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_E 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 -0.187 120.313 120.500 -0.000 0.000 2.513 434 R HA 0.152 4.492 4.340 -0.000 0.000 0.245 434 R C 1.503 177.803 176.300 -0.000 0.000 0.908 434 R CA 0.790 56.890 56.100 -0.000 0.000 1.023 434 R CB 0.272 30.572 30.300 -0.000 0.000 1.338 434 R HN 0.205 8.475 8.270 -0.000 0.000 0.575 435 D N 0.692 121.092 120.400 -0.000 0.000 2.218 435 D HA -0.092 4.548 4.640 -0.000 0.000 0.204 435 D C 1.393 177.693 176.300 -0.000 0.000 0.976 435 D CA 1.433 55.432 54.000 -0.000 0.000 0.853 435 D CB 0.195 40.995 40.800 -0.000 0.000 0.939 435 D HN 0.326 8.696 8.370 -0.000 0.000 0.481 436 A N -0.390 122.430 122.820 -0.000 0.000 2.206 436 A HA 0.113 4.433 4.320 -0.000 0.000 0.211 436 A C 1.890 179.474 177.584 -0.000 0.000 1.158 436 A CA 0.362 52.399 52.037 -0.000 0.000 0.761 436 A CB -0.510 18.490 19.000 -0.000 0.000 0.801 436 A HN 0.370 8.520 8.150 -0.000 0.000 0.473 437 L N -1.469 119.754 121.223 -0.000 0.000 2.313 437 L HA 0.127 4.467 4.340 -0.000 0.000 0.214 437 L C 1.501 178.371 176.870 -0.000 0.000 1.119 437 L CA 1.535 56.375 54.840 -0.000 0.000 0.809 437 L CB -0.188 41.871 42.059 -0.000 0.000 0.933 437 L HN 0.245 8.475 8.230 -0.000 0.000 0.449 438 L N -1.441 119.782 121.223 -0.000 0.000 2.537 438 L HA 0.134 4.474 4.340 -0.000 0.000 0.224 438 L C 2.028 178.898 176.870 -0.000 0.000 1.065 438 L CA 0.637 55.477 54.840 -0.000 0.000 0.860 438 L CB -0.832 41.227 42.059 -0.000 0.000 1.086 438 L HN 0.104 8.334 8.230 -0.000 0.000 0.482 439 D N 0.113 120.513 120.400 -0.000 0.000 2.133 439 D HA -0.245 4.395 4.640 -0.000 0.000 0.195 439 D C 2.008 178.308 176.300 -0.000 0.000 0.997 439 D CA 1.470 55.471 54.000 -0.000 0.000 0.840 439 D CB 0.323 41.123 40.800 -0.000 0.000 0.947 439 D HN 0.389 8.759 8.370 -0.000 0.000 0.452 440 Q N -0.369 119.431 119.800 -0.000 0.000 2.049 440 Q HA -0.002 4.338 4.340 -0.000 0.000 0.198 440 Q C 2.566 178.566 176.000 -0.000 0.000 0.971 440 Q CA 0.532 56.335 55.803 -0.000 0.000 0.833 440 Q CB 0.095 28.833 28.738 -0.000 0.000 0.896 440 Q HN 0.340 8.610 8.270 -0.000 0.000 0.434 441 I N 0.449 121.019 120.570 -0.000 0.000 2.423 441 I HA -0.310 3.860 4.170 -0.000 0.000 0.254 441 I C 2.116 178.233 176.117 -0.000 0.000 1.151 441 I CA 1.091 62.391 61.300 -0.000 0.000 1.421 441 I CB -0.126 37.874 38.000 -0.000 0.000 1.079 441 I HN 0.173 8.383 8.210 -0.000 0.000 0.431 442 R N 0.072 120.572 120.500 -0.000 0.000 2.056 442 R HA -0.113 4.227 4.340 -0.000 0.000 0.227 442 R C 2.393 178.693 176.300 -0.000 0.000 1.149 442 R CA 0.916 57.016 56.100 -0.000 0.000 0.937 442 R CB -0.405 29.895 30.300 -0.000 0.000 0.835 442 R HN 0.239 8.509 8.270 -0.000 0.000 