494 62.419 63.100 -0.311 0.000 0.824 14 P CB 1.025 32.659 31.700 -0.110 0.000 1.092 15 W N -0.021 121.279 121.300 -0.000 0.000 2.573 15 W HA 0.490 5.150 4.660 -0.000 0.000 0.326 15 W C 0.520 177.039 176.519 -0.000 0.000 1.049 15 W CA 0.586 57.931 57.345 -0.000 0.000 1.220 15 W CB 1.933 31.393 29.460 -0.000 0.000 1.373 15 W HN 0.958 nan 8.180 nan 0.000 0.507 16 G N 0.796 109.709 108.800 0.188 0.000 2.337 16 G HA2 0.155 4.115 3.960 0.000 0.000 0.197 16 G HA3 0.155 4.115 3.960 0.000 0.000 0.197 16 G C -0.840 174.094 174.900 0.058 0.000 1.238 16 G CA -0.482 44.685 45.100 0.111 0.000 1.119 16 G HN 0.812 nan 8.290 nan 0.000 0.514 17 A N 0.644 123.487 122.820 0.039 0.000 2.561 17 A HA 0.484 4.804 4.320 0.000 0.000 0.251 17 A C 0.988 178.574 177.584 0.005 0.000 1.062 17 A CA 0.968 53.017 52.037 0.020 0.000 0.761 17 A CB -0.028 18.982 19.000 0.016 0.000 0.986 17 A HN 0.664 nan 8.150 nan 0.000 0.510 18 K N 0.000 120.397 120.400 -0.005 0.000 2.780 18 K HA 0.000 4.320 4.320 0.000 0.000 0.191 18 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 18 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 18 K HN 0.000 nan 8.250 nan 0.000 0.543