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 1ien_4_A DATA FIRST_RESID 1 DATA SEQUENCE FNWRccLIPA cRRNHKKFc 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 F HA 0.000 4.425 4.527 -0.169 0.000 0.279 1 F C 0.000 175.616 175.800 -0.306 0.000 0.967 1 F CA 0.000 57.876 58.000 -0.207 0.000 1.383 1 F CB 0.000 38.873 39.000 -0.212 0.000 1.145 2 N N -0.316 118.248 118.700 -0.227 0.000 1.189 2 N HA -0.343 3.940 4.740 -0.763 0.000 0.105 2 N C 0.373 175.365 175.510 -0.862 0.000 0.794 2 N CA 2.135 54.669 53.050 -0.859 0.000 0.837 2 N CB -1.117 36.474 38.487 -1.494 0.000 0.971 2 N HN -0.121 8.370 8.380 0.186 0.000 0.657 3 W N -1.717 119.497 121.300 -0.145 0.000 3.197 3 W HA 0.003 4.557 4.660 -0.176 0.000 0.274 3 W C 0.924 177.309 176.519 -0.224 0.000 1.297 3 W CA -0.364 56.885 57.345 -0.161 0.000 1.662 3 W CB -0.532 28.890 29.460 -0.062 0.000 1.106 3 W HN 0.203 7.139 8.180 -2.072 0.000 0.663 4 R N 1.551 122.041 120.500 -0.015 0.000 2.139 4 R HA -0.366 4.037 4.340 0.105 0.000 0.243 4 R C 1.727 177.925 176.300 -0.171 0.000 1.145 4 R CA 2.842 58.923 56.100 -0.031 0.000 0.976 4 R CB -1.095 29.158 30.300 -0.079 0.000 0.866 4 R HN -0.350 7.731 8.270 -0.201 0.067 0.449 5 c N -1.045 117.283 118.600 -0.453 0.000 2.398 5 c HA -0.282 4.089 4.570 -0.331 0.000 0.276 5 c C 1.713 175.695 174.090 -0.180 0.000 1.222 5 c CA 3.055 59.099 56.329 -0.475 0.000 1.746 5 c CB -1.852 39.976 42.510 -1.136 0.000 2.039 5 c HN -0.378 7.413 8.230 -0.683 0.030 0.470 6 c N -0.940 117.589 118.600 -0.119 0.000 2.411 6 c HA -0.319 4.279 4.570 0.047 0.000 0.279 6 c C 1.518 175.616 174.090 0.014 0.000 1.288 6 c CA 3.289 59.625 56.329 0.012 0.000 1.764 6 c CB -1.341 41.207 42.510 0.064 0.000 1.974 6 c HN -0.313 7.706 8.230 -0.188 0.099 0.498 7 L N -2.730 118.493 121.223 0.001 0.000 2.179 7 L HA -0.064 4.285 4.340 0.015 0.000 0.208 7 L C 0.758 177.628 176.870 -0.000 0.000 1.096 7 L CA 1.094 55.939 54.840 0.009 0.000 0.779 7 L CB -0.089 41.981 42.059 0.018 0.000 0.922 7 L HN -0.666 7.414 8.230 -0.013 0.142 0.443 8 I N -1.990 118.569 120.570 -0.018 0.000 2.529 8 I HA 0.100 4.268 4.170 -0.003 0.000 0.284 8 I C -0.896 175.224 176.117 0.006 0.000 1.082 8 I CA -1.395 59.899 61.300 -0.010 0.000 1.406 8 I CB 0.403 38.388 38.000 -0.025 0.000 1.405 8 I HN -0.411 7.669 8.210 -0.042 0.105 0.548 9 P HA 0.005 4.438 4.420 0.022 0.000 0.219 9 P C 0.424 177.738 177.300 0.025 0.000 1.154 9 P CA 2.291 65.402 63.100 0.018 0.000 0.826 9 P CB 0.168 31.876 31.700 0.014 0.000 0.795 10 A N -1.733 121.101 122.820 0.023 0.000 2.066 10 A HA -0.103 4.231 4.320 0.024 0.000 0.218 10 A C 1.808 179.422 177.584 0.050 0.000 