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 2q6w_1_F DATA FIRST_RESID 24 DATA SEQUENCE AWRSDEALPL GS 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.606 177.584 0.037 0.000 1.274 24 A CA 0.000 52.069 52.037 0.054 0.000 0.836 24 A CB 0.000 19.038 19.000 0.063 0.000 0.831 25 W N 2.377 123.677 121.300 -0.000 0.000 2.322 25 W HA 0.295 4.955 4.660 -0.000 0.000 0.328 25 W C 0.121 176.640 176.519 -0.000 0.000 1.395 25 W CA 0.568 57.913 57.345 -0.000 0.000 1.267 25 W CB 0.438 29.898 29.460 -0.000 0.000 1.259 25 W HN 0.634 nan 8.180 nan 0.000 0.560 26 R N 3.530 124.002 120.500 -0.047 0.000 2.312 26 R HA 0.194 4.534 4.340 0.000 0.000 0.311 26 R C 0.336 176.728 176.300 0.153 0.000 1.004 26 R CA -0.312 55.818 56.100 0.050 0.000 0.902 26 R CB 1.332 31.609 30.300 -0.039 0.000 1.073 26 R HN 0.405 nan 8.270 nan 0.000 0.457 27 S N 1.128 116.911 115.700 0.138 0.000 2.562 27 S HA 0.128 4.598 4.470 0.000 0.000 0.275 27 S C -0.265 174.377 174.600 0.070 0.000 1.281 27 S CA -0.955 57.315 58.200 0.117 0.000 1.045 27 S CB 1.573 64.829 63.200 0.092 0.000 0.962 27 S HN 0.491 nan 8.310 nan 0.000 0.503 28 D N 1.465 121.903 120.400 0.063 0.000 2.277 28 D HA 0.210 4.850 4.640 0.000 0.000 0.249 28 D C -0.272 176.048 176.300 0.034 0.000 1.134 28 D CA -0.213 53.812 54.000 0.041 0.000 0.863 28 D CB 0.748 41.572 40.800 0.041 0.000 1.143 28 D HN 0.464 nan 8.370 nan 0.000 0.458 29 E N 1.277 121.493 120.200 0.026 0.000 2.354 29 E HA 0.418 4.768 4.350 0.000 0.000 0.269 29 E C -0.457 176.154 176.600 0.018 0.000 1.036 29 E CA -0.499 55.913 56.400 0.021 0.000 0.876 29 E CB 1.395 31.106 29.700 0.017 0.000 1.009 29 E HN 0.466 nan 8.360 nan 0.000 0.416 30 A N 3.835 126.664 122.820 0.016 0.000 2.328 30 A HA 0.457 4.777 4.320 0.000 0.000 0.284 30 A C -0.186 177.405 177.584 0.010 0.000 1.160 30 A CA -0.475 51.570 52.037 0.013 0.000 0.818 30 A CB 0.145 19.152 19.000 0.012 0.000 1.087 30 A HN 0.515 nan 8.150 nan 0.000 0.504 31 L N 3.361 124.589 121.223 0.009 0.000 2.325 31 L HA 0.436 4.776 4.340 0.000 0.000 0.279 31 L C -1.899 174.974 176.870 0.006 0.000 1.054 31 L CA -1.771 53.073 54.840 0.007 0.000 0.804 31 L CB 0.910 42.973 42.059 0.007 0.000 1.200 31 L HN 0.516 nan 8.230 nan 0.000 0.436 32 P HA 0.174 nan 4.420 nan 0.000 0.271 32 P C 0.395 177.698 177.300 0.004 0.000 1.216 32 P CA -0.341 62.761 63.100 0.005 0.000 0.771 32 P CB 0.799 32.502 31.700 0.004 0.000 0.864 33 L N 0.511 121.737 121.223 0.004 0.000 2.418 33 L HA 0.168 4.508 4.340 0.000 0.000 0.218 33 L C 1.406 178.278 176.870 0.003 0.000 1.125 33 L CA 0.463 55.306 54.840 0.004 0.000 0.835 33 L CB -0.419 41.642 42.059 0.003 0.000 0.953 33 L HN 0.512 nan 8.230 nan 0.000 0.454 34 G N -1.413 107.388 108.800 0.003 0.000 2.552 34 G HA2 0.541 4.501 3.960 0.000 0.000 0.318 34 G HA3 0.541 4.501 3.960 0.000 0.000 0.318 34 G C -0.956 173.946 174.900 0.003 0.000 1.240 34 G CA -0.134 44.967 45.100 0.003 0.000 1.002 34 G HN -0.007 nan 8.290 nan 0.000 0.493 35 S N 0.000 115.701 115.700 0.002 0.000 2.498 35 S HA 0.000 4.470 4.470 0.000 0.000 0.327 35 S CA 0.000 58.201 58.200 0.002 0.000 1.107 35 S CB 0.000 63.201 63.200 0.002 0.000 0.593 35 S HN 0.000 nan 8.310 nan 0.000 0.517