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 1tpn_1_A DATA FIRST_RESID 1 DATA SEQUENCE SYQVIcRDEK TQMIYQQHQS WLRPVLRSNR VEYcWcNSGR AQcHSVPVKS 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 S HA 0.000 4.302 4.470 -0.279 0.000 0.327 1 S C 0.000 174.366 174.600 -0.390 0.000 1.055 1 S CA 0.000 57.898 58.200 -0.504 0.000 1.107 1 S CB 0.000 62.868 63.200 -0.554 0.000 0.593 2 Y N 1.701 122.001 120.300 -0.001 0.000 2.281 2 Y HA 0.160 4.712 4.550 0.003 0.000 0.337 2 Y C -0.496 175.407 175.900 0.005 0.000 1.304 2 Y CA -1.028 57.074 58.100 0.003 0.000 1.465 2 Y CB 0.244 38.707 38.460 0.005 0.000 1.350 2 Y HN -0.641 6.293 8.280 -2.244 0.000 0.575 3 Q N 2.488 122.410 119.800 0.204 0.000 2.456 3 Q HA 0.061 4.466 4.340 0.107 0.000 0.234 3 Q C -1.022 175.051 176.000 0.123 0.000 1.061 3 Q CA 0.440 56.319 55.803 0.126 0.000 0.896 3 Q CB -0.063 28.723 28.738 0.080 0.000 1.233 3 Q HN 0.300 8.688 8.270 0.196 0.000 0.506 4 V N -2.057 117.935 119.914 0.131 0.000 3.699 4 V HA 0.258 4.430 4.120 0.087 0.000 0.323 4 V C -1.541 174.615 176.094 0.103 0.000 1.574 4 V CA -1.157 61.204 62.300 0.101 0.000 1.240 4 V CB 1.056 32.922 31.823 0.071 0.000 1.014 4 V HN 0.140 8.416 8.190 0.144 0.000 0.469 5 I N -4.076 116.549 120.570 0.092 0.000 2.947 5 I HA 0.849 5.231 4.170 0.072 -0.169 0.314 5 I C -1.133 175.022 176.117 0.064 0.000 1.028 5 I CA -2.115 59.222 61.300 0.063 0.000 1.077 5 I CB 3.045 41.060 38.000 0.024 0.000 1.274 5 I HN -0.801 7.463 8.210 0.091 0.000 0.485 6 c N 0.501 119.122 118.600 0.036 0.000 2.383 6 c HA 0.377 5.000 4.570 0.089 0.000 0.330 6 c C -0.800 173.267 174.090 -0.038 0.000 1.168 6 c CA -1.214 55.156 56.329 0.068 0.000 1.374 6 c CB 0.565 43.203 42.510 0.212 0.000 2.014 6 c HN 0.390 8.598 8.230 -0.011 0.015 0.439 7 R N 4.214 124.705 120.500 -0.013 0.000 2.202 7 R HA 0.007 4.251 4.340 -0.160 0.000 0.334 7 R C -1.370 174.937 176.300 0.012 0.000 1.036 7 R CA 0.137 56.200 56.100 -0.061 0.000 0.878 7 R CB 0.640 30.915 30.300 -0.041 0.000 1.067 7 R HN 0.404 8.688 8.270 0.022 0.000 0.457 8 D N 7.610 128.003 120.400 -0.013 0.000 2.373 8 D HA 0.167 4.911 4.640 0.174 0.000 0.227 8 D C -0.183 176.151 176.300 0.056 0.000 1.091 8 D CA -1.016 53.056 54.000 0.121 0.000 0.840 8 D CB 1.943 42.908 40.800 0.275 0.000 1.060 8 D HN -0.298 7.983 8.370 -0.150 0.000 0.502 9 E N 4.375 124.611 120.200 0.060 0.000 2.502 9 E HA -0.112 4.242 4.350 0.008 0.000 0.194 9 E C 0.746 177.373 176.600 0.046 0.000 1.062 9 E CA 1.352 57.771 56.400 0.032 0.000 0.867 9 E CB -0.313 29.402 29.700 0.026 0.000 0.888 9 E HN 0.352 8.757 8.360 0.076 0.000 0.510 10 K N -1.099 119.349 120.400 0.080 0.000 2.418 10 K HA -0.026 4.328 4.320 0.056 0.000 0.195 10 K C 0.633 177.278 176.600 0.076 0.000 1.035 10 K CA 1.242 57.576 56.287 0.079 0.000 1.003 10 K CB 