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 1ti5_1_A DATA FIRST_RESID 1 DATA SEQUENCE RTcMIKKEGW GKcLIDTTcA HScKNRGYIG GNcKGMTRTc YcLVNc 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 4.348 4.340 0.013 0.000 0.208 1 R C 0.000 176.307 176.300 0.012 0.000 0.893 1 R CA 0.000 56.106 56.100 0.010 0.000 0.921 1 R CB 0.000 30.303 30.300 0.005 0.000 0.687 2 T N -1.100 113.465 114.554 0.018 0.000 2.830 2 T HA 0.965 5.625 4.350 0.013 -0.303 0.322 2 T C -1.489 173.230 174.700 0.032 0.000 1.501 2 T CA -0.719 61.395 62.100 0.025 0.000 1.036 2 T CB 2.918 71.811 68.868 0.041 0.000 1.379 2 T HN -0.009 8.242 8.240 0.019 0.000 0.493 3 c N 2.006 120.628 118.600 0.037 0.000 2.547 3 c HA 0.303 4.902 4.570 0.048 0.000 0.313 3 c C -1.468 172.674 174.090 0.086 0.000 1.191 3 c CA -0.112 56.245 56.329 0.047 0.000 1.474 3 c CB 3.032 45.554 42.510 0.020 0.000 2.081 3 c HN 0.757 8.969 8.230 0.032 0.038 0.476 4 M N 3.737 123.394 119.600 0.094 0.000 2.508 4 M HA 0.840 5.743 4.480 0.140 -0.339 0.327 4 M C -0.721 175.571 176.300 -0.013 0.000 1.160 4 M CA -0.764 54.603 55.300 0.112 0.000 0.980 4 M CB 2.471 35.195 32.600 0.206 0.000 1.693 4 M HN 0.296 8.637 8.290 0.086 0.000 0.452 5 I N 0.243 120.713 120.570 -0.168 0.000 3.264 5 I HA 0.555 4.501 4.170 -0.372 0.000 0.309 5 I C -2.279 173.262 176.117 -0.959 0.000 1.099 5 I CA -2.641 58.409 61.300 -0.416 0.000 0.989 5 I CB 4.541 42.414 38.000 -0.211 0.000 1.250 5 I HN 0.182 8.311 8.210 -0.110 0.015 0.478 6 K N 0.643 120.488 120.400 -0.925 0.000 2.292 6 K HA 0.158 3.663 4.320 -1.492 -0.080 0.270 6 K C -0.125 176.111 176.600 -0.606 0.000 1.062 6 K CA -0.229 55.471 56.287 -0.978 0.000 0.916 6 K CB 0.083 32.206 32.500 -0.629 0.000 1.166 6 K HN 0.150 8.029 8.250 -0.617 0.000 0.458 7 K N 7.046 127.067 120.400 -0.632 0.000 3.001 7 K HA 0.128 3.874 4.320 -0.957 0.000 0.257 7 K C 0.031 176.314 176.600 -0.528 0.000 1.290 7 K CA -2.287 53.446 56.287 -0.922 0.000 1.252 7 K CB -2.002 29.547 32.500 -1.585 0.000 1.656 7 K HN 1.390 9.191 8.250 -0.519 0.138 0.351 8 E N 1.146 121.173 120.200 -0.288 0.000 2.268 8 E HA -0.249 4.079 4.350 -0.037 0.000 0.195 8 E C 1.397 177.979 176.600 -0.029 0.000 0.995 8 E CA 2.754 59.097 56.400 -0.096 0.000 0.836 8 E CB -0.686 28.976 29.700 -0.065 0.000 0.763 8 E HN -0.464 7.629 8.360 -0.308 0.082 0.491 9 G N -1.661 107.101 108.800 -0.065 0.000 2.625 9 G HA2 -0.212 3.803 3.960 0.093 0.000 0.214 9 G HA3 -0.212 3.827 3.960 0.132 0.000 0.214 9 G C 0.194 175.332 174.900 0.396 0.000 1.132 9 G CA 0.817 45.992 45.100 0.124 0.000 0.782 9 G HN 0.481 8.603 8.290 -0.215 0.039 0.538 10 W N -0.780 120.503 121.300 -0.028 0.000 2.872 10 W HA 0.181 4.824 4.660 -0.028 0.000 0.266 10 W C -0.176 176.336 176.519 -0.012 0.000 1.276 10 W CA -0.663 56.667 57.345 -0.026 0.000 1.471 10 W CB 0.357 29.795 29.460 -0.037 0.000 1.071 10 W HN -0.319 7.754 8.180 0.150 0.196 0.619 11 G N -1.438 107.493 108.800 0.219 0.000 2.697 11 G HA2 -0.265 3.752 3.960 0.095 0.000 0.684 11 G HA3 -0.265 3.765 3.960 0.116 0.000 0.684 11 G C -1.932 173.034 174.900 0.110 0.000 1.274 11 G CA -0.723 44.454 45.100 0.127 0.000 0.806 11 G HN -0.818 7.480 8.290 0.193 0.108 0.644 12 K N -1.109 119.336 120.400 0.074 0.000 2.505 12 K HA -0.225 4.346 4.320 0.059 -0.215 0.272 12 K C -1.014 175.628 176.600 0.070 0.000 0.963 12 K CA 0.643 56.967 56.287 0.061 0.000 0.932 12 K CB 0.309 32.834 32.500 0.042 0.000 0.924 12 K HN -0.239 8.048 8.250 0.063 0.000 0.520 13 c N 0.583 119.218 118.600 0.058 0.000 2.454 13 c HA 0.199 4.814 4.570 0.076 0.000 0.336 13 c C -0.035 174.078 174.090 0.038 0.000 1.189 13 c CA -0.803 55.562 56.329 0.060 0.000 1.877 13 c CB 0.654 43.199 42.510 0.060 0.000 2.348 13 c HN 0.347 8.605 8.230 0.046 0.000 0.508 14 L N 0.665 121.911 121.223 0.038 0.000 2.500 14 L HA 0.502 4.853 4.340 0.019 0.000 0.219 14 L C -0.141 176.740 176.870 0.018 0.000 1.057 14 L CA 0.487 55.341 54.840 0.025 0.000 0.854 14 L CB 0.929 43.004 42.059 0.026 0.000 1.078 14 L HN 0.209 8.468 8.230 0.048 0.000 0.480 15 I N -1.999 118.585 120.570 0.023 0.000 4.317 15 I HA 0.150 4.325 4.170 0.008 0.000 0.222 15 I C -0.555 175.570 176.117 0.014 0.000 1.154 15 I CA -2.347 58.961 61.300 0.014 0.000 1.457 15 I CB 1.457 39.466 38.000 0.015 0.000 1.384 15 I HN -0.805 7.425 8.210 0.034 0.000 0.453 16 D N -2.898 117.509 120.400 0.012 0.000 2.469 16 D HA 0.179 4.823 4.640 0.007 0.000 0.240 16 D C 0.023 176.339 176.300 0.026 0.000 1.087 16 D CA 1.741 55.747 54.000 0.011 0.000 0.876 16 D CB 2.295 43.096 40.800 0.000 0.000 1.160 16 D HN 0.240 8.615 8.370 0.009 0.000 0.497 17 T N 0.525 115.093 114.554 0.023 0.000 3.039 17 T HA 0.115 4.489 4.350 0.041 0.000 0.250 17 T C 1.350 176.085 174.700 0.059 0.000 1.052 17 T CA 2.864 64.981 62.100 0.028 0.000 1.125 17 T CB -0.167 68.693 68.868 -0.014 0.000 0.908 17 T HN -0.329 7.919 8.240 0.014 0.000 0.473 18 T N 6.685 121.274 114.554 0.057 0.000 2.649 18 T HA -0.456 3.961 4.350 0.111 0.000 0.268 18 T C 1.183 175.982 174.700 0.165 0.000 1.036 18 T CA 6.184 68.346 62.100 0.104 0.000 1.157 18 T CB -0.472 68.444 68.868 0.080 0.000 0.861 18 T HN -0.113 8.148 8.240 0.036 0.000 0.445 19 c N 0.055 118.744 118.600 0.148 0.000 2.453 19 c HA -0.257 4.464 4.570 