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 1n1l_1_C 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 1.303 110.103 108.800 -0.000 0.000 2.503 21 G HA2 0.219 4.179 3.960 -0.000 0.000 0.257 21 G HA3 0.219 4.179 3.960 -0.000 0.000 0.257 21 G C -0.382 174.518 174.900 -0.000 0.000 1.214 21 G CA -0.327 44.773 45.100 -0.000 0.000 0.839 21 G HN 0.444 8.734 8.290 -0.000 0.000 0.559 22 S N -0.575 115.125 115.700 -0.000 0.000 2.560 22 S HA 0.102 4.572 4.470 -0.000 0.000 0.284 22 S C 0.860 175.460 174.600 -0.000 0.000 1.327 22 S CA -0.558 57.642 58.200 -0.000 0.000 1.055 22 S CB 0.779 63.979 63.200 -0.000 0.000 0.868 22 S HN 0.456 8.766 8.310 -0.000 0.000 0.506 23 V N 4.456 124.370 119.914 -0.000 0.000 2.788 23 V HA 0.094 4.214 4.120 -0.000 0.000 0.307 23 V C 0.221 176.315 176.094 -0.000 0.000 1.069 23 V CA 0.188 62.488 62.300 -0.000 0.000 1.173 23 V CB 0.664 32.487 31.823 -0.000 0.000 0.925 23 V HN 0.604 8.794 8.190 -0.000 0.000 0.492 24 V N 5.807 125.721 119.914 -0.000 0.000 2.656 24 V HA 0.434 4.554 4.120 -0.000 0.000 0.307 24 V C -0.065 176.029 176.094 -0.000 0.000 1.051 24 V CA -0.671 61.629 62.300 -0.000 0.000 0.893 24 V CB 2.011 33.834 31.823 -0.000 0.000 0.999 24 V HN 0.653 8.843 8.190 -0.000 0.000 0.426 25 I N 4.799 125.369 120.570 -0.000 0.000 2.505 25 I HA 0.065 4.235 4.170 -0.000 0.000 0.287 25 I C 1.063 177.180 176.117 -0.000 0.000 1.104 25 I CA 0.295 61.595 61.300 -0.000 0.000 1.387 25 I CB 1.121 39.121 38.000 -0.000 0.000 1.404 25 I HN 0.642 8.852 8.210 -0.000 0.000 0.528 26 V N 2.884 122.798 119.914 -0.000 0.000 3.578 26 V HA 0.637 4.757 4.120 -0.000 0.000 0.290 26 V C 0.601 176.695 176.094 -0.000 0.000 1.376 26 V CA 0.461 62.761 62.300 -0.000 0.000 1.083 26 V CB -0.120 31.703 31.823 -0.000 0.000 0.911 26 V HN 0.841 9.031 8.190 -0.000 0.000 0.433 27 G N 0.710 109.510 108.800 -0.000 0.000 2.441 27 G HA2 0.680 4.640 3.960 -0.000 0.000 0.294 27 G HA3 0.680 4.640 3.960 -0.000 0.000 0.294 27 G C -1.446 173.454 174.900 -0.000 0.000 1.393 27 G CA -0.676 44.424 45.100 -0.000 0.000 0.796 27 G HN 0.726 9.016 8.290 -0.000 0.000 0.494 28 R N -1.264 119.236 120.500 -0.000 0.000 2.680 28 R HA 0.748 5.088 4.340 -0.000 0.000 0.269 28 R C -1.671 174.629 176.300 -0.000 0.000 1.026 28 R CA -0.997 55.103 56.100 -0.000 0.000 0.889 28 R CB 1.589 31.889 30.300 -0.000 0.000 1.241 28 R HN 0.421 8.691 8.270 -0.000 0.000 0.463 29 I N 1.834 122.404 120.570 -0.000 0.000 2.378 29 I HA 0.367 4.537 4.170 -0.000 0.000 0.291 29 I C -0.699 175.418 176.117 -0.000 0.000 0.992 29 I CA -1.258 60.042 61.300 -0.000 0.000 1.154 29 I CB 2.322 40.322 38.000 -0.000 0.000 1.315 29 I HN 0.319 8.529 8.210 -0.000 0.000 0.448 30 V N 7.341 127.255 