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 1jau_1_A DATA FIRST_RESID 1 DATA SEQUENCE KWASLWNWFN ITNWLWYIK 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 K HA 0.000 4.381 4.320 0.102 0.000 0.191 1 K C 0.000 176.655 176.600 0.092 0.000 0.988 1 K CA 0.000 56.300 56.287 0.023 0.000 0.838 1 K CB 0.000 32.416 32.500 -0.140 0.000 1.064 2 W N 0.544 121.874 121.300 0.050 0.000 3.102 2 W HA 0.272 4.965 4.660 0.054 0.000 0.401 2 W C -1.249 175.333 176.519 0.105 0.000 1.070 2 W CA -0.577 56.803 57.345 0.058 0.000 1.921 2 W CB -0.066 29.415 29.460 0.035 0.000 1.118 2 W HN -0.091 7.869 8.180 -0.367 0.000 0.647 3 A N 1.611 124.292 122.820 -0.231 0.000 2.324 3 A HA 0.015 4.259 4.320 -0.127 0.000 0.240 3 A C -0.743 176.899 177.584 0.098 0.000 1.347 3 A CA 0.901 52.871 52.037 -0.111 0.000 1.036 3 A CB -0.858 18.042 19.000 -0.167 0.000 0.917 3 A HN -0.240 7.670 8.150 -0.264 0.081 0.519 4 S N -2.546 113.227 115.700 0.121 0.000 2.668 4 S HA 0.170 4.832 4.470 -0.018 -0.203 0.244 4 S C -0.553 174.135 174.600 0.147 0.000 1.140 4 S CA 0.430 58.673 58.200 0.071 0.000 1.134 4 S CB 0.018 63.253 63.200 0.059 0.000 0.954 4 S HN -0.816 7.459 8.310 0.179 0.143 0.490 5 L N -4.298 117.054 121.223 0.215 0.000 3.195 5 L HA 0.371 4.982 4.340 0.453 0.000 0.290 5 L C 0.552 177.601 176.870 0.298 0.000 1.092 5 L CA 1.189 56.230 54.840 0.335 0.000 1.094 5 L CB 0.130 42.372 42.059 0.304 0.000 1.743 5 L HN -0.483 7.882 8.230 0.226 0.000 0.579 6 W N -0.440 120.964 121.300 0.173 0.000 2.518 6 W HA -0.208 4.539 4.660 0.145 0.000 0.273 6 W C 0.141 176.761 176.519 0.169 0.000 1.247 6 W CA 1.866 59.295 57.345 0.140 0.000 1.288 6 W CB -0.368 29.153 29.460 0.101 0.000 1.107 6 W HN 0.175 8.579 8.180 0.373 0.000 0.586 7 N N 0.096 118.251 118.700 -0.909 0.000 2.258 7 N HA -0.394 3.414 4.740 -1.552 0.000 0.187 7 N C 0.091 175.514 175.510 -0.144 0.000 1.012 7 N CA 2.654 55.163 53.050 -0.902 0.000 0.870 7 N CB -1.196 36.888 38.487 -0.672 0.000 0.977 7 N HN 0.033 7.824 8.380 -0.946 0.022 0.434 8 W N -2.871 118.372 121.300 -0.096 0.000 2.871 8 W HA 0.119 4.766 4.660 -0.021 0.000 0.267 8 W C -0.164 176.391 176.519 0.059 0.000 1.180 8 W CA -1.429 55.911 57.345 -0.007 0.000 1.463 8 W CB 1.119 30.571 29.460 -0.012 0.000 0.966 8 W HN -0.938 7.311 8.180 0.170 0.033 0.605 9 F N 3.246 122.684 119.950 -0.854 0.000 2.269 9 F HA -0.362 3.208 4.527 -1.594 0.000 0.301 9 F C 0.665 176.199 175.800 -0.443 0.000 1.082 9 F CA 3.504 60.961 58.000 -0.904 0.000 1.360 9 F CB 0.593 39.346 39.000 -0.412 0.000 1.041 9 F HN -0.477 7.624 8.300 -0.179 0.092 0.512 10 N N -3.340 115.360 118.700 0.001 0.000 2.424 10 N HA -0.156 4.857 4.740 0.063 -0.234 0.178 10 N C 2.184 