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 1emz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAHWGVLAGI AYFSMVGNWA K 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.922 3.960 -0.063 0.000 0.244 1 G C 0.000 174.796 174.900 -0.173 0.000 0.946 1 G CA 0.000 45.045 45.100 -0.092 0.000 0.502 2 A N 2.060 124.718 122.820 -0.269 0.000 2.362 2 A HA 0.240 4.266 4.320 -0.491 0.000 0.276 2 A C -0.740 176.492 177.584 -0.586 0.000 1.153 2 A CA -0.367 51.305 52.037 -0.607 0.000 0.813 2 A CB 0.539 18.903 19.000 -1.060 0.000 1.081 2 A HN -0.017 8.022 8.150 -0.185 0.000 0.507 3 H N 5.630 124.393 119.070 -0.511 0.000 2.970 3 H HA 0.008 4.463 4.556 -0.168 0.000 0.226 3 H C 0.111 175.332 175.328 -0.179 0.000 1.909 3 H CA -2.173 53.719 56.048 -0.260 0.000 1.388 3 H CB -0.552 29.116 29.762 -0.157 0.000 1.773 3 H HN 0.630 8.742 8.280 -0.281 0.000 0.559 4 W N 2.566 123.967 121.300 0.167 0.000 2.392 4 W HA -0.374 4.321 4.660 0.059 0.000 0.279 4 W C 1.647 178.198 176.519 0.054 0.000 1.225 4 W CA 1.844 59.239 57.345 0.084 0.000 1.233 4 W CB -0.275 29.232 29.460 0.079 0.000 1.122 4 W HN -0.183 7.875 8.180 -0.122 0.048 0.561 5 G N -2.846 106.153 108.800 0.333 0.000 2.442 5 G HA2 -0.351 3.718 3.960 0.181 0.000 0.219 5 G HA3 -0.351 3.740 3.960 0.218 0.000 0.219 5 G C 0.270 175.177 174.900 0.012 0.000 1.141 5 G CA 2.031 47.240 45.100 0.183 0.000 0.763 5 G HN 0.265 8.781 8.290 0.421 0.027 0.554 6 V N -1.026 118.758 119.914 -0.216 0.000 3.644 6 V HA 0.085 4.115 4.120 -0.150 0.000 0.267 6 V C 0.077 176.105 176.094 -0.110 0.000 1.277 6 V CA 0.663 62.802 62.300 -0.267 0.000 1.096 6 V CB 1.049 32.494 31.823 -0.630 0.000 0.828 6 V HN -0.713 7.258 8.190 -0.344 0.012 0.446 7 L N -2.055 119.169 121.223 0.002 0.000 2.693 7 L HA 0.269 4.655 4.340 0.076 0.000 0.235 7 L C 0.682 177.750 176.870 0.331 0.000 1.127 7 L CA -0.140 54.786 54.840 0.143 0.000 0.914 7 L CB -0.101 42.008 42.059 0.083 0.000 1.193 7 L HN -0.404 7.720 8.230 0.017 0.116 0.502 8 A N 0.870 123.873 122.820 0.305 0.000 1.972 8 A HA -0.288 4.191 4.320 0.265 0.000 0.219 8 A C 1.861 179.577 177.584 0.221 0.000 1.169 8 A CA 3.360 55.548 52.037 0.252 0.000 0.635 8 A CB -1.117 17.983 19.000 0.166 0.000 0.810 8 A HN 0.222 8.450 8.150 0.237 0.063 0.446 9 G N -2.255 106.648 108.800 0.171 0.000 2.408 9 G HA2 -0.286 3.779 3.960 0.176 0.000 0.217 9 G HA3 -0.286 3.747 3.960 0.121 0.000 0.217 9 G C 1.058 176.119 174.900 0.270 0.000 1.150 9 G CA 1.527 46.736 45.100 0.182 0.000 0.776 9 G HN 0.381 8.726 8.290 0.134 0.025 0.542 10 I N 3.115 123.817 120.570 0.220 0.000 2.127 10 I HA -0.524 3.758 4.170 0.187 0.000 0.241 10 I C 1.480 177.756 176.117 0.265 0.000 1.075 10 I CA 3.354 64.784 61.300 0.218 0.000 1.334 10 I CB -0.164 37.943 38.000 0.180 0.000 1.040 10 I HN -0.828 7.381 8.210 0.191 0.116 0.405 11 A N -0.784 122.190 122.820 0.256 0.000 1.933 11 A HA -0.329 4.082 4.320 0.151 0.000 0.218 11 A C 1.880 179.559 177.584 0.158 0.000 