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 1tsk_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVIGQRcYRS PDcYSAcKKL VGKATGKcTN GRcDc 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 V HA 0.000 4.130 4.120 0.016 0.000 0.244 1 V C 0.000 176.106 176.094 0.021 0.000 1.182 1 V CA 0.000 62.310 62.300 0.017 0.000 1.235 1 V CB 0.000 31.831 31.823 0.013 0.000 1.184 2 V N 4.011 123.936 119.914 0.018 0.000 2.479 2 V HA -0.005 4.309 4.120 0.022 -0.181 0.281 2 V C -1.009 175.095 176.094 0.016 0.000 1.031 2 V CA 0.639 62.949 62.300 0.018 0.000 1.038 2 V CB -0.317 31.514 31.823 0.014 0.000 0.981 2 V HN 0.134 8.333 8.190 0.015 0.000 0.478 3 I N 2.900 123.482 120.570 0.019 0.000 2.892 3 I HA 0.438 4.616 4.170 0.014 0.000 0.306 3 I C -1.029 175.097 176.117 0.015 0.000 1.078 3 I CA -1.924 59.386 61.300 0.016 0.000 1.032 3 I CB 3.559 41.571 38.000 0.019 0.000 1.229 3 I HN 0.157 8.257 8.210 0.022 0.122 0.435 4 G N 0.263 109.071 108.800 0.012 0.000 3.452 4 G HA2 -0.089 3.876 3.960 0.009 0.000 0.258 4 G HA3 -0.089 3.876 3.960 0.009 0.000 0.258 4 G C -1.016 173.892 174.900 0.012 0.000 1.305 4 G CA -0.515 44.592 45.100 0.010 0.000 1.514 4 G HN 0.387 8.684 8.290 0.012 0.000 0.593 5 Q N 1.477 121.287 119.800 0.016 0.000 2.563 5 Q HA 0.130 4.480 4.340 0.018 0.000 0.232 5 Q C -0.813 175.198 176.000 0.019 0.000 1.106 5 Q CA -2.370 53.444 55.803 0.019 0.000 0.913 5 Q CB 0.397 29.148 28.738 0.023 0.000 1.175 5 Q HN -0.694 7.469 8.270 0.017 0.117 0.540 6 R N 1.005 121.515 120.500 0.017 0.000 2.598 6 R HA -0.328 4.226 4.340 0.009 -0.208 0.266 6 R C -0.479 175.837 176.300 0.026 0.000 0.977 6 R CA 0.608 56.718 56.100 0.016 0.000 1.097 6 R CB -0.117 30.192 30.300 0.014 0.000 0.911 6 R HN -0.414 7.865 8.270 0.015 0.000 0.419 7 c N 3.577 122.189 118.600 0.020 0.000 2.486 7 c HA 0.230 5.042 4.570 0.053 -0.210 0.348 7 c C -1.718 172.407 174.090 0.060 0.000 1.203 7 c CA -1.578 54.773 56.329 0.038 0.000 1.911 7 c CB 1.990 44.508 42.510 0.013 0.000 2.340 7 c HN 0.247 8.365 8.230 0.006 0.115 0.511 8 Y N 1.736 122.014 120.300 -0.037 0.000 2.817 8 Y HA 0.213 4.747 4.550 -0.027 0.000 0.257 8 Y C -0.775 175.099 175.900 -0.044 0.000 1.055 8 Y CA 0.611 58.691 58.100 -0.034 0.000 1.319 8 Y CB 1.750 40.191 38.460 -0.032 0.000 1.481 8 Y HN 0.091 8.557 8.280 0.156 -0.092 0.471 9 R N -0.337 120.305 120.500 0.236 0.000 2.902 9 R HA 0.349 4.750 4.340 0.101 0.000 0.258 9 R C -0.668 175.616 176.300 -0.027 0.000 1.071 