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 2z5s_1_R DATA FIRST_RESID 18 DATA SEQUENCE TFSDLWKLLP 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 18 T HA 0.000 nan 4.350 nan 0.000 0.228 18 T C 0.000 174.781 174.700 0.135 0.000 1.109 18 T CA 0.000 62.160 62.100 0.100 0.000 1.349 18 T CB 0.000 68.922 68.868 0.090 0.000 0.612 19 F N 2.268 122.248 119.950 0.049 0.000 2.102 19 F HA -0.050 4.484 4.527 0.010 0.000 0.298 19 F C 2.548 178.421 175.800 0.122 0.000 1.105 19 F CA 2.627 60.673 58.000 0.076 0.000 1.239 19 F CB -0.605 38.418 39.000 0.038 0.000 0.991 19 F HN 0.704 nan 8.300 nan 0.000 0.474 20 S N -0.078 115.627 115.700 0.009 0.000 2.368 20 S HA -0.210 4.275 4.470 0.025 0.000 0.225 20 S C 1.621 176.191 174.600 -0.051 0.000 1.030 20 S CA 1.389 59.553 58.200 -0.061 0.000 0.999 20 S CB -0.807 62.433 63.200 0.066 0.000 0.844 20 S HN 0.414 nan 8.310 nan 0.000 0.459 21 D N 1.914 122.303 120.400 -0.018 0.000 2.097 21 D HA 0.006 4.660 4.640 0.025 0.000 0.195 21 D C 1.910 178.182 176.300 -0.047 0.000 0.989 21 D CA 0.865 54.855 54.000 -0.016 0.000 0.827 21 D CB -0.507 40.295 40.800 0.003 0.000 0.966 21 D HN 0.299 nan 8.370 nan 0.000 0.456 22 L N -0.171 121.014 121.223 -0.064 0.000 2.046 22 L HA -0.140 4.215 4.340 0.025 0.000 0.208 22 L C 2.435 179.224 176.870 -0.135 0.000 1.077 22 L CA 0.954 55.748 54.840 -0.078 0.000 0.747 22 L CB -0.282 41.758 42.059 -0.031 0.000 0.896 22 L HN 0.293 nan 8.230 nan 0.000 0.432 23 W N 2.290 123.324 121.300 -0.444 0.000 2.363 23 W HA -0.227 4.442 4.660 0.015 0.000 0.296 23 W C 2.191 178.571 176.519 -0.232 0.000 1.212 23 W CA 1.970 59.043 57.345 -0.454 0.000 1.260 23 W CB 0.022 29.001 29.460 -0.801 0.000 1.131 23 W HN 0.270 nan 8.180 nan 0.000 0.530 24 K N 0.235 120.576 120.400 -0.098 0.000 2.486 24 K HA -0.060 4.275 4.320 0.025 0.000 0.194 24 K C 1.822 178.330 176.600 -0.154 0.000 1.033 24 K CA 0.781 57.005 56.287 -0.105 0.000 1.004 24 K CB -0.722 31.782 32.500 0.006 0.000 0.798 24 K HN 0.213 nan 8.250 nan 0.000 0.495 25 L N 1.334 122.456 121.223 -0.170 0.000 2.376 25 L HA 0.045 4.400 4.340 0.025 0.000 0.219 25 L C 0.720 177.472 176.870 -0.196 0.000 1.133 25 L CA 0.232 54.983 54.840 -0.148 0.000 0.816 25 L CB -0.221 41.769 42.059 -0.115 0.000 0.933 25 L HN 0.205 nan 8.230 nan 0.000 0.449 26 L N 2.325 123.357 121.223 -0.318 0.000 2.433 26 L HA 0.144 4.499 4.340 0.025 0.000 0.275 26 L C -1.304 175.407 176.870 -0.264 0.000 1.128 26 L CA -1.333 53.294 54.840 -0.355 0.000 0.875 26 L CB -0.266 41.418 42.059 -0.626 0.000 1.171 26 L HN 0.064 nan 8.230 nan 0.000 0.463 27 P HA 0.000 nan 4.420 nan 0.000 0.216 27 P CA 0.000 63.025 63.100 -0.125 0.000 0.800 27 P CB 0.000 31.645 31.700 -0.092 0.000 0.726