0.434 32.996 32.500 0.104 0.000 0.793 10 K HN 0.297 8.855 8.250 0.113 -0.240 0.494 11 T N -4.143 110.457 114.554 0.077 0.000 3.028 11 T HA 0.021 4.401 4.350 0.049 0.000 0.262 11 T C -0.123 174.579 174.700 0.003 0.000 0.916 11 T CA -0.133 62.001 62.100 0.057 0.000 0.873 11 T CB 1.550 70.484 68.868 0.111 0.000 1.232 11 T HN -0.701 7.638 8.240 0.079 -0.051 0.529 12 Q N -0.870 118.919 119.800 -0.018 0.000 2.470 12 Q HA -0.385 3.958 4.340 -0.063 -0.042 0.281 12 Q C -1.737 174.176 176.000 -0.144 0.000 1.260 12 Q CA 1.385 57.148 55.803 -0.066 0.000 0.815 12 Q CB -2.063 26.648 28.738 -0.046 0.000 1.204 12 Q HN 0.198 8.381 8.270 0.008 0.093 0.444 13 M N -1.391 118.067 119.600 -0.237 0.000 2.386 13 M HA 0.267 4.518 4.480 -0.382 0.000 0.293 13 M C -2.323 173.453 176.300 -0.874 0.000 1.120 13 M CA -0.372 54.631 55.300 -0.496 0.000 0.909 13 M CB 3.126 35.420 32.600 -0.510 0.000 1.661 13 M HN -0.650 7.533 8.290 -0.178 0.000 0.452 14 I N 4.050 124.140 120.570 -0.800 0.000 2.612 14 I HA 0.524 4.532 4.170 -0.607 -0.202 0.295 14 I C -0.113 175.336 176.117 -1.113 0.000 1.011 14 I CA -2.616 58.241 61.300 -0.739 0.000 1.326 14 I CB 0.345 38.126 38.000 -0.366 0.000 1.427 14 I HN 0.201 8.059 8.210 -0.587 0.000 0.537 15 Y N 3.876 123.954 120.300 -0.371 0.000 2.562 15 Y HA 0.251 4.662 4.550 -0.232 0.000 0.345 15 Y C -1.175 174.667 175.900 -0.096 0.000 1.045 15 Y CA -1.273 56.635 58.100 -0.320 0.000 1.028 15 Y CB 3.907 41.934 38.460 -0.722 0.000 1.297 15 Y HN -0.020 8.027 8.280 -0.344 0.027 0.463 16 Q N -1.691 118.214 119.800 0.175 0.000 2.272 16 Q HA 0.187 4.712 4.340 0.112 -0.118 0.192 16 Q C 0.611 176.746 176.000 0.226 0.000 1.059 16 Q CA -0.843 55.054 55.803 0.156 0.000 1.084 16 Q CB 1.010 29.827 28.738 0.132 0.000 1.139 16 Q HN 0.285 8.681 8.270 0.210 0.000 0.593 17 Q N -0.643 119.271 119.800 0.190 0.000 2.394 17 Q HA -0.298 4.195 4.340 0.256 0.000 0.248 17 Q C 0.050 176.262 176.000 0.353 0.000 0.992 17 Q CA 1.054 56.997 55.803 0.233 0.000 0.888 17 Q CB 0.456 29.272 28.738 0.129 0.000 1.257 17 Q HN 0.049 8.403 8.270 0.139 0.000 0.462 18 H N -2.244 116.995 119.070 0.281 0.000 2.932 18 H HA -0.474 4.524 4.556 0.511 -0.135 0.290 18 H C -1.391 174.127 175.328 0.318 0.000 1.108 18 H CA 0.974 57.221 56.048 0.333 0.000 1.172 18 H CB -1.082 28.793 29.762 0.189 0.000 1.325 18 H HN 0.147 8.733 8.280 0.511 0.000 0.354 19 Q N -1.379 118.684 119.800 0.438 0.000 2.235 19 Q HA 0.131 4.635 4.340 0.273 0.000 0.250 19 Q C -0.954 175.294 176.000 0.412 0.000 0.909 19 Q CA -0.381 55.641 55.803 0.365 0.000 0.910 19 Q CB 1.759 30.713 28.738 0.359 0.000 1.223 19 Q HN -0.870 7.613 8.270 0.463 0.065 0.432 20 S N 3.249 119.102 115.700 0.255 0.000 2.509 20 S HA 0.274 4.911 4.470 0.073 -0.123 0.297 20 S C -0.803 173.815 174.600 0.031 0.000 1.118 20 S CA -1.019 57.234 58.200 0.088 0.000 1.074 20 S CB 1.496 64.696 63.200 -0.001 0.000 1.038 20 S HN 0.174 8.604 8.310 0.199 0.000 0.498 21 W N 3.377 124.386 121.300 -0.485 0.000 3.326 21 W HA 0.394 4.826 4.660 -0.379 0.000 0.333 21 W C -2.696 173.531 176.519 -0.488 0.000 1.108 21 W CA -1.100 55.917 57.345 -0.546 0.000 1.245 21 W CB 0.972 29.774 29.460 -1.097 0.000 1.331 21 W HN 0.782 8.486 8.180 -0.615 0.106 0.464 22 L N 4.681 125.769 121.223 -0.224 0.000 2.475 22 L HA 0.524 4.775 4.340 -0.413 -0.160 0.253 22 L C 0.235 177.082 176.870 -0.038 0.000 1.198 22 L CA -0.531 54.169 54.840 -0.234 0.000 0.814 22 L CB 0.853 42.830 42.059 -0.138 0.000 1.134 22 L HN 0.294 8.449 8.230 -0.124 0.000 0.478 23 R N -1.985 118.485 120.500 -0.050 0.000 2.774 23 R HA 0.416 4.806 4.340 0.084 0.000 0.272 23 R C -2.721 173.587 176.300 0.014 0.000 1.000 23 R CA -2.340 53.778 56.100 0.029 0.000 0.906 23 R CB 2.669 32.986 30.300 0.028 0.000 1.227 23 R HN 0.408 8.619 8.270 -0.097 0.000 0.468 24 P HA -0.112 4.322 4.420 0.023 0.000 0.272 24 P C -1.233 176.076 177.300 0.015 0.000 1.239 24 P CA -0.131 62.983 63.100 0.024 0.000 0.807 24 P CB 0.257 31.974 31.700 0.028 0.000 0.951 25 V N -2.660 117.263 119.914 0.015 0.000 3.403 25 V HA -0.125 4.002 4.120 0.010 0.000 0.305 25 V C -0.691 175.410 176.094 0.012 0.000 1.060 25 V CA -1.002 61.306 62.300 0.013 0.000 1.053 25 V CB 0.521 32.352 31.823 0.014 0.000 1.198 25 V HN -0.117 8.083 8.190 0.017 0.000 0.447 26 L N -0.701 120.529 121.223 0.012 0.000 2.056 26 L HA 0.048 4.395 4.340 0.011 0.000 0.202 26 L C 1.122 177.999 176.870 0.011 0.000 1.086 26 L CA 2.056 56.903 54.840 0.011 0.000 0.758 26 L CB -0.212 41.853 42.059 0.010 0.000 0.912 26 L HN 0.105 8.343 8.230 0.012 0.000 0.446 27 R N -4.126 116.381 120.500 0.011 0.000 2.599 27 R HA 0.141 4.487 4.340 0.010 0.000 0.248 27 R C 0.424 176.730 176.300 0.010 0.000 0.970 27 R CA 0.299 56.406 56.100 0.010 0.000 1.188 27 R CB 0.784 31.089 30.300 0.009 0.000 1.736 27 R HN -0.181 8.096 8.270 0.011 0.000 0.504 28 S N 0.762 116.468 115.700 0.011 0.000 2.970 28 S HA 0.174 4.650 4.470 0.010 0.000 0.165 28 S C 0.028 174.635 174.600 0.012 0.000 0.813 28 S CA 0.242 58.448 58.200 0.011 0.000 1.195 28 S CB 0.919 64.125 63.200 0.011 0.000 0.633 28 S HN -0.405 7.912 8.310 0.011 0.000 0.543 29 N N -0.632 118.076 118.700 0.013 0.000 2.217 29 N HA 0.136 4.885 4.740 0.014 0.000 0.239 29 N C -1.346 174.174 175.510 0.017 0.000 1.330 29 N CA -0.122 52.937 53.050 0.014 0.000 0.838 29 N CB 0.867 39.362 38.487 0.013 0.000 1.287 29 N HN 0.132 8.520 8.380 0.013 0.000 0.498 30 R N -1.297 119.213 120.500 0.018 0.000 2.783 30 R HA -0.023 4.333 4.340 0.026 0.000 0.276 30 R C -1.013 175.301 176.300 0.023 0.000 1.223 30 R CA 0.116 56.230 56.100 0.023 0.000 1.173 30 R CB 0.855 31.169 