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 2x04_1_C DATA FIRST_RESID 1385 DATA SEQUENCE WPPEFHPGVP WKGLQ 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 1385 W HA 0.000 nan 4.660 nan 0.000 0.303 1385 W C 0.000 176.551 176.519 0.054 0.000 1.175 1385 W CA 0.000 57.367 57.345 0.037 0.000 1.226 1385 W CB 0.000 29.470 29.460 0.016 0.000 1.126 1386 P HA 0.325 nan 4.420 nan 0.000 0.269 1386 P C -2.496 174.603 177.300 -0.335 0.000 1.215 1386 P CA -0.533 61.925 63.100 -1.070 0.000 0.780 1386 P CB 0.066 31.315 31.700 -0.751 0.000 0.898 1387 P HA 0.058 nan 4.420 nan 0.000 0.266 1387 P C -0.256 177.166 177.300 0.204 0.000 1.195 1387 P CA 0.144 63.231 63.100 -0.022 0.000 0.768 1387 P CB 0.476 32.055 31.700 -0.202 0.000 0.838 1388 E N 1.132 121.393 120.200 0.102 0.000 2.408 1388 E HA 0.139 4.497 4.350 0.013 0.000 0.259 1388 E C -0.619 175.998 176.600 0.027 0.000 1.110 1388 E CA -0.027 56.377 56.400 0.006 0.000 0.929 1388 E CB 0.317 29.929 29.700 -0.147 0.000 0.971 1388 E HN 0.348 nan 8.360 nan 0.000 0.438 1389 F N 2.512 122.309 119.950 -0.255 0.000 2.436 1389 F HA 0.226 4.761 4.527 0.013 0.000 0.340 1389 F C -0.497 175.059 175.800 -0.406 0.000 1.113 1389 F CA -0.569 57.276 58.000 -0.258 0.000 1.022 1389 F CB 0.790 39.583 39.000 -0.346 0.000 1.128 1389 F HN 0.352 nan 8.300 nan 0.000 0.466 1390 H N 5.525 124.199 119.070 -0.659 0.000 2.529 1390 H HA 0.312 4.877 4.556 0.015 0.000 0.348 1390 H C -2.534 172.344 175.328 -0.750 0.000 1.079 1390 H CA -2.156 53.616 56.048 -0.461 0.000 1.198 1390 H CB 1.448 31.069 29.762 -0.234 0.000 1.521 1390 H HN 0.363 nan 8.280 nan 0.000 0.514 1391 P HA 0.016 nan 4.420 nan 0.000 0.265 1391 P C 1.082 178.316 177.300 -0.111 0.000 1.193 1391 P CA 0.999 64.031 63.100 -0.113 0.000 0.765 1391 P CB 0.450 32.187 31.700 0.062 0.000 0.823 1392 G N 1.145 109.906 108.800 -0.066 0.000 2.162 1392 G HA2 -0.196 3.772 3.960 0.013 0.000 0.260 1392 G HA3 -0.196 3.772 3.960 0.013 0.000 0.260 1392 G C -0.079 174.790 174.900 -0.052 0.000 0.976 1392 G CA -0.017 45.066 45.100 -0.028 0.000 0.655 1392 G HN 0.541 nan 8.290 nan 0.000 0.533 1393 V N 1.308 121.147 119.914 -0.125 0.000 2.448 1393 V HA 0.506 4.633 4.120 0.013 0.000 0.295 1393 V C -1.847 174.219 176.094 -0.046 0.000 1.025 1393 V CA -1.809 60.446 62.300 -0.076 0.000 0.859 1393 V CB 1.855 33.646 31.823 -0.054 0.000 0.988 1393 V HN 0.102 nan 8.190 nan 0.000 0.431 1394 P HA -0.037 nan 4.420 nan 0.000 0.263 1394 P C -0.633 176.771 177.300 0.174 0.000 1.195 1394 P CA -0.069 63.097 63.100 0.110 0.000 0.762 1394 P CB 0.230 31.975 31.700 0.075 0.000 0.799 1395 W N 4.856 126.206 121.300 0.084 0.000 2.308 1395 W HA 0.078 4.743 4.660 0.009 0.000 0.324 1395 W C 0.839 177.400 176.519 0.069 0.000 1.387 1395 W CA -0.143 57.272 57.345 0.116 0.000 1.250 1395 W CB 0.346 29.970 29.460 0.274 0.000 1.257 1395 W HN 0.427 nan 8.180 nan 0.000 0.554 1396 K N 3.467 123.651 120.400 -0.359 0.000 2.486 1396 K HA 0.025 4.353 4.320 0.013 0.000 0.194 1396 K C 1.998 178.157 176.600 -0.736 0.000 1.033 1396 K CA 0.757 56.802 56.287 -0.403 0.000 1.004 1396 K CB 0.040 32.413 32.500 -0.212 0.000 0.798 1396 K HN 0.737 nan 8.250 nan 0.000 0.495 1397 G N 0.753 108.500 108.800 -1.755 0.000 2.484 1397 G HA2 -0.065 3.903 3.960 0.013 0.000 0.218 1397 G HA3 -0.065 3.903 3.960 0.013 0.000 0.218 1397 G C 0.345 174.626 174.900 -1.031 0.000 1.130 1397 G CA 0.213 44.197 45.100 -1.861 0.000 0.784 1397 G HN 0.196 nan 8.290 nan 0.000 0.543 1398 L N 0.447 121.261 121.223 -0.682 0.000 2.555 1398 L HA 0.448 4.795 4.340 0.013 0.000 0.264 1398 L C -1.095 175.750 176.870 -0.042 0.000 0.972 1398 L CA -0.629 54.123 54.840 -0.146 0.000 0.876 1398 L CB 1.569 43.697 42.059 0.114 0.000 1.216 1398 L HN 0.165 nan 8.230 nan 0.000 0.415 1399 Q N 0.000 119.770 119.800 -0.049 0.000 0.000 1399 Q HA 0.000 4.348 4.340 0.013 0.000 0.000 1399 Q CA 0.000 55.797 55.803 -0.011 0.000 0.000 1399 Q CB 0.000 28.718 28.738 -0.033 0.000 0.000 1399 Q HN 0.000 nan 8.270 nan 0.000 0.000