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 2vcp_1_D DATA FIRST_RESID 433 DATA SEQUENCE GRDALLDQIR QGIQLKSVAD 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 433 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 433 G C 0.000 174.900 174.900 -0.000 0.000 0.946 433 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 434 R N 0.383 120.883 120.500 -0.000 0.000 2.173 434 R HA 0.056 4.396 4.340 -0.000 0.000 0.208 434 R C 1.873 178.173 176.300 -0.000 0.000 1.035 434 R CA 1.377 57.477 56.100 -0.000 0.000 1.004 434 R CB -0.069 30.231 30.300 -0.000 0.000 0.917 434 R HN 0.216 8.486 8.270 -0.000 0.000 0.462 435 D N 0.550 120.950 120.400 -0.000 0.000 2.190 435 D HA -0.173 4.467 4.640 -0.000 0.000 0.200 435 D C 1.477 177.777 176.300 -0.000 0.000 0.992 435 D CA 1.619 55.619 54.000 -0.000 0.000 0.854 435 D CB 0.005 40.805 40.800 -0.000 0.000 0.936 435 D HN 0.357 8.727 8.370 -0.000 0.000 0.462 436 A N -0.534 122.286 122.820 -0.000 0.000 2.206 436 A HA 0.071 4.391 4.320 -0.000 0.000 0.211 436 A C 1.959 179.543 177.584 -0.000 0.000 1.158 436 A CA 0.570 52.607 52.037 -0.000 0.000 0.761 436 A CB -0.523 18.477 19.000 -0.000 0.000 0.801 436 A HN 0.380 8.530 8.150 -0.000 0.000 0.473 437 L N -1.341 119.882 121.223 -0.000 0.000 2.240 437 L HA 0.084 4.424 4.340 -0.000 0.000 0.211 437 L C 1.669 178.539 176.870 -0.000 0.000 1.106 437 L CA 1.500 56.340 54.840 -0.000 0.000 0.793 437 L CB -0.275 41.784 42.059 -0.000 0.000 0.927 437 L HN 0.244 8.474 8.230 -0.000 0.000 0.446 438 L N -1.117 120.106 121.223 -0.000 0.000 2.298 438 L HA 0.057 4.397 4.340 -0.000 0.000 0.209 438 L C 2.123 178.993 176.870 -0.000 0.000 1.084 438 L CA 0.900 55.740 54.840 -0.000 0.000 0.816 438 L CB -0.995 41.064 42.059 -0.000 0.000 0.967 438 L HN 0.156 8.386 8.230 -0.000 0.000 0.460 439 D N -0.125 120.275 120.400 -0.000 0.000 2.133 439 D HA -0.235 4.405 4.640 -0.000 0.000 0.195 439 D C 2.078 178.378 176.300 -0.000 0.000 0.997 439 D CA 1.368 55.367 54.000 -0.000 0.000 0.840 439 D CB 0.288 41.088 40.800 -0.000 0.000 0.947 439 D HN 0.404 8.774 8.370 -0.000 0.000 0.452 440 Q N -0.404 119.396 119.800 -0.000 0.000 2.033 440 Q HA 0.002 4.342 4.340 -0.000 0.000 0.196 440 Q C 2.609 178.609 176.000 -0.000 0.000 0.970 440 Q CA 0.540 56.343 55.803 -0.000 0.000 0.828 440 Q CB 0.044 28.782 28.738 -0.000 0.000 0.895 440 Q HN 0.323 8.593 8.270 -0.000 0.000 0.440 441 I N 0.699 121.269 120.570 -0.000 0.000 2.315 441 I HA -0.355 3.815 4.170 -0.000 0.000 0.251 441 I C 2.191 178.308 176.117 -0.000 0.000 1.125 441 I CA 1.276 62.576 61.300 -0.000 0.000 1.392 441 I CB -0.181 37.819 38.000 -0.000 0.000 1.065 441 I HN 0.176 8.386 8.210 -0.000 0.000 0.424 442 R N 0.056 120.556 120.500 -0.000 0.000 2.056 442 R HA -0.115 4.225 4.340 -0.000 0.000 0.227 442 R C 2.378 178.678 176.300 -0.000 0.000 1.149 442 R CA 0.918 57.018 56.100 -0.000 0.000 0.937 442 R CB -0.465 29.835 30.300 -0.000 0.000 0.835 442 R HN 0.246 