30.300 0.023 0.000 1.157 30 R HN -0.550 7.730 8.270 0.016 0.000 0.600 31 V N -5.280 114.651 119.914 0.028 0.000 2.808 31 V HA 0.191 4.319 4.120 0.014 0.000 0.308 31 V C -1.795 174.303 176.094 0.008 0.000 1.099 31 V CA -1.717 60.596 62.300 0.022 0.000 0.920 31 V CB 3.316 35.162 31.823 0.037 0.000 1.014 31 V HN -0.173 8.039 8.190 0.036 0.000 0.425 32 E N 3.424 123.610 120.200 -0.024 0.000 2.152 32 E HA 0.148 4.463 4.350 -0.058 0.000 0.285 32 E C -1.759 174.752 176.600 -0.149 0.000 1.043 32 E CA -0.698 55.659 56.400 -0.071 0.000 0.839 32 E CB 1.493 31.152 29.700 -0.068 0.000 1.069 32 E HN -0.075 8.274 8.360 -0.019 0.000 0.399 33 Y N 7.074 127.156 120.300 -0.364 0.000 2.328 33 Y HA 0.208 4.550 4.550 -0.346 0.000 0.337 33 Y C -2.659 172.894 175.900 -0.578 0.000 1.008 33 Y CA -0.628 57.173 58.100 -0.498 0.000 1.129 33 Y CB 2.178 40.198 38.460 -0.733 0.000 1.185 33 Y HN -0.160 8.016 8.280 -0.173 0.000 0.476 34 c N 7.926 126.137 118.600 -0.648 0.000 2.880 34 c HA 0.873 5.443 4.570 -0.257 -0.155 0.320 34 c C -2.548 170.971 174.090 -0.952 0.000 1.176 34 c CA -1.759 54.156 56.329 -0.691 0.000 1.390 34 c CB 3.267 45.206 42.510 -0.953 0.000 1.846 34 c HN 0.127 7.760 8.230 -0.995 0.000 0.478 35 W N 2.675 123.542 121.300 -0.721 0.000 3.107 35 W HA 0.815 5.186 4.660 -0.704 -0.133 0.331 35 W C -2.230 174.170 176.519 -0.197 0.000 1.204 35 W CA -3.066 53.984 57.345 -0.492 0.000 1.184 35 W CB 1.734 31.121 29.460 -0.121 0.000 1.421 35 W HN 0.995 8.730 8.180 -0.568 0.104 0.544 36 c N 5.078 123.708 118.600 0.050 0.000 2.619 36 c HA 0.004 4.541 4.570 -0.055 0.000 0.389 36 c C -0.016 174.135 174.090 0.101 0.000 1.314 36 c CA 1.614 57.995 56.329 0.085 0.000 1.678 36 c CB -0.859 41.881 42.510 0.383 0.000 2.398 36 c HN 0.493 8.999 8.230 0.459 0.000 0.582 37 N N 5.711 124.316 118.700 -0.160 0.000 2.422 37 N HA -0.072 5.126 4.740 0.763 0.000 0.181 37 N C -0.533 175.128 175.510 0.251 0.000 1.080 37 N CA 1.991 55.189 53.050 0.247 0.000 0.893 37 N CB 0.402 38.914 38.487 0.043 0.000 0.973 37 N HN 0.541 8.706 8.380 -0.357 0.000 0.456 38 S N -4.938 110.848 115.700 0.142 0.000 1.972 38 S HA 0.027 4.568 4.470 0.119 0.000 0.236 38 S C -0.894 173.760 174.600 0.091 0.000 0.881 38 S CA 0.709 58.975 58.200 0.111 0.000 1.563 38 S CB 0.721 63.968 63.200 0.078 0.000 1.099 38 S HN -0.398 7.922 8.310 0.089 0.045 0.505 39 G N -0.102 108.748 108.800 0.083 0.000 2.789 39 G HA2 -0.059 3.972 3.960 0.117 0.000 0.218 39 G HA3 -0.059 3.947 3.960 0.075 0.000 0.218 39 G C 0.099 175.040 174.900 0.068 0.000 0.980 39 G CA 0.083 45.236 45.100 0.087 0.000 0.848 39 G HN 0.213 8.540 8.290 0.063 0.000 0.591 40 R N -1.523 118.999 120.500 0.036 0.000 2.508 40 R HA 0.185 4.546 4.340 0.035 0.000 0.300 40 R C -0.567 175.726 176.300 -0.012 0.000 0.970 40 R CA -1.423 54.685 56.100 