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 2i9n_1_A DATA FIRST_RESID 1 DATA SEQUENCE RGKWTYNGIT YEGGGGSAAE AYAKRIAEAM AKG 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 R HA 0.000 4.371 4.340 0.052 0.000 0.208 1 R C 0.000 176.345 176.300 0.075 0.000 0.893 1 R CA 0.000 56.132 56.100 0.053 0.000 0.921 1 R CB 0.000 30.318 30.300 0.030 0.000 0.687 2 G N 3.322 112.177 108.800 0.091 0.000 3.409 2 G HA2 -0.142 3.867 3.960 0.082 0.000 0.686 2 G HA3 -0.142 3.872 3.960 0.090 0.000 0.686 2 G C -1.179 173.824 174.900 0.173 0.000 1.017 2 G CA -0.571 44.591 45.100 0.103 0.000 0.854 2 G HN -0.038 8.303 8.290 0.084 0.000 0.508 3 K N 3.770 124.259 120.400 0.147 0.000 2.518 3 K HA -0.138 4.405 4.320 0.241 -0.078 0.276 3 K C 0.141 176.873 176.600 0.220 0.000 0.974 3 K CA 0.572 56.955 56.287 0.160 0.000 0.986 3 K CB 0.426 32.953 32.500 0.045 0.000 0.901 3 K HN 0.081 8.390 8.250 0.099 0.000 0.497 4 W N -0.660 120.676 121.300 0.060 0.000 2.848 4 W HA 0.278 4.953 4.660 0.024 0.000 0.396 4 W C -1.568 174.981 176.519 0.050 0.000 1.553 4 W CA -2.548 54.813 57.345 0.027 0.000 1.488 4 W CB 0.709 30.156 29.460 -0.021 0.000 1.732 4 W HN -0.121 7.994 8.180 -0.108 0.000 0.681 5 T N -4.838 109.845 114.554 0.216 0.000 2.985 5 T HA 0.308 4.782 4.350 -0.080 -0.172 0.315 5 T C -1.271 173.542 174.700 0.189 0.000 1.001 5 T CA -1.639 60.502 62.100 0.068 0.000 1.016 5 T CB 1.515 70.425 68.868 0.070 0.000 0.993 5 T HN -0.183 8.306 8.240 0.414 0.000 0.454 6 Y N 8.910 129.128 120.300 -0.136 0.000 2.222 6 Y HA -0.054 4.580 4.550 0.140 0.000 0.290 6 Y C -0.468 175.433 175.900 0.000 0.000 1.123 6 Y CA 1.313 59.404 58.100 -0.016 0.000 1.120 6 Y CB 1.183 39.511 38.460 -0.220 0.000 1.060 6 Y HN 0.172 8.369 8.280 -0.138 0.000 0.508 7 N N -1.248 117.481 118.700 0.048 0.000 2.679 7 N HA 0.055 4.739 4.740 -0.093 0.000 0.302 7 N C -0.684 174.840 175.510 0.023 0.000 1.941 7 N CA -0.050 52.987 53.050 -0.021 0.000 0.875 7 N CB 1.058 39.547 38.487 0.004 0.000 1.278 7 N HN -0.250 8.226 8.380 0.160 0.000 0.490 8 G N -1.146 107.663 108.800 0.015 0.000 2.179 8 G HA2 -0.343 3.622 3.960 0.009 0.000 0.257 8 G HA3 -0.343 3.621 3.960 0.006 0.000 0.257 8 G C -1.330 173.581 174.900 0.018 0.000 1.010 8 G CA 0.395 45.502 45.100 0.012 0.000 0.736 8 G HN 0.054 8.350 8.290 0.011 0.000 0.513 9 I N -1.623 118.971 120.570 0.040 0.000 2.447 9 I HA 0.253 4.425 4.170 0.003 0.000 0.287 9 I C -1.907 174.226 176.117 0.027 0.000 1.023 9 I CA -2.034 59.291 61.300 0.042 0.000 1.083 9 I CB 2.211 40.268 38.000 0.094 0.000 1.245 9 I HN -0.664 7.550 8.210 0.052 0.028 0.434 10 T N 11.017 125.549 114.554 -0.036 0.000 2.738 10 T HA 0.249 4.771 4.350 -0.110 -0.238 0.293 10 T C -0.542 174.084 174.700 -0.123 0.000 0.913 10 T CA 0.192 62.246 62.100 -0.077 0.000 1.103 10 T CB -0.181 68.655 68.868 -0.053 0.000 0.880 10 T HN 0.166 8.381 8.240 -0.042 0.000 0.526 11 Y N 8.597 128.547 120.300 -0.584 0.000 2.316 11 Y HA 0.040 4.369 4.550 -0.367 0.000 0.324 11 Y C -0.568 175.186 175.900 -0.244 0.000 1.267 11 Y CA -0.483 57.286 58.100 -0.551 0.000 1.311 11 Y CB 2.143 39.874 38.460 -1.215 0.000 1.267 11 Y HN -0.264 7.770 8.280 -0.409 0.000 0.516 12 E N -1.262 118.937 120.200 -0.002 0.000 2.378 12 E HA 0.115 4.517 4.350 0.086 0.000 0.265 12 E C 0.130 176.804 176.600 0.123 0.000 0.932 12 E CA -0.710 55.723 56.400 0.055 0.000 0.795 12 E CB 2.638 32.333 29.700 -0.010 0.000 1.296 12 E HN 0.074 8.384 8.360 -0.083 0.000 0.438 13 G N 0.594 109.458 108.800 0.107 0.000 2.953 13 G HA2 -0.174 3.823 3.960 0.062 0.000 0.203 13 G HA3 -0.174 3.848 3.960 0.103 0.000 0.203 13 G C -0.056 174.913 174.900 0.116 0.000 1.094 13 G CA -0.676 44.483 45.100 0.098 0.000 1.016 13 G HN 0.390 8.731 8.290 0.085 0.000 0.535 14 G N 0.896 109.754 108.800 0.096 0.000 2.793 14 G HA2 -0.368 3.652 3.960 0.070 0.000 0.334 14 G HA3 -0.368 3.625 3.960 0.055 0.000 0.334 14 G C -1.134 173.835 174.900 0.115 0.000 1.186 14 G CA 0.404 45.553 45.100 0.082 0.000 0.960 14 G HN -0.008 8.331 8.290 0.081 0.000 0.562 15 G N -0.411 108.431 108.800 0.070 0.000 2.694 15 G HA2 0.264 4.260 3.960 0.060 0.000 0.290 15 G HA3 0.264 4.198 3.960 -0.043 0.000 0.290 15 G C -1.549 173.312 174.900 -0.064 0.000 1.386 15 G CA -1.165 43.939 45.100 0.006 0.000 0.872 15 G HN -0.466 7.850 8.290 0.043 0.000 0.475 16 G N -0.330 108.298 108.800 -0.287 0.000 2.384 16 G HA2 0.223 4.093 3.960 -0.149 0.000 0.316 16 G HA3 0.223 3.844 3.960 -0.565 0.000 0.316 16 G C -0.584 174.133 174.900 -0.305 0.000 1.160 16 G CA -0.500 44.402 45.100 -0.330 0.000 0.936 16 G HN 0.194 8.189 8.290 -0.492 0.000 0.455 17 S N 4.140 119.728 115.700 -0.187 0.000 2.672 17 S HA 0.177 4.551 4.470 -0.160 0.000 0.276 17 S C -0.017 174.496 174.600 -0.144 0.000 1.207 17 S CA -0.960 57.150 58.200 -0.151 0.000 1.002 17 S CB 1.886 65.024 63.200 -0.105 0.000 0.998 17 S HN -0.285 7.939 8.310 -0.142 0.000 0.542 18 A N 1.482 124.238 122.820 -0.107 0.000 1.973 18 A HA -0.004 4.259 4.320 -0.095 0.000 0.210 18 A C 1.868 179.431 177.584 -0.035 0.000 1.200 18 A CA 1.550 53.540 52.037 -0.078 0.000 0.707 18 A CB -0.300 18.661 19.000 -0.065 0.000 0.862 18 A HN 0.277 8.373 8.150 -0.091 0.000 0.461 19 A N -0.025 122.785 122.820 -0.016 0.000 1.969 19 A HA -0.182 4.194 4.320 0.094 0.000 0.218 19 A C 0.996 178.581 177.584 0.001 0.000 1.169 19 A CA 2.376 54.446 52.037 0.055 0.000 0.635 19 A CB -0.807 18.239 19.000 0.077 0.000 0.810 19 A HN 0.355 8.487 8.150 -0.029 0.000 0.445 20 E N -1.944 118.180 120.200 -0.126 0.000 2.331 20 E HA -0.288 3.765 4.350 -0.495 0.000 0.199 20 E C 1.357 177.789 176.600 -0.280 0.000 1.008 20 E CA 1.851 58.078 56.400 -0.289 0.000 0.843 20 E CB -1.105 28.478 29.700 -0.196 0.000 0.761 20 E HN 0.424 8.713 8.360 -0.098 0.012 0.507 21 A N 0.929 123.679 122.820 -0.118 0.000 1.909 21 A HA -0.382 3.903 4.320 -0.058 0.000 0.221 21 A C 1.943 179.508 177.584 -0.031 0.000 1.223 21 A CA 3.183 55.191 52.037 -0.049 0.000 0.658 21 A CB -0.639 18.367 19.000 0.011 0.000 0.831 21 A HN -0.228 7.689 8.150 -0.071 0.190 0.462 22 Y N -2.742 117.553 120.300 -0.008 0.000 2.242 22 Y HA -0.387 4.161 4.550 -0.002 0.000 0.291 22 Y C 1.036 176.934 175.900 -0.003 0.000 1.137 22 Y CA 1.233 59.330 58.100 -0.005 0.000 1.181 22 Y CB -1.137 37.319 38.460 -0.006 0.000 