8.516 8.270 -0.000 0.000 0.430 443 Q N 0.135 119.935 119.800 -0.000 0.000 2.133 443 Q HA -0.086 4.254 4.340 -0.000 0.000 0.208 443 Q C 1.015 177.015 176.000 -0.000 0.000 0.991 443 Q CA 1.751 57.554 55.803 -0.000 0.000 0.867 443 Q CB -0.376 28.362 28.738 -0.000 0.000 0.911 443 Q HN 0.550 8.820 8.270 -0.000 0.000 0.417 444 G N -0.263 108.537 108.800 -0.000 0.000 2.434 444 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.671 444 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.671 444 G C -1.107 173.793 174.900 -0.000 0.000 1.280 444 G CA -0.258 44.842 45.100 -0.000 0.000 0.975 444 G HN 0.271 8.561 8.290 -0.000 0.000 0.510 445 I N -1.664 118.906 120.570 -0.000 0.000 3.334 445 I HA 0.721 4.891 4.170 -0.000 0.000 0.316 445 I C -1.402 174.715 176.117 -0.000 0.000 1.251 445 I CA -1.033 60.267 61.300 -0.000 0.000 0.929 445 I CB 2.242 40.242 38.000 -0.000 0.000 1.317 445 I HN 0.760 8.970 8.210 -0.000 0.000 0.479 446 Q N 3.618 123.418 119.800 -0.000 0.000 2.558 446 Q HA 0.484 4.824 4.340 -0.000 0.000 0.252 446 Q C -1.928 174.072 176.000 -0.000 0.000 1.015 446 Q CA -0.312 55.491 55.803 -0.000 0.000 0.720 446 Q CB 0.872 29.610 28.738 -0.000 0.000 1.215 446 Q HN 0.511 8.781 8.270 -0.000 0.000 0.500 447 L N 3.218 124.441 121.223 -0.000 0.000 2.462 447 L HA 0.257 4.597 4.340 -0.000 0.000 0.272 447 L C 0.407 177.277 176.870 -0.000 0.000 1.166 447 L CA -0.147 54.693 54.840 -0.000 0.000 0.880 447 L CB 0.364 42.423 42.059 -0.000 0.000 1.142 447 L HN 0.393 8.623 8.230 -0.000 0.000 0.473 448 K N 2.232 122.632 120.400 -0.000 0.000 2.401 448 K HA 0.118 4.438 4.320 -0.000 0.000 0.278 448 K C 0.371 176.971 176.600 -0.000 0.000 1.018 448 K CA -0.193 56.094 56.287 -0.000 0.000 0.981 448 K CB 1.045 33.545 32.500 -0.000 0.000 0.933 448 K HN 0.596 8.846 8.250 -0.000 0.000 0.477 449 S N 1.637 117.337 115.700 -0.000 0.000 2.633 449 S HA 0.417 4.887 4.470 -0.000 0.000 0.257 449 S C -0.095 174.505 174.600 -0.000 0.000 1.265 449 S CA -0.689 57.511 58.200 -0.000 0.000 0.980 449 S CB 0.548 63.748 63.200 -0.000 0.000 1.017 449 S HN 0.331 8.641 8.310 -0.000 0.000 0.577 450 V N -0.652 119.262 119.914 -0.000 0.000 3.230 450 V HA 0.686 4.806 4.120 -0.000 0.000 0.302 450 V C 0.874 176.968 176.094 -0.000 0.000 1.421 450 V CA -0.358 61.942 62.300 -0.000 0.000 1.065 450 V CB 0.614 32.437 31.823 -0.000 0.000 1.097 450 V HN 1.532 9.722 8.190 -0.000 0.000 0.460 451 A N -0.490 122.330 122.820 -0.000 0.000 3.310 451 A HA -0.191 4.129 4.320 -0.000 0.000 0.240 451 A C 0.660 178.244 177.584 -0.000 0.000 0.530 451 A CA 3.509 55.546 52.037 -0.000 0.000 1.129 451 A CB -2.096 16.904 19.000 -0.000 0.000 1.333 451 A HN 2.747 10.897 8.150 -0.000 0.000 0.674 452 D N 0.000 120.400 120.400 -0.000 0.000 0.000 452 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 452 D CA 0.000 54.000 54.000 -0.000 0.000 0.000 452 D CB 0.000 40.800 40.800 -0.000 0.000 0.000 452 D HN 0.000 8.370 8.370 -0.000 0.000 0.000