1.157 10 A CA 2.337 54.392 52.037 0.029 0.000 0.670 10 A CB -1.129 17.885 19.000 0.023 0.000 0.804 10 A HN 0.105 8.266 8.150 0.018 0.000 0.453 11 c N -2.184 116.451 118.600 0.058 0.000 2.541 11 c HA -0.104 4.569 4.570 0.172 0.000 0.284 11 c C 2.069 176.256 174.090 0.163 0.000 1.341 11 c CA 1.323 57.724 56.329 0.120 0.000 1.732 11 c CB -1.204 41.331 42.510 0.042 0.000 2.126 11 c HN 0.147 8.265 8.230 0.036 0.134 0.505 12 R N 0.490 121.045 120.500 0.092 0.000 2.241 12 R HA -0.274 4.238 4.340 0.173 -0.068 0.224 12 R C 1.640 177.994 176.300 0.089 0.000 1.101 12 R CA 1.921 58.087 56.100 0.111 0.000 0.995 12 R CB -1.693 28.648 30.300 0.068 0.000 0.870 12 R HN 0.116 8.417 8.270 0.052 0.000 0.463 13 R N -1.652 118.884 120.500 0.059 0.000 2.096 13 R HA -0.246 4.110 4.340 0.027 0.000 0.235 13 R C 1.430 177.727 176.300 -0.006 0.000 1.127 13 R CA 2.847 58.963 56.100 0.027 0.000 0.968 13 R CB -0.336 29.975 30.300 0.019 0.000 0.861 13 R HN -0.416 7.837 8.270 0.062 0.054 0.440 14 N N -4.103 114.580 118.700 -0.029 0.000 2.280 14 N HA 0.029 4.664 4.740 -0.175 0.000 0.192 14 N C -0.150 175.056 175.510 -0.506 0.000 1.109 14 N CA 1.014 53.937 53.050 -0.212 0.000 0.855 14 N CB 1.438 39.803 38.487 -0.204 0.000 0.974 14 N HN -0.372 7.911 8.380 0.036 0.119 0.482 15 H N -1.803 117.277 119.070 0.017 0.000 2.901 15 H HA 0.250 4.867 4.556 0.102 0.000 0.227 15 H C -1.043 174.388 175.328 0.172 0.000 1.390 15 H CA -1.163 54.938 56.048 0.088 0.000 1.120 15 H CB 0.090 29.883 29.762 0.051 0.000 2.131 15 H HN -0.388 7.796 8.280 0.076 0.142 0.549 16 K N 1.317 121.820 120.400 0.172 0.000 1.964 16 K HA -0.312 4.133 4.320 0.124 -0.051 0.218 16 K C 1.751 178.450 176.600 0.166 0.000 1.043 16 K CA 2.695 59.065 56.287 0.137 0.000 0.966 16 K CB 0.042 32.590 32.500 0.081 0.000 0.739 16 K HN -0.054 8.254 8.250 0.097 0.000 0.443 17 K N -0.969 119.523 120.400 0.154 0.000 2.439 17 K HA -0.174 4.208 4.320 0.104 0.000 0.197 17 K C 1.188 177.893 176.600 0.175 0.000 1.041 17 K CA 1.609 57.975 56.287 0.131 0.000 0.970 17 K CB -1.712 30.843 32.500 0.092 0.000 0.773 17 K HN 0.135 8.466 8.250 0.136 0.000 0.479 18 F N -1.768 118.252 119.950 0.117 0.000 2.216 18 F HA -0.191 4.422 4.527 0.143 0.000 0.300 18 F C 0.872 176.775 175.800 0.171 0.000 1.085 18 F CA 0.701 58.807 58.000 0.176 0.000 1.326 18 F CB 0.332 39.517 39.000 0.309 0.000 1.027 18 F HN -0.427 8.044 8.300 0.384 0.060 0.497 19 c N 0.000 118.805 118.600 0.342 0.000 2.653 19 c HA 0.000 4.732 4.570 0.271 0.000 0.325 19 c CA 0.000 56.464 56.329 0.225 0.000 1.963 19 c CB 0.000 42.606 42.510 0.160 0.000 2.134 19 c HN 0.000 8.299 8.230 0.356 0.144 0.568