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_D 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 0.000 176.550 176.519 0.051 0.000 1.175 1385 W CA 0.000 57.370 57.345 0.042 0.000 1.226 1385 W CB 0.000 29.480 29.460 0.034 0.000 1.126 1386 P HA 0.611 nan 4.420 nan 0.000 0.277 1386 P C -2.702 174.683 177.300 0.141 0.000 1.240 1386 P CA -0.979 62.196 63.100 0.126 0.000 0.798 1386 P CB 0.560 32.403 31.700 0.239 0.000 0.979 1387 P HA 0.088 nan 4.420 nan 0.000 0.268 1387 P C -0.296 177.190 177.300 0.310 0.000 1.205 1387 P CA 0.037 63.186 63.100 0.081 0.000 0.771 1387 P CB 0.451 32.041 31.700 -0.184 0.000 0.858 1388 E N 1.078 121.387 120.200 0.181 0.000 2.418 1388 E HA 0.072 4.462 4.350 0.065 0.000 0.261 1388 E C -0.532 176.153 176.600 0.142 0.000 1.070 1388 E CA -0.004 56.449 56.400 0.088 0.000 0.931 1388 E CB 0.287 29.907 29.700 -0.133 0.000 0.954 1388 E HN 0.356 nan 8.360 nan 0.000 0.439 1389 F N 2.998 122.892 119.950 -0.094 0.000 2.408 1389 F HA 0.175 4.736 4.527 0.058 0.000 0.344 1389 F C -0.260 175.352 175.800 -0.313 0.000 1.112 1389 F CA -0.463 57.477 58.000 -0.101 0.000 1.096 1389 F CB 0.654 39.511 39.000 -0.238 0.000 1.129 1389 F HN 0.352 nan 8.300 nan 0.000 0.486 1390 H N 5.927 124.625 119.070 -0.620 0.000 2.589 1390 H HA 0.282 4.878 4.556 0.066 0.000 0.335 1390 H C -2.464 172.473 175.328 -0.651 0.000 1.019 1390 H CA -2.007 53.801 56.048 -0.400 0.000 1.213 1390 H CB 1.413 31.051 29.762 -0.206 0.000 1.472 1390 H HN 0.372 nan 8.280 nan 0.000 0.508 1391 P HA -0.011 nan 4.420 nan 0.000 0.262 1391 P C 1.109 178.373 177.300 -0.060 0.000 1.182 1391 P CA 1.090 64.182 63.100 -0.013 0.000 0.761 1391 P CB 0.454 32.227 31.700 0.121 0.000 0.795 1392 G N 1.178 109.961 108.800 -0.029 0.000 2.179 1392 G HA2 -0.202 3.797 3.960 0.065 0.000 0.260 1392 G HA3 -0.202 3.797 3.960 0.065 0.000 0.260 1392 G C -0.059 174.817 174.900 -0.041 0.000 0.977 1392 G CA 0.012 45.107 45.100 -0.009 0.000 0.641 1392 G HN 0.547 nan 8.290 nan 0.000 0.533 1393 V N 1.407 121.255 119.914 -0.111 0.000 2.448 1393 V HA 0.512 4.671 4.120 0.065 0.000 0.295 1393 V C -1.840 174.218 176.094 -0.060 0.000 1.025 1393 V CA -1.829 60.424 62.300 -0.078 0.000 0.859 1393 V CB 1.796 33.577 31.823 -0.071 0.000 0.988 1393 V HN 0.097 nan 8.190 nan 0.000 0.431 1394 P HA -0.050 nan 4.420 nan 0.000 0.261 1394 P C -0.629 176.757 177.300 0.143 0.000 1.183 1394 P CA -0.015 63.139 63.100 0.089 0.000 0.761 1394 P CB 0.210 31.947 31.700 0.061 0.000 0.785 1395 W N 5.379 126.704 121.300 0.042 0.000 2.251 1395 W HA 0.077 4.742 4.660 0.007 0.000 0.327 1395 W C 1.232 177.792 176.519 0.069 0.000 1.361 1395 W CA -0.314 57.083 57.345 0.088 0.000 1.234 1395 W CB 0.579 30.198 29.460 0.265 0.000 1.212 1395 W HN 0.396 nan 8.180 nan 0.000 0.557 1396 K N 4.068 124.198 120.400 -0.450 0.000 2.417 1396 K HA 0.197 4.556 4.320 0.065 0.000 0.196 1396 K C 1.312 177.440 176.600 -0.787 0.000 1.023 1396 K CA 0.521 56.539 56.287 -0.449 0.000 1.122 1396 K CB 0.132 32.479 32.500 -0.256 0.000 0.850 1396 K HN 0.642 nan 8.250 nan 0.000 0.521 1397 G N 1.339 109.063 108.800 -1.794 0.000 2.650 1397 G HA2 0.030 4.029 3.960 0.065 0.000 0.214 1397 G HA3 0.030 4.029 3.960 0.065 0.000 0.214 1397 G C 0.256 174.632 174.900 -0.873 0.000 1.136 1397 G CA 0.119 44.108 45.100 -1.850 0.000 0.789 1397 G HN 0.342 nan 8.290 nan 0.000 0.536 1398 L N -0.593 120.326 121.223 -0.506 0.000 2.795 1398 L HA 0.447 4.827 4.340 0.065 0.000 0.260 1398 L C -1.919 174.947 176.870 -0.007 0.000 0.935 1398 L CA -0.649 54.141 54.840 -0.083 0.000 0.985 1398 L CB 1.826 43.982 42.059 0.161 0.000 1.433 1398 L HN -0.004 nan 8.230 nan 0.000 0.447 1399 Q N 0.000 119.785 119.800 -0.025 0.000 0.000 1399 Q HA 0.000 4.379 4.340 0.065 0.000 0.000 1399 Q CA 0.000 55.805 55.803 0.003 0.000 0.000 1399 Q CB 0.000 28.727 28.738 -0.019 0.000 0.000 1399 Q HN 0.000 nan 8.270 nan 0.000 0.000