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 1shc_1_B DATA FIRST_RESID 483 DATA SEQUENCE HIIENPQXFS DA 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 483 H HA 0.000 4.539 4.556 -0.028 0.000 0.296 483 H C 0.000 175.301 175.328 -0.045 0.000 0.993 483 H CA 0.000 56.030 56.048 -0.030 0.000 1.023 483 H CB 0.000 29.747 29.762 -0.025 0.000 1.292 484 I N 2.315 122.905 120.570 0.033 0.000 2.316 484 I HA 0.010 4.163 4.170 -0.029 0.000 0.286 484 I C -0.996 175.081 176.117 -0.067 0.000 1.107 484 I CA -0.502 60.777 61.300 -0.035 0.000 1.219 484 I CB -0.300 37.658 38.000 -0.071 0.000 1.455 484 I HN -0.238 7.972 8.210 0.000 0.000 0.498 485 I N 6.277 126.816 120.570 -0.052 0.000 2.752 485 I HA -0.212 3.937 4.170 -0.036 0.000 0.286 485 I C -0.000 176.042 176.117 -0.125 0.000 1.180 485 I CA 0.185 61.450 61.300 -0.060 0.000 1.404 485 I CB -0.630 37.345 38.000 -0.042 0.000 1.389 485 I HN 0.099 8.291 8.210 -0.031 0.000 0.549 486 E N 6.310 126.444 120.200 -0.110 0.000 2.340 486 E HA 0.175 4.390 4.350 -0.224 0.000 0.273 486 E C -1.497 175.086 176.600 -0.027 0.000 0.891 486 E CA -0.788 55.520 56.400 -0.152 0.000 0.757 486 E CB 3.232 32.800 29.700 -0.221 0.000 1.231 486 E HN 0.180 8.501 8.360 -0.065 0.000 0.439 487 N N 1.890 120.607 118.700 0.027 0.000 2.472 487 N HA 0.430 5.191 4.740 0.036 0.000 0.289 487 N C -0.966 174.605 175.510 0.101 0.000 1.156 487 N CA -2.159 50.926 53.050 0.059 0.000 0.940 487 N CB 0.610 39.132 38.487 0.059 0.000 1.200 487 N HN 0.218 8.618 8.380 0.033 0.000 0.511 488 P HA 0.053 4.648 4.420 0.078 -0.128 0.241 488 P C -0.401 176.936 177.300 0.062 0.000 1.191 488 P CA 0.653 63.792 63.100 0.066 0.000 0.771 488 P CB 0.717 32.442 31.700 0.042 0.000 0.929 492 S N 2.825 118.561 115.700 0.059 0.000 2.442 492 S HA 0.100 4.611 4.470 0.067 0.000 0.297 492 S C -0.660 173.970 174.600 0.050 0.000 1.131 492 S CA 0.114 58.343 58.200 0.047 0.000 1.092 492 S CB 0.982 64.184 63.200 0.003 0.000 0.998 492 S HN 0.097 8.374 8.310 -0.054 0.000 0.478 493 D N 7.561 127.996 120.400 0.058 0.000 2.468 493 D HA 0.266 4.930 4.640 0.040 0.000 0.272 493 D C -1.563 174.755 176.300 0.031 0.000 1.221 493 D CA 0.683 54.712 54.000 0.049 0.000 0.860 493 D CB 0.546 41.387 40.800 0.068 0.000 1.190 493 D HN 0.419 8.824 8.370 0.059 0.000 0.509 494 A N 0.000 122.832 122.820 0.020 0.000 2.254 494 A HA 0.000 4.328 4.320 0.014 0.000 0.244 494 A CA 0.000 52.045 52.037 0.014 0.000 0.836 494 A CB 0.000 19.009 19.000 0.015 0.000 0.831 494 A HN 0.000 8.160 8.150 0.017 0.000 0.486