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 1i7u_1_F DATA FIRST_RESID 1 DATA SEQUENCE ALWGFVPVL 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 0.000 177.630 177.584 0.076 0.000 1.274 1 A CA 0.000 52.068 52.037 0.051 0.000 0.836 1 A CB 0.000 19.030 19.000 0.051 0.000 0.831 2 L N 0.919 122.194 121.223 0.086 0.000 2.473 2 L HA 0.237 4.577 4.340 -0.000 0.000 0.268 2 L C 0.298 177.294 176.870 0.210 0.000 1.215 2 L CA -0.200 54.716 54.840 0.127 0.000 0.823 2 L CB 0.449 42.562 42.059 0.089 0.000 1.099 2 L HN 0.837 nan 8.230 nan 0.000 0.483 3 W N 1.463 122.782 121.300 0.031 0.000 2.266 3 W HA 0.304 4.964 4.660 0.000 0.000 0.317 3 W C 1.032 177.586 176.519 0.059 0.000 1.310 3 W CA -1.197 56.180 57.345 0.053 0.000 1.207 3 W CB 0.884 30.385 29.460 0.067 0.000 1.199 3 W HN 0.560 nan 8.180 nan 0.000 0.544 4 G N 5.196 114.093 108.800 0.162 0.000 2.534 4 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 4 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 4 G C -0.196 174.567 174.900 -0.228 0.000 1.128 4 G CA -0.075 45.008 45.100 -0.028 0.000 0.784 4 G HN 0.411 nan 8.290 nan 0.000 0.542 5 F N 1.213 120.673 119.950 -0.817 0.000 2.421 5 F HA 0.605 5.132 4.527 -0.000 0.000 0.337 5 F C -0.694 174.442 175.800 -1.106 0.000 1.105 5 F CA -1.268 56.225 58.000 -0.845 0.000 1.049 5 F CB 2.058 40.607 39.000 -0.752 0.000 1.139 5 F HN -0.193 nan 8.300 nan 0.000 0.479 6 V N 7.851 126.926 119.914 -1.398 0.000 2.326 6 V HA 0.358 4.478 4.120 -0.000 0.000 0.281 6 V C -1.954 173.525 176.094 -1.024 0.000 1.015 6 V CA -1.400 60.318 62.300 -0.970 0.000 0.823 6 V CB 0.865 32.365 31.823 -0.539 0.000 1.009 6 V HN 0.693 nan 8.190 nan 0.000 0.436 7 P HA 0.404 nan 4.420 nan 0.000 0.274 7 P C -0.904 176.301 177.300 -0.158 0.000 1.246 7 P CA -0.201 62.760 63.100 -0.231 0.000 0.795 7 P CB 1.733 33.509 31.700 0.127 0.000 1.006 8 V N 2.042 121.912 119.914 -0.074 0.000 2.555 8 V HA 0.266 4.385 4.120 -0.000 0.000 0.302 8 V C 0.952 177.044 176.094 -0.005 0.000 1.038 8 V CA -0.874 61.395 62.300 -0.053 0.000 0.887 8 V CB 1.479 33.267 31.823 -0.059 0.000 0.991 8 V HN 0.441 nan 8.190 nan 0.000 0.434 9 L N 0.000 121.221 121.223 -0.004 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.847 54.840 0.011 0.000 0.813 9 L CB 0.000 42.064 42.059 0.008 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502