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 1vzj_1_J DATA FIRST_RESID 1 DATA SEQUENCE LLTPPPPPLF PPPFF 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 0.000 176.872 176.870 0.003 0.000 1.165 1 L CA 0.000 54.842 54.840 0.003 0.000 0.813 1 L CB 0.000 42.060 42.059 0.003 0.000 0.961 2 L N -0.525 120.700 121.223 0.003 0.000 2.456 2 L HA 0.592 4.932 4.340 -0.000 0.000 0.246 2 L C 0.818 177.690 176.870 0.004 0.000 1.238 2 L CA 0.468 55.310 54.840 0.003 0.000 0.826 2 L CB -1.410 40.651 42.059 0.003 0.000 1.150 2 L HN 0.817 nan 8.230 nan 0.000 0.514 3 T N -1.996 112.561 114.554 0.004 0.000 2.791 3 T HA 0.363 4.713 4.350 -0.000 0.000 0.323 3 T C -1.837 172.866 174.700 0.006 0.000 1.082 3 T CA -0.672 61.431 62.100 0.005 0.000 1.084 3 T CB -0.317 68.555 68.868 0.006 0.000 0.992 3 T HN 0.833 nan 8.240 nan 0.000 0.547 4 P HA 0.352 nan 4.420 nan 0.000 0.279 4 P C -2.349 174.956 177.300 0.008 0.000 1.282 4 P CA -1.445 61.659 63.100 0.007 0.000 0.788 4 P CB -0.756 30.949 31.700 0.008 0.000 1.139 5 P HA 0.173 nan 4.420 nan 0.000 0.272 5 P C -2.080 175.228 177.300 0.013 0.000 1.254 5 P CA -0.869 62.237 63.100 0.010 0.000 0.795 5 P CB -1.358 30.348 31.700 0.009 0.000 1.022 6 P HA 0.164 nan 4.420 nan 0.000 0.272 6 P C -2.131 175.183 177.300 0.024 0.000 1.254 6 P CA -0.895 62.216 63.100 0.018 0.000 0.795 6 P CB -1.378 30.334 31.700 0.019 0.000 1.022 7 P HA 0.136 nan 4.420 nan 0.000 0.269 7 P C -2.118 175.210 177.300 0.046 0.000 1.217 7 P CA -0.815 62.309 63.100 0.040 0.000 0.783 7 P CB -1.225 30.504 31.700 0.050 0.000 0.898 8 P HA 0.068 nan 4.420 nan 0.000 0.268 8 P C -0.107 177.231 177.300 0.065 0.000 1.205 8 P CA -0.360 62.763 63.100 0.040 0.000 0.771 8 P CB 0.381 32.096 31.700 0.025 0.000 0.858 9 L N 4.005 125.260 121.223 0.053 0.000 2.499 9 L HA 0.143 4.483 4.340 -0.000 0.000 0.273 9 L C -0.092 176.837 176.870 0.099 0.000 1.195 9 L CA -0.052 54.836 54.840 0.080 0.000 0.882 9 L CB -0.736 41.353 42.059 0.050 0.000 1.133 9 L HN 0.189 nan 8.230 nan 0.000 0.483 10 F N 6.899 126.857 119.950 0.012 0.000 2.518 10 F HA 0.382 4.909 4.527 -0.000 0.000 0.359 10 F C -1.572 174.239 175.800 0.018 0.000 1.118 10 F CA -1.540 56.471 58.000 0.018 0.000 1.287 10 F CB -0.012 39.003 39.000 0.026 0.000 1.132 10 F HN 0.540 nan 8.300 nan 0.000 0.587 11 P HA 0.148 nan 4.420 nan 0.000 0.271 11 P C -2.454 174.820 177.300 -0.042 0.000 1.216 11 P CA -0.838 62.097 63.100 -0.275 0.000 0.776 11 P CB -0.190 31.266 31.700 -0.407 0.000 0.881 12 P HA 0.100 nan 4.420 nan 0.000 0.270 12 P C -2.305 175.068 177.300 0.120 0.000 1.227 12 P CA -0.874 62.275 63.100 0.082 0.000 0.788 12 P CB -0.745 30.974 31.700 0.032 0.000 0.926 13 P HA 0.261 nan 4.420 nan 0.000 0.275 13 P C -1.270 176.032 177.300 0.003 0.000 1.227 13 P CA 0.089 63.257 63.100 0.114 0.000 0.781 13 P CB 0.332 32.059 31.700 0.045 0.000 0.906 14 F N 5.332 125.164 119.950 -0.196 0.000 2.941 14 F HA 0.472 4.999 4.527 -0.000 0.000 0.359 14 F C -1.332 174.414 175.800 -0.089 0.000 1.231 14 F CA -0.592 57.279 58.000 -0.215 0.000 1.089 14 F CB 0.615 39.581 39.000 -0.057 0.000 1.407 14 F HN 0.341 nan 8.300 nan 0.000 0.538 15 F N 0.000 119.767 119.950 -0.306 0.000 0.000 15 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 15 F CA 0.000 57.855 58.000 -0.241 0.000 0.000 15 F CB 0.000 38.956 39.000 -0.073 0.000 0.000 15 F HN 0.000 nan 8.300 nan 0.000 0.000