9 R CA -1.690 54.463 56.100 0.088 0.000 1.024 9 R CB 2.424 32.742 30.300 0.030 0.000 1.184 9 R HN -0.698 7.845 8.270 0.210 -0.147 0.492 10 S N 0.219 115.881 115.700 -0.064 0.000 2.407 10 S HA -0.293 4.136 4.470 -0.068 0.000 0.244 10 S C 0.335 174.796 174.600 -0.232 0.000 1.077 10 S CA 4.606 62.736 58.200 -0.116 0.000 1.159 10 S CB -1.245 61.887 63.200 -0.114 0.000 1.045 10 S HN 0.326 8.613 8.310 -0.038 0.000 0.438 11 P HA -0.150 3.685 4.420 -0.975 0.000 0.199 11 P C -0.222 176.917 177.300 -0.267 0.000 1.146 11 P CA 1.175 63.833 63.100 -0.737 0.000 0.905 11 P CB 0.102 31.148 31.700 -1.090 0.000 0.737 12 D N -1.240 119.058 120.400 -0.171 0.000 2.755 12 D HA -0.227 4.391 4.640 -0.038 0.000 0.228 12 D C -0.191 176.103 176.300 -0.010 0.000 1.172 12 D CA 1.326 55.297 54.000 -0.048 0.000 0.630 12 D CB -0.466 40.335 40.800 0.003 0.000 1.040 12 D HN 0.256 8.499 8.370 -0.211 0.000 0.418 13 c N -5.144 113.458 118.600 0.003 0.000 5.489 13 c HA 0.144 4.972 4.570 0.055 -0.225 0.410 13 c C -0.141 174.045 174.090 0.161 0.000 1.157 13 c CA 0.185 56.554 56.329 0.067 0.000 2.336 13 c CB 0.001 42.549 42.510 0.063 0.000 2.665 13 c HN 0.046 8.208 8.230 -0.034 0.047 0.452 14 Y N 2.970 123.275 120.300 0.008 0.000 2.029 14 Y HA -0.349 4.347 4.550 0.005 -0.143 0.269 14 Y C 1.702 177.603 175.900 0.003 0.000 1.201 14 Y CA 2.285 60.388 58.100 0.005 0.000 1.115 14 Y CB -1.364 37.098 38.460 0.003 0.000 0.945 14 Y HN 0.128 8.498 8.280 0.149 0.000 0.497 15 S N -1.129 114.678 115.700 0.177 0.000 2.359 15 S HA -0.444 4.069 4.470 0.071 0.000 0.223 15 S C 2.259 176.895 174.600 0.060 0.000 1.039 15 S CA 3.886 62.138 58.200 0.087 0.000 1.042 15 S CB -0.610 62.629 63.200 0.063 0.000 0.915 15 S HN 0.216 8.644 8.310 0.196 0.000 0.439 16 A N 1.922 124.780 122.820 0.063 0.000 1.883 16 A HA -0.252 4.088 4.320 0.033 0.000 0.217 16 A C 2.358 179.966 177.584 0.040 0.000 1.186 16 A CA 2.949 55.013 52.037 0.045 0.000 0.624 16 A CB -1.072 17.954 19.000 0.044 0.000 0.822 16 A HN -0.483 7.712 8.150 0.075 0.000 0.444 17 c N -1.667 116.967 118.600 0.056 0.000 2.413 17 c HA -0.407 4.182 4.570 0.033 0.000 0.277 17 c C 1.997 176.093 174.090 0.010 0.000 1.265 17 c CA 4.723 61.075 56.329 0.039 0.000 1.752 17 c CB -2.353 40.196 42.510 0.065 0.000 1.998 17 c HN 0.096 8.376 8.230 0.084 0.000 0.489 18 K N 0.553 120.956 120.400 0.006 0.000 2.002 18 K HA -0.399 3.936 4.320 -0.031 -0.034 0.209 18 K C 1.754 178.352 176.600 -0.004 0.000 1.048 18 K