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 1uvq_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNLPSTKVSW AAVGGGGSLV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 N N 2.687 121.388 118.700 0.002 0.000 2.514 2 N HA 0.773 5.513 4.740 -0.000 0.000 0.277 2 N C -0.536 174.976 175.510 0.003 0.000 1.126 2 N CA -0.343 52.708 53.050 0.003 0.000 0.978 2 N CB 1.660 40.149 38.487 0.003 0.000 1.106 2 N HN 0.839 nan 8.380 nan 0.000 0.461 3 L N 3.189 124.414 121.223 0.003 0.000 2.395 3 L HA 0.370 4.710 4.340 -0.000 0.000 0.269 3 L C -1.221 175.652 176.870 0.004 0.000 1.133 3 L CA -1.386 53.456 54.840 0.004 0.000 0.812 3 L CB 0.146 42.208 42.059 0.004 0.000 1.125 3 L HN 0.366 nan 8.230 nan 0.000 0.452 4 P HA 0.401 nan 4.420 nan 0.000 0.278 4 P C -1.210 176.094 177.300 0.007 0.000 1.266 4 P CA -0.408 62.695 63.100 0.005 0.000 0.807 4 P CB 1.636 33.339 31.700 0.005 0.000 1.094 5 S N -1.814 113.891 115.700 0.008 0.000 2.565 5 S HA 0.462 4.932 4.470 -0.000 0.000 0.269 5 S C -0.430 174.177 174.600 0.011 0.000 1.153 5 S CA -0.800 57.405 58.200 0.009 0.000 0.835 5 S CB 0.725 63.931 63.200 0.010 0.000 1.122 5 S HN 0.693 nan 8.310 nan 0.000 0.462 6 T N 0.079 114.641 114.554 0.012 0.000 2.918 6 T HA 0.442 4.792 4.350 -0.000 0.000 0.302 6 T C -0.377 174.335 174.700 0.020 0.000 1.045 6 T CA -0.564 61.545 62.100 0.015 0.000 1.114 6 T CB -0.024 68.853 68.868 0.014 0.000 0.965 6 T HN 0.682 nan 8.240 nan 0.000 0.540 7 K N 1.857 122.271 120.400 0.024 0.000 2.183 7 K HA 0.479 4.798 4.320 -0.000 0.000 0.274 7 K C -0.609 176.016 176.600 0.042 0.000 1.009 7 K CA -0.904 55.403 56.287 0.033 0.000 0.888 7 K CB 1.755 34.275 32.500 0.033 0.000 1.078 7 K HN 0.417 nan 8.250 nan 0.000 0.459 8 V N 2.936 122.881 119.914 0.052 0.000 2.521 8 V HA -0.002 4.118 4.120 -0.000 0.000 0.286 8 V C 0.262 176.409 176.094 0.089 0.000 1.034 8 V CA -0.068 62.266 62.300 0.057 0.000 1.045 8 V CB 1.042 32.897 31.823 0.054 0.000 0.974 8 V HN 0.760 nan 8.190 nan 0.000 0.480 9 S N 5.011 120.759 115.700 0.080 0.000 2.580 9 S HA 0.166 4.636 4.470 -0.000 0.000 0.274 9 S C -0.232 174.468 174.600 0.166 0.000 1.329 9 S CA -0.460 57.810 58.200 0.117 0.000 1.036 9 S CB 0.546 63.795 63.200 0.082 0.000 0.919 9 S HN 0.817 nan 8.310 nan 0.000 0.515 10 W N 3.676 124.976 121.300 -0.000 0.000 2.437 10 W HA 0.432 5.092 4.660 -0.000 0.000 0.312 10 W C 0.200 176.719 176.519 -0.000 0.000 1.242 10 W CA -1.131 56.214 57.345 -0.000 0.000 1.340 10 W CB -0.002 29.458 29.460 -0.000 0.000 1.327 10 W HN 0.746 nan 8.180 nan 0.000 0.476 11 A N 5.038 127.722 122.820 -0.226 0.000 2.520 11 A HA 0.387 4.707 4.320 -0.000 0.000 0.235 11 A C 0.172 