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 2oc0_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 0.568 109.368 108.800 -0.000 0.000 2.606 21 G HA2 0.325 4.285 3.960 -0.000 0.000 0.252 21 G HA3 0.325 4.285 3.960 -0.000 0.000 0.252 21 G C -0.336 174.564 174.900 -0.000 0.000 1.206 21 G CA -0.318 44.782 45.100 -0.000 0.000 0.861 21 G HN 0.301 8.591 8.290 -0.000 0.000 0.561 22 S N -1.569 114.131 115.700 -0.000 0.000 2.614 22 S HA 0.296 4.766 4.470 -0.000 0.000 0.265 22 S C 0.411 175.011 174.600 -0.000 0.000 1.303 22 S CA -0.539 57.661 58.200 -0.000 0.000 1.000 22 S CB 1.492 64.692 63.200 -0.000 0.000 0.935 22 S HN 0.416 8.726 8.310 -0.000 0.000 0.551 23 V N 2.638 122.552 119.914 -0.000 0.000 2.530 23 V HA 0.261 4.381 4.120 -0.000 0.000 0.282 23 V C -0.112 175.982 176.094 -0.000 0.000 1.048 23 V CA -0.178 62.122 62.300 -0.000 0.000 0.997 23 V CB 1.158 32.981 31.823 -0.000 0.000 0.987 23 V HN 0.595 8.785 8.190 -0.000 0.000 0.477 24 V N 6.366 126.280 119.914 -0.000 0.000 2.555 24 V HA 0.453 4.573 4.120 -0.000 0.000 0.302 24 V C 0.014 176.108 176.094 -0.000 0.000 1.038 24 V CA -0.639 61.661 62.300 -0.000 0.000 0.887 24 V CB 1.989 33.812 31.823 -0.000 0.000 0.991 24 V HN 0.643 8.833 8.190 -0.000 0.000 0.434 25 I N 4.903 125.473 120.570 -0.000 0.000 2.379 25 I HA 0.118 4.288 4.170 -0.000 0.000 0.290 25 I C 0.919 177.036 176.117 -0.000 0.000 1.063 25 I CA 0.128 61.428 61.300 -0.000 0.000 1.351 25 I CB 1.348 39.348 38.000 -0.000 0.000 1.410 25 I HN 0.629 8.839 8.210 -0.000 0.000 0.505 26 V N 2.758 122.672 119.914 -0.000 0.000 3.528 26 V HA 0.667 4.787 4.120 -0.000 0.000 0.294 26 V C 0.539 176.633 176.094 -0.000 0.000 1.404 26 V CA 0.334 62.634 62.300 -0.000 0.000 1.065 26 V CB -0.206 31.617 31.823 -0.000 0.000 0.904 26 V HN 0.853 9.043 8.190 -0.000 0.000 0.435 27 G N 0.735 109.535 108.800 -0.000 0.000 2.342 27 G HA2 0.647 4.607 3.960 -0.000 0.000 0.297 27 G HA3 0.647 4.607 3.960 -0.000 0.000 0.297 27 G C -1.407 173.493 174.900 -0.000 0.000 1.313 27 G CA -0.591 44.509 45.100 -0.000 0.000 0.830 27 G HN 0.740 9.030 8.290 -0.000 0.000 0.506 28 R N -1.428 119.072 120.500 -0.000 0.000 2.710 28 R HA 0.773 5.113 4.340 -0.000 0.000 0.270 28 R C -1.800 174.500 176.300 -0.000 0.000 1.021 28 R CA -1.018 55.083 56.100 -0.000 0.000 0.889 28 R CB 1.590 31.890 30.300 -0.000 0.000 1.243 28 R HN 0.452 8.722 8.270 -0.000 0.000 0.464 29 I N 1.911 122.481 120.570 -0.000 0.000 2.447 29 I HA 0.313 4.483 4.170 -0.000 0.000 0.287 29 I C -0.828 175.289 176.117 -0.000 0.000 1.023 29 I CA -1.180 60.120 61.300 -0.000 0.000 1.083 29 I CB 2.399 40.399 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 7.353 127.267 119.914 -0.000 0.000 2.370 30 V HA 0.292 4.412 4.120 -0.000 0.000 0.279 30 V C 0.721 176.815 176.094 -0.000 0.000 1.029 30 V CA -0.259 62.041 62.300 -0.000 