177.726 175.510 0.052 0.000 1.060 10 N CA 1.185 54.319 53.050 0.139 0.000 0.901 10 N CB 0.498 39.243 38.487 0.430 0.000 0.979 10 N HN -0.436 7.978 8.380 0.108 0.031 0.451 11 I N 0.695 121.166 120.570 -0.165 0.000 2.439 11 I HA -0.356 3.059 4.170 -1.258 0.000 0.251 11 I C 0.628 176.229 176.117 -0.860 0.000 1.139 11 I CA 3.144 64.025 61.300 -0.699 0.000 1.438 11 I CB -0.200 37.599 38.000 -0.335 0.000 1.085 11 I HN -0.220 7.712 8.210 -0.142 0.192 0.427 12 T N -1.883 112.310 114.554 -0.602 0.000 3.163 12 T HA -0.233 3.966 4.350 -0.252 0.000 0.260 12 T C 0.372 174.811 174.700 -0.436 0.000 1.156 12 T CA 2.827 64.598 62.100 -0.549 0.000 1.072 12 T CB -0.804 67.501 68.868 -0.939 0.000 0.937 12 T HN -0.289 7.534 8.240 -0.663 0.020 0.528 13 N N 1.337 119.830 118.700 -0.344 0.000 2.349 13 N HA -0.022 4.647 4.740 -0.118 0.000 0.180 13 N C 0.924 176.518 175.510 0.139 0.000 1.024 13 N CA 2.105 55.107 53.050 -0.080 0.000 0.869 13 N CB 0.708 39.223 38.487 0.046 0.000 1.022 13 N HN -0.466 7.423 8.380 -0.454 0.220 0.433 14 W N -2.888 118.496 121.300 0.141 0.000 2.588 14 W HA 0.214 5.018 4.660 0.239 0.000 0.277 14 W C 1.204 177.930 176.519 0.345 0.000 1.221 14 W CA -0.383 57.105 57.345 0.238 0.000 1.355 14 W CB -0.214 29.347 29.460 0.169 0.000 1.083 14 W HN -0.776 7.131 8.180 -0.455 0.000 0.581 15 L N -0.721 120.430 121.223 -0.119 0.000 2.131 15 L HA -0.256 4.140 4.340 0.093 0.000 0.210 15 L C 1.320 178.273 176.870 0.139 0.000 1.092 15 L CA 4.159 58.975 54.840 -0.039 0.000 0.759 15 L CB -0.882 41.017 42.059 -0.267 0.000 0.903 15 L HN -0.140 7.607 8.230 -0.806 0.000 0.435 16 W N -1.384 119.871 121.300 -0.074 0.000 2.425 16 W HA -0.315 4.316 4.660 -0.048 0.000 0.277 16 W C 0.711 177.260 176.519 0.051 0.000 1.231 16 W CA 2.479 59.808 57.345 -0.027 0.000 1.248 16 W CB 0.215 29.647 29.460 -0.047 0.000 1.117 16 W HN -0.067 8.292 8.180 0.325 0.016 0.568 17 Y N -2.306 118.105 120.300 0.185 0.000 2.420 17 Y HA -0.150 4.462 4.550 0.105 0.000 0.292 17 Y C 0.349 176.297 175.900 0.079 0.000 1.119 17 Y CA 2.012 60.189 58.100 0.128 0.000 1.229 17 Y CB 0.296 38.853 38.460 0.162 0.000 1.026 17 Y HN -0.532 7.862 8.280 0.469 0.168 0.554 18 I N -0.441 119.988 120.570 -0.235 0.000 2.162 18 I HA -0.354 3.434 4.170 -0.636 0.000 0.238 18 I C 1.091 177.056 176.117 -0.252 0.000 1.076 18 I CA 2.224 63.326 61.300 -0.330 0.000 1.353 18 I CB 0.447 38.417 38.000 -0.049 0.000 1.063 18 I HN -0.393 7.707 8.210 0.078 0.157 0.408 19 K N 0.000 120.282 120.400 -0.197 0.000 2.780 19 K HA 0.000 4.213 4.320 -0.178 0.000 0.191 19 K CA 0.000 56.157 56.287 -0.217 0.000 0.838 19 K CB 0.000 32.344 32.500 -0.259 0.000 1.064 19 K HN 0.000 8.153 8.250 -0.162 0.000 0.543