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 1d9k_1_Q DATA FIRST_RESID 131 DATA SEQUENCE GNSHRGAIEW EGIESG 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 131 G HA2 0.000 nan 3.960 nan 0.000 0.244 131 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 131 G C 0.000 174.920 174.900 0.033 0.000 0.946 131 G CA 0.000 45.118 45.100 0.031 0.000 0.502 132 N N 0.583 119.310 118.700 0.046 0.000 2.706 132 N HA 0.463 5.203 4.740 0.000 0.000 0.240 132 N C 0.194 175.762 175.510 0.095 0.000 1.039 132 N CA -0.373 52.692 53.050 0.025 0.000 0.888 132 N CB 1.201 39.672 38.487 -0.027 0.000 1.128 132 N HN 0.590 nan 8.380 nan 0.000 0.512 133 S N 2.178 117.947 115.700 0.116 0.000 2.549 133 S HA 0.274 4.744 4.470 0.000 0.000 0.283 133 S C -0.156 174.611 174.600 0.278 0.000 1.320 133 S CA -0.348 57.976 58.200 0.206 0.000 1.058 133 S CB 0.109 63.366 63.200 0.095 0.000 0.882 133 S HN 0.602 nan 8.310 nan 0.000 0.498 134 H N 0.057 119.124 119.070 -0.006 0.000 2.895 134 H HA 0.786 5.342 4.556 0.000 0.000 0.373 134 H C -0.417 174.905 175.328 -0.011 0.000 1.174 134 H CA -1.443 54.601 56.048 -0.006 0.000 1.144 134 H CB 1.637 31.395 29.762 -0.006 0.000 1.793 134 H HN 0.699 nan 8.280 nan 0.000 0.551 135 R N 1.974 122.528 120.500 0.091 0.000 2.574 135 R HA 0.485 4.825 4.340 0.000 0.000 0.288 135 R C -0.904 175.402 176.300 0.010 0.000 1.004 135 R CA -0.651 55.455 56.100 0.010 0.000 0.895 135 R CB 2.141 32.445 30.300 0.006 0.000 1.191 135 R HN 0.860 nan 8.270 nan 0.000 0.444 136 G N 1.657 110.443 108.800 -0.024 0.000 2.588 136 G HA2 0.490 4.450 3.960 0.000 0.000 0.281 136 G HA3 0.490 4.450 3.960 0.000 0.000 0.281 136 G C -0.084 174.792 174.900 -0.039 0.000 1.236 136 G CA -0.256 44.831 45.100 -0.022 0.000 0.969 136 G HN 0.850 nan 8.290 nan 0.000 0.504 137 A N -1.066 121.732 122.820 -0.038 0.000 2.407 137 A HA 0.455 4.775 4.320 0.000 0.000 0.257 137 A C 0.196 177.684 177.584 -0.161 0.000 1.131 137 A CA 0.289 52.294 52.037 -0.054 0.000 0.803 137 A CB 0.028 19.013 19.000 -0.024 0.000 1.083 137 A HN 0.493 nan 8.150 nan 0.000 0.512 138 I N -0.089 120.298 120.570 -0.306 0.000 2.465 138 I HA 0.301 4.471 4.170 0.000 0.000 0.291 138 I C 0.178 175.700 176.117 -0.993 0.000 1.014 138 I CA -0.152 60.779 61.300 -0.615 0.000 1.093 138 I CB 1.543 39.057 38.000 -0.811 0.000 1.267 138 I HN 0.826 nan 8.210 nan 0.000 0.431 139 E N 3.743 123.508 120.200 -0.725 0.000 2.313 139 E HA 0.235 4.585 4.350 0.000 0.000 0.272 139 E C -0.802 175.328 176.600 -0.783 0.000 1.038 139 E CA -0.229 55.798 56.400 -0.622 0.000 0.863 139 E CB 1.485 31.026 29.700 -0.265 0.000 1.060 139 E HN 0.431 nan 8.360 nan 0.000 0.402 140 W N 1.780 123.080 121.300 -0.000 0.000 4.198 140 W HA 0.253 4.913 4.660 0.000 0.000 0.630 140 W C 0.385 176.904 176.519 -0.001 0.000 3.234 140 W CA -0.115 57.230 57.345 -0.000 0.000 1.131 140 W CB 0.141 29.602 29.460 0.000 0.000 2.368 140 W HN 0.464 nan 8.180 nan 0.000 0.433 141 E N 0.170 120.546 120.200 0.293 0.000 2.365 141 E HA 0.381 4.731 4.350 0.000 0.000 0.280 141 E C -1.264 175.411 176.600 0.126 0.000 1.188 141 E CA -0.130 56.359 56.400 0.149 0.000 0.931 141 E CB 0.364 30.130 29.700 0.110 0.000 1.201 141 E HN 0.434 nan 8.360 nan 0.000 0.423 142 G N 1.271 110.118 108.800 0.078 0.000 2.695 142 G HA2 0.729 4.689 3.960 0.000 0.000 0.290 142 G HA3 0.729 4.689 3.960 0.000 0.000 0.290 142 G C 0.709 175.629 174.900 0.033 0.000 1.410 142 G CA 0.039 45.170 45.100 0.052 0.000 0.844 142 G HN 1.539 nan 8.290 nan 0.000 0.478 143 I N -2.254 118.329 120.570 0.021 0.000 4.908 143 I HA -0.348 3.822 4.170 0.000 0.000 0.038 143 I C 0.514 176.640 176.117 0.015 0.000 0.635 143 I CA 2.415 63.724 61.300 0.014 0.000 0.207 143 I CB -0.616 37.392 38.000 0.012 0.000 0.320 143 I HN 1.123 nan 8.210 nan 0.000 0.151 144 E N -0.258 119.950 120.200 0.013 0.000 2.735 144 E HA -0.044 4.306 4.350 0.000 0.000 0.333 144 E C -0.881 175.724 176.600 0.009 0.000 0.934 144 E CA 0.495 56.903 56.400 0.012 0.000 1.043 144 E CB -1.339 28.369 29.700 0.014 0.000 1.427 144 E HN 0.801 nan 8.360 nan 0.000 0.397 145 S N -1.805 113.899 115.700 0.007 0.000 2.672 145 S HA 0.689 5.159 4.470 0.000 0.000 0.271 145 S C 0.414 175.017 174.600 0.005 0.000 1.171 145 S CA -0.547 57.656 58.200 0.005 0.000 0.817 145 S CB 1.410 64.612 63.200 0.004 0.000 1.150 145 S HN 0.404 nan 8.310 nan 0.000 0.478 146 G N 0.000 108.802 108.800 0.003 0.000 5.446 146 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 146 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 146 G CA 0.000 45.102 45.100 0.003 0.000 0.502 146 G HN 0.000 nan 8.290 nan 0.000 0.925