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 1xgb_1_A DATA FIRST_RESID 1 DATA SEQUENCE EccNPAcGRH YSc 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 1 E HA 0.000 4.301 4.350 -0.081 0.000 0.291 1 E C 0.000 176.588 176.600 -0.020 0.000 1.382 1 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 1 E CB 0.000 29.706 29.700 0.010 0.000 0.812 2 c N 3.065 121.664 118.600 -0.003 0.000 2.447 2 c HA -0.099 4.690 4.570 0.064 -0.181 0.402 2 c C 0.564 174.669 174.090 0.025 0.000 1.473 2 c CA 0.943 57.289 56.329 0.028 0.000 1.402 2 c CB -2.886 39.633 42.510 0.014 0.000 2.435 2 c HN 0.222 8.446 8.230 -0.010 0.000 0.626 3 c N 4.596 123.267 118.600 0.117 0.000 3.409 3 c HA -0.364 4.461 4.570 0.407 -0.011 0.273 3 c C -1.652 172.438 174.090 -0.001 0.000 1.375 3 c CA 0.835 57.267 56.329 0.172 0.000 2.175 3 c CB -2.662 39.913 42.510 0.107 0.000 1.410 3 c HN 0.771 9.107 8.230 0.176 0.000 0.550 4 N N -0.276 118.244 118.700 -0.300 0.000 2.425 4 N HA 0.299 4.911 4.740 -0.214 0.000 0.268 4 N C -1.534 173.600 175.510 -0.628 0.000 0.991 4 N CA -1.777 51.018 53.050 -0.425 0.000 0.931 4 N CB 1.601 39.850 38.487 -0.397 0.000 1.130 4 N HN -0.861 7.262 8.380 -0.429 0.000 0.493 5 P HA 0.020 4.356 4.420 -0.140 0.000 0.227 5 P C -1.299 175.969 177.300 -0.053 0.000 1.161 5 P CA 0.662 63.689 63.100 -0.121 0.000 0.788 5 P CB 0.451 32.108 31.700 -0.073 0.000 0.822 6 A N -2.670 120.151 122.820 0.002 0.000 3.330 6 A HA 0.141 4.557 4.320 0.022 -0.083 0.256 6 A C -0.914 176.699 177.584 0.048 0.000 1.185 6 A CA -0.279 51.774 52.037 0.028 0.000 0.940 6 A CB 0.005 19.010 19.000 0.009 0.000 1.397 6 A HN -0.493 7.641 8.150 0.032 0.035 0.678 7 c N -2.854 115.824 118.600 0.131 0.000 4.092 7 c HA -0.328 4.355 4.570 0.187 0.000 0.297 7 c C 1.901 175.766 174.090 -0.374 0.000 1.475 7 c CA 0.068 56.396 56.329 -0.003 0.000 2.043 7 c CB -3.042 39.437 42.510 -0.051 0.000 1.289 7 c HN 0.403 8.561 8.230 0.177 0.179 0.755 8 G N 0.502 109.301 108.800 -0.003 0.000 2.586 8 G HA2 -0.245 3.634 3.960 -0.134 0.000 0.218 8 G HA3 -0.245 3.780 3.960 0.108 0.000 0.218 8 G C -0.065 174.590 174.900 -0.408 0.000 1.216 8 G CA 1.765 46.798 45.100 -0.111 0.000 0.786 8 G HN 0.532 9.004 8.290 0.366 0.037 0.583 9 R N -1.436 118.662 120.500 -0.670 0.000 2.466 9 R HA 0.085 4.275 4.340 -0.251 0.000 0.279 9 R C -1.076 174.893 176.300 -0.553 0.000 0.976 9 R CA -1.473 54.280 56.100 -0.578 0.000 1.081 9 R CB -1.372 28.575 30.300 -0.588 0.000 1.215 9 R HN -0.069 7.605 8.270 -0.993 0.000 0.546 10 H N -3.146 115.628 119.070 -0.492 0.000 2.740 10 H HA -0.345 4.201 4.556 -0.085 -0.041 0.327 10 H C -1.300 173.882 175.328 -0.245 0.000 1.077 10 H CA 0.760 56.670 56.048 -0.229 0.000 1.088 10 H CB -2.664 27.020 29.762 -0.130 0.000 1.619 10 H HN -0.635 6.916 8.280 -0.908 0.184 0.386 11 Y N -0.631 119.687 120.300 0.030 0.000 2.385 11 Y HA -0.190 4.376 4.550 0.026 0.000 0.346 11 Y C 0.750 176.669 175.900 0.033 0.000 1.270 11 Y CA 0.556 58.669 58.100 0.023 0.000 1.472 11 Y CB 0.353 38.811 38.460 -0.003 0.000 1.354 11 Y HN -0.163 8.060 8.280 -0.095 0.000 0.611 12 S N 0.475 116.284 115.700 0.181 0.000 2.669 12 S HA 0.079 4.601 4.470 0.086 0.000 0.270 12 S C -1.090 173.563 174.600 0.089 0.000 1.225 12 S CA 0.025 58.287 58.200 0.104 0.000 0.991 12 S CB 0.858 64.103 63.200 0.075 0.000 0.987 12 S HN 0.060 8.499 8.310 0.214 0.000 0.552 13 c N 0.000 118.636 118.600 0.060 0.000 0.000 13 c HA 0.000 4.688 4.570 0.038 -0.095 0.000 13 c CA 0.000 56.355 56.329 0.043 0.000 0.000 13 c CB 0.000 42.537 42.510 0.044 0.000 0.000 13 c HN 0.000 8.261 8.230 0.052 0.000 0.000