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_C 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 0.000 177.631 177.584 0.078 0.000 1.274 1 A CA 0.000 52.068 52.037 0.052 0.000 0.836 1 A CB 0.000 19.031 19.000 0.052 0.000 0.831 2 L N 0.910 122.185 121.223 0.087 0.000 2.473 2 L HA 0.182 4.524 4.340 0.004 0.000 0.268 2 L C 0.281 177.279 176.870 0.212 0.000 1.215 2 L CA -0.109 54.808 54.840 0.128 0.000 0.823 2 L CB 0.420 42.533 42.059 0.090 0.000 1.099 2 L HN 0.831 nan 8.230 nan 0.000 0.483 3 W N 1.651 122.970 121.300 0.032 0.000 2.304 3 W HA 0.295 4.956 4.660 0.001 0.000 0.313 3 W C 1.036 177.592 176.519 0.061 0.000 1.323 3 W CA -1.160 56.217 57.345 0.054 0.000 1.223 3 W CB 0.879 30.380 29.460 0.068 0.000 1.237 3 W HN 0.564 nan 8.180 nan 0.000 0.535 4 G N 5.218 114.102 108.800 0.140 0.000 2.534 4 G HA2 -0.175 3.787 3.960 0.004 0.000 0.217 4 G HA3 -0.175 3.787 3.960 0.004 0.000 0.217 4 G C -0.141 174.607 174.900 -0.254 0.000 1.128 4 G CA -0.081 44.992 45.100 -0.044 0.000 0.784 4 G HN 0.403 nan 8.290 nan 0.000 0.542 5 F N 1.328 120.751 119.950 -0.878 0.000 2.420 5 F HA 0.592 5.121 4.527 0.004 0.000 0.342 5 F C -0.633 174.465 175.800 -1.171 0.000 1.113 5 F CA -1.237 56.213 58.000 -0.916 0.000 1.059 5 F CB 1.967 40.471 39.000 -0.826 0.000 1.128 5 F HN -0.199 nan 8.300 nan 0.000 0.475 6 V N 8.181 127.306 119.914 -1.316 0.000 2.326 6 V HA 0.335 4.458 4.120 0.004 0.000 0.281 6 V C -1.888 173.628 176.094 -0.963 0.000 1.015 6 V CA -1.400 60.350 62.300 -0.916 0.000 0.823 6 V CB 0.810 32.329 31.823 -0.507 0.000 1.009 6 V HN 0.694 nan 8.190 nan 0.000 0.436 7 P HA 0.365 nan 4.420 nan 0.000 0.274 7 P C -0.911 176.283 177.300 -0.177 0.000 1.246 7 P CA -0.149 62.788 63.100 -0.271 0.000 0.795 7 P CB 1.609 33.366 31.700 0.095 0.000 1.006 8 V N 1.985 121.843 119.914 -0.093 0.000 2.540 8 V HA 0.260 4.383 4.120 0.004 0.000 0.302 8 V C 0.934 177.019 176.094 -0.013 0.000 1.035 8 V CA -0.876 61.385 62.300 -0.065 0.000 0.873 8 V CB 1.449 33.229 31.823 -0.072 0.000 0.992 8 V HN 0.444 nan 8.190 nan 0.000 0.428 9 L N 0.000 121.218 121.223 -0.009 0.000 2.949 9 L HA 0.000 4.343 4.340 0.004 0.000 0.249 9 L CA 0.000 54.844 54.840 0.007 0.000 0.813 9 L CB 0.000 42.062 42.059 0.006 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502