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_G 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 0.000 174.940 174.900 0.067 0.000 0.946 1 G CA 0.000 45.134 45.100 0.056 0.000 0.502 2 c N -0.359 118.305 118.600 0.106 0.000 2.375 2 c HA -0.168 4.402 4.570 -0.000 0.000 0.274 2 c C 2.891 177.036 174.090 0.093 0.000 1.190 2 c CA 2.321 58.716 56.329 0.111 0.000 1.775 2 c CB -1.407 41.214 42.510 0.185 0.000 2.067 2 c HN 0.635 nan 8.230 nan 0.000 0.463 3 c N 1.329 119.983 118.600 0.090 0.000 2.481 3 c HA 0.052 4.622 4.570 -0.000 0.000 0.275 3 c C 2.729 176.832 174.090 0.022 0.000 1.419 3 c CA 1.161 57.517 56.329 0.046 0.000 1.773 3 c CB -1.545 40.957 42.510 -0.012 0.000 1.862 3 c HN 0.883 nan 8.230 nan 0.000 0.530 4 S N -0.392 115.321 115.700 0.023 0.000 2.593 4 S HA 0.184 4.654 4.470 -0.000 0.000 0.217 4 S C 0.039 174.649 174.600 0.016 0.000 0.966 4 S CA 0.036 58.244 58.200 0.014 0.000 0.914 4 S CB -0.290 62.917 63.200 0.011 0.000 0.776 4 S HN 0.457 nan 8.310 nan 0.000 0.523 5 L N 1.950 123.187 121.223 0.023 0.000 2.295 5 L HA 0.548 4.888 4.340 -0.000 0.000 0.281 5 L C -2.230 174.653 176.870 0.021 0.000 1.018 5 L CA -2.143 52.709 54.840 0.020 0.000 0.841 5 L CB 1.589 43.661 42.059 0.022 0.000 1.218 5 L HN -0.152 nan 8.230 nan 0.000 0.424 6 P HA -0.120 nan 4.420 nan 0.000 0.215 6 P C -1.506 175.805 177.300 0.017 0.000 1.163 6 P CA 1.711 64.820 63.100 0.015 0.000 0.894 6 P CB -0.826 30.880 31.700 0.010 0.000 0.791 7 P HA -0.180 nan 4.420 nan 0.000 0.217 7 P C 1.791 179.104 177.300 0.021 0.000 1.148 7 P CA 1.271 64.380 63.100 0.015 0.000 0.828 7 P CB -0.676 31.031 31.700 0.012 0.000 0.783 8 c N -0.578 118.038 118.600 0.027 0.000 2.500 8 c HA 0.236 4.806 4.570 -0.000 0.000 0.279 8 c C 2.974 177.097 174.090 0.055 0.000 1.288 8 c CA 1.075 57.426 56.329 0.037 0.000 1.710 8 c CB -1.545 40.990 42.510 0.042 0.000 2.052 8 c HN 0.233 nan 8.230 nan 0.000 0.488 9 A N 0.489 123.341 122.820 0.053 0.000 1.892 9 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 9 A C 2.233 179.843 177.584 0.045 0.000 1.188 9 A CA 1.904 53.973 52.037 0.054 0.000 0.631 9 A CB -0.887 18.133 19.000 0.032 0.000 0.822 9 A HN 0.656 nan 8.150 nan 0.000 0.447 10 L N -0.414 120.827 121.223 0.031 0.000 2.083 10 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 10 L C 2.111 178.997 176.870 0.026 0.000 1.083 10 L CA 1.402 56.256 54.840 0.024 0.000 0.752 10 L CB -0.574 41.495 42.059 0.017 0.000 0.899 10 L HN 0.525 nan 8.230 nan 0.000 0.433 11 N N 0.073 118.790 118.700 0.028 0.000 2.446 11 N HA -0.047 4.693 4.740 -0.000 0.000 0.179 11 N C 0.198 175.727 175.510 0.031 0.000 1.054 11 N CA 0.535 53.599 53.050 0.023 0.000 0.905 11 N CB 0.257 38.753 38.487 0.015 0.000 0.973 11 N HN 0.415 nan 8.380 nan 0.000 0.448 12 N N 0.797 119.530 118.700 0.055 0.000 2.813 12 N HA 0.183 4.923 4.740 -0.000 0.000 0.282 12 N C -2.168 173.407 175.510 0.108 0.000 1.748 12 N CA -1.011 52.091 53.050 0.086 0.000 0.860 12 N CB 1.753 40.308 38.487 0.113 0.000 1.204 12 N HN 0.070 nan 8.380 nan 0.000 0.490 13 P HA -0.083 nan 4.420 nan 0.000 0.216 13 P C 1.357 178.689 177.300 0.054 0.000 1.153 13 P CA 1.204 64.334 63.100 0.050 0.000 0.848 13 P CB 0.555 32.275 31.700 0.033 0.000 0.787 14 K N -1.722 118.719 120.400 0.068 0.000 2.057 14 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 14 K C 2.255 178.911 176.600 0.093 0.000 1.050 14 K CA 1.196 57.522 56.287 0.065 0.000 0.935 14 K CB -0.643 31.894 32.500 0.061 0.000 0.715 14 K HN 0.116 nan 8.250 nan 0.000 0.439 15 Y N 0.913 121.213 120.300 -0.000 0.000 2.293 15 Y HA -0.143 4.407 4.550 -0.000 0.000 0.291 15 Y C 0.928 176.828 175.900 -0.000 0.000 1.137 15 Y CA 0.346 58.446 58.100 -0.000 0.000 1.202 15 Y CB 0.135 38.595 38.460 -0.000 0.000 0.990 15 Y HN -0.004 nan 8.280 nan 0.000 0.537 16 c N 0.000 118.587 118.600 -0.021 0.000 2.653 16 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 16 c CA 0.000 56.273 56.329 -0.094 0.000 1.963 16 c CB 0.000 42.517 42.510 0.012 0.000 2.134 16 c HN 0.000 nan 8.230 nan 0.000 0.568