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 3kf2_1_D DATA FIRST_RESID 20 DATA SEQUENCE KGSVVIVGRI VLSGKPAIIP K 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 0.927 109.727 108.800 -0.000 0.000 2.594 21 G HA2 0.170 4.130 3.960 -0.000 0.000 0.243 21 G HA3 0.170 4.130 3.960 -0.000 0.000 0.243 21 G C -0.199 174.701 174.900 -0.000 0.000 1.229 21 G CA -0.247 44.852 45.100 -0.000 0.000 0.843 21 G HN 0.383 8.673 8.290 -0.000 0.000 0.578 22 S N -1.070 114.630 115.700 -0.000 0.000 2.579 22 S HA 0.154 4.624 4.470 -0.000 0.000 0.275 22 S C 0.705 175.305 174.600 -0.000 0.000 1.345 22 S CA -0.594 57.605 58.200 -0.000 0.000 1.031 22 S CB 1.195 64.395 63.200 -0.000 0.000 0.892 22 S HN 0.458 8.768 8.310 -0.000 0.000 0.529 23 V N 3.213 123.127 119.914 -0.000 0.000 2.655 23 V HA 0.158 4.278 4.120 -0.000 0.000 0.300 23 V C 0.044 176.138 176.094 -0.000 0.000 1.044 23 V CA 0.041 62.341 62.300 -0.000 0.000 1.095 23 V CB 0.874 32.697 31.823 -0.000 0.000 0.952 23 V HN 0.601 8.791 8.190 -0.000 0.000 0.485 24 V N 6.202 126.116 119.914 -0.000 0.000 2.531 24 V HA 0.420 4.540 4.120 -0.000 0.000 0.301 24 V C -0.012 176.082 176.094 -0.000 0.000 1.034 24 V CA -0.643 61.657 62.300 -0.000 0.000 0.865 24 V CB 1.889 33.712 31.823 -0.000 0.000 0.995 24 V HN 0.663 8.853 8.190 -0.000 0.000 0.424 25 I N 5.130 125.700 120.570 -0.000 0.000 2.664 25 I HA 0.026 4.196 4.170 -0.000 0.000 0.284 25 I C 1.076 177.193 176.117 -0.000 0.000 1.154 25 I CA 0.434 61.734 61.300 -0.000 0.000 1.402 25 I CB 0.982 38.981 38.000 -0.000 0.000 1.395 25 I HN 0.651 8.861 8.210 -0.000 0.000 0.545 26 V N 2.804 122.718 119.914 -0.000 0.000 3.528 26 V HA 0.663 4.783 4.120 -0.000 0.000 0.294 26 V C 0.590 176.684 176.094 -0.000 0.000 1.404 26 V CA 0.464 62.764 62.300 -0.000 0.000 1.065 26 V CB -0.139 31.684 31.823 -0.000 0.000 0.904 26 V HN 0.863 9.053 8.190 -0.000 0.000 0.435 27 G N 0.763 109.563 108.800 -0.000 0.000 2.342 27 G HA2 0.662 4.622 3.960 -0.000 0.000 0.297 27 G HA3 0.662 4.622 3.960 -0.000 0.000 0.297 27 G C -1.432 173.468 174.900 -0.000 0.000 1.313 27 G CA -0.585 44.514 45.100 -0.000 0.000 0.830 27 G HN 0.723 9.013 8.290 -0.000 0.000 0.506 28 R N -1.450 119.050 120.500 -0.000 0.000 2.710 28 R HA 0.776 5.116 4.340 -0.000 0.000 0.270 28 R C -1.651 174.649 176.300 -0.000 0.000 1.021 28 R CA -1.027 55.073 56.100 -0.000 0.000 0.889 28 R CB 1.570 31.870 30.300 -0.000 0.000 1.243 28 R HN 0.451 8.721 8.270 -0.000 0.000 0.464 29 I N 1.714 122.284 120.570 -0.000 0.000 2.436 29 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 29 I C -0.806 175.311 176.117 -0.000 0.000 1.010 29 I CA -1.309 59.992 61.300 -0.000 0.000 1.098 29 I CB 2.402 40.402 38.000 -0.000 0.000 1.266 29 I HN 0.311 8.521 8.210 -0.000 0.000 0.434 30 V N 7.283 127.197 119.914 -0.000 0.000 2.357 30 V HA 0.292 4.412 4.120 -0.000 0.000 