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 2oc8_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 0.742 109.542 108.800 -0.000 0.000 2.491 21 G HA2 0.213 4.173 3.960 -0.000 0.000 0.242 21 G HA3 0.213 4.173 3.960 -0.000 0.000 0.242 21 G C -0.435 174.465 174.900 -0.000 0.000 1.266 21 G CA -0.105 44.995 45.100 -0.000 0.000 0.844 21 G HN 0.316 8.606 8.290 -0.000 0.000 0.571 22 S N -0.454 115.246 115.700 -0.000 0.000 2.580 22 S HA 0.230 4.700 4.470 -0.000 0.000 0.274 22 S C 0.627 175.227 174.600 -0.000 0.000 1.329 22 S CA -0.569 57.631 58.200 -0.000 0.000 1.036 22 S CB 1.348 64.548 63.200 -0.000 0.000 0.919 22 S HN 0.454 8.764 8.310 -0.000 0.000 0.515 23 V N 3.688 123.602 119.914 -0.000 0.000 2.637 23 V HA 0.208 4.328 4.120 -0.000 0.000 0.296 23 V C 0.093 176.187 176.094 -0.000 0.000 1.046 23 V CA -0.043 62.257 62.300 -0.000 0.000 1.066 23 V CB 1.088 32.911 31.823 -0.000 0.000 0.968 23 V HN 0.605 8.795 8.190 -0.000 0.000 0.483 24 V N 6.078 125.992 119.914 -0.000 0.000 2.604 24 V HA 0.456 4.576 4.120 -0.000 0.000 0.305 24 V C -0.045 176.049 176.094 -0.000 0.000 1.043 24 V CA -0.649 61.651 62.300 -0.000 0.000 0.888 24 V CB 2.098 33.921 31.823 -0.000 0.000 0.995 24 V HN 0.645 8.835 8.190 -0.000 0.000 0.429 25 I N 4.936 125.506 120.570 -0.000 0.000 2.379 25 I HA 0.130 4.300 4.170 -0.000 0.000 0.290 25 I C 0.935 177.052 176.117 -0.000 0.000 1.063 25 I CA 0.055 61.355 61.300 -0.000 0.000 1.351 25 I CB 1.287 39.287 38.000 -0.000 0.000 1.410 25 I HN 0.606 8.816 8.210 -0.000 0.000 0.505 26 V N 2.768 122.682 119.914 -0.000 0.000 3.578 26 V HA 0.659 4.779 4.120 -0.000 0.000 0.290 26 V C 0.589 176.683 176.094 -0.000 0.000 1.376 26 V CA 0.364 62.664 62.300 -0.000 0.000 1.083 26 V CB -0.303 31.520 31.823 -0.000 0.000 0.911 26 V HN 0.877 9.067 8.190 -0.000 0.000 0.433 27 G N 0.687 109.487 108.800 -0.000 0.000 2.321 27 G HA2 0.609 4.569 3.960 -0.000 0.000 0.296 27 G HA3 0.609 4.569 3.960 -0.000 0.000 0.296 27 G C -1.338 173.562 174.900 -0.000 0.000 1.287 27 G CA -0.573 44.528 45.100 -0.000 0.000 0.846 27 G HN 0.752 9.042 8.290 -0.000 0.000 0.508 28 R N -1.399 119.101 120.500 -0.000 0.000 2.734 28 R HA 0.791 5.131 4.340 -0.000 0.000 0.271 28 R C -1.698 174.602 176.300 -0.000 0.000 1.021 28 R CA -1.057 55.043 56.100 -0.000 0.000 0.893 28 R CB 1.584 31.884 30.300 -0.000 0.000 1.244 28 R HN 0.484 8.754 8.270 -0.000 0.000 0.464 29 I N 2.058 122.628 120.570 -0.000 0.000 2.447 29 I HA 0.315 4.485 4.170 -0.000 0.000 0.287 29 I C -0.804 175.313 176.117 -0.000 0.000 1.023 29 I CA -1.290 60.010 61.300 -0.000 0.000 1.083 29 I CB 2.382 40.382 38.000 -0.000 0.000 1.245 29 I HN 0.334 8.544 8.210 -0.000 0.000 0.434 30 V N 7.321 127.235 119.914 -0.000 0.000 2.370 30 V HA 0.278 4.398 4.120 -0.000 0.000 0.283 30 V C 0.748 176.842 176.094 -0.000 0.000 1.023 30 V CA -0.258 62.042 