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 2fm2_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 -1.590 114.110 115.700 -0.000 0.000 2.713 22 S HA 0.661 5.131 4.470 -0.000 0.000 0.277 22 S C -0.152 174.448 174.600 -0.000 0.000 1.168 22 S CA -0.441 57.760 58.200 -0.000 0.000 0.994 22 S CB 1.610 64.810 63.200 -0.000 0.000 1.054 22 S HN 0.690 9.000 8.310 -0.000 0.000 0.555 23 V N 2.419 122.333 119.914 -0.000 0.000 2.370 23 V HA 0.408 4.528 4.120 -0.000 0.000 0.279 23 V C -0.072 176.022 176.094 -0.000 0.000 1.029 23 V CA -0.583 61.717 62.300 -0.000 0.000 0.870 23 V CB 0.869 32.692 31.823 -0.000 0.000 0.984 23 V HN 0.669 8.859 8.190 -0.000 0.000 0.451 24 V N 4.014 123.928 119.914 -0.000 0.000 2.532 24 V HA 0.636 4.756 4.120 -0.000 0.000 0.295 24 V C -0.170 175.924 176.094 -0.000 0.000 1.041 24 V CA -0.763 61.537 62.300 -0.000 0.000 0.926 24 V CB 1.674 33.497 31.823 -0.000 0.000 0.992 24 V HN 0.645 8.835 8.190 -0.000 0.000 0.457 25 I N 4.613 125.183 120.570 -0.000 0.000 2.337 25 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 25 I C 0.995 177.112 176.117 -0.000 0.000 1.046 25 I CA -0.274 61.026 61.300 -0.000 0.000 1.324 25 I CB 1.741 39.741 38.000 -0.000 0.000 1.409 25 I HN 0.762 8.972 8.210 -0.000 0.000 0.494 26 V N 2.776 122.690 119.914 -0.000 0.000 3.578 26 V HA 0.647 4.767 4.120 -0.000 0.000 0.290 26 V C 0.574 176.668 176.094 -0.000 0.000 1.376 26 V CA 0.303 62.603 62.300 -0.000 0.000 1.083 26 V CB -0.329 31.494 31.823 -0.000 0.000 0.911 26 V HN 0.848 9.038 8.190 -0.000 0.000 0.433 27 G N 0.580 109.380 108.800 -0.000 0.000 2.356 27 G HA2 0.628 4.588 3.960 -0.000 0.000 0.294 27 G HA3 0.628 4.588 3.960 -0.000 0.000 0.294 27 G C -1.566 173.334 174.900 -0.000 0.000 1.423 27 G CA -0.902 44.198 45.100 -0.000 0.000 0.806 27 G HN 0.561 8.851 8.290 -0.000 0.000 0.527 28 R N -0.735 119.765 120.500 -0.000 0.000 2.643 28 R HA 0.681 5.021 4.340 -0.000 0.000 0.269 28 R C -1.601 174.699 176.300 -0.000 0.000 1.037 28 R CA -0.961 55.139 56.100 -0.000 0.000 0.894 28 R CB 1.898 32.199 30.300 -0.000 0.000 1.238 28 R HN 0.451 8.721 8.270 -0.000 0.000 0.459 29 I N 1.809 122.379 120.570 -0.000 0.000 2.406 29 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 29 I C -0.515 175.602 176.117 -0.000 0.000 0.999 29 I CA -1.310 59.990 61.300 -0.000 0.000 1.124 29 I CB 2.342 40.342 38.000 -0.000 0.000 1.289 29 I HN 0.335 8.545 8.210 -0.000 0.000 0.441 30 V N 7.625 127.539 119.914 -0.000 0.000 2.328 30 V HA 0.274 4.394 4.120 -0.000 0.000 0.278 30 V C 0.838 176.932 176.094 -0.000 0.000 1.021 30 V CA -0.220 62.080 62.300 -0.000 0.000 0.838 30 V CB 1.311 33.134 31.823 -0.000 0.000 0.999 30 V HN 0.727 8.917 8.190 -0.000 0.000 0.447 31 L N 4.729 125.952 121.223 -0.000 0.000 2.187 31 L HA -0.083 4.257 4.340 -0.000 0.000 0.213 31 L C 2.352 179.222 176.870 -0.000 0.000 1.100 31 L CA 1.777 56.617 54.840 -0.000 0.000 0.765 31 L CB -0.396 41.663 42.059 -0.000 0.000 0.904 31 L HN 0.883 9.113 8.230 -0.000 0.000 0.437 32 S N -0.835 114.865 115.700 -0.000 0.000 2.562 32 S HA 0.144 4.614 4.470 -0.000 0.000 0.221 32 S C 1.575 176.175 174.600 -0.000 0.000 0.975 32 S CA 0.286 58.486 58.200 -0.000 0.000 0.918 32 S CB 0.213 63.413 63.200 -0.000 0.000 0.772 32 S HN 0.520 8.830 8.310 -0.000 0.000 0.531 33 G N 1.713 110.513 108.800 -0.000 0.000 2.179 33 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.257 33 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.257 33 G C -0.061 174.839 174.900 -0.000 0.000 1.010 33 G CA 0.367 45.467 45.100 -0.000 0.000 0.736 33 G HN 0.744 9.034 8.290 -0.000 0.000 0.513 34 K N 0.610 121.010 120.400 -0.000 0.000 2.436 34 K HA 0.308 4.628 4.320 -0.000 0.000 0.282 34 K C -0.347 176.253 176.600 -0.000 0.000 1.044 34 K CA -0.534 55.753 56.287 -0.000 0.000 1.028 34 K CB 0.652 33.152 32.500 -0.000 0.000 0.919 34 K HN 0.171 8.421 8.250 -0.000 0.000 0.474 35 P HA 0.038 4.458 4.420 -0.000 0.000 0.209 35 P C -0.499 176.801 177.300 -0.000 0.000 1.201 35 P CA 0.539 63.639 63.100 -0.000 0.000 0.911 35 P CB -0.002 31.698 31.700 -0.000 0.000 0.758 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