0.284 30 V C 0.681 176.775 176.094 -0.000 0.000 1.018 30 V CA -0.309 61.991 62.300 -0.000 0.000 0.841 30 V CB 1.640 33.463 31.823 -0.000 0.000 0.991 30 V HN 0.675 8.865 8.190 -0.000 0.000 0.437 31 L N 3.036 124.259 121.223 -0.000 0.000 2.513 31 L HA 0.039 4.379 4.340 -0.000 0.000 0.222 31 L C 2.168 179.038 176.870 -0.000 0.000 1.096 31 L CA 0.724 55.564 54.840 -0.000 0.000 0.857 31 L CB 0.237 42.296 42.059 -0.000 0.000 1.026 31 L HN 0.818 9.048 8.230 -0.000 0.000 0.469 32 S N -0.680 115.020 115.700 -0.000 0.000 2.558 32 S HA 0.104 4.574 4.470 -0.000 0.000 0.217 32 S C 1.193 175.793 174.600 -0.000 0.000 0.975 32 S CA -0.005 58.195 58.200 -0.000 0.000 0.912 32 S CB -0.415 62.785 63.200 -0.000 0.000 0.776 32 S HN 0.231 8.541 8.310 -0.000 0.000 0.526 33 G N 1.849 110.649 108.800 -0.000 0.000 2.491 33 G HA2 0.417 4.377 3.960 -0.000 0.000 0.242 33 G HA3 0.417 4.377 3.960 -0.000 0.000 0.242 33 G C -0.319 174.581 174.900 -0.000 0.000 1.266 33 G CA -0.462 44.638 45.100 -0.000 0.000 0.844 33 G HN 0.207 8.497 8.290 -0.000 0.000 0.571 34 K N 1.363 121.763 120.400 -0.000 0.000 2.238 34 K HA 0.397 4.717 4.320 -0.000 0.000 0.239 34 K C -2.349 174.251 176.600 -0.000 0.000 0.987 34 K CA -1.648 54.639 56.287 -0.000 0.000 0.857 34 K CB 1.058 33.558 32.500 -0.000 0.000 1.154 34 K HN 0.262 8.512 8.250 -0.000 0.000 0.439 35 P HA 0.088 4.508 4.420 -0.000 0.000 0.264 35 P C -1.280 176.020 177.300 -0.000 0.000 1.179 35 P CA 0.224 63.324 63.100 -0.000 0.000 0.763 35 P CB 0.379 32.079 31.700 -0.000 0.000 0.806 36 A N 2.706 125.526 122.820 -0.000 0.000 2.549 36 A HA 0.546 4.866 4.320 -0.000 0.000 0.297 36 A C -0.583 177.001 177.584 -0.000 0.000 1.061 36 A CA -0.782 51.255 52.037 -0.000 0.000 0.690 36 A CB 0.975 19.975 19.000 -0.000 0.000 1.287 36 A HN 0.484 8.634 8.150 -0.000 0.000 0.402 37 I N 2.380 122.950 120.570 -0.000 0.000 2.533 37 I HA 0.069 4.239 4.170 -0.000 0.000 0.284 37 I C -0.083 176.034 176.117 -0.000 0.000 1.109 37 I CA 0.251 61.551 61.300 -0.000 0.000 1.412 37 I CB 0.486 38.486 38.000 -0.000 0.000 1.396 37 I HN 0.442 8.652 8.210 -0.000 0.000 0.543 38 I N 8.833 129.403 120.570 -0.000 0.000 2.587 38 I HA 0.080 4.250 4.170 -0.000 0.000 0.284 38 I C -1.744 174.373 176.117 -0.000 0.000 1.134 38 I CA -1.494 59.806 61.300 -0.000 0.000 1.410 38 I CB -0.229 37.771 38.000 -0.000 0.000 1.392 38 I HN 0.347 8.557 8.210 -0.000 0.000 0.545 39 P HA 0.123 4.543 4.420 -0.000 0.000 0.265 39 P C -0.468 176.832 177.300 -0.000 0.000 1.193 39 P CA -0.154 62.946 63.100 -0.000 0.000 0.765 39 P CB 0.537 32.237 31.700 -0.000 0.000 0.823 40 K N 0.000 120.400 120.400 -0.000 0.000 2.780 40 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 40 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 40 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 40 K HN 0.000 8.250 8.250 -0.000 0.000 0.543