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 2gvf_1_B DATA FIRST_RESID 20 DATA SEQUENCE KGSVVIVGRI VLSGKPAIIP KK 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 20 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 20 K C 0.000 176.600 176.600 -0.000 0.000 0.988 20 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 20 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 21 G N 1.441 110.241 108.800 -0.000 0.000 2.491 21 G HA2 0.194 4.154 3.960 -0.000 0.000 0.242 21 G HA3 0.194 4.154 3.960 -0.000 0.000 0.242 21 G C -0.240 174.660 174.900 -0.000 0.000 1.266 21 G CA -0.215 44.885 45.100 -0.000 0.000 0.844 21 G HN 0.426 8.716 8.290 -0.000 0.000 0.571 22 S N -0.858 114.842 115.700 -0.000 0.000 2.584 22 S HA 0.189 4.659 4.470 -0.000 0.000 0.270 22 S C 0.546 175.146 174.600 -0.000 0.000 1.346 22 S CA -0.478 57.722 58.200 -0.000 0.000 1.018 22 S CB 1.322 64.522 63.200 -0.000 0.000 0.899 22 S HN 0.427 8.737 8.310 -0.000 0.000 0.542 23 V N 3.058 122.972 119.914 -0.000 0.000 2.488 23 V HA 0.247 4.367 4.120 -0.000 0.000 0.277 23 V C -0.148 175.946 176.094 -0.000 0.000 1.046 23 V CA -0.198 62.102 62.300 -0.000 0.000 0.986 23 V CB 1.179 33.002 31.823 -0.000 0.000 0.989 23 V HN 0.602 8.792 8.190 -0.000 0.000 0.475 24 V N 6.744 126.658 119.914 -0.000 0.000 2.459 24 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 24 V C 0.109 176.203 176.094 -0.000 0.000 1.029 24 V CA -0.649 61.651 62.300 -0.000 0.000 0.874 24 V CB 1.881 33.704 31.823 -0.000 0.000 0.985 24 V HN 0.636 8.826 8.190 -0.000 0.000 0.438 25 I N 5.051 125.621 120.570 -0.000 0.000 2.436 25 I HA 0.084 4.254 4.170 -0.000 0.000 0.289 25 I C 0.936 177.053 176.117 -0.000 0.000 1.083 25 I CA 0.210 61.510 61.300 -0.000 0.000 1.372 25 I CB 1.256 39.256 38.000 -0.000 0.000 1.408 25 I HN 0.642 8.852 8.210 -0.000 0.000 0.516 26 V N 2.939 122.853 119.914 -0.000 0.000 3.427 26 V HA 0.674 4.794 4.120 -0.000 0.000 0.305 26 V C 0.490 176.584 176.094 -0.000 0.000 1.412 26 V CA 0.302 62.602 62.300 -0.000 0.000 1.086 26 V CB -0.161 31.662 31.823 -0.000 0.000 0.964 26 V HN 0.855 9.045 8.190 -0.000 0.000 0.439 27 G N 0.622 109.422 108.800 -0.000 0.000 2.322 27 G HA2 0.568 4.528 3.960 -0.000 0.000 0.295 27 G HA3 0.568 4.528 3.960 -0.000 0.000 0.295 27 G C -1.547 173.353 174.900 -0.000 0.000 1.369 27 G CA -0.571 44.529 45.100 -0.000 0.000 0.821 27 G HN 0.622 8.912 8.290 -0.000 0.000 0.536 28 R N -0.572 119.928 120.500 -0.000 0.000 2.740 28 R HA 0.694 5.034 4.340 -0.000 0.000 0.273 28 R C -1.759 174.541 176.300 -0.000 0.000 0.998 28 R CA -0.832 55.268 56.100 -0.000 0.000 0.900 28 R CB 1.627 31.927 30.300 -0.000 0.000 1.223 28 R HN 0.484 8.754 8.270 -0.000 0.000 0.466 29 I N 2.671 123.241 120.570 -0.000 0.000 2.406 29 I HA 0.326 4.496 4.170 -0.000 0.000 0.290 29 I C -0.271 175.846 176.117 -0.000 0.000 0.999 29 I CA -1.033 60.267 61.300 -0.000 0.000 1.124 29 I CB 1.870 39.870 38.000 -0.000 0.000 1.289 29 I HN 0.347 8.557 8.210 -0.000 0.000 0.441 30 V N 7.434 127.348 119.914 -0.000 0.000 2.357 30 V HA 0.298 4.418 4.120 -0.000 0.000 0.284 30 V C 1.030 177.124 