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 2vll_1_F DATA FIRST_RESID 1 DATA SEQUENCE GILGFVFTL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.892 174.900 -0.013 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 I N -0.351 120.204 120.570 -0.025 0.000 3.156 2 I HA 0.653 4.823 4.170 0.000 0.000 0.306 2 I C 0.316 176.397 176.117 -0.059 0.000 1.048 2 I CA -1.006 60.266 61.300 -0.047 0.000 1.207 2 I CB 0.658 38.621 38.000 -0.062 0.000 1.456 2 I HN 0.393 nan 8.210 nan 0.000 0.616 3 L N 2.203 123.357 121.223 -0.116 0.000 2.485 3 L HA 0.114 4.454 4.340 0.000 0.000 0.275 3 L C 1.467 178.246 176.870 -0.152 0.000 1.207 3 L CA 0.398 55.122 54.840 -0.194 0.000 0.855 3 L CB 0.774 42.581 42.059 -0.420 0.000 1.114 3 L HN 0.944 nan 8.230 nan 0.000 0.485 4 G N 2.836 111.613 108.800 -0.038 0.000 3.042 4 G HA2 0.138 4.098 3.960 0.000 0.000 0.212 4 G HA3 0.138 4.098 3.960 0.000 0.000 0.212 4 G C -0.099 174.907 174.900 0.176 0.000 1.166 4 G CA -0.046 45.102 45.100 0.080 0.000 0.767 4 G HN 0.490 nan 8.290 nan 0.000 0.546 5 F N -0.623 119.357 119.950 0.050 0.000 2.629 5 F HA 0.814 5.341 4.527 0.000 0.000 0.316 5 F C -0.678 175.157 175.800 0.058 0.000 1.081 5 F CA -2.120 55.923 58.000 0.071 0.000 0.954 5 F CB 1.469 40.537 39.000 0.114 0.000 1.337 5 F HN 0.068 nan 8.300 nan 0.000 0.474 6 V N -0.333 119.662 119.914 0.134 0.000 3.160 6 V HA 0.947 5.067 4.120 0.000 0.000 0.310 6 V C -1.414 174.748 176.094 0.114 0.000 1.181 6 V CA -1.414 60.791 62.300 -0.159 0.000 1.047 6 V CB 1.868 33.580 31.823 -0.186 0.000 1.068 6 V HN 1.376 nan 8.190 nan 0.000 0.441 7 F N -1.399 118.589 119.950 0.063 0.000 2.725 7 F HA 0.835 5.362 4.527 0.000 0.000 0.309 7 F C -0.434 175.388 175.800 0.036 0.000 1.132 7 F CA -0.338 57.706 58.000 0.074 0.000 0.957 7 F CB 0.957 40.027 39.000 0.116 0.000 1.286 7 F HN 0.820 nan 8.300 nan 0.000 0.440 8 T N 0.257 114.926 114.554 0.192 0.000 2.925 8 T HA 0.756 5.107 4.350 0.000 0.000 0.285 8 T C -0.030 174.765 174.700 0.159 0.000 1.021 8 T CA -0.893 61.266 62.100 0.098 0.000 1.042 8 T CB 1.600 70.503 68.868 0.059 0.000 1.037 8 T HN 0.800 nan 8.240 nan 0.000 0.481 9 L N 0.000 121.286 121.223 0.104 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.897 54.840 0.096 0.000 0.813 9 L CB 0.000 42.096 42.059 0.061 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502