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 1oga_1_C 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.891 174.900 -0.016 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 I N -0.327 120.227 120.570 -0.028 0.000 3.156 2 I HA 0.647 4.819 4.170 0.002 0.000 0.306 2 I C 0.372 176.450 176.117 -0.066 0.000 1.048 2 I CA -1.039 60.231 61.300 -0.051 0.000 1.207 2 I CB 0.704 38.666 38.000 -0.064 0.000 1.456 2 I HN 0.382 nan 8.210 nan 0.000 0.616 3 L N 2.142 123.289 121.223 -0.126 0.000 2.514 3 L HA 0.064 4.406 4.340 0.002 0.000 0.280 3 L C 1.507 178.284 176.870 -0.156 0.000 1.223 3 L CA 0.450 55.162 54.840 -0.213 0.000 0.864 3 L CB 0.626 42.422 42.059 -0.438 0.000 1.118 3 L HN 0.947 nan 8.230 nan 0.000 0.494 4 G N 2.981 111.754 108.800 -0.046 0.000 2.939 4 G HA2 0.082 4.043 3.960 0.002 0.000 0.210 4 G HA3 0.082 4.043 3.960 0.002 0.000 0.210 4 G C -0.004 174.988 174.900 0.155 0.000 1.160 4 G CA -0.093 45.050 45.100 0.071 0.000 0.770 4 G HN 0.486 nan 8.290 nan 0.000 0.543 5 F N 0.346 120.334 119.950 0.064 0.000 2.532 5 F HA 0.771 5.298 4.527 0.001 0.000 0.321 5 F C -0.549 175.311 175.800 0.100 0.000 1.089 5 F CA -2.444 55.613 58.000 0.095 0.000 0.926 5 F CB 1.503 40.584 39.000 0.134 0.000 1.168 5 F HN -0.002 nan 8.300 nan 0.000 0.459 6 V N 0.891 120.882 119.914 0.128 0.000 2.960 6 V HA 0.910 5.031 4.120 0.002 0.000 0.315 6 V C -1.222 174.925 176.094 0.088 0.000 1.087 6 V CA -1.276 60.949 62.300 -0.125 0.000 0.982 6 V CB 1.684 33.413 31.823 -0.156 0.000 1.039 6 V HN 1.048 nan 8.190 nan 0.000 0.437 7 F N -0.311 119.670 119.950 0.052 0.000 2.615 7 F HA 0.798 5.325 4.527 0.001 0.000 0.312 7 F C -0.075 175.746 175.800 0.034 0.000 1.119 7 F CA -0.611 57.429 58.000 0.066 0.000 0.979 7 F CB 0.901 39.967 39.000 0.110 0.000 1.266 7 F HN 0.774 nan 8.300 nan 0.000 0.444 8 T N 1.100 115.749 114.554 0.159 0.000 2.904 8 T HA 0.645 4.997 4.350 0.002 0.000 0.290 8 T C 0.157 174.942 174.700 0.142 0.000 1.018 8 T CA -0.716 61.435 62.100 0.085 0.000 1.075 8 T CB 1.125 70.030 68.868 0.062 0.000 0.986 8 T HN 0.729 nan 8.240 nan 0.000 0.523 9 L N 0.000 121.276 121.223 0.088 0.000 2.949 9 L HA 0.000 4.341 4.340 0.002 0.000 0.249 9 L CA 0.000 54.895 54.840 0.091 0.000 0.813 9 L CB 0.000 42.092 42.059 0.055 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502