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 3btr_1_B DATA FIRST_RESID 611 DATA SEQUENCE EAGMTLGARK LKKLG 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 611 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 611 E C 0.000 176.600 176.600 -0.000 0.000 1.382 611 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 611 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 612 A N 1.521 124.341 122.820 -0.000 0.000 2.261 612 A HA 0.988 5.308 4.320 -0.000 0.000 0.323 612 A C 0.446 178.030 177.584 -0.000 0.000 1.107 612 A CA -0.184 51.853 52.037 -0.000 0.000 0.883 612 A CB 1.219 20.219 19.000 -0.000 0.000 1.251 612 A HN 0.948 9.098 8.150 -0.000 0.000 0.502 613 G N -0.030 108.770 108.800 -0.000 0.000 2.299 613 G HA2 0.278 4.238 3.960 -0.000 0.000 0.219 613 G HA3 0.278 4.238 3.960 -0.000 0.000 0.219 613 G C -0.726 174.174 174.900 -0.000 0.000 2.786 613 G CA -0.745 44.355 45.100 -0.000 0.000 1.025 613 G HN 0.442 8.732 8.290 -0.000 0.000 0.582 614 M N 2.000 121.600 119.600 -0.000 0.000 2.146 614 M HA 0.261 4.741 4.480 -0.000 0.000 0.357 614 M C 1.735 178.035 176.300 -0.000 0.000 1.261 614 M CA -0.058 55.242 55.300 -0.000 0.000 1.106 614 M CB 0.892 33.492 32.600 -0.000 0.000 1.612 614 M HN 0.392 8.682 8.290 -0.000 0.000 0.470 615 T N 2.134 116.688 114.554 -0.000 0.000 2.962 615 T HA 0.086 4.436 4.350 -0.000 0.000 0.270 615 T C 1.217 175.917 174.700 -0.000 0.000 1.088 615 T CA 0.145 62.245 62.100 -0.000 0.000 1.127 615 T CB -0.229 68.639 68.868 -0.000 0.000 0.883 615 T HN 0.684 8.924 8.240 -0.000 0.000 0.493 616 L N -0.657 120.566 121.223 -0.000 0.000 7.194 616 L HA -0.215 4.125 4.340 -0.000 0.000 0.162 616 L C 1.412 178.282 176.870 -0.000 0.000 1.215 616 L CA 0.711 55.551 54.840 -0.000 0.000 1.466 616 L CB -1.195 40.864 42.059 -0.000 0.000 2.669 616 L HN 0.359 8.589 8.230 -0.000 0.000 1.094 617 G N -0.266 108.534 108.800 -0.000 0.000 3.562 617 G HA2 0.496 4.456 3.960 -0.000 0.000 0.279 617 G HA3 0.496 4.456 3.960 -0.000 0.000 0.279 617 G C 0.355 175.255 174.900 -0.000 0.000 1.314 617 G CA 0.427 45.527 45.100 -0.000 0.000 1.189 617 G HN 0.861 9.151 8.290 -0.000 0.000 0.562 618 A N 0.295 123.115 122.820 -0.000 0.000 2.488 618 A HA 0.396 4.716 4.320 -0.000 0.000 0.249 618 A C 1.525 179.109 177.584 -0.000 0.000 1.083 618 A CA -0.372 51.665 52.037 -0.000 0.000 0.768 618 A CB 0.485 19.485 19.000 -0.000 0.000 1.017 618 A HN 0.490 8.640 8.150 -0.000 0.000 0.496 619 R N 1.244 121.744 120.500 -0.000 0.000 2.075 619 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 619 R C -0.033 176.267 176.300 -0.000 0.000 1.126 619 R CA 1.222 57.322 56.100 -0.000 0.000 0.963 619 R CB -0.130 30.169 30.300 -0.000 0.000 0.858 619 R HN 0.685 8.955 8.270 -0.000 0.000 0.435 620 K N 0.411 120.811 120.400 -0.000 0.000 2.375 620 K HA 0.491 4.811 4.320 -0.000 0.000 0.249 620 K C -1.112 175.488 176.600 -0.000 0.000 0.942 620 K CA -0.508 55.779 56.287 -0.000 0.000 0.806 620 K CB 2.537 35.037 32.500 -0.000 0.000 1.227 620 K HN -0.110 8.140 8.250 -0.000 0.000 0.430 621 L N 2.398 123.621 121.223 -0.000 0.000 2.376 621 L HA 0.420 4.760 4.340 -0.000 0.000 0.275 621 L C -0.630 176.240 176.870 -0.000 0.000 0.987 621 L CA -0.822 54.018 54.840 -0.000 0.000 0.828 621 L CB 1.945 44.004 42.059 -0.000 0.000 1.249 621 L HN 0.525 8.755 8.230 -0.000 0.000 0.409 622 K N 3.864 124.264 120.400 -0.000 0.000 2.234 622 K HA 0.226 4.546 4.320 -0.000 0.000 0.282 622 K C -0.345 176.255 176.600 -0.000 0.000 1.039 622 K CA -0.577 55.710 56.287 -0.000 0.000 0.928 622 K CB 1.163 33.663 32.500 -0.000 0.000 1.039 622 K HN 0.420 8.670 8.250 -0.000 0.000 0.470 623 K N 6.248 126.648 120.400 -0.000 0.000 2.273 623 K HA 0.160 4.480 4.320 -0.000 0.000 0.287 623 K C -0.429 176.171 176.600 -0.000 0.000 1.089 623 K CA -0.410 55.877 56.287 -0.000 0.000 0.909 623 K CB 0.363 32.863 32.500 -0.000 0.000 1.123 623 K HN 0.581 8.831 8.250 -0.000 0.000 0.473 624 L N 3.101 124.324 121.223 -0.000 0.000 2.453 624 L HA 0.225 4.565 4.340 -0.000 0.000 0.261 624 L C 1.358 178.228 176.870 -0.000 0.000 1.179 624 L CA -0.400 54.440 54.840 -0.000 0.000 0.813 624 L CB 0.700 42.759 42.059 -0.000 0.000 1.110 624 L HN 0.806 9.036 8.230 -0.000 0.000 0.466 625 G N 0.000 108.800 108.800 -0.000 0.000 0.000 625 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 625 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 625 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 625 G HN 0.000 8.290 8.290 -0.000 0.000 0.000