0.252 0.000 0.277 19 c C 1.313 175.537 174.090 0.223 0.000 1.262 19 c CA 2.053 58.499 56.329 0.195 0.000 1.718 19 c CB -2.168 40.424 42.510 0.136 0.000 2.031 19 c HN -0.410 7.883 8.230 0.108 0.002 0.480 20 A N 1.042 123.963 122.820 0.167 0.000 1.948 20 A HA -0.497 3.919 4.320 0.158 -0.001 0.220 20 A C 1.326 179.055 177.584 0.242 0.000 1.177 20 A CA 3.000 55.139 52.037 0.170 0.000 0.636 20 A CB -1.150 17.919 19.000 0.115 0.000 0.815 20 A HN -0.066 8.097 8.150 0.129 0.064 0.449 21 H N -0.720 118.410 119.070 0.100 0.000 2.251 21 H HA -0.470 4.124 4.556 0.063 0.000 0.294 21 H C 2.210 177.586 175.328 0.080 0.000 1.078 21 H CA 3.208 59.299 56.048 0.072 0.000 1.246 21 H CB 0.389 30.177 29.762 0.043 0.000 1.358 21 H HN 0.329 8.758 8.280 0.274 0.015 0.488 22 S N -1.092 114.701 115.700 0.156 0.000 2.387 22 S HA -0.419 3.858 4.470 -0.323 0.000 0.230 22 S C 2.322 177.077 174.600 0.258 0.000 1.035 22 S CA 3.871 62.035 58.200 -0.059 0.000 1.014 22 S CB -0.466 62.681 63.200 -0.088 0.000 0.836 22 S HN -0.496 7.955 8.310 0.236 0.000 0.466 23 c N 1.890 120.783 118.600 0.487 0.000 2.418 23 c HA -0.380 4.241 4.570 0.084 0.000 0.280 23 c C 1.888 176.150 174.090 0.287 0.000 1.223 23 c CA 3.405 59.875 56.329 0.234 0.000 1.736 23 c CB -1.851 40.722 42.510 0.106 0.000 2.056 23 c HN -0.062 8.355 8.230 0.447 0.080 0.459 24 K N 0.386 120.947 120.400 0.269 0.000 2.000 24 K HA -0.376 4.402 4.320 0.283 -0.288 0.218 24 K C 3.154 179.877 176.600 0.204 0.000 1.053 24 K CA 3.241 59.677 56.287 0.248 0.000 0.946 24 K CB -0.092 32.530 32.500 0.202 0.000 0.723 24 K HN 0.129 8.527 8.250 0.246 0.000 0.446 25 N N -1.302 117.468 118.700 0.117 0.000 2.247 25 N HA -0.244 4.515 4.740 0.031 0.000 0.189 25 N C 1.588 177.142 175.510 0.073 0.000 1.009 25 N CA 2.521 55.589 53.050 0.030 0.000 0.872 25 N CB -0.466 37.953 38.487 -0.113 0.000 0.980 25 N HN -0.311 8.134 8.380 0.109 0.000 0.436 26 R N -1.659 118.943 120.500 0.169 0.000 2.193 26 R HA 0.026 4.458 4.340 0.154 0.000 0.213 26 R C 0.288 176.831 176.300 0.404 0.000 1.055 26 R CA -0.163 56.101 56.100 0.274 0.000 0.995 26 R CB 0.807 31.351 30.300 0.407 0.000 0.893 26 R HN -0.356 7.875 8.270 0.198 0.157 0.459 27 G N -2.428 106.634 108.800 0.437 0.000 2.245 27 G HA2 -0.248 3.798 3.960 0.146 0.000 0.116 27 G HA3 -0.248 3.803 3.960 0.151 0.000 0.116 27 G C -1.824 173.165 174.900 0.148 0.000 1.054 27 G CA -0.408 44.836 45.100 0.240 0.000 0.728 27 G HN 0.125 8.468 8.290 0.412 0.194 0.483 28 Y N -3.431 116.921 120.300 0.087 0.000 2.630 28 Y HA 0.539 5.121 4.550 0.054 0.000 0.337 28 Y C 0.229 176.171 175.900 0.069 0.000 1.051 