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 2a40_1_C DATA FIRST_RESID 433 DATA SEQUENCE SDARSDLLSA IRQGFQLRRV EE 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 433 S HA 0.000 nan 4.470 nan 0.000 0.327 433 S C 0.000 174.602 174.600 0.003 0.000 1.055 433 S CA 0.000 58.202 58.200 0.003 0.000 1.107 433 S CB 0.000 63.202 63.200 0.004 0.000 0.593 434 D N 1.630 122.032 120.400 0.003 0.000 2.414 434 D HA 0.695 5.335 4.640 -0.000 0.000 0.251 434 D C 1.555 177.857 176.300 0.003 0.000 1.252 434 D CA -0.180 53.821 54.000 0.003 0.000 0.999 434 D CB 0.188 40.989 40.800 0.002 0.000 1.093 434 D HN 0.257 nan 8.370 nan 0.000 0.515 435 A N -0.488 122.333 122.820 0.002 0.000 1.972 435 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 435 A C 2.180 179.765 177.584 0.002 0.000 1.169 435 A CA 1.717 53.755 52.037 0.002 0.000 0.635 435 A CB -0.706 18.294 19.000 0.001 0.000 0.810 435 A HN 0.602 nan 8.150 nan 0.000 0.446 436 R N -0.758 119.743 120.500 0.001 0.000 2.075 436 R HA -0.061 4.279 4.340 -0.000 0.000 0.226 436 R C 2.487 178.788 176.300 0.002 0.000 1.114 436 R CA 1.431 57.531 56.100 0.000 0.000 0.972 436 R CB -0.337 29.962 30.300 -0.001 0.000 0.869 436 R HN 0.487 nan 8.270 nan 0.000 0.437 437 S N 0.755 116.457 115.700 0.003 0.000 2.359 437 S HA -0.180 4.290 4.470 -0.000 0.000 0.224 437 S C 1.265 175.868 174.600 0.006 0.000 1.035 437 S CA 1.945 60.148 58.200 0.004 0.000 1.018 437 S CB -0.354 62.849 63.200 0.004 0.000 0.876 437 S HN 0.364 nan 8.310 nan 0.000 0.448 438 D N 0.867 121.271 120.400 0.007 0.000 2.123 438 D HA -0.088 4.552 4.640 -0.000 0.000 0.196 438 D C 1.879 178.186 176.300 0.011 0.000 0.992 438 D CA 1.133 55.139 54.000 0.009 0.000 0.833 438 D CB -0.562 40.244 40.800 0.009 0.000 0.954 438 D HN 0.399 nan 8.370 nan 0.000 0.455 439 L N 0.379 121.606 121.223 0.007 0.000 2.027 439 L HA -0.085 4.255 4.340 -0.000 0.000 0.206 439 L C 2.108 178.982 176.870 0.007 0.000 1.074 439 L CA 1.380 56.223 54.840 0.005 0.000 0.745 439 L CB -0.468 41.590 42.059 -0.002 0.000 0.898 439 L HN 0.028 nan 8.230 nan 0.000 0.433 440 L N -1.055 120.172 121.223 0.006 0.000 2.017 440 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 440 L C 2.751 179.628 176.870 0.012 0.000 1.073 440 L CA 1.577 56.421 54.840 0.007 0.000 0.745 440 L CB -1.106 40.956 42.059 0.005 0.000 0.894 440 L HN 0.428 nan 8.230 nan 0.000 0.432 441 S N 0.021 115.728 115.700 0.013 0.000 2.365 441 S HA -0.255 4.215 4.470 -0.000 0.000 0.225 441 S C 2.121 176.735 174.600 0.023 0.000 1.039 441 S CA 1.496 59.706 58.200 0.016 0.000 1.033 441 S CB -0.160 63.049 63.200 0.014 0.000 0.887 441 S HN 0.443 nan 8.310 nan 0.000 0.447 442 A N 1.016 123.853 122.820 0.027 0.000 1.933 442 A HA 0.054 4.374 4.320 -0.000 0.000 0.218 442 A C 2.147 179.760 177.584 0.048 0.000 1.175 442 A CA 1.403 53.466 52.037 0.043 0.000 0.628 442 A CB -0.724 18.303 19.000 0.046 0.000 0.814 442 A HN 0.640 nan 8.150 nan 0.000 0.444 443 I N -0.773 119.815 120.570 0.030 0.000 2.226 443 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 443 I C 2.713 178.850 176.117 0.033 0.000 1.100 443 I CA 1.298 62.614 61.300 0.027 0.000 1.374 443 I CB -0.270 37.737 38.000 