1.175 11 A CA 3.068 55.206 52.037 0.168 0.000 0.628 11 A CB -1.052 17.987 19.000 0.065 0.000 0.814 11 A HN -0.555 7.766 8.150 0.285 0.000 0.444 12 Y N -0.215 120.147 120.300 0.104 0.000 2.114 12 Y HA -0.428 4.143 4.550 0.034 0.000 0.284 12 Y C 1.764 177.737 175.900 0.123 0.000 1.143 12 Y CA 4.280 62.432 58.100 0.086 0.000 1.135 12 Y CB 0.225 38.741 38.460 0.094 0.000 0.980 12 Y HN -0.548 7.870 8.280 0.375 0.087 0.499 13 F N -1.056 119.051 119.950 0.262 0.000 2.171 13 F HA -0.516 4.139 4.527 0.213 0.000 0.300 13 F C 1.903 177.774 175.800 0.118 0.000 1.090 13 F CA 3.951 62.060 58.000 0.181 0.000 1.293 13 F CB 0.283 39.368 39.000 0.141 0.000 1.013 13 F HN 0.590 9.114 8.300 0.559 0.111 0.486 14 S N -0.201 115.683 115.700 0.307 0.000 2.370 14 S HA -0.497 4.112 4.470 0.232 0.000 0.226 14 S C 1.952 176.608 174.600 0.093 0.000 1.033 14 S CA 3.761 62.076 58.200 0.192 0.000 1.011 14 S CB -0.090 63.199 63.200 0.148 0.000 0.852 14 S HN 0.259 8.750 8.310 0.319 0.011 0.457 15 M N 1.857 121.474 119.600 0.028 0.000 2.175 15 M HA -0.316 4.161 4.480 -0.006 0.000 0.264 15 M C 1.670 177.996 176.300 0.043 0.000 1.063 15 M CA 3.956 59.241 55.300 -0.026 0.000 1.119 15 M CB 0.264 32.767 32.600 -0.163 0.000 1.377 15 M HN -0.677 7.628 8.290 0.025 0.000 0.415 16 V N -0.918 119.008 119.914 0.019 0.000 2.490 16 V HA -0.475 3.902 4.120 0.429 0.000 0.250 16 V C 1.876 177.961 176.094 -0.015 0.000 1.061 16 V CA 4.890 67.241 62.300 0.085 0.000 1.064 16 V CB -0.896 30.826 31.823 -0.168 0.000 0.670 16 V HN -0.201 7.889 8.190 -0.033 0.080 0.461 17 G N -0.736 108.049 108.800 -0.024 0.000 2.402 17 G HA2 -0.357 3.598 3.960 -0.009 0.000 0.216 17 G HA3 -0.357 3.662 3.960 0.097 0.000 0.216 17 G C 0.954 175.883 174.900 0.048 0.000 1.162 17 G CA 2.336 47.454 45.100 0.030 0.000 0.777 17 G HN 0.328 8.487 8.290 -0.008 0.126 0.539 18 N N 1.035 119.781 118.700 0.077 0.000 2.171 18 N HA -0.153 4.624 4.740 0.060 0.000 0.184 18 N C 1.419 177.010 175.510 0.135 0.000 1.021 18 N CA 2.858 55.957 53.050 0.081 0.000 0.854 18 N CB 0.038 38.564 38.487 0.064 0.000 0.994 18 N HN -0.525 7.816 8.380 0.077 0.086 0.426 19 W N 0.807 122.066 121.300 -0.068 0.000 2.355 19 W HA -0.211 4.412 4.660 -0.061 0.000 0.309 19 W C 1.306 177.789 176.519 -0.059 0.000 1.206 19 W CA 1.785 59.087 57.345 -0.071 0.000 1.284 19 W CB -0.208 29.193 29.460 -0.098 0.000 1.145 19 W HN 0.231 8.460 8.180 0.269 0.112 0.502 20 A N -1.678 121.018 122.820 -0.206 0.000 1.859 20 A HA -0.348 3.610 4.320 -0.604 0.000 0.218 20 A C -0.571 176.905 177.584 -0.180 0.000 1.209 20 A CA 1.280 53.109 52.037 -0.346 0.000 0.639 20 A CB -0.086 18.773 19.000 -0.235 0.000 0.835 20 A HN -0.161 7.830 8.150 -0.070 0.117 0.450 21 K N 0.000 120.355 120.400 -0.075 0.000 2.780 21 K HA 0.000 4.314 4.320 -0.011 0.000 0.191 21 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 21 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 21 K HN 0.000 8.219 8.250 -0.052 0.000 0.543