62.300 -0.000 0.000 0.857 30 V CB 1.720 33.543 31.823 -0.000 0.000 0.985 30 V HN 0.680 8.870 8.190 -0.000 0.000 0.443 31 L N 3.067 124.290 121.223 -0.000 0.000 2.416 31 L HA 0.014 4.354 4.340 -0.000 0.000 0.216 31 L C 2.277 179.147 176.870 -0.000 0.000 1.098 31 L CA 0.731 55.571 54.840 -0.000 0.000 0.840 31 L CB 0.132 42.191 42.059 -0.000 0.000 0.981 31 L HN 0.822 9.052 8.230 -0.000 0.000 0.462 32 S N -0.310 115.390 115.700 -0.000 0.000 2.603 32 S HA 0.045 4.515 4.470 -0.000 0.000 0.229 32 S C 1.170 175.770 174.600 -0.000 0.000 0.972 32 S CA 0.091 58.291 58.200 -0.000 0.000 0.935 32 S CB -0.820 62.380 63.200 -0.000 0.000 0.769 32 S HN 0.277 8.587 8.310 -0.000 0.000 0.536 33 G N 1.807 110.607 108.800 -0.000 0.000 2.527 33 G HA2 0.449 4.409 3.960 -0.000 0.000 0.248 33 G HA3 0.449 4.409 3.960 -0.000 0.000 0.248 33 G C -0.441 174.459 174.900 -0.000 0.000 1.231 33 G CA -0.885 44.215 45.100 -0.000 0.000 0.838 33 G HN 0.607 8.897 8.290 -0.000 0.000 0.570 34 K N 1.279 121.679 120.400 -0.000 0.000 2.385 34 K HA 0.632 4.952 4.320 -0.000 0.000 0.248 34 K C -2.841 173.759 176.600 -0.000 0.000 0.955 34 K CA -1.713 54.574 56.287 -0.000 0.000 0.816 34 K CB 1.380 33.880 32.500 -0.000 0.000 1.250 34 K HN 0.210 8.460 8.250 -0.000 0.000 0.434 35 P HA 0.089 4.509 4.420 -0.000 0.000 0.264 35 P C -1.388 175.912 177.300 -0.000 0.000 1.179 35 P CA -0.001 63.099 63.100 -0.000 0.000 0.763 35 P CB 0.565 32.265 31.700 -0.000 0.000 0.806 36 A N 2.771 125.591 122.820 -0.000 0.000 2.574 36 A HA 0.513 4.833 4.320 -0.000 0.000 0.297 36 A C -0.894 176.690 177.584 -0.000 0.000 1.062 36 A CA -0.698 51.339 52.037 -0.000 0.000 0.686 36 A CB 1.127 20.127 19.000 -0.000 0.000 1.285 36 A HN 0.404 8.554 8.150 -0.000 0.000 0.403 37 I N 2.787 123.357 120.570 -0.000 0.000 2.505 37 I HA 0.097 4.267 4.170 -0.000 0.000 0.287 37 I C 0.429 176.546 176.117 -0.000 0.000 1.104 37 I CA 0.214 61.514 61.300 -0.000 0.000 1.387 37 I CB -0.318 37.682 38.000 -0.000 0.000 1.404 37 I HN 0.457 8.667 8.210 -0.000 0.000 0.528 38 I N 8.762 129.332 120.570 -0.000 0.000 2.742 38 I HA -0.003 4.167 4.170 -0.000 0.000 0.287 38 I C -1.795 174.322 176.117 -0.000 0.000 1.186 38 I CA -1.184 60.116 61.300 -0.000 0.000 1.417 38 I CB -0.192 37.808 38.000 -0.000 0.000 1.377 38 I HN 0.274 8.484 8.210 -0.000 0.000 0.556 39 P HA 0.010 4.430 4.420 -0.000 0.000 0.264 39 P C -1.011 176.289 177.300 -0.000 0.000 1.193 39 P CA -0.057 63.043 63.100 -0.000 0.000 0.763 39 P CB 0.394 32.094 31.700 -0.000 0.000 0.810 40 K N 4.179 124.579 120.400 -0.000 0.000 2.250 40 K HA 0.283 4.603 4.320 -0.000 0.000 0.285 40 K C 0.382 176.982 176.600 -0.000 0.000 1.097 40 K CA -0.074 56.213 56.287 -0.000 0.000 0.913 40 K CB 0.310 32.810 32.500 -0.000 0.000 1.179 40 K HN 0.198 8.448 8.250 -0.000 0.000 0.462 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