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_B 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 1.441 121.355 119.914 -0.000 0.000 2.526 14 V HA 0.431 4.551 4.120 -0.000 0.000 0.298 14 V C -1.496 174.598 176.094 -0.000 0.000 1.839 14 V CA -0.311 61.989 62.300 -0.000 0.000 0.821 14 V CB 1.552 33.375 31.823 -0.000 0.000 1.297 14 V HN 1.482 9.672 8.190 -0.000 0.000 0.325 15 R N 1.927 122.427 120.500 -0.000 0.000 2.467 15 R HA 0.593 4.933 4.340 -0.000 0.000 0.299 15 R C 0.601 176.901 176.300 -0.000 0.000 1.120 15 R CA 0.687 56.787 56.100 -0.000 0.000 0.940 15 R CB 0.961 31.261 30.300 -0.000 0.000 1.161 15 R HN 2.219 10.489 8.270 -0.000 0.000 0.506 16 G N 1.601 110.401 108.800 -0.000 0.000 2.238 16 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 16 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 16 G C -0.010 174.890 174.900 -0.000 0.000 0.996 16 G CA 0.113 45.213 45.100 -0.000 0.000 0.632 16 G HN 0.558 8.848 8.290 -0.000 0.000 0.503 17 S N 0.987 116.687 115.700 -0.000 0.000 2.429 17 S HA 0.475 4.945 4.470 -0.000 0.000 0.292 17 S C 1.957 176.557 174.600 -0.000 0.000 1.183 17 S CA -0.053 58.147 58.200 -0.000 0.000 1.088 17 S CB -0.165 63.035 63.200 -0.000 0.000 1.018 17 S HN 0.319 8.629 8.310 -0.000 0.000 0.511 18 I N 5.369 125.939 120.570 -0.000 0.000 2.179 18 I HA -0.181 3.989 4.170 -0.000 0.000 0.242 18 I C 1.784 177.901 176.117 -0.000 0.000 1.088 18 I CA 0.902 62.202 61.300 -0.000 0.000 1.357 18 I CB -0.214 37.786 38.000 -0.000 0.000 1.051 18 I HN 0.637 8.847 8.210 -0.000 0.000 0.409 19 I N 1.172 121.742 120.570 -0.000 0.000 2.202 19 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 19 I C 2.910 179.027 176.117 -0.000 0.000 1.091 19 I CA 1.627 62.927 61.300 -0.000 0.000 1.368 19 I CB -1.724 36.276 38.000 -0.000 0.000 1.058 19 I HN 0.158 8.368 8.210 -0.000 0.000 0.410 20 A N 0.964 123.784 122.820 -0.000 0.000 1.940 20 A HA -0.281 4.039 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 2.350 54.387 52.037 -0.000 0.000 0.631 20 A CB -1.021 17.979 19.000 -0.000 0.000 0.814 20 A HN 0.487 8.637 8.150 -0.000 0.000 0.446 21 N N -0.618 118.082 118.700 -0.000 0.000 2.106 21 N HA -0.081 4.659 4.740 -0.000 0.000 0.188 21 N C 1.761 177.271 175.510 -0.000 0.000 1.029 21 N CA 1.828 54.878 53.050 -0.000 0.000 0.848 21 N CB -0.313 38.174 38.487 -0.000 0.000 1.007 21 N HN 0.480 8.860 8.380 -0.000 0.000 0.423 22 M N -0.200 119.400 119.600 -0.000 0.000 2.267 22 M HA -0.121 4.359 4.480 -0.000 0.000 0.263 22 M C 1.492 177.792 176.300 -0.000 0.000 1.063 22 M CA 1.029 56.329 55.300 -0.000 0.000 1.090 22 M CB -0.220 32.380 32.600 -0.000 0.000 1.392 22 M HN 0.238 8.528 8.290 -0.000 0.000 0.422 23 L N -0.595 120.628 121.223 -0.000 0.000 2.313 23 L HA -0.074 4.266 4.340 -0.000 0.000 0.214 23 L C 1.002 177.872 176.870 -0.000 0.000 1.119 23 L CA 0.188 55.028 54.840 -0.000 0.000 0.809 23 L CB -0.391 41.668 42.059 -0.000 0.000 0.933 23 L HN 0.248 8.478 8.230 -0.000 0.000 0.449 24 Q N 1.770 121.570 119.800 -0.000 0.000 2.289 24 Q HA 0.068 4.408 4.340 -0.000 0.000 0.273 24 Q C 0.048 176.048 176.000 -0.000 0.000 1.029 24 Q CA 0.452 56.255 55.803 -0.000 0.000 0.896 24 Q CB 0.745 29.483 28.738 -0.000 0.000 1.182 24 Q HN 0.396 8.666 8.270 -0.000 0.000 0.385 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