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 2a4q_1_D DATA FIRST_RESID 21 DATA SEQUENCE GSVVIVGRIV LSGKPA 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 21 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 21 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 21 G C 0.000 174.900 174.900 -0.000 0.000 0.946 21 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 22 S N -1.458 114.242 115.700 -0.000 0.000 2.621 22 S HA 0.689 5.159 4.470 -0.000 0.000 0.302 22 S C -0.026 174.574 174.600 -0.000 0.000 1.093 22 S CA -0.518 57.682 58.200 -0.000 0.000 1.017 22 S CB 1.835 65.035 63.200 -0.000 0.000 1.077 22 S HN 0.703 9.013 8.310 -0.000 0.000 0.517 23 V N 3.188 123.102 119.914 -0.000 0.000 2.461 23 V HA 0.372 4.492 4.120 -0.000 0.000 0.275 23 V C 0.174 176.268 176.094 -0.000 0.000 1.047 23 V CA -0.454 61.846 62.300 -0.000 0.000 0.955 23 V CB 0.875 32.698 31.823 -0.000 0.000 0.988 23 V HN 0.677 8.867 8.190 -0.000 0.000 0.471 24 V N 4.338 124.252 119.914 -0.000 0.000 2.630 24 V HA 0.653 4.773 4.120 -0.000 0.000 0.305 24 V C -0.239 175.855 176.094 -0.000 0.000 1.046 24 V CA -0.818 61.482 62.300 -0.000 0.000 0.934 24 V CB 1.759 33.582 31.823 -0.000 0.000 1.003 24 V HN 0.643 8.833 8.190 -0.000 0.000 0.451 25 I N 4.108 124.678 120.570 -0.000 0.000 2.371 25 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 25 I C 1.004 177.121 176.117 -0.000 0.000 1.028 25 I CA -0.153 61.148 61.300 -0.000 0.000 1.345 25 I CB 1.826 39.826 38.000 -0.000 0.000 1.407 25 I HN 0.767 8.977 8.210 -0.000 0.000 0.501 26 V N 2.375 122.289 119.914 -0.000 0.000 3.605 26 V HA 0.654 4.774 4.120 -0.000 0.000 0.284 26 V C 0.527 176.621 176.094 -0.000 0.000 1.386 26 V CA 0.388 62.688 62.300 -0.000 0.000 1.053 26 V CB -0.003 31.820 31.823 -0.000 0.000 0.857 26 V HN 0.838 9.028 8.190 -0.000 0.000 0.436 27 G N 0.036 108.836 108.800 -0.000 0.000 2.451 27 G HA2 0.707 4.667 3.960 -0.000 0.000 0.292 27 G HA3 0.707 4.667 3.960 -0.000 0.000 0.292 27 G C -1.715 173.185 174.900 -0.000 0.000 1.427 27 G CA -1.115 43.985 45.100 -0.000 0.000 0.792 27 G HN 0.281 8.571 8.290 -0.000 0.000 0.498 28 R N -1.110 119.390 120.500 -0.000 0.000 2.668 28 R HA 0.671 5.011 4.340 -0.000 0.000 0.272 28 R C -1.071 175.229 176.300 -0.000 0.000 1.019 28 R CA -0.678 55.422 56.100 -0.000 0.000 0.894 28 R CB 2.596 32.897 30.300 -0.000 0.000 1.228 28 R HN 0.436 8.706 8.270 -0.000 0.000 0.460 29 I N 1.719 122.289 120.570 -0.000 0.000 2.465 29 I HA 0.367 4.537 4.170 -0.000 0.000 0.291 29 I C -0.851 175.266 176.117 -0.000 0.000 1.014 29 I CA -1.144 60.156 61.300 -0.000 0.000 1.093 29 I CB 2.263 40.263 38.000 -0.000 0.000 1.267 29 I HN 0.248 8.458 8.210 -0.000 0.000 0.431 30 V N 7.511 127.425 119.914 -0.000 0.000 2.347 30 V HA 0.289 4.409 4.120 -0.000 0.000 0.280 30 V C 0.760 176.854 176.094 -0.000 0.000 1.021 30 V CA -0.232 62.068 62.300 -0.000 0.000 0.847 30 V CB 1.442 33.265 31.823 -0.000 0.000 0.990 30 V HN 0.723 8.913 8.190 -0.000 0.000 0.444 31 L N 4.698 125.921 121.223 -0.000 0.000 2.191 31 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 31 L C 2.383 179.253 176.870 -0.000 0.000 1.103 31 L CA 1.725 56.565 54.840 -0.000 0.000 0.769 31 L CB -0.317 41.742 42.059 -0.000 0.000 0.908 31 L HN 0.890 9.120 8.230 -0.000 0.000 0.438 32 S N -0.918 114.782 115.700 -0.000 0.000 2.527 32 S HA 0.119 4.589 4.470 -0.000 0.000 0.222 32 S C 1.612 176.212 174.600 -0.000 0.000 0.985 32 S CA 0.352 58.552 58.200 -0.000 0.000 0.921 32 S CB 0.246 63.446 63.200 -0.000 0.000 0.772 32 S HN 0.510 8.820 8.310 -0.000 0.000 0.529 33 G N 1.557 110.357 108.800 -0.000 0.000 2.143 33 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.248 33 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.248 33 G C -0.060 174.840 174.900 -0.000 0.000 0.991 33 G CA 0.321 45.421 45.100 -0.000 0.000 0.689 33 G HN 0.733 9.023 8.290 -0.000 0.000 0.522 34 K N 1.082 121.482 120.400 -0.000 0.000 2.436 34 K HA 0.357 4.677 4.320 -0.000 0.000 0.282 34 K C -1.533 175.067 176.600 -0.000 0.000 1.044 34 K CA -0.928 55.359 56.287 -0.000 0.000 1.028 34 K CB 0.358 32.858 32.500 -0.000 0.000 0.919 34 K HN 0.154 8.404 8.250 -0.000 0.000 0.474 35 P HA 0.260 4.680 4.420 -0.000 0.000 0.274 35 P C -1.246 176.054 177.300 -0.000 0.000 1.237 35 P CA -0.234 62.866 63.100 -0.000 0.000 0.793 35 P CB 1.136 32.836 31.700 -0.000 0.000 0.977 36 A N 0.000 122.820 122.820 -0.000 0.000 2.254 36 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 36 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 36 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 36 A HN 0.000 8.150 8.150 -0.000 0.000 0.486