0.430 443 Q N 0.052 119.852 119.800 -0.000 0.000 2.062 443 Q HA -0.074 4.266 4.340 -0.000 0.000 0.209 443 Q C 1.013 177.013 176.000 -0.000 0.000 0.996 443 Q CA 1.794 57.597 55.803 -0.000 0.000 0.859 443 Q CB -0.374 28.364 28.738 -0.000 0.000 0.920 443 Q HN 0.535 8.805 8.270 -0.000 0.000 0.415 444 G N -0.301 108.499 108.800 -0.000 0.000 2.384 444 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.668 444 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.668 444 G C -1.237 173.663 174.900 -0.000 0.000 1.280 444 G CA -0.269 44.831 45.100 -0.000 0.000 0.992 444 G HN 0.269 8.559 8.290 -0.000 0.000 0.512 445 I N -1.437 119.133 120.570 -0.000 0.000 3.181 445 I HA 0.675 4.845 4.170 -0.000 0.000 0.311 445 I C -1.310 174.807 176.117 -0.000 0.000 1.287 445 I CA -1.005 60.295 61.300 -0.000 0.000 0.958 445 I CB 2.256 40.256 38.000 -0.000 0.000 1.294 445 I HN 0.721 8.931 8.210 -0.000 0.000 0.467 446 Q N 4.617 124.417 119.800 -0.000 0.000 2.508 446 Q HA 0.490 4.830 4.340 -0.000 0.000 0.247 446 Q C -1.818 174.182 176.000 -0.000 0.000 1.047 446 Q CA -0.334 55.469 55.803 -0.000 0.000 0.783 446 Q CB 0.698 29.436 28.738 -0.000 0.000 1.172 446 Q HN 0.507 8.777 8.270 -0.000 0.000 0.515 447 L N 3.051 124.274 121.223 -0.000 0.000 2.455 447 L HA 0.243 4.583 4.340 -0.000 0.000 0.272 447 L C 0.499 177.369 176.870 -0.000 0.000 1.174 447 L CA -0.135 54.705 54.840 -0.000 0.000 0.869 447 L CB 0.358 42.417 42.059 -0.000 0.000 1.130 447 L HN 0.403 8.633 8.230 -0.000 0.000 0.474 448 K N 1.818 122.218 120.400 -0.000 0.000 2.295 448 K HA 0.168 4.488 4.320 -0.000 0.000 0.270 448 K C 0.260 176.860 176.600 -0.000 0.000 1.011 448 K CA -0.312 55.975 56.287 -0.000 0.000 0.953 448 K CB 1.054 33.554 32.500 -0.000 0.000 0.956 448 K HN 0.558 8.808 8.250 -0.000 0.000 0.477 449 S N 0.836 116.536 115.700 -0.000 0.000 2.634 449 S HA 0.325 4.795 4.470 -0.000 0.000 0.261 449 S C -0.272 174.328 174.600 -0.000 0.000 1.271 449 S CA -0.840 57.360 58.200 -0.000 0.000 0.985 449 S CB 0.579 63.779 63.200 -0.000 0.000 0.968 449 S HN 0.308 8.618 8.310 -0.000 0.000 0.568 450 V N 1.287 121.201 119.914 -0.000 0.000 3.074 450 V HA 0.651 4.771 4.120 -0.000 0.000 0.314 450 V C 1.043 177.137 176.094 -0.000 0.000 1.117 450 V CA -0.397 61.903 62.300 -0.000 0.000 1.014 450 V CB 1.267 33.090 31.823 -0.000 0.000 1.057 450 V HN 1.010 9.200 8.190 -0.000 0.000 0.438 451 A N 0.127 122.947 122.820 -0.000 0.000 2.172 451 A HA 0.427 4.747 4.320 -0.000 0.000 0.216 451 A C 0.773 178.357 177.584 -0.000 0.000 1.154 451 A CA 1.866 53.903 52.037 -0.000 0.000 0.701 451 A CB -0.951 18.049 19.000 -0.000 0.000 0.789 451 A HN 1.454 9.604 8.150 -0.000 0.000 0.465 452 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