CA 3.562 59.841 56.287 -0.014 0.000 0.930 18 K CB 0.109 32.600 32.500 -0.014 0.000 0.714 18 K HN 0.275 8.442 8.250 0.026 0.100 0.438 19 K N -2.785 117.619 120.400 0.007 0.000 2.439 19 K HA -0.182 4.139 4.320 0.002 0.000 0.197 19 K C 1.671 178.274 176.600 0.006 0.000 1.041 19 K CA 2.027 58.317 56.287 0.006 0.000 0.970 19 K CB -0.763 31.743 32.500 0.010 0.000 0.773 19 K HN -0.251 8.008 8.250 0.014 0.000 0.479 20 L N -2.253 118.975 121.223 0.008 0.000 2.189 20 L HA -0.020 4.325 4.340 0.007 0.000 0.199 20 L C 1.510 178.382 176.870 0.003 0.000 1.074 20 L CA 2.189 57.034 54.840 0.008 0.000 0.783 20 L CB 1.196 43.263 42.059 0.013 0.000 0.955 20 L HN -0.246 7.805 8.230 0.010 0.186 0.460 21 V N -3.466 116.448 119.914 -0.001 0.000 3.307 21 V HA 0.144 4.262 4.120 -0.003 0.000 0.244 21 V C 0.034 176.121 176.094 -0.011 0.000 1.196 21 V CA 0.030 62.327 62.300 -0.005 0.000 1.132 21 V CB 2.904 34.723 31.823 -0.006 0.000 0.875 21 V HN 0.063 8.146 8.190 -0.000 0.107 0.468 22 G N -1.276 107.514 108.800 -0.016 0.000 2.738 22 G HA2 -0.179 3.841 3.960 -0.017 0.000 0.195 22 G HA3 -0.179 3.768 3.960 -0.021 0.000 0.195 22 G C -1.746 173.132 174.900 -0.037 0.000 1.001 22 G CA 0.107 45.194 45.100 -0.022 0.000 0.759 22 G HN -0.522 7.693 8.290 -0.014 0.067 0.494 23 K N 0.436 120.806 120.400 -0.051 0.000 2.385 23 K HA 0.336 4.603 4.320 -0.088 0.000 0.248 23 K C -1.291 175.225 176.600 -0.139 0.000 0.955 23 K CA -2.108 54.125 56.287 -0.091 0.000 0.816 23 K CB 2.949 35.391 32.500 -0.096 0.000 1.250 23 K HN -0.619 7.605 8.250 -0.042 0.000 0.434 24 A N 4.359 127.039 122.820 -0.232 0.000 3.030 24 A HA 0.061 4.399 4.320 -0.211 -0.144 0.273 24 A C -0.434 176.593 177.584 -0.927 0.000 1.841 24 A CA 0.075 51.846 52.037 -0.443 0.000 1.479 24 A CB -1.433 17.302 19.000 -0.442 0.000 1.048 24 A HN 0.464 8.491 8.150 -0.205 0.000 0.612 25 T N 1.719 116.040 114.554 -0.389 0.000 2.883 25 T HA 0.231 4.374 4.350 -0.345 0.000 0.284 25 T C -1.188 173.626 174.700 0.190 0.000 1.041 25 T CA -1.825 60.168 62.100 -0.179 0.000 1.007 25 T CB 1.313 70.124 68.868 -0.095 0.000 1.220 25 T HN -0.164 7.925 8.240 -0.174 0.046 0.552 26 G N -0.172 108.759 108.800 0.218 0.000 2.619 26 G HA2 -0.244 3.862 3.960 0.115 0.000 0.686 26 G HA3 -0.244 3.803 3.960 0.156 0.007 0.686 26 G C -2.300 172.717 174.900 0.195 0.000 1.256 26 G CA -0.327 44.881 45.100 0.180 0.000 0.826 26 G HN -0.171 8.219 8.290 0.165 0.000 0.619 27 K N -2.445 118.011 120.400 0.092 0.000 