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 3lon_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 1.190 109.990 108.800 -0.000 0.000 2.634 21 G HA2 0.240 4.200 3.960 -0.000 0.000 0.255 21 G HA3 0.240 4.200 3.960 -0.000 0.000 0.255 21 G C -0.510 174.390 174.900 -0.000 0.000 1.205 21 G CA -0.412 44.688 45.100 -0.000 0.000 0.884 21 G HN 0.439 8.729 8.290 -0.000 0.000 0.549 22 S N -1.551 114.149 115.700 -0.000 0.000 2.601 22 S HA 0.313 4.783 4.470 -0.000 0.000 0.271 22 S C 0.364 174.964 174.600 -0.000 0.000 1.305 22 S CA -0.527 57.673 58.200 -0.000 0.000 1.022 22 S CB 1.508 64.708 63.200 -0.000 0.000 0.940 22 S HN 0.410 8.720 8.310 -0.000 0.000 0.525 23 V N 3.405 123.319 119.914 -0.000 0.000 2.555 23 V HA 0.236 4.356 4.120 -0.000 0.000 0.286 23 V C -0.095 175.999 176.094 -0.000 0.000 1.044 23 V CA -0.108 62.192 62.300 -0.000 0.000 1.026 23 V CB 1.097 32.920 31.823 -0.000 0.000 0.981 23 V HN 0.607 8.797 8.190 -0.000 0.000 0.480 24 V N 6.585 126.499 119.914 -0.000 0.000 2.555 24 V HA 0.452 4.572 4.120 -0.000 0.000 0.302 24 V C 0.023 176.117 176.094 -0.000 0.000 1.038 24 V CA -0.658 61.642 62.300 -0.000 0.000 0.887 24 V CB 2.007 33.830 31.823 -0.000 0.000 0.991 24 V HN 0.645 8.835 8.190 -0.000 0.000 0.434 25 I N 4.889 125.459 120.570 -0.000 0.000 2.363 25 I HA 0.105 4.275 4.170 -0.000 0.000 0.292 25 I C 0.935 177.052 176.117 -0.000 0.000 1.075 25 I CA 0.129 61.429 61.300 -0.000 0.000 1.333 25 I CB 1.297 39.297 38.000 -0.000 0.000 1.415 25 I HN 0.631 8.841 8.210 -0.000 0.000 0.502 26 V N 2.913 122.827 119.914 -0.000 0.000 3.483 26 V HA 0.661 4.781 4.120 -0.000 0.000 0.301 26 V C 0.571 176.665 176.094 -0.000 0.000 1.389 26 V CA 0.357 62.657 62.300 -0.000 0.000 1.101 26 V CB -0.315 31.508 31.823 -0.000 0.000 0.971 26 V HN 0.832 9.022 8.190 -0.000 0.000 0.434 27 G N 0.462 109.262 108.800 -0.000 0.000 2.342 27 G HA2 0.605 4.565 3.960 -0.000 0.000 0.297 27 G HA3 0.605 4.565 3.960 -0.000 0.000 0.297 27 G C -1.527 173.373 174.900 -0.000 0.000 1.313 27 G CA -0.481 44.619 45.100 -0.000 0.000 0.830 27 G HN 0.627 8.917 8.290 -0.000 0.000 0.506 28 R N -0.743 119.757 120.500 -0.000 0.000 2.680 28 R HA 0.661 5.001 4.340 -0.000 0.000 0.269 28 R C -2.118 174.182 176.300 -0.000 0.000 1.026 28 R CA -0.842 55.258 56.100 -0.000 0.000 0.889 28 R CB 1.123 31.423 30.300 -0.000 0.000 1.241 28 R HN 0.576 8.846 8.270 -0.000 0.000 0.463 29 I N 2.153 122.723 120.570 -0.000 0.000 2.418 29 I HA 0.335 4.505 4.170 -0.000 0.000 0.287 29 I C -0.540 175.577 176.117 -0.000 0.000 1.008 29 I CA -1.234 60.066 61.300 -0.000 0.000 1.104 29 I CB 2.357 40.357 38.000 -0.000 0.000 1.264 29 I HN 0.279 8.489 8.210 -0.000 0.000 0.438 30 V N 7.344 127.258 119.914 -0.000 0.000 2.370 30 V HA 0.286 4.406 4.120 -0.000 0.000 0.283 30 V C 0.710 176.804 176.094 -0.000 0.000 1.023 30 V CA -0.304 61.996 