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 2br8_1_F DATA FIRST_RESID 1 DATA SEQUENCE GccSLPPcAL NNPKYc 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 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.935 174.900 0.059 0.000 0.946 1 G CA 0.000 45.131 45.100 0.051 0.000 0.502 2 c N -0.318 118.336 118.600 0.089 0.000 2.432 2 c HA -0.035 4.535 4.570 0.000 0.000 0.277 2 c C 2.895 177.039 174.090 0.090 0.000 1.249 2 c CA 2.136 58.519 56.329 0.090 0.000 1.725 2 c CB -1.357 41.227 42.510 0.123 0.000 2.028 2 c HN 0.641 nan 8.230 nan 0.000 0.477 3 c N 1.361 120.026 118.600 0.107 0.000 2.511 3 c HA 0.057 4.627 4.570 0.000 0.000 0.277 3 c C 2.662 176.773 174.090 0.034 0.000 1.451 3 c CA 1.046 57.414 56.329 0.066 0.000 1.735 3 c CB -1.774 40.754 42.510 0.031 0.000 1.704 3 c HN 0.755 nan 8.230 nan 0.000 0.571 4 S N 0.089 115.810 115.700 0.034 0.000 2.528 4 S HA 0.126 4.596 4.470 0.000 0.000 0.219 4 S C 0.293 174.905 174.600 0.020 0.000 0.985 4 S CA 0.202 58.415 58.200 0.021 0.000 0.914 4 S CB -0.050 63.161 63.200 0.019 0.000 0.776 4 S HN 0.504 nan 8.310 nan 0.000 0.526 5 L N 2.763 124.002 121.223 0.026 0.000 2.295 5 L HA 0.453 4.793 4.340 0.000 0.000 0.281 5 L C -2.299 174.585 176.870 0.023 0.000 1.018 5 L CA -2.372 52.481 54.840 0.021 0.000 0.841 5 L CB 1.234 43.306 42.059 0.021 0.000 1.218 5 L HN -0.179 nan 8.230 nan 0.000 0.424 6 P HA -0.106 nan 4.420 nan 0.000 0.216 6 P C -1.520 175.791 177.300 0.017 0.000 1.153 6 P CA 1.541 64.651 63.100 0.016 0.000 0.858 6 P CB -0.716 30.990 31.700 0.011 0.000 0.789 7 P HA -0.136 nan 4.420 nan 0.000 0.218 7 P C 1.750 179.061 177.300 0.018 0.000 1.149 7 P CA 1.138 64.247 63.100 0.014 0.000 0.817 7 P CB -0.575 31.131 31.700 0.010 0.000 0.785 8 c N 0.006 118.619 118.600 0.022 0.000 2.489 8 c HA 0.163 4.733 4.570 0.000 0.000 0.279 8 c C 3.035 177.153 174.090 0.047 0.000 1.266 8 c CA 1.328 57.675 56.329 0.030 0.000 1.707 8 c CB -1.538 40.991 42.510 0.032 0.000 2.059 8 c HN 0.249 nan 8.230 nan 0.000 0.481 9 A N 0.548 123.399 122.820 0.051 0.000 1.915 9 A HA -0.211 4.109 4.320 0.000 0.000 0.220 9 A C 2.249 179.859 177.584 0.043 0.000 1.198 9 A CA 2.228 54.297 52.037 0.054 0.000 0.647 9 A CB -1.012 18.009 19.000 0.036 0.000 0.825 9 A HN 0.696 nan 8.150 nan 0.000 0.456 10 L N -0.581 120.660 121.223 0.030 0.000 2.042 10 L HA -0.207 4.133 4.340 0.000 0.000 0.210 10 L C 2.248 179.133 176.870 0.025 0.000 1.076 10 L CA 1.663 56.517 54.840 0.023 0.000 0.749 10 L CB -0.580 41.489 42.059 0.017 0.000 0.893 10 L HN 0.548 nan 8.230 nan 0.000 0.432 11 N N -0.016 118.699 118.700 0.026 0.000 2.457 11 N HA -0.068 4.672 4.740 0.000 0.000 0.180 11 N C 0.201 175.730 175.510 0.031 0.000 1.050 11 N CA 0.517 53.580 53.050 0.022 0.000 0.906 11 N CB 0.210 38.706 38.487 0.014 0.000 0.968 11 N HN 0.402 nan 8.380 nan 0.000 0.445 12 N N 0.664 119.395 118.700 0.051 0.000 2.757 12 N HA 0.172 4.912 4.740 0.000 0.000 0.296 12 N C -2.119 173.450 175.510 0.099 0.000 1.874 12 N CA -1.009 52.090 53.050 0.082 0.000 0.885 12 N CB 1.667 40.221 38.487 0.111 0.000 1.242 12 N HN 0.073 nan 8.380 nan 0.000 0.488 13 P HA -0.156 nan 4.420 nan 0.000 0.213 13 P C 1.587 178.917 177.300 0.050 0.000 1.170 13 P CA 1.236 64.363 63.100 0.045 0.000 0.902 13 P CB 0.523 32.241 31.700 0.030 0.000 0.789 14 K N -1.597 118.840 120.400 0.060 0.000 2.059 14 K HA -0.234 4.086 4.320 0.000 0.000 0.212 14 K C 2.315 178.966 176.600 0.084 0.000 1.050 14 K CA 1.769 58.092 56.287 0.061 0.000 0.927 14 K CB -0.823 31.715 32.500 0.064 0.000 0.714 14 K HN 0.155 nan 8.250 nan 0.000 0.447 15 Y N 0.833 121.133 120.300 -0.000 0.000 2.242 15 Y HA -0.139 4.411 4.550 -0.000 0.000 0.291 15 Y C 1.220 177.120 175.900 -0.000 0.000 1.137 15 Y CA 0.458 58.558 58.100 -0.000 0.000 1.181 15 Y CB 0.096 38.556 38.460 -0.000 0.000 0.989 15 Y HN 0.028 nan 8.280 nan 0.000 0.527 16 c N 0.000 118.579 118.600 -0.034 0.000 2.653 16 c HA 0.000 4.570 4.570 0.000 0.000 0.325 16 c CA 0.000 56.267 56.329 -0.102 0.000 1.963 16 c CB 0.000 42.522 42.510 0.019 0.000 2.134 16 c HN 0.000 nan 8.230 nan 0.000 0.568