177.678 177.584 -0.130 0.000 1.065 11 A CA 0.236 52.168 52.037 -0.175 0.000 0.764 11 A CB 0.136 19.000 19.000 -0.227 0.000 1.002 11 A HN 0.917 nan 8.150 nan 0.000 0.502 12 A N 2.066 124.870 122.820 -0.027 0.000 2.440 12 A HA 0.494 4.814 4.320 -0.000 0.000 0.251 12 A C 0.293 177.866 177.584 -0.018 0.000 1.089 12 A CA -0.322 51.727 52.037 0.021 0.000 0.779 12 A CB -0.088 18.929 19.000 0.027 0.000 1.022 12 A HN 1.066 nan 8.150 nan 0.000 0.492 13 V N 1.956 121.879 119.914 0.015 0.000 2.686 13 V HA 0.507 4.627 4.120 -0.000 0.000 0.295 13 V C 1.150 177.244 176.094 -0.000 0.000 1.055 13 V CA 0.809 63.108 62.300 -0.002 0.000 1.050 13 V CB 0.359 32.204 31.823 0.036 0.000 0.984 13 V HN 1.955 nan 8.190 nan 0.000 0.482 14 G N 3.499 112.291 108.800 -0.013 0.000 3.168 14 G HA2 0.151 4.111 3.960 -0.000 0.000 0.268 14 G HA3 0.151 4.111 3.960 -0.000 0.000 0.268 14 G C 0.307 175.202 174.900 -0.008 0.000 0.800 14 G CA -0.133 44.962 45.100 -0.008 0.000 0.765 14 G HN 1.699 nan 8.290 nan 0.000 0.368 15 G N 0.932 109.723 108.800 -0.014 0.000 5.021 15 G HA2 0.793 4.753 3.960 -0.000 0.000 0.254 15 G HA3 0.793 4.753 3.960 -0.000 0.000 0.254 15 G C 0.997 175.890 174.900 -0.012 0.000 0.932 15 G CA 1.483 46.576 45.100 -0.012 0.000 0.743 15 G HN 2.670 nan 8.290 nan 0.000 0.441 16 G N -0.744 108.050 108.800 -0.010 0.000 2.685 16 G HA2 0.525 4.485 3.960 -0.000 0.000 0.387 16 G HA3 0.525 4.485 3.960 -0.000 0.000 0.387 16 G C 0.676 175.569 174.900 -0.012 0.000 1.324 16 G CA 0.577 45.671 45.100 -0.009 0.000 0.878 16 G HN 2.416 nan 8.290 nan 0.000 0.527 17 G N -1.998 106.796 108.800 -0.010 0.000 2.814 17 G HA2 0.481 4.441 3.960 -0.000 0.000 0.677 17 G HA3 0.481 4.441 3.960 -0.000 0.000 0.677 17 G C 0.115 175.009 174.900 -0.011 0.000 1.429 17 G CA 0.796 45.889 45.100 -0.012 0.000 0.868 17 G HN 2.953 nan 8.290 nan 0.000 0.553 18 S N -0.652 115.041 115.700 -0.011 0.000 2.546 18 S HA 0.696 5.166 4.470 -0.000 0.000 0.272 18 S C -0.296 174.297 174.600 -0.011 0.000 1.140 18 S CA -0.916 57.278 58.200 -0.010 0.000 0.920 18 S CB 1.741 64.937 63.200 -0.008 0.000 1.083 18 S HN 1.173 nan 8.310 nan 0.000 0.476 19 L N 2.576 123.792 121.223 -0.011 0.000 2.490 19 L HA 0.427 4.767 4.340 -0.000 0.000 0.274 19 L C -0.091 176.773 176.870 -0.009 0.000 1.201 19 L CA -0.218 54.615 54.840 -0.012 0.000 0.869 19 L CB 0.386 42.438 42.059 -0.012 0.000 1.123 19 L HN 0.566 nan 8.230 nan 0.000 0.484 20 V N 0.000 119.908 119.914 -0.009 0.000 0.000 20 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 20 V CA 0.000 62.295 62.300 -0.008 0.000 0.000 20 V CB 0.000 31.819 31.823 -0.007 0.000 0.000 20 V HN 0.000 nan 8.190 nan 0.000 0.000