62.300 -0.000 0.000 0.857 30 V CB 1.637 33.460 31.823 -0.000 0.000 0.985 30 V HN 0.682 8.872 8.190 -0.000 0.000 0.443 31 L N 3.060 124.283 121.223 -0.000 0.000 2.513 31 L HA 0.035 4.375 4.340 -0.000 0.000 0.222 31 L C 2.192 179.062 176.870 -0.000 0.000 1.096 31 L CA 0.683 55.523 54.840 -0.000 0.000 0.857 31 L CB 0.264 42.323 42.059 -0.000 0.000 1.026 31 L HN 0.824 9.054 8.230 -0.000 0.000 0.469 32 S N -0.592 115.108 115.700 -0.000 0.000 2.603 32 S HA 0.086 4.556 4.470 -0.000 0.000 0.220 32 S C 1.139 175.739 174.600 -0.000 0.000 0.967 32 S CA -0.015 58.185 58.200 -0.000 0.000 0.920 32 S CB -0.504 62.696 63.200 -0.000 0.000 0.773 32 S HN 0.239 8.549 8.310 -0.000 0.000 0.529 33 G N 1.275 110.075 108.800 -0.000 0.000 2.483 33 G HA2 0.447 4.407 3.960 -0.000 0.000 0.248 33 G HA3 0.447 4.407 3.960 -0.000 0.000 0.248 33 G C -0.409 174.491 174.900 -0.000 0.000 1.248 33 G CA -0.498 44.602 45.100 -0.000 0.000 0.838 33 G HN 0.181 8.471 8.290 -0.000 0.000 0.566 34 K N 1.066 121.466 120.400 -0.000 0.000 2.340 34 K HA 0.366 4.686 4.320 -0.000 0.000 0.244 34 K C -2.331 174.269 176.600 -0.000 0.000 0.973 34 K CA -1.509 54.779 56.287 -0.000 0.000 0.828 34 K CB 1.815 34.315 32.500 -0.000 0.000 1.226 34 K HN 0.275 8.525 8.250 -0.000 0.000 0.437 35 P HA 0.048 4.468 4.420 -0.000 0.000 0.261 35 P C -1.373 175.927 177.300 -0.000 0.000 1.173 35 P CA 0.287 63.387 63.100 -0.000 0.000 0.760 35 P CB 0.442 32.142 31.700 -0.000 0.000 0.783 36 A N 3.081 125.901 122.820 -0.000 0.000 2.539 36 A HA 0.600 4.920 4.320 -0.000 0.000 0.296 36 A C -0.649 176.935 177.584 -0.000 0.000 1.073 36 A CA -0.783 51.254 52.037 -0.000 0.000 0.700 36 A CB 1.088 20.087 19.000 -0.000 0.000 1.296 36 A HN 0.484 8.634 8.150 -0.000 0.000 0.405 37 I N 2.326 122.896 120.570 -0.000 0.000 2.396 37 I HA 0.143 4.313 4.170 -0.000 0.000 0.289 37 I C -0.178 175.939 176.117 -0.000 0.000 1.056 37 I CA -0.048 61.252 61.300 -0.000 0.000 1.365 37 I CB 0.715 38.715 38.000 -0.000 0.000 1.407 37 I HN 0.459 8.669 8.210 -0.000 0.000 0.509 38 I N 9.243 129.813 120.570 -0.000 0.000 2.664 38 I HA 0.030 4.200 4.170 -0.000 0.000 0.284 38 I C -1.437 174.680 176.117 -0.000 0.000 1.154 38 I CA -1.276 60.024 61.300 -0.000 0.000 1.402 38 I CB -0.316 37.684 38.000 -0.000 0.000 1.395 38 I HN 0.404 8.614 8.210 -0.000 0.000 0.545 39 P HA 0.116 4.536 4.420 -0.000 0.000 0.271 39 P C -0.757 176.543 177.300 -0.000 0.000 1.218 39 P CA -0.455 62.645 63.100 -0.000 0.000 0.780 39 P CB 1.010 32.710 31.700 -0.000 0.000 0.901 40 K N 2.183 122.583 120.400 -0.000 0.000 2.098 40 K HA 0.361 4.681 4.320 -0.000 0.000 0.261 40 K C 0.272 176.872 176.600 -0.000 0.000 0.987 40 K CA -0.452 55.835 56.287 -0.000 0.000 0.916 40 K CB 0.720 33.220 32.500 -0.000 0.000 1.039 40 K HN 0.403 8.653 8.250 -0.000 0.000 0.455 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