0.013 0.000 1.102 40 R CB 0.249 30.539 30.300 -0.016 0.000 1.246 40 R HN -0.326 7.954 8.270 0.016 0.000 0.539 41 A N -0.005 122.817 122.820 0.002 0.000 1.616 41 A HA -0.311 3.974 4.320 -0.059 0.000 0.208 41 A C -1.870 175.494 177.584 -0.367 0.000 1.293 41 A CA 0.555 52.548 52.037 -0.074 0.000 0.657 41 A CB -0.557 18.537 19.000 0.156 0.000 1.154 41 A HN 0.022 8.141 8.150 0.050 0.061 0.202 42 Q N 1.989 121.331 119.800 -0.762 0.000 2.314 42 Q HA 0.187 4.197 4.340 -0.550 0.000 0.257 42 Q C -1.105 174.399 176.000 -0.827 0.000 0.975 42 Q CA -0.948 54.285 55.803 -0.950 0.000 0.933 42 Q CB 1.122 28.785 28.738 -1.792 0.000 1.195 42 Q HN 0.433 8.028 8.270 -0.938 0.112 0.426 43 c N 5.873 124.234 118.600 -0.400 0.000 2.454 43 c HA 0.859 5.423 4.570 -0.264 -0.152 0.336 43 c C -0.565 173.526 174.090 0.001 0.000 1.189 43 c CA -1.945 54.249 56.329 -0.224 0.000 1.877 43 c CB 3.308 45.697 42.510 -0.202 0.000 2.348 43 c HN 0.676 8.722 8.230 -0.306 0.000 0.508 44 H N 0.712 119.813 119.070 0.051 0.000 3.029 44 H HA 0.271 4.843 4.556 0.028 0.000 0.358 44 H C -2.326 173.038 175.328 0.059 0.000 1.129 44 H CA -1.325 54.760 56.048 0.063 0.000 1.230 44 H CB 1.711 31.536 29.762 0.104 0.000 1.827 44 H HN 1.210 9.373 8.280 -0.195 0.000 0.530 45 S N 5.265 121.077 115.700 0.187 0.000 2.410 45 S HA 0.270 4.775 4.470 0.058 0.000 0.304 45 S C -0.612 174.103 174.600 0.192 0.000 1.095 45 S CA -0.716 57.560 58.200 0.127 0.000 1.089 45 S CB 0.747 63.984 63.200 0.062 0.000 0.968 45 S HN 0.171 8.583 8.310 0.170 0.000 0.480 46 V N 7.175 127.211 119.914 0.204 0.000 2.376 46 V HA 0.298 4.474 4.120 0.094 0.000 0.287 46 V C -2.047 174.097 176.094 0.083 0.000 1.015 46 V CA -3.003 59.381 62.300 0.141 0.000 0.834 46 V CB 2.128 34.056 31.823 0.176 0.000 1.001 46 V HN 0.027 8.315 8.190 0.162 0.000 0.428 47 P HA 0.068 4.512 4.420 0.039 0.000 0.272 47 P C -1.725 175.596 177.300 0.034 0.000 1.254 47 P CA -0.375 62.748 63.100 0.037 0.000 0.795 47 P CB 0.730 32.444 31.700 0.024 0.000 1.022 48 V N -1.827 118.105 119.914 0.029 0.000 3.432 48 V HA -0.007 4.127 4.120 0.023 0.000 0.290 48 V C -0.527 175.578 176.094 0.018 0.000 1.591 48 V CA -0.058 62.258 62.300 0.026 0.000 1.069 48 V CB 0.735 32.579 31.823 0.034 0.000 0.892 48 V HN -0.138 8.068 8.190 0.027 0.000 0.436 49 K N 2.295 122.704 120.400 0.016 0.000 3.730 49 K HA -0.244 4.083 4.320 0.012 0.000 0.276 49 K C -0.195 176.412 176.600 0.012 0.000 0.904 49 K CA 0.417 56.711 56.287 0.012 0.000 0.741 49 K CB -2.014 30.491 32.500 0.009 0.000 1.542 49 K HN 0.059 8.319 8.250 0.018 0.000 0.446 50 S N 0.000 115.708 115.700 0.014 0.000 0.000 50 S HA 0.000 4.478 4.470 0.013 0.000 0.000 50 S CA 0.000 58.208 58.200 0.014 0.000 0.000 50 S CB 0.000 63.209 63.200 0.016 0.000 0.000 50 S HN 0.000 8.319 8.310 0.016 0.000 0.000