0.012 0.000 1.057 443 I HN 0.293 nan 8.210 nan 0.000 0.413 444 R N 0.246 120.763 120.500 0.027 0.000 2.115 444 R HA -0.159 4.180 4.340 -0.000 0.000 0.230 444 R C 2.173 178.491 176.300 0.029 0.000 1.111 444 R CA 1.102 57.217 56.100 0.024 0.000 0.976 444 R CB -0.249 30.062 30.300 0.018 0.000 0.870 444 R HN 0.493 nan 8.270 nan 0.000 0.445 445 Q N -0.370 119.451 119.800 0.036 0.000 2.311 445 Q HA 0.081 4.421 4.340 -0.000 0.000 0.203 445 Q C 0.687 176.716 176.000 0.048 0.000 0.954 445 Q CA 0.577 56.402 55.803 0.036 0.000 0.885 445 Q CB 0.508 29.268 28.738 0.035 0.000 0.963 445 Q HN 0.433 nan 8.270 nan 0.000 0.471 446 G N 0.302 109.148 108.800 0.076 0.000 2.610 446 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.304 446 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.304 446 G C -1.329 173.689 174.900 0.197 0.000 1.309 446 G CA -0.549 44.615 45.100 0.106 0.000 0.906 446 G HN 0.160 nan 8.290 nan 0.000 0.521 447 F N -0.083 119.867 119.950 -0.000 0.000 2.628 447 F HA 0.625 5.152 4.527 -0.000 0.000 0.309 447 F C -0.064 175.736 175.800 -0.000 0.000 1.108 447 F CA -0.535 57.465 58.000 -0.000 0.000 0.971 447 F CB 2.108 41.108 39.000 -0.000 0.000 1.279 447 F HN 0.686 nan 8.300 nan 0.000 0.441 448 Q N 6.250 125.755 119.800 -0.492 0.000 2.369 448 Q HA 0.388 4.728 4.340 -0.000 0.000 0.247 448 Q C -1.257 174.686 176.000 -0.095 0.000 1.083 448 Q CA -0.215 55.431 55.803 -0.262 0.000 0.905 448 Q CB 0.378 28.928 28.738 -0.313 0.000 1.305 448 Q HN 0.678 nan 8.270 nan 0.000 0.465 449 L N 3.685 124.959 121.223 0.085 0.000 2.395 449 L HA 0.377 4.717 4.340 -0.000 0.000 0.269 449 L C 0.523 177.436 176.870 0.071 0.000 1.133 449 L CA -0.503 54.430 54.840 0.155 0.000 0.812 449 L CB 0.827 42.970 42.059 0.139 0.000 1.125 449 L HN 0.527 nan 8.230 nan 0.000 0.452 450 R N 2.250 122.796 120.500 0.077 0.000 2.491 450 R HA 0.194 4.534 4.340 -0.000 0.000 0.283 450 R C -0.203 176.117 176.300 0.034 0.000 1.072 450 R CA -0.558 55.568 56.100 0.043 0.000 1.048 450 R CB 0.445 30.772 30.300 0.046 0.000 0.983 450 R HN 0.470 nan 8.270 nan 0.000 0.450 451 R N 1.660 122.173 120.500 0.021 0.000 2.489 451 R HA 0.061 4.401 4.340 -0.000 0.000 0.287 451 R C -0.501 175.809 176.300 0.017 0.000 1.053 451 R CA 0.046 56.156 56.100 0.017 0.000 1.036 451 R CB 0.693 30.999 30.300 0.010 0.000 0.966 451 R HN 0.282 nan 8.270 nan 0.000 0.432 452 V N 4.991 124.914 119.914 0.016 0.000 2.350 452 V HA 0.090 4.210 4.120 -0.000 0.000 0.276 452 V C 0.292 176.392 176.094 0.010 0.000 1.028 452 V CA -0.595 61.713 62.300 0.013 0.000 0.860 452 V CB 1.343 33.174 31.823 0.014 0.000 0.990 452 V HN 0.615 nan 8.190 nan 0.000 0.453 453 E N 3.299 123.504 120.200 0.008 0.000 2.374 453 E HA 0.243 4.593 4.350 -0.000 0.000 0.260 453 E C 0.220 176.824 176.600 0.006 0.000 1.101 453 E CA -0.280 56.124 56.400 0.007 0.000 0.907 453 E CB 1.073 30.777 29.700 0.006 0.000 1.014 453 E HN 0.730 nan 8.360 nan 0.000 0.427 454 E N 0.000 120.203 120.200 0.005 0.000 2.725 454 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 454 E CA 0.000 56.403 56.400 0.004 0.000 0.976 454 E CB 0.000 29.702 29.700 0.004 0.000 0.812 454 E HN 0.000 nan 8.360 nan 0.000 0.440