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 1lo5_1_C DATA FIRST_RESID 306 DATA SEQUENCE PKYVKQNTLK LAT 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 306 P HA 0.000 nan 4.420 nan 0.000 0.216 306 P C 0.000 177.267 177.300 -0.055 0.000 1.155 306 P CA 0.000 63.065 63.100 -0.059 0.000 0.800 306 P CB 0.000 31.647 31.700 -0.089 0.000 0.726 307 K N 2.003 122.379 120.400 -0.041 0.000 2.297 307 K HA 0.280 4.600 4.320 0.000 0.000 0.286 307 K C -0.488 176.103 176.600 -0.015 0.000 1.053 307 K CA -0.359 55.933 56.287 0.008 0.000 0.940 307 K CB 1.141 33.651 32.500 0.016 0.000 1.019 307 K HN 0.385 nan 8.250 nan 0.000 0.475 308 Y N 1.448 121.748 120.300 -0.000 0.000 2.377 308 Y HA 0.049 4.599 4.550 -0.000 0.000 0.330 308 Y C 0.406 176.306 175.900 -0.000 0.000 1.108 308 Y CA -0.224 57.876 58.100 -0.000 0.000 1.308 308 Y CB 0.958 39.418 38.460 -0.000 0.000 1.216 308 Y HN 0.176 nan 8.280 nan 0.000 0.518 309 V N 5.201 125.200 119.914 0.141 0.000 2.398 309 V HA 0.289 4.410 4.120 0.000 0.000 0.286 309 V C -0.111 176.040 176.094 0.094 0.000 1.026 309 V CA -1.383 60.969 62.300 0.087 0.000 0.868 309 V CB 1.151 32.998 31.823 0.039 0.000 0.982 309 V HN 0.703 nan 8.190 nan 0.000 0.443 310 K N 3.432 123.873 120.400 0.069 0.000 2.117 310 K HA 0.595 4.915 4.320 0.000 0.000 0.240 310 K C -0.572 176.050 176.600 0.036 0.000 1.031 310 K CA -0.764 55.554 56.287 0.050 0.000 0.909 310 K CB 1.024 33.543 32.500 0.032 0.000 1.097 310 K HN 0.474 nan 8.250 nan 0.000 0.492 311 Q N 1.253 121.069 119.800 0.028 0.000 2.341 311 Q HA 0.217 4.557 4.340 0.000 0.000 0.268 311 Q C -1.312 174.697 176.000 0.015 0.000 1.013 311 Q CA -0.447 55.368 55.803 0.020 0.000 0.798 311 Q CB 1.200 29.950 28.738 0.019 0.000 1.253 311 Q HN 0.596 nan 8.270 nan 0.000 0.457 312 N N 2.249 120.956 118.700 0.013 0.000 2.454 312 N HA 0.025 4.765 4.740 0.000 0.000 0.260 312 N C -0.262 175.253 175.510 0.007 0.000 1.218 312 N CA 0.433 53.489 53.050 0.009 0.000 0.904 312 N CB 0.657 39.150 38.487 0.008 0.000 1.065 312 N HN 0.671 nan 8.380 nan 0.000 0.462 313 T N -0.123 114.435 114.554 0.006 0.000 2.889 313 T HA 0.482 4.832 4.350 0.000 0.000 0.291 313 T C 0.379 175.081 174.700 0.004 0.000 0.995 313 T CA -0.781 61.321 62.100 0.005 0.000 1.092 313 T CB 0.696 69.566 68.868 0.003 0.000 0.954 313 T HN 0.256 nan 8.240 nan 0.000 0.506 314 L N 1.805 123.030 121.223 0.004 0.000 2.387 314 L HA 0.537 4.877 4.340 0.000 0.000 0.266 314 L C 0.805 177.677 176.870 0.002 0.000 1.059 314 L CA -1.193 53.649 54.840 0.003 0.000 0.801 314 L CB 1.169 43.230 42.059 0.003 0.000 1.223 314 L HN 0.621 nan 8.230 nan 0.000 0.456 315 K N 1.483 121.885 120.400 0.002 0.000 2.234 315 K HA 0.433 4.753 4.320 0.000 0.000 0.282 315 K C -0.505 176.096 176.600 0.002 0.000 1.039 315 K CA -0.512 55.776 56.287 0.002 0.000 0.928 315 K CB 0.915 33.415 32.500 0.002 0.000 1.039 315 K HN 0.410 nan 8.250 nan 0.000 0.470 316 L N 1.896 123.120 121.223 0.001 0.000 2.468 316 L HA 0.118 4.458 4.340 0.000 0.000 0.253 316 L C 0.610 177.481 176.870 0.001 0.000 1.237 316 L CA -0.466 54.375 54.840 0.001 0.000 0.823 316 L CB 0.237 42.296 42.059 0.001 0.000 1.124 316 L HN 0.665 nan 8.230 nan 0.000 0.504 317 A N 0.817 123.637 122.820 0.001 0.000 2.484 317 A HA 0.348 4.668 4.320 0.000 0.000 0.268 317 A C 0.244 177.828 177.584 0.001 0.000 1.114 317 A CA -0.229 51.809 52.037 0.001 0.000 0.780 317 A CB -0.435 18.566 19.000 0.001 0.000 1.061 317 A HN 0.711 nan 8.150 nan 0.000 0.505 318 T N 0.000 114.554 114.554 0.001 0.000 0.000 318 T HA 0.000 4.350 4.350 0.000 0.000 0.000 318 T CA 0.000 62.100 62.100 0.001 0.000 0.000 318 T CB 0.000 68.868 68.868 0.001 0.000 0.000 318 T HN 0.000 nan 8.240 nan 0.000 0.000