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 1n12_1_B DATA FIRST_RESID 1 DATA SEQUENCE SDVAFRGNLL D 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.592 174.600 -0.013 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 1 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 2 D N 0.497 120.880 120.400 -0.027 0.000 2.547 2 D HA 0.586 5.227 4.640 0.001 0.000 0.231 2 D C -1.331 174.918 176.300 -0.086 0.000 1.099 2 D CA -0.250 53.727 54.000 -0.037 0.000 0.901 2 D CB 2.026 42.808 40.800 -0.030 0.000 1.478 2 D HN 0.323 nan 8.370 nan 0.000 0.471 3 V N 0.820 120.655 119.914 -0.131 0.000 2.444 3 V HA 0.593 4.714 4.120 0.001 0.000 0.294 3 V C -0.097 175.702 176.094 -0.492 0.000 1.022 3 V CA -0.659 61.453 62.300 -0.314 0.000 0.850 3 V CB 1.399 33.013 31.823 -0.349 0.000 0.992 3 V HN 0.730 nan 8.190 nan 0.000 0.426 4 A N 5.049 127.582 122.820 -0.477 0.000 2.306 4 A HA 0.921 5.241 4.320 0.001 0.000 0.314 4 A C -1.042 176.187 177.584 -0.591 0.000 1.164 4 A CA -0.276 51.536 52.037 -0.374 0.000 0.822 4 A CB 0.533 19.436 19.000 -0.162 0.000 1.130 4 A HN 0.645 nan 8.150 nan 0.000 0.496 5 F N 1.566 121.516 119.950 -0.000 0.000 2.493 5 F HA 0.688 5.215 4.527 -0.000 0.000 0.329 5 F C 0.716 176.516 175.800 -0.000 0.000 1.126 5 F CA -0.372 57.628 58.000 -0.000 0.000 0.937 5 F CB 2.015 41.015 39.000 -0.000 0.000 1.146 5 F HN 0.808 nan 8.300 nan 0.000 0.442 6 R N 1.521 122.107 120.500 0.143 0.000 2.781 6 R HA 0.988 5.329 4.340 0.001 0.000 0.269 6 R C -0.984 175.357 176.300 0.068 0.000 1.025 6 R CA -1.154 54.998 56.100 0.086 0.000 0.914 6 R CB 2.135 32.460 30.300 0.042 0.000 1.236 6 R HN 0.850 nan 8.270 nan 0.000 0.465 7 G N 0.231 109.059 108.800 0.047 0.000 2.325 7 G HA2 0.198 4.159 3.960 0.001 0.000 0.295 7 G HA3 0.198 4.159 3.960 0.001 0.000 0.295 7 G C -1.975 172.941 174.900 0.026 0.000 1.274 7 G CA -0.684 44.438 45.100 0.036 0.000 0.857 7 G HN 0.538 nan 8.290 nan 0.000 0.499 8 N N 0.162 118.874 118.700 0.020 0.000 2.519 8 N HA 0.439 5.180 4.740 0.001 0.000 0.286 8 N C -0.764 174.754 175.510 0.013 0.000 1.079 8 N CA -0.464 52.595 53.050 0.015 0.000 0.878 8 N CB 1.439 39.933 38.487 0.012 0.000 1.375 8 N HN 0.491 nan 8.380 nan 0.000 0.514 9 L N 3.484 124.714 121.223 0.011 0.000 2.331 9 L HA 0.415 4.756 4.340 0.001 0.000 0.278 9 L C -0.012 176.862 176.870 0.007 0.000 1.106 9 L CA -0.336 54.509 54.840 0.008 0.000 0.824 9 L CB 0.666 42.729 42.059 0.007 0.000 1.142 9 L HN 0.299 nan 8.230 nan 0.000 0.443 10 L N 2.800 124.026 121.223 0.005 0.000 2.346 10 L HA 0.451 4.792 4.340 0.001 0.000 0.276 10 L C -0.146 176.726 176.870 0.003 0.000 1.006 10 L CA -0.947 53.896 54.840 0.004 0.000 0.817 10 L CB 1.893 43.955 42.059 0.005 0.000 1.272 10 L HN 0.528 nan 8.230 nan 0.000 0.421 11 D N 0.000 120.402 120.400 0.003 0.000 0.000 11 D HA 0.000 4.641 4.640 0.001 0.000 0.000 11 D CA 0.000 54.001 54.000 0.002 0.000 0.000 11 D CB 0.000 40.801 40.800 0.002 0.000 0.000 11 D HN 0.000 nan 8.370 nan 0.000 0.000