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_C DATA FIRST_RESID 400 DATA SEQUENCE HHLGGAKQAG AV 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 400 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 400 H C 0.000 175.328 175.328 -0.000 0.000 0.993 400 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 400 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 401 H N -0.044 119.026 119.070 -0.000 0.000 2.990 401 H HA 0.982 5.538 4.556 -0.000 0.000 0.343 401 H C -1.681 173.647 175.328 -0.000 0.000 1.270 401 H CA -0.316 55.732 56.048 -0.000 0.000 1.118 401 H CB 1.997 31.759 29.762 -0.000 0.000 1.861 401 H HN 1.476 9.756 8.280 -0.000 0.000 0.544 402 L N 1.291 122.514 121.223 -0.000 0.000 2.516 402 L HA 0.715 5.055 4.340 -0.000 0.000 0.267 402 L C 0.330 177.200 176.870 -0.000 0.000 0.957 402 L CA 0.311 55.151 54.840 -0.000 0.000 0.860 402 L CB 1.665 43.724 42.059 -0.000 0.000 1.265 402 L HN 1.338 9.568 8.230 -0.000 0.000 0.403 403 G N 1.787 110.587 108.800 -0.000 0.000 3.075 403 G HA2 0.886 4.846 3.960 -0.000 0.000 0.253 403 G HA3 0.886 4.846 3.960 -0.000 0.000 0.253 403 G C -0.788 174.112 174.900 -0.000 0.000 1.353 403 G CA -0.483 44.617 45.100 -0.000 0.000 1.051 403 G HN 1.066 9.356 8.290 -0.000 0.000 0.553 404 G N -2.305 106.495 108.800 -0.000 0.000 2.547 404 G HA2 0.708 4.668 3.960 -0.000 0.000 0.291 404 G HA3 0.708 4.668 3.960 -0.000 0.000 0.291 404 G C -1.301 173.599 174.900 -0.000 0.000 1.471 404 G CA 0.370 45.470 45.100 -0.000 0.000 0.798 404 G HN 1.466 9.756 8.290 -0.000 0.000 0.504 405 A N 0.282 123.102 122.820 -0.000 0.000 2.384 405 A HA 0.934 5.254 4.320 -0.000 0.000 0.312 405 A C -0.474 177.110 177.584 -0.000 0.000 1.113 405 A CA -0.733 51.304 52.037 -0.000 0.000 0.779 405 A CB 2.119 21.119 19.000 -0.000 0.000 1.307 405 A HN 0.748 8.898 8.150 -0.000 0.000 0.436 406 K N 0.687 121.087 120.400 -0.000 0.000 2.371 406 K HA 0.561 4.881 4.320 -0.000 0.000 0.251 406 K C -1.201 175.399 176.600 -0.000 0.000 0.934 406 K CA -0.326 55.961 56.287 -0.000 0.000 0.798 406 K CB 1.657 34.157 32.500 -0.000 0.000 1.204 406 K HN 0.834 9.084 8.250 -0.000 0.000 0.427 407 Q N 1.160 120.960 119.800 -0.000 0.000 2.397 407 Q HA 0.620 4.960 4.340 -0.000 0.000 0.275 407 Q C -1.398 174.602 176.000 -0.000 0.000 1.090 407 Q CA -1.053 54.750 55.803 -0.000 0.000 0.809 407 Q CB 2.351 31.089 28.738 -0.000 0.000 1.362 407 Q HN 0.675 8.945 8.270 -0.000 0.000 0.431 408 A N 0.621 123.441 122.820 -0.000 0.000 2.311 408 A HA 1.001 5.321 4.320 -0.000 0.000 0.334 408 A C -0.303 177.281 177.584 -0.000 0.000 1.139 408 A CA -0.005 52.032 52.037 -0.000 0.000 0.830 408 A CB 1.496 20.496 19.000 -0.000 0.000 1.234 408 A HN 0.748 8.898 8.150 -0.000 0.000 0.483 409 G N -1.455 107.345 108.800 -0.000 0.000 2.506 409 G HA2 0.690 4.650 3.960 -0.000 0.000 0.292 409 G HA3 0.690 4.650 3.960 -0.000 0.000 0.292 409 G C -0.701 174.199 174.900 -0.000 0.000 1.425 409 G CA 0.063 45.163 45.100 -0.000 0.000 0.788 409 G HN 1.614 9.904 8.290 -0.000 0.000 0.490 410 A N -0.426 122.394 122.820 -0.000 0.000 2.340 410 A HA 0.734 5.054 4.320 -0.000 0.000 0.268 410 A C 0.844 178.428 177.584 -0.000 0.000 1.100 410 A CA -0.291 51.746 52.037 -0.000 0.000 0.803 410 A CB 0.694 19.694 19.000 -0.000 0.000 1.043 410 A HN 1.345 9.495 8.150 -0.000 0.000 0.488 411 V N 0.000 119.914 119.914 -0.000 0.000 2.409 411 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 411 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 411 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 411 V HN 0.000 8.190 8.190 -0.000 0.000 0.556