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 2k00_1_B DATA FIRST_RESID 367 DATA SEQUENCE GRSKESGWVE NEIYY 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 367 G HA2 0.000 nan 3.960 nan 0.000 0.244 367 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 367 G C 0.000 174.884 174.900 -0.026 0.000 0.946 367 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 368 R N 3.779 124.255 120.500 -0.039 0.000 2.320 368 R HA 0.304 4.624 4.340 -0.034 0.000 0.319 368 R C -0.399 175.867 176.300 -0.057 0.000 0.969 368 R CA -0.720 55.351 56.100 -0.048 0.000 0.857 368 R CB 0.632 30.892 30.300 -0.067 0.000 1.160 368 R HN 0.171 8.414 8.270 -0.044 0.000 0.491 369 S N 3.198 118.877 115.700 -0.035 0.000 2.617 369 S HA 0.173 4.622 4.470 -0.035 0.000 0.269 369 S C -0.022 174.562 174.600 -0.026 0.000 1.292 369 S CA -0.169 58.016 58.200 -0.026 0.000 1.010 369 S CB 0.970 64.170 63.200 -0.001 0.000 0.944 369 S HN 0.304 8.602 8.310 -0.021 0.000 0.536 370 K N 0.705 121.098 120.400 -0.010 0.000 3.209 370 K HA 0.174 4.561 4.320 0.112 0.000 0.202 370 K C -0.601 176.087 176.600 0.147 0.000 1.109 370 K CA -0.547 55.772 56.287 0.054 0.000 0.968 370 K CB -0.366 32.036 32.500 -0.163 0.000 0.732 370 K HN 0.182 8.427 8.250 -0.008 0.000 0.450 371 E N 0.164 120.422 120.200 0.096 0.000 2.023 371 E HA -0.358 4.036 4.350 0.073 0.000 0.196 371 E C -0.015 176.645 176.600 0.099 0.000 1.003 371 E CA 2.332 58.781 56.400 0.082 0.000 0.809 371 E CB 0.030 29.761 29.700 0.051 0.000 0.755 371 E HN -0.052 8.350 8.360 0.070 0.000 0.449 372 S N -2.805 112.954 115.700 0.099 0.000 2.554 372 S HA 0.048 4.549 4.470 0.052 0.000 0.278 372 S C 1.042 175.694 174.600 0.086 0.000 1.242 372 S CA -0.192 58.051 58.200 0.072 0.000 1.051 372 S CB 0.961 64.189 63.200 0.046 0.000 0.986 372 S HN -0.363 8.006 8.310 0.098 0.000 0.502 373 G N 3.861 112.661 108.800 0.000 0.000 2.579 373 G HA2 -0.298 3.565 3.960 -0.162 0.000 0.222 373 G HA3 -0.298 3.557 3.960 -0.176 0.000 0.222 373 G C -1.041 173.720 174.900 -0.231 0.000 1.201 373 G CA 0.155 45.170 45.100 -0.142 0.000 0.710 373 G HN 0.623 8.911 8.290 -0.005 0.000 0.516 374 W N 2.975 124.268 121.300 -0.013 0.000 2.316 374 W HA -0.025 4.623 4.660 -0.019 0.000 0.308 374 W C -1.228 175.282 176.519 -0.016 0.000 1.106 374 W CA 0.138 57.474 57.345 -0.017 0.000 1.262 374 W CB 0.353 29.803 29.460 -0.017 0.000 1.233 374 W HN -0.479 7.772 8.180 0.276 0.095 0.447 375 V N 4.704 124.716 119.914 0.164 0.000 2.370 375 V HA 0.134 4.312 4.120 0.096 0.000 0.283 375 V C 0.015 176.172 176.094 0.103 0.000 1.023 375 V CA -0.893 61.466 62.300 0.098 0.000 0.857 375 V CB 1.194 33.039 31.823 0.036 0.000 0.985 375 V HN 0.279 8.544 8.190 0.125 0.000 0.443 376 E N 6.913 127.164 120.200 0.084 0.000 2.044 376 E HA 0.091 4.483 4.350 0.071 0.000 0.282 376 E C -1.100 175.528 176.600 0.047 0.000 1.031 376 E CA -0.727 55.711 56.400 0.064 0.000 0.824 376 E CB -0.232 29.499 29.700 0.051 0.000 1.076 376 E HN 0.287 8.692 8.360 0.076 0.000 0.395 377 N N 4.247 122.972 118.700 0.043 0.000 2.493 377 N HA 0.012 4.772 4.740 0.033 0.000 0.275 377 N C -0.286 175.257 175.510 0.055 0.000 1.186 377 N CA -0.131 52.943 53.050 0.039 0.000 0.978 377 N CB 0.969 39.476 38.487 0.032 0.000 1.184 377 N HN 0.336 8.741 8.380 0.042 0.000 0.487 378 E N 0.441 120.671 120.200 0.050 0.000 2.693 378 E HA 0.242 4.639 4.350 0.079 0.000 0.214 378 E C -0.355 176.278 176.600 0.055 0.000 0.990 378 E CA -0.092 56.343 56.400 0.059 0.000 1.047 378 E CB 0.304 30.028 29.700 0.041 0.000 1.039 378 E HN 0.433 8.814 8.360 0.036 0.000 0.475 379 I N -5.504 115.094 120.570 0.047 0.000 3.941 379 I HA 0.115 4.283 4.170 -0.002 0.000 0.335 379 I C -0.476 175.635 176.117 -0.011 0.000 1.402 379 I CA -0.836 60.462 61.300 -0.005 0.000 1.112 379 I CB 0.230 38.194 38.000 -0.059 0.000 1.043 379 I HN -0.913 7.506 8.210 0.052 -0.178 0.395 380 Y N 4.201 124.480 120.300 -0.034 0.000 2.640 380 Y HA -0.168 4.353 4.550 -0.047 0.000 0.355 380 Y C -0.969 175.014 175.900 0.138 0.000 1.088 380 Y CA -0.003 58.107 58.100 0.016 0.000 1.443 380 Y CB -1.401 37.086 38.460 0.046 0.000 1.224 380 Y HN -0.486 7.853 8.280 0.210 0.067 0.516 381 Y N 0.000 120.121 120.300 -0.298 0.000 2.660 381 Y HA 0.000 4.447 4.550 -0.172 0.000 0.201 381 Y CA 0.000 57.937 58.100 -0.271 0.000 1.940 381 Y CB 0.000 38.371 38.460 -0.149 0.000 1.050 381 Y HN 0.000 8.169 8.280 -0.185 0.000 0.758