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 2vr3_1_D DATA FIRST_RESID 399 DATA SEQUENCE QHHLGGAKQA GAV 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 399 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 399 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 399 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 399 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 400 H N -1.019 118.051 119.070 -0.000 0.000 2.851 400 H HA 0.825 5.381 4.556 -0.000 0.000 0.372 400 H C -0.802 174.526 175.328 -0.000 0.000 1.158 400 H CA 0.198 56.246 56.048 -0.000 0.000 1.159 400 H CB 1.314 31.076 29.762 -0.000 0.000 1.757 400 H HN 1.056 9.336 8.280 -0.000 0.000 0.546 401 H N 0.430 119.500 119.070 -0.000 0.000 2.754 401 H HA 0.818 5.374 4.556 -0.000 0.000 0.352 401 H C -1.068 174.260 175.328 -0.000 0.000 1.213 401 H CA -0.061 55.987 56.048 -0.000 0.000 1.244 401 H CB 1.708 31.470 29.762 -0.000 0.000 1.843 401 H HN 1.040 9.320 8.280 -0.000 0.000 0.587 402 L N 1.505 122.728 121.223 -0.000 0.000 2.438 402 L HA 0.762 5.102 4.340 -0.000 0.000 0.270 402 L C 0.136 177.006 176.870 -0.000 0.000 0.972 402 L CA 0.172 55.012 54.840 -0.000 0.000 0.831 402 L CB 1.688 43.747 42.059 -0.000 0.000 1.273 402 L HN 0.837 9.067 8.230 -0.000 0.000 0.405 403 G N 1.823 110.623 108.800 -0.000 0.000 2.932 403 G HA2 0.842 4.802 3.960 -0.000 0.000 0.283 403 G HA3 0.842 4.802 3.960 -0.000 0.000 0.283 403 G C -0.928 173.972 174.900 -0.000 0.000 1.336 403 G CA -0.577 44.523 45.100 -0.000 0.000 1.056 403 G HN 1.045 9.335 8.290 -0.000 0.000 0.522 404 G N -1.874 106.926 108.800 -0.000 0.000 2.691 404 G HA2 0.697 4.657 3.960 -0.000 0.000 0.298 404 G HA3 0.697 4.657 3.960 -0.000 0.000 0.298 404 G C -1.022 173.878 174.900 -0.000 0.000 1.471 404 G CA 0.358 45.458 45.100 -0.000 0.000 0.912 404 G HN 1.313 9.603 8.290 -0.000 0.000 0.553 405 A N -0.045 122.775 122.820 -0.000 0.000 2.320 405 A HA 1.058 5.378 4.320 -0.000 0.000 0.334 405 A C 0.133 177.717 177.584 -0.000 0.000 1.147 405 A CA 0.059 52.096 52.037 -0.000 0.000 0.820 405 A CB 1.410 20.410 19.000 -0.000 0.000 1.218 405 A HN 1.856 10.006 8.150 -0.000 0.000 0.482 406 K N 1.023 121.423 120.400 -0.000 0.000 2.378 406 K HA 0.725 5.045 4.320 -0.000 0.000 0.252 406 K C -0.850 175.750 176.600 -0.000 0.000 0.931 406 K CA -0.644 55.643 56.287 -0.000 0.000 0.794 406 K CB 1.369 33.869 32.500 -0.000 0.000 1.181 406 K HN 0.844 9.094 8.250 -0.000 0.000 0.425 407 Q N 0.274 120.074 119.800 -0.000 0.000 2.347 407 Q HA 0.692 5.032 4.340 -0.000 0.000 0.271 407 Q C -0.786 175.214 176.000 -0.000 0.000 1.064 407 Q CA -1.129 54.675 55.803 -0.000 0.000 0.800 407 Q CB 2.428 31.166 28.738 -0.000 0.000 1.304 407 Q HN 0.926 9.196 8.270 -0.000 0.000 0.438 408 A N 1.158 123.978 122.820 -0.000 0.000 2.293 408 A HA 0.927 5.247 4.320 -0.000 0.000 0.302 408 A C -0.008 177.576 177.584 -0.000 0.000 1.119 408 A CA 0.242 52.279 52.037 -0.000 0.000 0.823 408 A CB 0.927 19.927 19.000 -0.000 0.000 1.097 408 A HN 0.757 8.907 8.150 -0.000 0.000 0.491 409 G N -1.286 107.514 108.800 -0.000 0.000 2.600 409 G HA2 0.701 4.661 3.960 -0.000 0.000 0.293 409 G HA3 0.701 4.661 3.960 -0.000 0.000 0.293 409 G C -0.493 174.407 174.900 -0.000 0.000 1.408 409 G CA -0.019 45.081 45.100 -0.000 0.000 0.782 409 G HN 1.508 9.798 8.290 -0.000 0.000 0.482 410 A N -0.543 122.277 122.820 -0.000 0.000 2.351 410 A HA 0.661 4.981 4.320 -0.000 0.000 0.257 410 A C 0.883 178.467 177.584 -0.000 0.000 1.087 410 A CA -0.209 51.828 52.037 -0.000 0.000 0.798 410 A CB 0.530 19.530 19.000 -0.000 0.000 1.033 410 A HN 1.195 9.345 8.150 -0.000 0.000 0.488 411 V N 0.000 119.914 119.914 -0.000 0.000 0.000 411 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 411 V CA 0.000 62.300 62.300 -0.000 0.000 0.000 411 V CB 0.000 31.823 31.823 -0.000 0.000 0.000 411 V HN 0.000 8.190 8.190 -0.000 0.000 0.000