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 3h1z_1_P DATA FIRST_RESID 1 DATA SEQUENCE YFPTDERSWV YSPLH 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.967 175.900 0.112 0.000 1.272 1 Y CA 0.000 58.107 58.100 0.012 0.000 1.940 1 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 2 F N 4.311 123.801 119.950 -0.768 0.000 2.613 2 F HA 0.950 5.476 4.527 -0.001 0.000 0.310 2 F C -3.086 172.119 175.800 -0.993 0.000 1.085 2 F CA -2.651 54.924 58.000 -0.707 0.000 0.945 2 F CB 1.306 40.119 39.000 -0.311 0.000 1.298 2 F HN 0.237 nan 8.300 nan 0.000 0.455 3 P HA 0.192 nan 4.420 nan 0.000 0.271 3 P C -0.626 176.551 177.300 -0.205 0.000 1.226 3 P CA -0.007 62.901 63.100 -0.319 0.000 0.765 3 P CB 0.994 32.672 31.700 -0.037 0.000 0.835 4 T N -0.280 114.112 114.554 -0.270 0.000 2.859 4 T HA 0.426 4.775 4.350 -0.002 0.000 0.281 4 T C -0.426 174.211 174.700 -0.106 0.000 1.005 4 T CA -0.867 61.071 62.100 -0.270 0.000 1.025 4 T CB 1.485 70.108 68.868 -0.410 0.000 0.977 4 T HN 0.180 nan 8.240 nan 0.000 0.458 5 D N 1.622 121.947 120.400 -0.125 0.000 2.198 5 D HA 0.226 4.864 4.640 -0.002 0.000 0.247 5 D C 0.983 177.302 176.300 0.031 0.000 1.010 5 D CA -0.476 53.516 54.000 -0.014 0.000 0.880 5 D CB 2.297 43.093 40.800 -0.007 0.000 1.209 5 D HN 0.779 nan 8.370 nan 0.000 0.451 6 E N 1.794 122.109 120.200 0.191 0.000 2.118 6 E HA -0.212 4.137 4.350 -0.002 0.000 0.195 6 E C 1.722 178.534 176.600 0.355 0.000 0.992 6 E CA 1.373 58.008 56.400 0.392 0.000 0.804 6 E CB 0.102 29.963 29.700 0.269 0.000 0.741 6 E HN 0.399 nan 8.360 nan 0.000 0.458 7 R N 0.077 120.685 120.500 0.181 0.000 2.235 7 R HA 0.088 4.427 4.340 -0.002 0.000 0.213 7 R C 1.381 177.744 176.300 0.105 0.000 1.059 7 R CA 1.322 57.510 56.100 0.148 0.000 0.997 7 R CB -0.498 29.855 30.300 0.088 0.000 0.884 7 R HN 0.048 nan 8.270 nan 0.000 0.462 8 S N 0.184 115.891 115.700 0.011 0.000 2.562 8 S HA 0.067 4.535 4.470 -0.002 0.000 0.221 8 S C -0.250 174.280 174.600 -0.116 0.000 0.975 8 S CA -0.181 57.971 58.200 -0.080 0.000 0.918 8 S CB -0.112 62.991 63.200 -0.162 0.000 0.772 8 S HN 0.330 nan 8.310 nan 0.000 0.531 9 W N 1.795 123.092 121.300 -0.004 0.000 2.210 9 W HA 0.295 4.954 4.660 -0.002 0.000 0.330 9 W C -0.343 176.113 176.519 -0.104 0.000 1.334 9 W CA -0.433 56.827 57.345 -0.142 0.000 1.227 9 W CB 0.474 29.724 29.460 -0.349 0.000 1.178 9 W HN -0.191 nan 8.180 nan 0.000 0.560 10 V N 5.563 125.563 119.914 0.143 0.000 2.293 10 V HA 0.161 4.280 4.120 -0.002 0.000 0.275 10 V C -0.532 175.598 176.094 0.061 0.000 1.021 10 V CA -1.115 61.255 62.300 0.118 0.000 0.815 10 V CB -0.590 31.280 31.823 0.080 0.000 1.025 10 V HN 0.307 nan 8.190 nan 0.000 0.448 11 Y N 1.827 122.201 120.300 0.124 0.000 2.309 11 Y HA 0.322 4.870 4.550 -0.002 0.000 0.327 11 Y C 1.266 177.188 175.900 0.037 0.000 1.172 11 Y CA 0.199 58.337 58.100 0.062 0.000 1.280 11 Y CB 1.246 39.723 38.460 0.030 0.000 1.234 11 Y HN 0.543 nan 8.280 nan 0.000 0.512 12 S N 5.333 121.124 115.700 0.152 0.000 2.545 12 S HA 0.261 4.730 4.470 -0.002 0.000 0.275 12 S C -2.162 172.482 174.600 0.073 0.000 1.299 12 S CA -1.222 57.024 58.200 0.076 0.000 1.048 12 S CB 0.234 63.444 63.200 0.016 0.000 0.938 12 S HN 0.422 nan 8.310 nan 0.000 0.496 13 P HA 0.270 nan 4.420 nan 0.000 0.272 13 P C -1.161 176.128 177.300 -0.018 0.000 1.223 13 P CA -0.357 62.779 63.100 0.060 0.000 0.784 13 P CB 0.486 32.270 31.700 0.141 0.000 0.923 14 L N 2.516 123.766 121.223 0.045 0.000 2.296 14 L HA 0.407 4.746 4.340 -0.002 0.000 0.286 14 L C 0.851 177.825 176.870 0.173 0.000 1.023 14 L CA -0.670 54.180 54.840 0.017 0.000 0.812 14 L CB 0.784 42.856 42.059 0.022 0.000 1.223 14 L HN 0.516 nan 8.230 nan 0.000 0.421 15 H N 0.000 119.075 119.070 0.009 0.000 0.000 15 H HA 0.000 4.554 4.556 -0.003 0.000 0.000 15 H CA 0.000 56.052 56.048 0.006 0.000 0.000 15 H CB 0.000 29.767 29.762 0.008 0.000 0.000 15 H HN 0.000 nan 8.280 nan 0.000 0.000