28 Y CA -2.529 55.615 58.100 0.073 0.000 1.121 28 Y CB 2.821 41.335 38.460 0.090 0.000 1.299 28 Y HN -0.654 7.816 8.280 0.524 0.125 0.498 29 I N 0.558 121.243 120.570 0.191 0.000 2.617 29 I HA -0.185 4.046 4.170 0.103 0.000 0.256 29 I C 0.178 176.384 176.117 0.149 0.000 1.167 29 I CA 2.060 63.437 61.300 0.128 0.000 1.469 29 I CB -0.014 38.038 38.000 0.087 0.000 1.098 29 I HN 0.876 9.073 8.210 0.180 0.121 0.436 30 G N -4.840 104.074 108.800 0.191 0.000 2.364 30 G HA2 0.083 4.143 3.960 0.167 0.000 0.286 30 G HA3 0.083 4.117 3.960 0.124 0.000 0.286 30 G C -2.729 172.267 174.900 0.160 0.000 1.241 30 G CA -0.021 45.175 45.100 0.160 0.000 0.887 30 G HN -0.604 7.810 8.290 0.246 0.024 0.484 31 G N -2.213 106.663 108.800 0.127 0.000 2.606 31 G HA2 0.335 4.431 3.960 0.119 0.000 0.300 31 G HA3 0.335 4.456 3.960 0.101 -0.101 0.300 31 G C -2.299 172.663 174.900 0.104 0.000 1.360 31 G CA -0.198 44.970 45.100 0.114 0.000 0.783 31 G HN -0.026 8.332 8.290 0.113 0.000 0.484 32 N N -2.066 116.705 118.700 0.117 0.000 2.774 32 N HA 0.240 5.129 4.740 0.032 -0.130 0.264 32 N C -1.695 173.826 175.510 0.020 0.000 1.415 32 N CA -1.077 51.999 53.050 0.043 0.000 0.815 32 N CB 3.272 41.751 38.487 -0.014 0.000 1.514 32 N HN 0.129 8.546 8.380 0.171 0.066 0.523 33 c N 0.997 119.572 118.600 -0.043 0.000 2.386 33 c HA 0.742 5.560 4.570 -0.008 -0.253 0.318 33 c C -0.394 173.626 174.090 -0.117 0.000 1.128 33 c CA -1.060 55.243 56.329 -0.043 0.000 1.438 33 c CB 0.334 42.842 42.510 -0.004 0.000 1.987 33 c HN 0.660 8.857 8.230 -0.055 0.000 0.426 34 K N 4.946 125.228 120.400 -0.197 0.000 2.349 34 K HA 0.068 4.257 4.320 -0.218 0.000 0.288 34 K C 1.036 177.574 176.600 -0.103 0.000 1.058 34 K CA 0.035 56.192 56.287 -0.216 0.000 0.953 34 K CB 0.915 33.207 32.500 -0.346 0.000 0.997 34 K HN -0.161 7.967 8.250 -0.204 0.000 0.477 35 G N 5.277 114.030 108.800 -0.079 0.000 2.403 35 G HA2 -0.274 3.667 3.960 -0.033 0.000 0.216 35 G HA3 -0.274 3.663 3.960 -0.039 0.000 0.216 35 G C 1.182 176.059 174.900 -0.038 0.000 1.154 35 G CA 2.032 47.106 45.100 -0.045 0.000 0.784 35 G HN 0.637 8.873 8.290 -0.090 0.000 0.538 36 M N 0.237 119.808 119.600 -0.048 0.000 2.144 36 M HA -0.190 4.275 4.480 -0.025 0.000 0.260 36 M C 0.077 176.365 176.300 -0.021 0.000 1.067 36 M CA 2.665 57.945 55.300 -0.033 0.000 1.095 36 M CB -0.021 32.555 32.600 -0.041 0.000 1.365 36 M HN -0.079 8.172 8.290 -0.065 0.000 0.406 37 T N -9.166 105.374 114.554 -0.023 0.000 3.111 37 T HA 0.134 4.487 4.350 0.004 0.000 0.284 37 T C -0.776 173.928 174.700 0.008 0.000 0.983 37 T CA -1.022 61.079 62.100 0.001 0.000 0.900 