0.000 0.870 30 V CB 1.659 33.482 31.823 -0.000 0.000 0.984 30 V HN 0.682 8.872 8.190 -0.000 0.000 0.451 31 L N 3.066 124.289 121.223 -0.000 0.000 2.515 31 L HA 0.038 4.378 4.340 -0.000 0.000 0.223 31 L C 2.196 179.066 176.870 -0.000 0.000 1.079 31 L CA 0.632 55.472 54.840 -0.000 0.000 0.857 31 L CB 0.272 42.331 42.059 -0.000 0.000 1.050 31 L HN 0.817 9.047 8.230 -0.000 0.000 0.476 32 S N -0.455 115.245 115.700 -0.000 0.000 2.607 32 S HA 0.076 4.546 4.470 -0.000 0.000 0.224 32 S C 1.120 175.720 174.600 -0.000 0.000 0.969 32 S CA 0.019 58.219 58.200 -0.000 0.000 0.927 32 S CB -0.592 62.608 63.200 -0.000 0.000 0.772 32 S HN 0.249 8.559 8.310 -0.000 0.000 0.533 33 G N 1.411 110.211 108.800 -0.000 0.000 2.432 33 G HA2 0.479 4.439 3.960 -0.000 0.000 0.257 33 G HA3 0.479 4.439 3.960 -0.000 0.000 0.257 33 G C -0.371 174.529 174.900 -0.000 0.000 1.238 33 G CA -0.520 44.580 45.100 -0.000 0.000 0.838 33 G HN 0.088 8.378 8.290 -0.000 0.000 0.547 34 K N 1.232 121.632 120.400 -0.000 0.000 2.281 34 K HA 0.429 4.749 4.320 -0.000 0.000 0.242 34 K C -2.213 174.387 176.600 -0.000 0.000 0.971 34 K CA -1.718 54.569 56.287 -0.000 0.000 0.834 34 K CB 1.397 33.897 32.500 -0.000 0.000 1.181 34 K HN 0.276 8.526 8.250 -0.000 0.000 0.435 35 P HA 0.089 4.509 4.420 -0.000 0.000 0.263 35 P C -1.307 175.993 177.300 -0.000 0.000 1.175 35 P CA 0.263 63.363 63.100 -0.000 0.000 0.761 35 P CB 0.425 32.125 31.700 -0.000 0.000 0.794 36 A N 2.798 125.618 122.820 -0.000 0.000 2.549 36 A HA 0.570 4.890 4.320 -0.000 0.000 0.297 36 A C -0.697 176.887 177.584 -0.000 0.000 1.061 36 A CA -0.741 51.296 52.037 -0.000 0.000 0.690 36 A CB 1.062 20.062 19.000 -0.000 0.000 1.287 36 A HN 0.480 8.630 8.150 -0.000 0.000 0.402 37 I N 2.512 123.082 120.570 -0.000 0.000 2.396 37 I HA 0.137 4.307 4.170 -0.000 0.000 0.289 37 I C -0.143 175.974 176.117 -0.000 0.000 1.056 37 I CA -0.051 61.249 61.300 -0.000 0.000 1.365 37 I CB 0.703 38.703 38.000 -0.000 0.000 1.407 37 I HN 0.471 8.681 8.210 -0.000 0.000 0.509 38 I N 9.349 129.919 120.570 -0.000 0.000 2.664 38 I HA 0.026 4.196 4.170 -0.000 0.000 0.284 38 I C -1.460 174.657 176.117 -0.000 0.000 1.154 38 I CA -1.298 60.002 61.300 -0.000 0.000 1.402 38 I CB -0.245 37.755 38.000 -0.000 0.000 1.395 38 I HN 0.388 8.598 8.210 -0.000 0.000 0.545 39 P HA 0.067 4.487 4.420 -0.000 0.000 0.268 39 P C -0.741 176.559 177.300 -0.000 0.000 1.204 39 P CA -0.359 62.741 63.100 -0.000 0.000 0.768 39 P CB 0.854 32.554 31.700 -0.000 0.000 0.842 40 K N 2.852 123.252 120.400 -0.000 0.000 2.205 40 K HA 0.205 4.525 4.320 -0.000 0.000 0.279 40 K C 0.287 176.887 176.600 -0.000 0.000 1.027 40 K CA -0.655 55.632 56.287 -0.000 0.000 0.932 40 K CB 0.577 33.077 32.500 -0.000 0.000 1.032 40 K HN 0.260 8.510 8.250 -0.000 0.000 0.466 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