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 2gpv_1_I DATA FIRST_RESID 1319 DATA SEQUENCE GLEAIIRKAL MG 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 1319 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1319 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1319 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1319 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 1320 L N 0.803 122.026 121.223 -0.000 0.000 1.971 1320 L HA -0.010 4.330 4.340 -0.000 0.000 0.215 1320 L C 2.548 179.418 176.870 -0.000 0.000 1.072 1320 L CA 3.330 58.170 54.840 -0.000 0.000 0.758 1320 L CB -0.533 41.526 42.059 -0.000 0.000 0.889 1320 L HN 0.821 9.051 8.230 -0.000 0.000 0.433 1321 E N -0.553 119.647 120.200 -0.000 0.000 2.086 1321 E HA -0.337 4.013 4.350 -0.000 0.000 0.200 1321 E C 1.953 178.553 176.600 -0.000 0.000 1.012 1321 E CA 1.805 58.205 56.400 -0.000 0.000 0.812 1321 E CB -0.266 29.434 29.700 -0.000 0.000 0.743 1321 E HN 0.672 9.032 8.360 -0.000 0.000 0.453 1322 A N 0.980 123.800 122.820 -0.000 0.000 1.873 1322 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 1322 A C 2.254 179.838 177.584 -0.000 0.000 1.186 1322 A CA 1.366 53.403 52.037 -0.000 0.000 0.616 1322 A CB -0.643 18.357 19.000 -0.000 0.000 0.823 1322 A HN 0.340 8.490 8.150 -0.000 0.000 0.442 1323 I N -0.377 120.193 120.570 -0.000 0.000 2.208 1323 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 1323 I C 2.327 178.444 176.117 -0.000 0.000 1.097 1323 I CA 1.402 62.702 61.300 -0.000 0.000 1.363 1323 I CB -0.333 37.667 38.000 -0.000 0.000 1.051 1323 I HN 0.324 8.534 8.210 -0.000 0.000 0.413 1324 I N 0.147 120.717 120.570 -0.000 0.000 2.133 1324 I HA -0.273 3.897 4.170 -0.000 0.000 0.238 1324 I C 2.773 178.890 176.117 -0.000 0.000 1.074 1324 I CA 1.297 62.597 61.300 -0.000 0.000 1.342 1324 I CB -0.336 37.664 38.000 -0.000 0.000 1.053 1324 I HN 0.072 8.282 8.210 -0.000 0.000 0.404 1325 R N 0.705 121.205 120.500 -0.000 0.000 2.112 1325 R HA -0.288 4.052 4.340 -0.000 0.000 0.242 1325 R C 2.355 178.655 176.300 -0.000 0.000 1.137 1325 R CA 2.135 58.235 56.100 -0.000 0.000 0.944 1325 R CB -0.320 29.980 30.300 -0.000 0.000 0.857 1325 R HN 0.225 8.495 8.270 -0.000 0.000 0.435 1326 K N -0.367 120.033 120.400 -0.000 0.000 2.032 1326 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 1326 K C 1.931 178.531 176.600 -0.000 0.000 1.048 1326 K CA 1.663 57.950 56.287 -0.000 0.000 0.927 1326 K CB -0.104 32.396 32.500 -0.000 0.000 0.712 1326 K HN 0.238 8.488 8.250 -0.000 0.000 0.441 1327 A N 0.597 123.417 122.820 -0.000 0.000 1.970 1327 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 1327 A C 1.986 179.570 177.584 -0.000 0.000 1.170 1327 A CA 0.845 52.882 52.037 -0.000 0.000 0.645 1327 A CB -0.381 18.619 19.000 -0.000 0.000 0.816 1327 A HN 0.290 8.440 8.150 -0.000 0.000 0.447 1328 L N -0.689 120.534 121.223 -0.000 0.000 2.275 1328 L HA -0.132 4.208 4.340 -0.000 0.000 0.215 1328 L C 2.576 179.446 176.870 -0.000 0.000 1.119 1328 L CA 0.529 55.368 54.840 -0.000 0.000 0.790 1328 L CB -0.359 41.700 42.059 -0.000 0.000 0.919 1328 L HN 0.352 8.582 8.230 -0.000 0.000 0.443 1329 M N -0.547 119.053 119.600 -0.000 0.000 2.200 1329 M HA 0.040 4.520 4.480 -0.000 0.000 0.265 1329 M C 1.341 177.641 176.300 -0.000 0.000 1.066 1329 M CA 0.779 56.079 55.300 -0.000 0.000 1.127 1329 M CB -0.968 31.632 32.600 -0.000 0.000 1.379 1329 M HN 0.208 8.498 8.290 -0.000 0.000 0.420 1330 G N 0.000 108.800 108.800 -0.000 0.000 5.446 1330 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1330 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1330 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 1330 G HN 0.000 8.290 8.290 -0.000 0.000 0.925