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 1ugy_1_F DATA FIRST_RESID 3 DATA SEQUENCE QSGISQTVIV GPWGAKSS 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 28.737 28.738 -0.001 0.000 1.108 4 S N -1.521 114.178 115.700 -0.001 0.000 2.767 4 S HA 0.765 5.235 4.470 0.000 0.000 0.300 4 S C 1.121 175.720 174.600 -0.000 0.000 1.123 4 S CA 0.237 58.437 58.200 -0.001 0.000 0.992 4 S CB 1.420 64.620 63.200 -0.001 0.000 1.138 4 S HN 2.146 nan 8.310 nan 0.000 0.550 5 G N -0.223 108.577 108.800 -0.000 0.000 3.314 5 G HA2 0.344 4.304 3.960 0.000 0.000 0.238 5 G HA3 0.344 4.304 3.960 0.000 0.000 0.238 5 G C -0.026 174.874 174.900 0.000 0.000 1.184 5 G CA -0.355 44.745 45.100 0.000 0.000 0.806 5 G HN 0.627 nan 8.290 nan 0.000 0.536 6 I N 0.961 121.531 120.570 0.000 0.000 2.354 6 I HA 0.238 4.408 4.170 0.000 0.000 0.292 6 I C 0.514 176.632 176.117 0.001 0.000 0.989 6 I CA -0.652 60.648 61.300 0.001 0.000 1.188 6 I CB 1.890 39.890 38.000 0.000 0.000 1.342 6 I HN -0.035 nan 8.210 nan 0.000 0.457 7 S N 5.992 121.693 115.700 0.002 0.000 2.572 7 S HA 0.186 4.656 4.470 0.000 0.000 0.279 7 S C -0.352 174.249 174.600 0.002 0.000 1.341 7 S CA -0.319 57.882 58.200 0.002 0.000 1.043 7 S CB 0.460 63.662 63.200 0.003 0.000 0.887 7 S HN 0.670 nan 8.310 nan 0.000 0.516 8 Q N 1.636 121.437 119.800 0.002 0.000 2.433 8 Q HA 0.769 5.109 4.340 0.000 0.000 0.279 8 Q C -0.773 175.230 176.000 0.004 0.000 1.105 8 Q CA -1.079 54.726 55.803 0.002 0.000 0.815 8 Q CB 1.840 30.579 28.738 0.001 0.000 1.403 8 Q HN 0.659 nan 8.270 nan 0.000 0.435 9 T N -2.581 111.976 114.554 0.005 0.000 2.841 9 T HA 0.506 4.856 4.350 0.000 0.000 0.296 9 T C -0.581 174.124 174.700 0.008 0.000 1.166 9 T CA -0.702 61.402 62.100 0.008 0.000 1.007 9 T CB 1.234 70.108 68.868 0.011 0.000 1.253 9 T HN 0.429 nan 8.240 nan 0.000 0.511 10 V N 2.147 122.068 119.914 0.011 0.000 2.655 10 V HA 0.341 4.461 4.120 0.000 0.000 0.300 10 V C -0.235 175.869 176.094 0.017 0.000 1.044 10 V CA -0.291 62.016 62.300 0.012 0.000 1.095 10 V CB 0.353 32.186 31.823 0.017 0.000 0.952 10 V HN 0.658 nan 8.190 nan 0.000 0.485 11 I N 5.820 126.395 120.570 0.010 0.000 2.468 11 I HA 0.382 4.552 4.170 0.000 0.000 0.285 11 I C -0.141 175.974 176.117 -0.005 0.000 1.039 11 I CA -0.577 60.730 61.300 0.011 0.000 1.074 11 I CB 1.586 39.584 38.000 -0.003 0.000 1.228 11 I HN 0.446 nan 8.210 nan 0.000 0.436 12 V N 2.950 122.880 119.914 0.027 0.000 2.612 12 V HA 1.108 5.228 4.120 0.000 0.000 0.301 12 V C 0.377 176.376 176.094 -0.158 0.000 1.046 12 V CA 0.017 62.309 62.300 -0.012 0.000 0.946 12 V CB 1.140 33.057 31.823 0.156 0.000 1.003 12 V HN 1.208 nan 8.190 nan 0.000 0.459 13 G N 3.180 111.641 108.800 -0.565 0.000 2.373 13 G HA2 0.171 4.131 3.960 0.000 0.000 0.634 13 G HA3 0.171 4.131 3.960 0.000 0.000 0.634 13 G C -2.849 171.731 174.900 -0.533 0.000 1.267 13 G CA -0.268 44.276 45.100 -0.926 0.000 1.008 13 G HN 1.122 nan 8.290 nan 0.000 0.497 14 P HA 0.626 nan 4.420 nan 0.000 0.283 14 P C -1.032 176.002 177.300 -0.443 0.000 1.271 14 P CA -0.568 62.334 63.100 -0.331 0.000 0.841 14 P CB 1.076 32.709 31.700 -0.113 0.000 1.122 15 W N -0.016 121.284 121.300 -0.000 0.000 2.529 15 W HA 0.491 5.151 4.660 -0.000 0.000 0.321 15 W C 0.531 177.050 176.519 -0.000 0.000 1.047 15 W CA 0.587 57.932 57.345 -0.000 0.000 1.216 15 W CB 1.811 31.271 29.460 -0.000 0.000 1.357 15 W HN 0.953 nan 8.180 nan 0.000 0.489 16 G N 0.929 109.833 108.800 0.173 0.000 2.295 16 G HA2 0.185 4.145 3.960 0.000 0.000 0.195 16 G HA3 0.185 4.145 3.960 0.000 0.000 0.195 16 G C -0.686 174.245 174.900 0.052 0.000 1.269 16 G CA -0.427 44.736 45.100 0.105 0.000 1.170 16 G HN 0.756 nan 8.290 nan 0.000 0.511 17 A N 0.164 123.005 122.820 0.035 0.000 2.555 17 A HA 0.486 4.806 4.320 0.000 0.000 0.233 17 A C 0.717 178.300 177.584 -0.001 0.000 1.060 17 A CA 1.606 53.653 52.037 0.016 0.000 0.759 17 A CB 0.026 19.034 19.000 0.013 0.000 0.995 17 A HN 1.125 nan 8.150 nan 0.000 0.506 18 K N 1.324 121.720 120.400 -0.008 0.000 2.298 18 K HA 0.290 4.610 4.320 0.000 0.000 0.280 18 K C 0.599 177.184 176.600 -0.026 0.000 1.032 18 K CA 0.256 56.529 56.287 -0.023 0.000 0.958 18 K CB 0.492 32.981 32.500 -0.019 0.000 0.978 18 K HN 0.599 nan 8.250 nan 0.000 0.472 19 S N 1.360 117.036 115.700 -0.039 0.000 2.520 19 S HA 0.184 4.654 4.470 0.000 0.000 0.219 19 S C 0.257 174.836 174.600 -0.036 0.000 1.028 19 S CA 0.173 58.351 58.200 -0.036 0.000 0.921 19 S CB 0.759 63.932 63.200 -0.044 0.000 0.844 19 S HN 0.809 nan 8.310 nan 0.000 0.495 20 S N 0.000 115.675 115.700 -0.042 0.000 0.000 20 S HA 0.000 4.470 4.470 0.000 0.000 0.000 20 S CA 0.000 58.177 58.200 -0.038 0.000 0.000 20 S CB 0.000 63.173 63.200 -0.045 0.000 0.000 20 S HN 0.000 nan 8.310 nan 0.000 0.000