176.094 -0.000 0.000 1.018 30 V CA -0.323 61.977 62.300 -0.000 0.000 0.841 30 V CB 1.787 33.610 31.823 -0.000 0.000 0.991 30 V HN 0.603 8.793 8.190 -0.000 0.000 0.437 31 L N 2.987 124.210 121.223 -0.000 0.000 2.375 31 L HA 0.003 4.343 4.340 -0.000 0.000 0.215 31 L C 2.232 179.102 176.870 -0.000 0.000 1.108 31 L CA 0.791 55.631 54.840 -0.000 0.000 0.830 31 L CB -0.006 42.053 42.059 -0.000 0.000 0.959 31 L HN 0.810 9.040 8.230 -0.000 0.000 0.457 32 S N -0.315 115.385 115.700 -0.000 0.000 2.603 32 S HA 0.070 4.540 4.470 -0.000 0.000 0.229 32 S C 1.078 175.678 174.600 -0.000 0.000 0.972 32 S CA 0.017 58.217 58.200 -0.000 0.000 0.935 32 S CB -0.708 62.492 63.200 -0.000 0.000 0.769 32 S HN 0.284 8.594 8.310 -0.000 0.000 0.536 33 G N 1.003 109.803 108.800 -0.000 0.000 2.444 33 G HA2 0.507 4.467 3.960 -0.000 0.000 0.268 33 G HA3 0.507 4.467 3.960 -0.000 0.000 0.268 33 G C -0.593 174.307 174.900 -0.000 0.000 1.203 33 G CA -0.803 44.297 45.100 -0.000 0.000 0.835 33 G HN 0.335 8.625 8.290 -0.000 0.000 0.543 34 K N 1.349 121.749 120.400 -0.000 0.000 2.281 34 K HA 0.407 4.727 4.320 -0.000 0.000 0.242 34 K C -2.334 174.266 176.600 -0.000 0.000 0.971 34 K CA -1.425 54.862 56.287 -0.000 0.000 0.834 34 K CB 1.612 34.112 32.500 -0.000 0.000 1.181 34 K HN 0.287 8.537 8.250 -0.000 0.000 0.435 35 P HA 0.024 4.444 4.420 -0.000 0.000 0.264 35 P C -1.472 175.828 177.300 -0.000 0.000 1.179 35 P CA 0.124 63.224 63.100 -0.000 0.000 0.763 35 P CB 0.500 32.200 31.700 -0.000 0.000 0.806 36 A N 2.557 125.377 122.820 -0.000 0.000 2.574 36 A HA 0.531 4.851 4.320 -0.000 0.000 0.297 36 A C -0.730 176.854 177.584 -0.000 0.000 1.062 36 A CA -0.735 51.302 52.037 -0.000 0.000 0.686 36 A CB 0.994 19.994 19.000 -0.000 0.000 1.285 36 A HN 0.479 8.629 8.150 -0.000 0.000 0.403 37 I N 2.705 123.275 120.570 -0.000 0.000 2.421 37 I HA 0.097 4.267 4.170 -0.000 0.000 0.291 37 I C -0.039 176.078 176.117 -0.000 0.000 1.089 37 I CA 0.060 61.359 61.300 -0.000 0.000 1.354 37 I CB 0.387 38.387 38.000 -0.000 0.000 1.413 37 I HN 0.457 8.667 8.210 -0.000 0.000 0.513 38 I N 9.668 130.238 120.570 -0.000 0.000 2.752 38 I HA -0.015 4.155 4.170 -0.000 0.000 0.286 38 I C -1.430 174.687 176.117 -0.000 0.000 1.180 38 I CA -1.202 60.098 61.300 -0.000 0.000 1.404 38 I CB -0.360 37.640 38.000 -0.000 0.000 1.389 38 I HN 0.381 8.591 8.210 -0.000 0.000 0.549 39 P HA 0.053 4.473 4.420 -0.000 0.000 0.267 39 P C -0.866 176.434 177.300 -0.000 0.000 1.205 39 P CA -0.212 62.888 63.100 -0.000 0.000 0.765 39 P CB 0.494 32.194 31.700 -0.000 0.000 0.828 40 K N 4.315 124.715 120.400 -0.000 0.000 2.338 40 K HA 0.190 4.510 4.320 -0.000 0.000 0.290 40 K C 0.687 177.287 176.600 -0.000 0.000 1.069 40 K CA -0.053 56.234 56.287 -0.000 0.000 0.941 40 K CB 0.333 32.833 32.500 -0.000 0.000 1.023 40 K HN 0.545 8.795 8.250 -0.000 0.000 0.477 41 K N 0.000 120.400 120.400 -0.000 0.000 2.780 41 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 41 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 41 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 41 K HN 0.000 8.250 8.250 -0.000 0.000 0.543