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 2v1s_1_N DATA FIRST_RESID 14 DATA SEQUENCE RLSRLLSYA 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 14 R HA 0.000 nan 4.340 nan 0.000 0.208 14 R C 0.000 176.309 176.300 0.014 0.000 0.893 14 R CA 0.000 56.107 56.100 0.012 0.000 0.921 14 R CB 0.000 30.306 30.300 0.010 0.000 0.687 15 L N 0.962 122.192 121.223 0.012 0.000 2.313 15 L HA 0.111 4.452 4.340 0.000 0.000 0.214 15 L C 1.908 178.788 176.870 0.017 0.000 1.119 15 L CA 2.099 56.947 54.840 0.013 0.000 0.809 15 L CB -0.405 41.660 42.059 0.009 0.000 0.933 15 L HN 0.749 nan 8.230 nan 0.000 0.449 16 S N 0.140 115.851 115.700 0.017 0.000 2.368 16 S HA -0.189 4.281 4.470 0.000 0.000 0.224 16 S C 2.145 176.763 174.600 0.031 0.000 1.029 16 S CA 1.354 59.566 58.200 0.020 0.000 0.988 16 S CB -0.197 63.013 63.200 0.016 0.000 0.838 16 S HN 0.700 nan 8.310 nan 0.000 0.462 17 R N 0.755 121.275 120.500 0.034 0.000 2.193 17 R HA 0.100 4.440 4.340 0.000 0.000 0.213 17 R C 2.084 178.430 176.300 0.076 0.000 1.055 17 R CA 0.918 57.048 56.100 0.049 0.000 0.995 17 R CB -0.580 29.742 30.300 0.037 0.000 0.893 17 R HN 0.380 nan 8.270 nan 0.000 0.459 18 L N 1.687 122.943 121.223 0.056 0.000 2.023 18 L HA -0.043 4.297 4.340 0.000 0.000 0.205 18 L C 2.587 179.483 176.870 0.042 0.000 1.073 18 L CA 1.241 56.113 54.840 0.054 0.000 0.745 18 L CB -0.638 41.438 42.059 0.028 0.000 0.900 18 L HN 0.269 nan 8.230 nan 0.000 0.435 19 L N -3.562 117.679 121.223 0.029 0.000 2.558 19 L HA 0.146 4.486 4.340 0.000 0.000 0.225 19 L C 2.255 179.145 176.870 0.033 0.000 1.128 19 L CA 0.369 55.218 54.840 0.015 0.000 0.868 19 L CB -0.101 41.961 42.059 0.006 0.000 1.006 19 L HN 0.024 nan 8.230 nan 0.000 0.454 20 S N -0.101 115.634 115.700 0.059 0.000 2.368 20 S HA -0.182 4.288 4.470 0.000 0.000 0.224 20 S C 1.065 175.748 174.600 0.137 0.000 1.029 20 S CA 1.030 59.276 58.200 0.077 0.000 0.988 20 S CB -0.383 62.859 63.200 0.069 0.000 0.838 20 S HN 0.687 nan 8.310 nan 0.000 0.462 21 Y N 2.068 122.368 120.300 -0.000 0.000 2.826 21 Y HA 0.531 5.081 4.550 -0.000 0.000 0.371 21 Y C -0.018 175.882 175.900 -0.000 0.000 1.252 21 Y CA -0.662 57.438 58.100 -0.000 0.000 1.813 21 Y CB -0.696 37.764 38.460 -0.000 0.000 1.913 21 Y HN 0.235 nan 8.280 nan 0.000 0.447 22 A N 0.000 122.785 122.820 -0.059 0.000 2.254 22 A HA 0.000 4.320 4.320 0.000 0.000 0.244 22 A CA 0.000 51.955 52.037 -0.137 0.000 0.836 22 A CB 0.000 18.929 19.000 -0.118 0.000 0.831 22 A HN 0.000 nan 8.150 nan 0.000 0.486