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 2oc0_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 -0.340 115.360 115.700 -0.000 0.000 2.617 22 S HA 0.557 5.027 4.470 -0.000 0.000 0.269 22 S C 0.724 175.324 174.600 -0.000 0.000 1.292 22 S CA -0.481 57.719 58.200 -0.000 0.000 1.010 22 S CB 1.537 64.737 63.200 -0.000 0.000 0.944 22 S HN 0.635 8.945 8.310 -0.000 0.000 0.536 23 V N 3.178 123.092 119.914 -0.000 0.000 2.498 23 V HA 0.336 4.456 4.120 -0.000 0.000 0.279 23 V C 0.108 176.202 176.094 -0.000 0.000 1.048 23 V CA -0.414 61.886 62.300 -0.000 0.000 0.967 23 V CB 0.852 32.675 31.823 -0.000 0.000 0.988 23 V HN 0.670 8.860 8.190 -0.000 0.000 0.473 24 V N 3.756 123.670 119.914 -0.000 0.000 2.581 24 V HA 0.643 4.763 4.120 -0.000 0.000 0.303 24 V C -0.303 175.791 176.094 -0.000 0.000 1.041 24 V CA -0.914 61.386 62.300 -0.000 0.000 0.907 24 V CB 1.763 33.586 31.823 -0.000 0.000 0.994 24 V HN 0.629 8.819 8.190 -0.000 0.000 0.442 25 I N 4.186 124.756 120.570 -0.000 0.000 2.352 25 I HA 0.255 4.425 4.170 -0.000 0.000 0.290 25 I C 1.009 177.126 176.117 -0.000 0.000 1.036 25 I CA -0.217 61.083 61.300 -0.000 0.000 1.336 25 I CB 1.752 39.752 38.000 -0.000 0.000 1.407 25 I HN 0.752 8.962 8.210 -0.000 0.000 0.497 26 V N 2.594 122.508 119.914 -0.000 0.000 3.528 26 V HA 0.661 4.781 4.120 -0.000 0.000 0.294 26 V C 0.556 176.650 176.094 -0.000 0.000 1.404 26 V CA 0.313 62.613 62.300 -0.000 0.000 1.065 26 V CB -0.199 31.624 31.823 -0.000 0.000 0.904 26 V HN 0.840 9.030 8.190 -0.000 0.000 0.435 27 G N 0.104 108.904 108.800 -0.000 0.000 2.441 27 G HA2 0.694 4.654 3.960 -0.000 0.000 0.294 27 G HA3 0.694 4.654 3.960 -0.000 0.000 0.294 27 G C -1.682 173.218 174.900 -0.000 0.000 1.393 27 G CA -1.137 43.963 45.100 -0.000 0.000 0.796 27 G HN 0.283 8.573 8.290 -0.000 0.000 0.494 28 R N -1.106 119.394 120.500 -0.000 0.000 2.668 28 R HA 0.662 5.002 4.340 -0.000 0.000 0.272 28 R C -1.074 175.226 176.300 -0.000 0.000 1.019 28 R CA -0.682 55.418 56.100 -0.000 0.000 0.894 28 R CB 2.555 32.855 30.300 -0.000 0.000 1.228 28 R HN 0.442 8.712 8.270 -0.000 0.000 0.460 29 I N 1.760 122.330 120.570 -0.000 0.000 2.465 29 I HA 0.367 4.537 4.170 -0.000 0.000 0.291 29 I C -0.773 175.344 176.117 -0.000 0.000 1.014 29 I CA -1.176 60.124 61.300 -0.000 0.000 1.093 29 I CB 2.242 40.242 38.000 -0.000 0.000 1.267 29 I HN 0.250 8.460 8.210 -0.000 0.000 0.431 30 V N 7.409 127.323 119.914 -0.000 0.000 2.347 30 V HA 0.296 4.416 4.120 -0.000 0.000 0.280 30 V C 0.793 176.887 176.094 -0.000 0.000 1.021 30 V CA -0.234 62.066 62.300 -0.000 0.000 0.847 30 V CB 1.441 33.264 31.823 -0.000 0.000 0.990 30 V HN 0.726 8.916 8.190 -0.000 0.000 0.444 31 L N 4.725 125.948 121.223 -0.000 0.000 2.191 31 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 31 L C 2.391 179.261 176.870 -0.000 0.000 1.103 31 L CA 1.705 56.545 54.840 -0.000 0.000 0.769 31 L CB -0.379 41.680 42.059 -0.000 0.000 0.908 31 L HN 0.899 9.129 8.230 -0.000 0.000 0.438 32 S N -0.919 114.781 115.700 -0.000 0.000 2.527 32 S HA 0.117 4.587 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 0.405 58.605 58.200 -0.000 0.000 0.921 32 S CB 0.351 63.551 63.200 -0.000 0.000 0.772 32 S HN 0.526 8.836 8.310 -0.000 0.000 0.529 33 G N 1.499 110.299 108.800 -0.000 0.000 2.159 33 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.256 33 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.256 33 G C -0.005 174.895 174.900 -0.000 0.000 0.977 33 G CA 0.231 45.331 45.100 -0.000 0.000 0.652 33 G HN 0.729 9.019 8.290 -0.000 0.000 0.531 34 K N 1.932 122.332 120.400 -0.000 0.000 2.405 34 K HA 0.205 4.525 4.320 -0.000 0.000 0.273 34 K C -0.583 176.017 176.600 -0.000 0.000 1.116 34 K CA -0.265 56.022 56.287 -0.000 0.000 1.155 34 K CB 0.468 32.968 32.500 -0.000 0.000 0.858 34 K HN 0.341 8.591 8.250 -0.000 0.000 0.477 35 P HA 0.227 4.647 4.420 -0.000 0.000 0.277 35 P C -0.723 176.577 177.300 -0.000 0.000 1.276 35 P CA -0.221 62.879 63.100 -0.000 0.000 0.788 35 P CB 0.669 32.369 31.700 -0.000 0.000 1.114 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