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 3jz1_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEG 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.214 110.023 108.800 0.014 0.000 2.196 2 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.268 2 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.268 2 G C -0.266 174.648 174.900 0.023 0.000 0.975 2 G CA 0.819 45.928 45.100 0.015 0.000 0.648 2 G HN 1.376 nan 8.290 nan 0.000 0.538 3 L N 0.842 122.082 121.223 0.029 0.000 2.294 3 L HA 0.480 4.819 4.340 -0.001 0.000 0.283 3 L C 0.830 177.734 176.870 0.056 0.000 1.015 3 L CA -0.932 53.932 54.840 0.041 0.000 0.831 3 L CB 1.246 43.324 42.059 0.032 0.000 1.217 3 L HN 0.080 nan 8.230 nan 0.000 0.420 4 R N 3.841 124.394 120.500 0.089 0.000 2.389 4 R HA 0.144 4.483 4.340 -0.001 0.000 0.295 4 R C -1.606 174.755 176.300 0.102 0.000 1.075 4 R CA -1.525 54.650 56.100 0.125 0.000 1.005 4 R CB 0.641 31.080 30.300 0.233 0.000 0.987 4 R HN 0.310 nan 8.270 nan 0.000 0.452 5 P HA -0.168 nan 4.420 nan 0.000 0.215 5 P C 0.600 177.877 177.300 -0.037 0.000 1.153 5 P CA 1.347 64.455 63.100 0.014 0.000 0.853 5 P CB 0.232 31.937 31.700 0.008 0.000 0.788 6 L N -3.983 117.197 121.223 -0.073 0.000 2.592 6 L HA 0.130 4.469 4.340 -0.001 0.000 0.227 6 L C 1.095 177.550 176.870 -0.692 0.000 1.127 6 L CA 0.366 55.007 54.840 -0.331 0.000 0.884 6 L CB -0.229 41.599 42.059 -0.386 0.000 1.065 6 L HN -0.023 nan 8.230 nan 0.000 0.457 7 F N -0.633 119.317 119.950 -0.000 0.000 1.996 7 F HA 0.130 4.657 4.527 -0.000 0.000 0.222 7 F C 2.118 177.918 175.800 -0.000 0.000 1.203 7 F CA -0.262 57.738 58.000 -0.000 0.000 1.296 7 F CB -0.232 38.768 39.000 -0.000 0.000 1.782 7 F HN -0.289 nan 8.300 nan 0.000 0.334 8 E N 0.972 121.301 120.200 0.215 0.000 2.097 8 E HA -0.173 4.177 4.350 -0.001 0.000 0.196 8 E C 1.765 178.401 176.600 0.059 0.000 1.000 8 E CA 1.360 57.825 56.400 0.109 0.000 0.804 8 E CB -0.185 29.565 29.700 0.083 0.000 0.740 8 E HN 0.055 nan 8.360 nan 0.000 0.454 9 K N 0.405 120.832 120.400 0.045 0.000 2.362 9 K HA -0.049 4.271 4.320 -0.001 0.000 0.200 9 K C 0.967 177.564 176.600 -0.004 0.000 1.046 9 K CA 0.885 57.182 56.287 0.016 0.000 0.952 9 K CB 0.109 32.614 32.500 0.009 0.000 0.753 9 K HN 0.135 nan 8.250 nan 0.000 0.466 10 K N -0.063 120.326 120.400 -0.017 0.000 2.414 10 K HA 0.145 4.464 4.320 -0.001 0.000 0.204 10 K C -0.232 176.357 176.600 -0.017 0.000 1.026 10 K CA -0.045 56.221 56.287 -0.036 0.000 1.108 10 K CB 0.646 33.094 32.500 -0.086 0.000 0.855 10 K HN -0.153 nan 8.250 nan 0.000 0.517 11 S N 0.969 116.675 115.700 0.010 0.000 3.641 11 S HA -0.142 4.327 4.470 -0.001 0.000 0.346 11 S C -0.470 174.152 174.600 0.035 0.000 1.074 11 S CA 0.486 58.700 58.200 0.025 0.000 1.026 11 S CB -0.899 62.309 63.200 0.013 0.000 0.908 11 S HN 0.166 nan 8.310 nan 0.000 0.479 12 L N 1.084 122.341 121.223 0.056 0.000 2.334 12 L HA 0.612 4.951 4.340 -0.001 0.000 0.276 12 L C 0.771 177.786 176.870 0.240 0.000 1.014 12 L CA -0.100 54.795 54.840 0.091 0.000 0.815 12 L CB 1.215 43.266 42.059 -0.012 0.000 1.268 12 L HN 0.195 nan 8.230 nan 0.000 0.428 13 E N 0.338 120.662 120.200 0.206 0.000 3.262 13 E HA 0.609 4.959 4.350 -0.001 0.000 0.257 13 E C -0.113 176.617 176.600 0.218 0.000 1.195 13 E CA -0.659 55.849 56.400 0.180 0.000 1.160 13 E CB 0.624 30.373 29.700 0.081 0.000 1.416 13 E HN 0.716 nan 8.360 nan 0.000 0.630 14 G N 0.000 108.799 108.800 -0.002 0.000 5.446 14 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 14 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 14 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 14 G HN 0.000 nan 8.290 nan 0.000 0.925