119.914 -0.000 0.000 2.384 30 V HA 0.288 4.408 4.120 -0.000 0.000 0.287 30 V C 0.645 176.739 176.094 -0.000 0.000 1.020 30 V CA -0.284 62.016 62.300 -0.000 0.000 0.850 30 V CB 1.714 33.537 31.823 -0.000 0.000 0.987 30 V HN 0.683 8.873 8.190 -0.000 0.000 0.436 31 L N 3.157 124.380 121.223 -0.000 0.000 2.513 31 L HA 0.052 4.392 4.340 -0.000 0.000 0.222 31 L C 2.124 178.994 176.870 -0.000 0.000 1.096 31 L CA 0.769 55.609 54.840 -0.000 0.000 0.857 31 L CB 0.426 42.485 42.059 -0.000 0.000 1.026 31 L HN 0.823 9.053 8.230 -0.000 0.000 0.469 32 S N -0.944 114.756 115.700 -0.000 0.000 2.575 32 S HA 0.127 4.597 4.470 -0.000 0.000 0.215 32 S C 1.097 175.697 174.600 -0.000 0.000 0.966 32 S CA -0.064 58.136 58.200 -0.000 0.000 0.911 32 S CB -0.221 62.979 63.200 -0.000 0.000 0.780 32 S HN 0.196 8.506 8.310 -0.000 0.000 0.514 33 G N 1.969 110.769 108.800 -0.000 0.000 2.527 33 G HA2 0.453 4.413 3.960 -0.000 0.000 0.248 33 G HA3 0.453 4.413 3.960 -0.000 0.000 0.248 33 G C -0.447 174.453 174.900 -0.000 0.000 1.231 33 G CA -0.751 44.349 45.100 -0.000 0.000 0.838 33 G HN 0.629 8.919 8.290 -0.000 0.000 0.570 34 K N 1.024 121.424 120.400 -0.000 0.000 2.400 34 K HA 0.606 4.926 4.320 -0.000 0.000 0.246 34 K C -2.839 173.761 176.600 -0.000 0.000 0.995 34 K CA -1.714 54.573 56.287 -0.000 0.000 0.840 34 K CB 0.973 33.473 32.500 -0.000 0.000 1.293 34 K HN 0.206 8.456 8.250 -0.000 0.000 0.445 35 P HA 0.070 4.490 4.420 -0.000 0.000 0.263 35 P C -1.409 175.891 177.300 -0.000 0.000 1.175 35 P CA 0.109 63.209 63.100 -0.000 0.000 0.761 35 P CB 0.487 32.187 31.700 -0.000 0.000 0.794 36 A N 2.796 125.616 122.820 -0.000 0.000 2.515 36 A HA 0.575 4.895 4.320 -0.000 0.000 0.298 36 A C -0.616 176.968 177.584 -0.000 0.000 1.059 36 A CA -0.767 51.270 52.037 -0.000 0.000 0.698 36 A CB 1.057 20.057 19.000 -0.000 0.000 1.289 36 A HN 0.491 8.641 8.150 -0.000 0.000 0.404 37 I N 2.186 122.756 120.570 -0.000 0.000 2.471 37 I HA 0.121 4.291 4.170 -0.000 0.000 0.286 37 I C -0.188 175.929 176.117 -0.000 0.000 1.079 37 I CA 0.045 61.345 61.300 -0.000 0.000 1.398 37 I CB 0.736 38.736 38.000 -0.000 0.000 1.403 37 I HN 0.462 8.672 8.210 -0.000 0.000 0.530 38 I N 8.722 129.292 120.570 -0.000 0.000 2.517 38 I HA 0.084 4.254 4.170 -0.000 0.000 0.285 38 I C -1.699 174.418 176.117 -0.000 0.000 1.106 38 I CA -1.416 59.884 61.300 -0.000 0.000 1.402 38 I CB -0.188 37.812 38.000 -0.000 0.000 1.399 38 I HN 0.357 8.567 8.210 -0.000 0.000 0.535 39 P HA 0.133 4.553 4.420 -0.000 0.000 0.268 39 P C -0.466 176.834 177.300 -0.000 0.000 1.208 39 P CA -0.194 62.906 63.100 -0.000 0.000 0.777 39 P CB 0.584 32.283 31.700 -0.000 0.000 0.875 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