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 1t5x_1_C DATA FIRST_RESID 0 DATA SEQUENCE AAYSDQATPL LLS 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.505 177.584 -0.131 0.000 1.274 0 A CA 0.000 51.976 52.037 -0.102 0.000 0.836 0 A CB 0.000 18.916 19.000 -0.139 0.000 0.831 1 A N 1.266 124.022 122.820 -0.105 0.000 2.301 1 A HA 0.727 5.047 4.320 0.000 0.000 0.312 1 A C -0.752 176.772 177.584 -0.100 0.000 1.182 1 A CA -0.313 51.685 52.037 -0.065 0.000 0.826 1 A CB 0.205 19.202 19.000 -0.005 0.000 1.134 1 A HN 0.920 nan 8.150 nan 0.000 0.501 2 Y N 1.363 121.663 120.300 -0.000 0.000 2.346 2 Y HA 0.309 4.859 4.550 -0.000 0.000 0.330 2 Y C 1.089 176.989 175.900 -0.000 0.000 1.178 2 Y CA 0.951 59.051 58.100 -0.000 0.000 1.331 2 Y CB 1.250 39.710 38.460 -0.000 0.000 1.253 2 Y HN 0.633 nan 8.280 nan 0.000 0.529 3 S N 2.940 118.741 115.700 0.168 0.000 2.608 3 S HA 0.300 4.770 4.470 0.000 0.000 0.291 3 S C -0.904 173.754 174.600 0.096 0.000 1.146 3 S CA -1.011 57.247 58.200 0.096 0.000 1.043 3 S CB 0.795 64.028 63.200 0.056 0.000 1.037 3 S HN 0.661 nan 8.310 nan 0.000 0.520 4 D N 1.034 121.469 120.400 0.059 0.000 2.419 4 D HA 0.256 4.896 4.640 0.000 0.000 0.234 4 D C -0.955 175.361 176.300 0.027 0.000 1.014 4 D CA -0.736 53.287 54.000 0.039 0.000 0.919 4 D CB 0.854 41.669 40.800 0.025 0.000 1.366 4 D HN 0.162 nan 8.370 nan 0.000 0.490 5 Q N -0.099 119.712 119.800 0.019 0.000 2.243 5 Q HA 0.554 4.894 4.340 0.000 0.000 0.252 5 Q C -0.508 175.498 176.000 0.009 0.000 0.909 5 Q CA -0.582 55.229 55.803 0.014 0.000 0.922 5 Q CB 1.793 30.538 28.738 0.011 0.000 1.215 5 Q HN 0.628 nan 8.270 nan 0.000 0.427 6 A N 2.091 124.916 122.820 0.009 0.000 2.354 6 A HA 0.467 4.787 4.320 0.000 0.000 0.269 6 A C 0.204 177.791 177.584 0.004 0.000 1.109 6 A CA -0.404 51.637 52.037 0.006 0.000 0.800 6 A CB 0.235 19.239 19.000 0.006 0.000 1.045 6 A HN 0.717 nan 8.150 nan 0.000 0.489 7 T N 1.435 115.991 114.554 0.003 0.000 2.856 7 T HA 0.625 4.975 4.350 0.000 0.000 0.292 7 T C -1.943 172.758 174.700 0.002 0.000 0.980 7 T CA -1.079 61.022 62.100 0.002 0.000 1.091 7 T CB 0.688 69.557 68.868 0.000 0.000 0.936 7 T HN 0.578 nan 8.240 nan 0.000 0.503 8 P HA 0.393 nan 4.420 nan 0.000 0.293 8 P C -0.540 176.760 177.300 0.001 0.000 1.291 8 P CA -0.985 62.116 63.100 0.002 0.000 0.867 8 P CB 1.049 32.750 31.700 0.002 0.000 1.074 9 L N 2.201 123.425 121.223 0.001 0.000 2.452 9 L HA 0.148 4.488 4.340 0.000 0.000 0.267 9 L C 0.546 177.416 176.870 0.001 0.000 1.188 9 L CA -0.246 54.595 54.840 0.001 0.000 0.821 9 L CB 0.336 42.396 42.059 0.001 0.000 1.102 9 L HN 0.341 nan 8.230 nan 0.000 0.470 10 L N 2.360 123.583 121.223 0.000 0.000 2.479 10 L HA 0.281 4.621 4.340 0.000 0.000 0.249 10 L C 0.284 177.154 176.870 0.000 0.000 1.178 10 L CA -0.025 54.815 54.840 0.000 0.000 0.811 10 L CB 0.319 42.378 42.059 -0.000 0.000 1.187 10 L HN 0.405 nan 8.230 nan 0.000 0.480 11 L N 1.339 122.562 121.223 0.000 0.000 2.456 11 L HA 0.145 4.485 4.340 0.000 0.000 0.277 11 L C 0.585 177.455 176.870 0.000 0.000 1.124 11 L CA -0.213 54.627 54.840 0.000 0.000 0.880 11 L CB 0.458 42.517 42.059 0.000 0.000 1.192 11 L HN 0.924 nan 8.230 nan 0.000 0.463 12 S N 0.000 115.700 115.700 0.000 0.000 0.000 12 S HA 0.000 4.470 4.470 0.000 0.000 0.000 12 S CA 0.000 58.200 58.200 0.000 0.000 0.000 12 S CB 0.000 63.200 63.200 0.000 0.000 0.000 12 S HN 0.000 nan 8.310 nan 0.000 0.000