37 T CB 1.944 70.824 68.868 0.020 0.000 1.132 37 T HN -0.827 7.369 8.240 -0.044 0.017 0.531 38 R N -1.093 119.404 120.500 -0.006 0.000 3.158 38 R HA -0.469 3.911 4.340 -0.004 -0.043 0.244 38 R C -1.797 174.520 176.300 0.028 0.000 0.900 38 R CA 1.088 57.192 56.100 0.005 0.000 0.618 38 R CB -3.672 26.635 30.300 0.011 0.000 1.061 38 R HN 0.270 8.329 8.270 -0.021 0.199 0.471 39 T N -2.926 111.651 114.554 0.037 0.000 2.930 39 T HA 0.250 4.643 4.350 0.072 0.000 0.290 39 T C -1.941 172.836 174.700 0.130 0.000 1.052 39 T CA -1.414 60.742 62.100 0.093 0.000 1.017 39 T CB 3.553 72.519 68.868 0.163 0.000 1.137 39 T HN -0.557 7.684 8.240 0.003 0.000 0.511 40 c N 4.310 122.986 118.600 0.126 0.000 2.295 40 c HA 0.778 5.609 4.570 0.130 -0.183 0.331 40 c C -0.933 173.247 174.090 0.151 0.000 1.280 40 c CA -1.848 54.553 56.329 0.120 0.000 1.746 40 c CB -0.059 42.499 42.510 0.080 0.000 2.328 40 c HN 0.557 8.828 8.230 0.068 0.000 0.521 41 Y N 6.225 126.447 120.300 -0.131 0.000 2.568 41 Y HA 1.110 5.707 4.550 -0.216 -0.177 0.327 41 Y C 0.440 176.239 175.900 -0.168 0.000 1.163 41 Y CA -2.677 55.327 58.100 -0.159 0.000 1.219 41 Y CB 3.728 42.140 38.460 -0.079 0.000 1.308 41 Y HN 1.168 9.517 8.280 0.270 0.093 0.503 42 c N -0.224 118.327 118.600 -0.083 0.000 2.505 42 c HA 0.423 5.091 4.570 0.022 -0.085 0.342 42 c C -0.571 173.640 174.090 0.202 0.000 1.121 42 c CA -0.749 55.547 56.329 -0.056 0.000 1.306 42 c CB 1.416 43.579 42.510 -0.578 0.000 1.897 42 c HN 0.302 8.547 8.230 -0.141 -0.099 0.446 43 L N 3.266 124.627 121.223 0.229 0.000 2.350 43 L HA 0.886 5.555 4.340 0.179 -0.222 0.275 43 L C -1.116 175.897 176.870 0.237 0.000 1.099 43 L CA -0.943 54.022 54.840 0.208 0.000 0.808 43 L CB 0.702 42.842 42.059 0.136 0.000 1.149 43 L HN 0.970 9.235 8.230 0.187 0.077 0.442 44 V N -2.639 117.341 119.914 0.110 0.000 3.126 44 V HA 0.430 4.583 4.120 -0.062 -0.070 0.314 44 V C -1.930 174.142 176.094 -0.038 0.000 1.138 44 V CA -3.998 58.270 62.300 -0.053 0.000 1.034 44 V CB 3.609 35.279 31.823 -0.253 0.000 1.075 44 V HN 0.771 8.978 8.190 0.094 0.039 0.442 45 N N 2.825 121.486 118.700 -0.064 0.000 2.549 45 N HA -0.106 4.822 4.740 -0.015 -0.196 0.267 45 N C -0.926 174.559 175.510 -0.043 0.000 1.182 45 N CA 0.757 53.785 53.050 -0.036 0.000 1.019 45 N CB -0.605 37.860 38.487 -0.037 0.000 1.380 45 N HN 0.225 8.543 8.380 -0.103 0.000 0.505 46 c N 0.000 118.584 118.600 -0.026 0.000 2.653 46 c HA 0.000 4.549 4.570 -0.034 0.000 0.325 46 c CA 0.000 56.314 56.329 -0.024 0.000 1.963 46 c CB 0.000 42.498 42.510 -0.019 0.000 2.134 46 c HN 0.000 8.209 8.230 -0.013 0.013 0.568