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 1qd6_1_A DATA FIRST_RESID 13 DATA SEQUENCE AVRGSIIANM LQE 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 13 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 13 A C 0.000 177.584 177.584 -0.000 0.000 1.274 13 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 13 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 14 V N 0.109 120.023 119.914 -0.000 0.000 3.199 14 V HA -0.073 4.047 4.120 -0.000 0.000 0.462 14 V C -0.026 176.068 176.094 -0.000 0.000 0.682 14 V CA 0.560 62.860 62.300 -0.000 0.000 2.001 14 V CB -0.142 31.681 31.823 -0.000 0.000 2.468 14 V HN 1.338 9.528 8.190 -0.000 0.000 0.496 15 R N 2.808 123.308 120.500 -0.000 0.000 2.198 15 R HA 0.566 4.906 4.340 -0.000 0.000 0.339 15 R C 1.155 177.455 176.300 -0.000 0.000 1.020 15 R CA 0.776 56.876 56.100 -0.000 0.000 0.864 15 R CB 0.890 31.190 30.300 -0.000 0.000 1.105 15 R HN 1.921 10.191 8.270 -0.000 0.000 0.463 16 G N 1.965 110.765 108.800 -0.000 0.000 2.232 16 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.226 16 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.226 16 G C 0.067 174.967 174.900 -0.000 0.000 0.996 16 G CA 0.130 45.230 45.100 -0.000 0.000 0.626 16 G HN 0.588 8.878 8.290 -0.000 0.000 0.509 17 S N 0.951 116.651 115.700 -0.000 0.000 2.429 17 S HA 0.478 4.948 4.470 -0.000 0.000 0.292 17 S C 1.965 176.565 174.600 -0.000 0.000 1.183 17 S CA -0.043 58.157 58.200 -0.000 0.000 1.088 17 S CB -0.130 63.070 63.200 -0.000 0.000 1.018 17 S HN 0.322 8.632 8.310 -0.000 0.000 0.511 18 I N 5.413 125.983 120.570 -0.000 0.000 2.179 18 I HA -0.180 3.990 4.170 -0.000 0.000 0.242 18 I C 1.797 177.914 176.117 -0.000 0.000 1.088 18 I CA 0.911 62.211 61.300 -0.000 0.000 1.357 18 I CB -0.230 37.770 38.000 -0.000 0.000 1.051 18 I HN 0.639 8.849 8.210 -0.000 0.000 0.409 19 I N 1.214 121.784 120.570 -0.000 0.000 2.202 19 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 19 I C 2.902 179.019 176.117 -0.000 0.000 1.091 19 I CA 1.620 62.920 61.300 -0.000 0.000 1.368 19 I CB -1.707 36.293 38.000 -0.000 0.000 1.058 19 I HN 0.163 8.373 8.210 -0.000 0.000 0.410 20 A N 0.957 123.777 122.820 -0.000 0.000 1.940 20 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 20 A C 2.181 179.765 177.584 -0.000 0.000 1.176 20 A CA 2.282 54.319 52.037 -0.000 0.000 0.631 20 A CB -1.000 18.000 19.000 -0.000 0.000 0.814 20 A HN 0.479 8.629 8.150 -0.000 0.000 0.446 21 N N -0.663 118.037 118.700 -0.000 0.000 2.142 21 N HA -0.085 4.655 4.740 -0.000 0.000 0.186 21 N C 1.764 177.274 175.510 -0.000 0.000 1.023 21 N CA 1.849 54.899 53.050 -0.000 0.000 0.852 21 N CB -0.308 38.179 38.487 -0.000 0.000 0.998 21 N HN 0.489 8.869 8.380 -0.000 0.000 0.424 22 M N -0.248 119.352 119.600 -0.000 0.000 2.213 22 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 22 M C 1.599 177.899 176.300 -0.000 0.000 1.062 22 M CA 1.057 56.356 55.300 -0.000 0.000 1.105 22 M CB -0.191 32.409 32.600 -0.000 0.000 1.385 22 M HN 0.223 8.513 8.290 -0.000 0.000 0.417 23 L N -0.700 120.523 121.223 -0.000 0.000 2.291 23 L HA -0.112 4.228 4.340 -0.000 0.000 0.214 23 L C 1.278 178.148 176.870 -0.000 0.000 1.120 23 L CA 0.260 55.099 54.840 -0.000 0.000 0.799 23 L CB -0.441 41.618 42.059 -0.000 0.000 0.925 23 L HN 0.260 8.490 8.230 -0.000 0.000 0.446 24 Q N 0.001 119.801 119.800 -0.000 0.000 2.443 24 Q HA 0.195 4.535 4.340 -0.000 0.000 0.232 24 Q C -0.126 175.874 176.000 -0.000 0.000 1.026 24 Q CA 0.617 56.420 55.803 -0.000 0.000 0.924 24 Q CB 0.808 29.546 28.738 -0.000 0.000 1.256 24 Q HN -0.030 8.240 8.270 -0.000 0.000 0.519 25 E N 0.000 120.200 120.200 -0.000 0.000 0.000 25 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 25 E CA 0.000 56.400 56.400 -0.000 0.000 0.000 25 E CB 0.000 29.700 29.700 -0.000 0.000 0.000 25 E HN 0.000 8.360 8.360 -0.000 0.000 0.000