2.263 27 K HA 0.581 5.054 4.320 -0.001 -0.154 0.249 27 K C -1.362 175.243 176.600 0.008 0.000 1.076 27 K CA -2.626 53.682 56.287 0.034 0.000 0.884 27 K CB 3.523 36.044 32.500 0.035 0.000 1.394 27 K HN 0.415 8.615 8.250 0.075 0.094 0.476 28 c N 2.567 121.159 118.600 -0.012 0.000 2.256 28 c HA 0.422 4.987 4.570 -0.007 0.000 0.333 28 c C 0.007 174.095 174.090 -0.004 0.000 1.183 28 c CA -0.286 56.036 56.329 -0.011 0.000 1.692 28 c CB -1.729 40.769 42.510 -0.019 0.000 2.274 28 c HN 0.408 8.625 8.230 -0.021 0.000 0.509 29 T N 10.743 125.297 114.554 0.000 0.000 2.847 29 T HA 0.160 4.510 4.350 -0.001 0.000 0.291 29 T C -0.939 173.760 174.700 -0.002 0.000 0.998 29 T CA -0.825 61.276 62.100 0.001 0.000 0.967 29 T CB 1.558 70.430 68.868 0.007 0.000 0.954 29 T HN 0.828 9.070 8.240 0.002 0.000 0.441 30 N N 7.653 126.349 118.700 -0.006 0.000 2.727 30 N HA -0.378 4.355 4.740 -0.012 0.000 0.249 30 N C 0.135 175.638 175.510 -0.011 0.000 1.048 30 N CA 0.812 53.856 53.050 -0.009 0.000 0.714 30 N CB -0.542 37.942 38.487 -0.005 0.000 0.959 30 N HN 1.007 9.383 8.380 -0.006 0.000 0.544 31 G N -5.072 103.718 108.800 -0.015 0.000 2.233 31 G HA2 -0.419 3.527 3.960 -0.023 0.000 0.270 31 G HA3 -0.419 3.526 3.960 -0.025 0.000 0.270 31 G C -1.013 173.882 174.900 -0.008 0.000 1.011 31 G CA 0.702 45.791 45.100 -0.019 0.000 0.762 31 G HN 0.616 8.887 8.290 -0.016 0.010 0.511 32 R N -2.120 118.378 120.500 -0.003 0.000 2.867 32 R HA 0.309 4.653 4.340 0.006 0.000 0.268 32 R C -2.216 174.090 176.300 0.008 0.000 1.014 32 R CA -2.061 54.042 56.100 0.004 0.000 0.946 32 R CB 4.013 34.315 30.300 0.004 0.000 1.208 32 R HN -0.182 7.887 8.270 -0.004 0.198 0.477 33 c N 0.621 119.229 118.600 0.014 0.000 2.644 33 c HA 0.193 4.905 4.570 0.019 -0.131 0.417 33 c C -0.294 173.811 174.090 0.023 0.000 1.304 33 c CA -0.188 56.154 56.329 0.021 0.000 2.035 33 c CB 0.215 42.743 42.510 0.030 0.000 2.673 33 c HN 0.343 8.581 8.230 0.015 0.000 0.602 34 D N 7.430 127.848 120.400 0.030 0.000 2.404 34 D HA 0.318 4.973 4.640 0.025 0.000 0.267 34 D C -1.845 174.481 176.300 0.043 0.000 1.194 34 D CA -0.754 53.264 54.000 0.030 0.000 0.910 34 D CB 1.552 42.367 40.800 0.025 0.000 1.090 34 D HN 0.129 8.520 8.370 0.034 0.000 0.511 35 c N 0.000 118.625 118.600 0.042 0.000 0.000 35 c HA 0.000 4.608 4.570 0.064 0.000 0.000 35 c CA 0.000 56.358 56.329 0.049 0.000 0.000 35 c CB 0.000 42.542 42.510 0.053 0.000 0.000 35 c HN 0.000 8.217 8.230 0.035 0.034 0.000