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 2a4g_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 -0.778 114.922 115.700 -0.000 0.000 2.672 22 S HA 0.664 5.134 4.470 -0.000 0.000 0.276 22 S C 0.485 175.085 174.600 -0.000 0.000 1.207 22 S CA -0.553 57.647 58.200 -0.000 0.000 1.002 22 S CB 1.683 64.883 63.200 -0.000 0.000 0.998 22 S HN 0.658 8.968 8.310 -0.000 0.000 0.542 23 V N 2.953 122.867 119.914 -0.000 0.000 2.461 23 V HA 0.365 4.485 4.120 -0.000 0.000 0.275 23 V C 0.066 176.160 176.094 -0.000 0.000 1.047 23 V CA -0.425 61.875 62.300 -0.000 0.000 0.955 23 V CB 0.842 32.665 31.823 -0.000 0.000 0.988 23 V HN 0.667 8.857 8.190 -0.000 0.000 0.471 24 V N 4.197 124.111 119.914 -0.000 0.000 2.667 24 V HA 0.618 4.738 4.120 -0.000 0.000 0.308 24 V C -0.287 175.807 176.094 -0.000 0.000 1.048 24 V CA -0.924 61.376 62.300 -0.000 0.000 0.928 24 V CB 2.003 33.826 31.823 -0.000 0.000 1.004 24 V HN 0.567 8.757 8.190 -0.000 0.000 0.444 25 I N 5.072 125.642 120.570 -0.000 0.000 2.337 25 I HA 0.194 4.364 4.170 -0.000 0.000 0.291 25 I C 1.097 177.214 176.117 -0.000 0.000 1.046 25 I CA 0.008 61.308 61.300 -0.000 0.000 1.324 25 I CB 1.288 39.288 38.000 -0.000 0.000 1.409 25 I HN 0.793 9.003 8.210 -0.000 0.000 0.494 26 V N 3.145 123.059 119.914 -0.000 0.000 3.643 26 V HA 0.653 4.773 4.120 -0.000 0.000 0.280 26 V C 0.644 176.738 176.094 -0.000 0.000 1.351 26 V CA 0.450 62.750 62.300 -0.000 0.000 1.073 26 V CB 0.213 32.036 31.823 -0.000 0.000 0.863 26 V HN 0.834 9.024 8.190 -0.000 0.000 0.436 27 G N -0.022 108.778 108.800 -0.000 0.000 2.451 27 G HA2 0.706 4.666 3.960 -0.000 0.000 0.292 27 G HA3 0.706 4.666 3.960 -0.000 0.000 0.292 27 G C -1.666 173.234 174.900 -0.000 0.000 1.427 27 G CA -1.144 43.956 45.100 -0.000 0.000 0.792 27 G HN 0.277 8.567 8.290 -0.000 0.000 0.498 28 R N -1.236 119.264 120.500 -0.000 0.000 2.740 28 R HA 0.713 5.053 4.340 -0.000 0.000 0.273 28 R C -1.101 175.199 176.300 -0.000 0.000 0.998 28 R CA -0.701 55.399 56.100 -0.000 0.000 0.900 28 R CB 2.595 32.895 30.300 -0.000 0.000 1.223 28 R HN 0.425 8.695 8.270 -0.000 0.000 0.466 29 I N 1.511 122.081 120.570 -0.000 0.000 2.447 29 I HA 0.305 4.475 4.170 -0.000 0.000 0.287 29 I C -0.878 175.239 176.117 -0.000 0.000 1.023 29 I CA -1.085 60.215 61.300 -0.000 0.000 1.083 29 I CB 2.254 40.254 38.000 -0.000 0.000 1.245 29 I HN 0.245 8.456 8.210 -0.000 0.000 0.434 30 V N 7.563 127.477 119.914 -0.000 0.000 2.350 30 V HA 0.276 4.396 4.120 -0.000 0.000 0.276 30 V C 0.885 176.979 176.094 -0.000 0.000 1.028 30 V CA -0.130 62.170 62.300 -0.000 0.000 0.860 30 V CB 1.291 33.114 31.823 -0.000 0.000 0.990 30 V HN 0.734 8.924 8.190 -0.000 0.000 0.453 31 L N 4.781 126.004 121.223 -0.000 0.000 2.131 31 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 31 L C 2.419 179.289 176.870 -0.000 0.000 1.092 31 L CA 1.817 56.657 54.840 -0.000 0.000 0.759 31 L CB -0.359 41.700 42.059 -0.000 0.000 0.903 31 L HN 0.898 9.128 8.230 -0.000 0.000 0.435 32 S N -0.928 114.772 115.700 -0.000 0.000 2.527 32 S HA 0.118 4.588 4.470 -0.000 0.000 0.222 32 S C 1.573 176.173 174.600 -0.000 0.000 0.985 32 S CA 0.366 58.566 58.200 -0.000 0.000 0.921 32 S CB 0.320 63.520 63.200 -0.000 0.000 0.772 32 S HN 0.523 8.833 8.310 -0.000 0.000 0.529 33 G N 1.605 110.405 108.800 -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 -0.056 174.844 174.900 -0.000 0.000 0.991 33 G CA 0.269 45.369 45.100 -0.000 0.000 0.689 33 G HN 0.750 9.040 8.290 -0.000 0.000 0.522 34 K N 1.247 121.647 120.400 -0.000 0.000 2.402 34 K HA 0.214 4.534 4.320 -0.000 0.000 0.279 34 K C 0.248 176.848 176.600 -0.000 0.000 1.082 34 K CA -0.382 55.905 56.287 -0.000 0.000 1.080 34 K CB 0.690 33.190 32.500 -0.000 0.000 0.899 34 K HN 0.208 8.458 8.250 -0.000 0.000 0.469 35 P HA -0.081 4.339 4.420 -0.000 0.000 0.216 35 P C 0.120 177.420 177.300 -0.000 0.000 1.156 35 P CA 0.650 63.749 63.100 -0.000 0.000 0.855 35 P CB -0.070 31.630 31.700 -0.000 0.000 0.786 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