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_D 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 0.000 174.596 174.600 -0.006 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 D N 1.274 121.663 120.400 -0.019 0.000 2.481 2 D HA 0.549 5.190 4.640 0.001 0.000 0.244 2 D C -1.012 175.248 176.300 -0.067 0.000 1.057 2 D CA -0.220 53.765 54.000 -0.025 0.000 0.848 2 D CB 2.348 43.135 40.800 -0.022 0.000 1.388 2 D HN 0.124 nan 8.370 nan 0.000 0.475 3 V N 1.357 121.215 119.914 -0.092 0.000 2.407 3 V HA 0.574 4.694 4.120 0.001 0.000 0.291 3 V C -0.009 175.849 176.094 -0.393 0.000 1.018 3 V CA -0.725 61.419 62.300 -0.260 0.000 0.842 3 V CB 1.413 33.074 31.823 -0.270 0.000 0.996 3 V HN 0.684 nan 8.190 nan 0.000 0.426 4 A N 5.083 127.656 122.820 -0.413 0.000 2.306 4 A HA 0.919 5.240 4.320 0.001 0.000 0.314 4 A C -1.036 176.223 177.584 -0.542 0.000 1.164 4 A CA -0.270 51.584 52.037 -0.305 0.000 0.822 4 A CB 0.527 19.447 19.000 -0.134 0.000 1.130 4 A HN 0.637 nan 8.150 nan 0.000 0.496 5 F N 1.427 121.377 119.950 -0.000 0.000 2.449 5 F HA 0.659 5.186 4.527 -0.000 0.000 0.342 5 F C 0.686 176.486 175.800 -0.000 0.000 1.127 5 F CA -0.320 57.680 58.000 -0.000 0.000 0.975 5 F CB 2.019 41.019 39.000 -0.000 0.000 1.146 5 F HN 0.804 nan 8.300 nan 0.000 0.444 6 R N 1.433 122.009 120.500 0.128 0.000 2.817 6 R HA 1.014 5.355 4.340 0.001 0.000 0.268 6 R C -0.786 175.553 176.300 0.065 0.000 1.027 6 R CA -1.201 54.946 56.100 0.079 0.000 0.928 6 R CB 2.174 32.495 30.300 0.035 0.000 1.228 6 R HN 0.817 nan 8.270 nan 0.000 0.469 7 G N 0.073 108.900 108.800 0.046 0.000 2.325 7 G HA2 0.258 4.218 3.960 0.001 0.000 0.295 7 G HA3 0.258 4.218 3.960 0.001 0.000 0.295 7 G C -1.967 172.948 174.900 0.026 0.000 1.274 7 G CA -0.786 44.335 45.100 0.035 0.000 0.857 7 G HN 0.643 nan 8.290 nan 0.000 0.499 8 N N -0.447 118.265 118.700 0.020 0.000 2.480 8 N HA 0.548 5.288 4.740 0.001 0.000 0.289 8 N C -0.736 174.782 175.510 0.013 0.000 1.073 8 N CA -0.558 52.501 53.050 0.015 0.000 0.885 8 N CB 1.447 39.941 38.487 0.012 0.000 1.421 8 N HN 0.507 nan 8.380 nan 0.000 0.503 9 L N 3.286 124.516 121.223 0.012 0.000 2.349 9 L HA 0.454 4.794 4.340 0.001 0.000 0.275 9 L C -0.273 176.601 176.870 0.007 0.000 1.115 9 L CA -0.508 54.338 54.840 0.009 0.000 0.820 9 L CB 0.666 42.730 42.059 0.008 0.000 1.135 9 L HN 0.379 nan 8.230 nan 0.000 0.445 10 L N 2.675 123.902 121.223 0.006 0.000 2.346 10 L HA 0.435 4.775 4.340 0.001 0.000 0.274 10 L C -0.111 176.762 176.870 0.004 0.000 1.007 10 L CA -0.887 53.956 54.840 0.005 0.000 0.818 10 L CB 1.975 44.037 42.059 0.005 0.000 1.284 10 L HN 0.556 nan 8.230 nan 0.000 0.424 11 D N 0.000 120.402 120.400 0.003 0.000 0.000 11 D HA 0.000 4.640 4.640 0.001 0.000 0.000 11 D CA 0.000 54.002 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