0.989 22 Y HN -0.622 7.765 8.280 0.162 -0.010 0.527 23 A N 0.706 122.870 122.820 -1.094 0.000 1.841 23 A HA -0.428 3.482 4.320 -0.684 0.000 0.216 23 A C 2.036 179.465 177.584 -0.259 0.000 1.199 23 A CA 2.910 54.471 52.037 -0.793 0.000 0.621 23 A CB -0.930 17.591 19.000 -0.798 0.000 0.835 23 A HN -0.257 6.960 8.150 -1.375 0.109 0.445 24 K N -2.406 117.870 120.400 -0.206 0.000 2.107 24 K HA -0.375 3.896 4.320 -0.081 0.000 0.211 24 K C 2.475 179.049 176.600 -0.043 0.000 1.049 24 K CA 2.823 59.054 56.287 -0.092 0.000 0.927 24 K CB -0.344 32.117 32.500 -0.064 0.000 0.714 24 K HN 0.066 8.065 8.250 -0.253 0.099 0.452 25 R N -2.762 117.725 120.500 -0.022 0.000 2.062 25 R HA -0.208 4.142 4.340 0.016 0.000 0.231 25 R C 2.592 178.913 176.300 0.035 0.000 1.136 25 R CA 2.774 58.888 56.100 0.023 0.000 0.948 25 R CB 0.239 30.573 30.300 0.058 0.000 0.845 25 R HN -0.858 7.302 8.270 -0.037 0.088 0.430 26 I N 0.040 120.647 120.570 0.061 0.000 2.502 26 I HA -0.490 3.728 4.170 0.080 0.000 0.258 26 I C 1.199 177.336 176.117 0.034 0.000 1.172 26 I CA 3.260 64.606 61.300 0.077 0.000 1.430 26 I CB -0.723 37.368 38.000 0.152 0.000 1.086 26 I HN 0.337 8.428 8.210 0.077 0.166 0.440 27 A N -0.346 122.477 122.820 0.005 0.000 1.971 27 A HA -0.481 3.836 4.320 -0.005 0.000 0.222 27 A C 2.096 179.685 177.584 0.008 0.000 1.182 27 A CA 3.289 55.324 52.037 -0.003 0.000 0.649 27 A CB -1.334 17.658 19.000 -0.014 0.000 0.818 27 A HN 0.288 8.272 8.150 -0.012 0.158 0.458 28 E N -2.454 117.754 120.200 0.014 0.000 2.016 28 E HA -0.310 4.046 4.350 0.010 0.000 0.190 28 E C 2.564 179.175 176.600 0.018 0.000 0.985 28 E CA 2.472 58.880 56.400 0.014 0.000 0.802 28 E CB 0.001 29.711 29.700 0.016 0.000 0.762 28 E HN -0.068 8.184 8.360 0.016 0.117 0.448 29 A N -0.370 122.465 122.820 0.025 0.000 1.915 29 A HA -0.353 3.980 4.320 0.022 0.000 0.220 29 A C 1.930 179.527 177.584 0.023 0.000 1.198 29 A CA 2.809 54.861 52.037 0.026 0.000 0.647 29 A CB -0.734 18.288 19.000 0.037 0.000 0.825 29 A HN -0.278 7.890 8.150 0.030 0.000 0.456 30 M N -1.876 117.739 119.600 0.024 0.000 2.110 30 M HA -0.308 4.186 4.480 0.022 0.000 0.257 30 M C 1.160 177.468 176.300 0.014 0.000 1.071 30 M CA 2.046 57.358 55.300 0.020 0.000 1.096 30 M CB 0.008 32.618 32.600 0.017 0.000 1.300 30 M HN 0.144 8.454 8.290 0.027 -0.004 0.411 31 A N -0.840 121.987 122.820 0.011 0.000 2.483 31 A HA -0.061 4.264 4.320 0.007 0.000 0.238 31 A C -1.815 175.774 177.584 0.009 0.000 1.070 31 A CA 0.802 52.844 52.037 0.008 0.000 0.770 31 A CB 0.623 19.627 19.000 0.007 0.000 1.008 31 A HN -0.317 7.769 8.150 0.011 0.070 0.497 32 K N 0.277 120.681 120.400 0.007 0.000 2.642 32 K HA 0.078 4.402 4.320 0.007 0.000 0.290 32 K C -1.694 174.909 176.600 0.005 0.000 1.006 32 K CA -0.601 55.691 56.287 0.007 0.000 0.869 32 K CB 2.540 35.045 32.500 0.007 0.000 1.499 32 K HN -0.113 8.140 8.250 0.006 0.000 0.403 33 G N 0.000 108.803 108.800 0.005 0.000 5.446 33 G HA2 0.000 nan 3.960 nan 0.000 0.244 33 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 33 G CA 0.000 45.102 45.100 0.004 0.000 0.502 33 G HN 0.000 8.293 8.290 0.005 0.000 0.925