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 2uz6_1_R DATA FIRST_RESID 1 DATA SEQUENCE GccSRPPcIL NNPDLc 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 c N -0.311 118.289 118.600 -0.000 0.000 2.393 2 c HA -0.106 4.464 4.570 -0.000 0.000 0.276 2 c C 2.734 176.824 174.090 -0.000 0.000 1.215 2 c CA 1.859 58.188 56.329 -0.000 0.000 1.743 2 c CB -1.219 41.291 42.510 -0.000 0.000 2.044 2 c HN 0.710 8.940 8.230 -0.000 0.000 0.464 3 c N 2.010 120.610 118.600 -0.000 0.000 2.477 3 c HA 0.162 4.732 4.570 -0.000 0.000 0.321 3 c C 2.080 176.170 174.090 -0.000 0.000 1.369 3 c CA 0.896 57.225 56.329 -0.000 0.000 1.607 3 c CB -2.483 40.027 42.510 -0.000 0.000 1.632 3 c HN 0.870 9.100 8.230 -0.000 0.000 0.597 4 S N -1.537 114.163 115.700 -0.000 0.000 2.666 4 S HA 0.256 4.726 4.470 -0.000 0.000 0.239 4 S C 0.158 174.758 174.600 -0.000 0.000 1.031 4 S CA -0.268 57.932 58.200 -0.000 0.000 1.015 4 S CB 0.244 63.444 63.200 -0.000 0.000 0.981 4 S HN 0.458 8.768 8.310 -0.000 0.000 0.547 5 R N 2.188 122.688 120.500 -0.000 0.000 2.337 5 R HA 0.406 4.746 4.340 -0.000 0.000 0.319 5 R C -2.335 173.965 176.300 -0.000 0.000 0.954 5 R CA -2.276 53.824 56.100 -0.000 0.000 0.840 5 R CB 1.184 31.484 30.300 -0.000 0.000 1.164 5 R HN 0.102 8.372 8.270 -0.000 0.000 0.472 6 P HA -0.132 4.288 4.420 -0.000 0.000 0.217 6 P C -1.263 176.037 177.300 -0.000 0.000 1.151 6 P CA 1.474 64.574 63.100 -0.000 0.000 0.849 6 P CB -0.415 31.285 31.700 -0.000 0.000 0.787 7 P HA -0.009 4.411 4.420 -0.000 0.000 0.222 7 P C 1.833 179.133 177.300 -0.000 0.000 1.153 7 P CA 0.746 63.846 63.100 -0.000 0.000 0.798 7 P CB -0.476 31.224 31.700 -0.000 0.000 0.796 8 c N -0.618 117.982 118.600 -0.000 0.000 2.467 8 c HA 0.067 4.637 4.570 -0.000 0.000 0.279 8 c C 2.708 176.798 174.090 -0.000 0.000 1.347 8 c CA 0.070 56.399 56.329 -0.000 0.000 1.748 8 c CB -1.689 40.821 42.510 -0.000 0.000 1.977 8 c HN 0.057 8.287 8.230 -0.000 0.000 0.501 9 I N 0.369 120.939 120.570 -0.000 0.000 2.252 9 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 9 I C 2.341 178.458 176.117 -0.000 0.000 1.102 9 I CA 1.092 62.392 61.300 -0.000 0.000 1.385 9 I CB -0.538 37.462 38.000 -0.000 0.000 1.064 9 I HN 0.268 8.478 8.210 -0.000 0.000 0.414 10 L N 1.024 122.247 121.223 -0.000 0.000 2.191 10 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 10 L C 1.913 178.783 176.870 -0.000 0.000 1.103 10 L CA 1.836 56.676 54.840 -0.000 0.000 0.769 10 L CB -0.590 41.469 42.059 -0.000 0.000 0.908 10 L HN 0.223 8.453 8.230 -0.000 0.000 0.438 11 N N -0.367 118.333 118.700 -0.000 0.000 2.392 11 N HA 0.056 4.796 4.740 -0.000 0.000 0.177 11 N C -0.095 175.415 175.510 -0.000 0.000 1.066 11 N CA 0.455 53.505 53.050 -0.000 0.000 0.895 11 N CB 0.073 38.560 38.487 -0.000 0.000 0.988 11 N HN 0.422 8.802 8.380 -0.000 0.000 0.457 12 N N 0.686 119.386 118.700 -0.000 0.000 2.672 12 N HA 0.160 4.900 4.740 -0.000 0.000 0.295 12 N C -2.098 173.412 175.510 -0.000 0.000 1.924 12 N CA -0.838 52.212 53.050 -0.000 0.000 0.851 12 N CB 2.051 40.538 38.487 -0.000 0.000 1.281 12 N HN 0.098 8.478 8.380 -0.000 0.000 0.494 13 P HA -0.128 4.292 4.420 -0.000 0.000 0.214 13 P C 0.831 178.131 177.300 -0.000 0.000 1.163 13 P CA 1.256 64.356 63.100 -0.000 0.000 0.883 13 P CB 0.570 32.270 31.700 -0.000 0.000 0.788 14 D N 0.336 120.736 120.400 -0.000 0.000 2.088 14 D HA -0.090 4.550 4.640 -0.000 0.000 0.191 14 D C 1.917 178.217 176.300 -0.000 0.000 0.992 14 D CA 1.023 55.023 54.000 -0.000 0.000 0.831 14 D CB -0.855 39.945 40.800 -0.000 0.000 0.973 14 D HN 0.157 8.527 8.370 -0.000 0.000 0.447 15 L N 0.457 121.680 121.223 -0.000 0.000 2.749 15 L HA -0.030 4.310 4.340 -0.000 0.000 0.245 15 L C 0.982 177.852 176.870 -0.000 0.000 1.156 15 L CA -0.327 54.513 54.840 -0.000 0.000 0.890 15 L CB -0.283 41.776 42.059 -0.000 0.000 1.036 15 L HN 0.048 8.278 8.230 -0.000 0.000 0.441 16 c N 0.000 118.600 118.600 -0.000 0.000 2.653 16 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 16 c CA 0.000 56.329 56.329 -0.000 0.000 1.963 16 c CB 0.000 42.510 42.510 -0.000 0.000 2.134 16 c HN 0.000 8.230 8.230 -0.000 0.000 0.568