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 1duz_1_C DATA FIRST_RESID 1 DATA SEQUENCE LLFGYPVYV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.897 176.870 0.045 0.000 1.165 1 L CA 0.000 54.856 54.840 0.026 0.000 0.813 1 L CB 0.000 42.075 42.059 0.027 0.000 0.961 2 L N 3.035 124.281 121.223 0.040 0.000 2.439 2 L HA 0.375 4.715 4.340 0.000 0.000 0.261 2 L C -0.183 176.755 176.870 0.113 0.000 1.153 2 L CA -0.309 54.571 54.840 0.067 0.000 0.808 2 L CB 0.630 42.706 42.059 0.028 0.000 1.126 2 L HN 0.551 nan 8.230 nan 0.000 0.460 3 F N 0.664 120.616 119.950 0.002 0.000 2.518 3 F HA 0.299 4.825 4.527 -0.001 0.000 0.359 3 F C 0.977 176.771 175.800 -0.010 0.000 1.118 3 F CA -0.723 57.293 58.000 0.027 0.000 1.287 3 F CB 1.063 40.088 39.000 0.042 0.000 1.132 3 F HN 0.384 nan 8.300 nan 0.000 0.587 4 G N 4.567 112.987 108.800 -0.633 0.000 3.575 4 G HA2 0.117 4.077 3.960 0.000 0.000 0.273 4 G HA3 0.117 4.077 3.960 0.000 0.000 0.273 4 G C -1.044 173.222 174.900 -1.058 0.000 1.053 4 G CA 0.001 44.687 45.100 -0.691 0.000 0.803 4 G HN 0.505 nan 8.290 nan 0.000 0.528 5 Y N 0.500 120.120 120.300 -1.134 0.000 2.393 5 Y HA 0.475 5.024 4.550 -0.001 0.000 0.341 5 Y C -2.078 173.607 175.900 -0.358 0.000 0.988 5 Y CA -2.404 55.307 58.100 -0.649 0.000 1.078 5 Y CB 2.000 40.117 38.460 -0.572 0.000 1.203 5 Y HN -0.039 nan 8.280 nan 0.000 0.453 6 P HA 0.300 nan 4.420 nan 0.000 0.275 6 P C -1.306 175.994 177.300 -0.001 0.000 1.228 6 P CA -0.301 62.751 63.100 -0.080 0.000 0.786 6 P CB 0.952 32.616 31.700 -0.060 0.000 0.927 7 V N 3.121 122.955 119.914 -0.134 0.000 2.623 7 V HA 0.353 4.473 4.120 0.000 0.000 0.304 7 V C -1.133 174.837 176.094 -0.207 0.000 1.054 7 V CA -0.512 61.774 62.300 -0.024 0.000 0.882 7 V CB 1.280 33.159 31.823 0.093 0.000 1.002 7 V HN 0.406 nan 8.190 nan 0.000 0.424 8 Y N 2.979 123.317 120.300 0.063 0.000 2.393 8 Y HA 0.655 5.206 4.550 0.002 0.000 0.341 8 Y C 0.446 176.367 175.900 0.036 0.000 0.988 8 Y CA -0.959 57.167 58.100 0.043 0.000 1.078 8 Y CB 2.014 40.494 38.460 0.034 0.000 1.203 8 Y HN 0.605 nan 8.280 nan 0.000 0.453 9 V N 0.000 120.014 119.914 0.166 0.000 2.409 9 V HA 0.000 4.120 4.120 0.000 0.000 0.244 9 V CA 0.000 62.363 62.300 0.106 0.000 1.235 9 V CB 0.000 31.864 31.823 0.069 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556