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 1b0g_1_F DATA FIRST_RESID 1 DATA SEQUENCE ALWGFFPVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.645 177.584 0.102 0.000 1.274 1 A CA 0.000 52.080 52.037 0.072 0.000 0.836 1 A CB 0.000 19.042 19.000 0.069 0.000 0.831 2 L N 0.978 122.278 121.223 0.128 0.000 2.464 2 L HA 0.222 4.562 4.340 -0.000 0.000 0.264 2 L C 0.377 177.408 176.870 0.268 0.000 1.199 2 L CA -0.284 54.669 54.840 0.190 0.000 0.818 2 L CB 0.439 42.613 42.059 0.192 0.000 1.102 2 L HN 0.844 nan 8.230 nan 0.000 0.473 3 W N 1.247 122.596 121.300 0.081 0.000 2.190 3 W HA 0.241 4.901 4.660 -0.000 0.000 0.330 3 W C 1.006 177.532 176.519 0.012 0.000 1.299 3 W CA -0.850 56.522 57.345 0.046 0.000 1.215 3 W CB 0.842 30.332 29.460 0.050 0.000 1.147 3 W HN 0.517 nan 8.180 nan 0.000 0.563 4 G N 4.641 113.361 108.800 -0.134 0.000 2.939 4 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.210 4 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.210 4 G C -0.530 173.642 174.900 -1.213 0.000 1.160 4 G CA -0.217 44.608 45.100 -0.458 0.000 0.770 4 G HN 0.322 nan 8.290 nan 0.000 0.543 5 F N 1.172 120.070 119.950 -1.754 0.000 2.422 5 F HA 0.699 5.227 4.527 0.000 0.000 0.333 5 F C -1.455 173.223 175.800 -1.870 0.000 1.095 5 F CA -2.721 54.258 58.000 -1.703 0.000 1.038 5 F CB 1.306 39.545 39.000 -1.269 0.000 1.156 5 F HN -0.106 nan 8.300 nan 0.000 0.483 6 F N 6.051 125.175 119.950 -1.378 0.000 2.443 6 F HA 0.417 4.944 4.527 0.000 0.000 0.369 6 F C -2.180 173.041 175.800 -0.965 0.000 1.090 6 F CA -2.398 55.038 58.000 -0.940 0.000 1.129 6 F CB -0.125 38.571 39.000 -0.507 0.000 1.367 6 F HN 0.274 nan 8.300 nan 0.000 0.465 7 P HA 0.455 nan 4.420 nan 0.000 0.277 7 P C -0.816 176.425 177.300 -0.098 0.000 1.240 7 P CA -0.363 62.557 63.100 -0.301 0.000 0.798 7 P CB 2.159 33.875 31.700 0.026 0.000 0.979 8 V N -0.273 119.614 119.914 -0.045 0.000 2.680 8 V HA 0.462 4.582 4.120 -0.000 0.000 0.309 8 V C 0.321 176.427 176.094 0.020 0.000 1.052 8 V CA -1.098 61.194 62.300 -0.013 0.000 0.908 8 V CB 1.257 33.067 31.823 -0.023 0.000 1.001 8 V HN 0.366 nan 8.190 nan 0.000 0.431 9 L N 0.000 121.237 121.223 0.023 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.858 54.840 0.030 0.000 0.813 9 L CB 0.000 42.075 42.059 0.026 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502