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 1tpm_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 3.999 4.470 -0.785 0.000 0.327 1 S C 0.000 174.346 174.600 -0.423 0.000 1.055 1 S CA 0.000 57.885 58.200 -0.525 0.000 1.107 1 S CB 0.000 62.947 63.200 -0.421 0.000 0.593 2 Y N 1.025 121.321 120.300 -0.007 0.000 2.426 2 Y HA 0.010 4.558 4.550 -0.003 0.000 0.344 2 Y C -0.508 175.387 175.900 -0.009 0.000 1.256 2 Y CA -0.430 57.666 58.100 -0.006 0.000 1.451 2 Y CB 0.564 39.020 38.460 -0.007 0.000 1.342 2 Y HN -0.157 6.900 8.280 -2.040 0.000 0.600 3 Q N 2.213 122.097 119.800 0.139 0.000 2.490 3 Q HA 0.336 4.710 4.340 0.057 0.000 0.255 3 Q C -0.644 175.392 176.000 0.060 0.000 0.997 3 Q CA -0.344 55.501 55.803 0.070 0.000 0.709 3 Q CB 0.700 29.461 28.738 0.039 0.000 1.255 3 Q HN 0.331 8.696 8.270 0.158 0.000 0.486 4 V N -3.114 116.832 119.914 0.052 0.000 3.408 4 V HA 0.278 4.591 4.120 0.007 -0.189 0.263 4 V C -0.369 175.733 176.094 0.013 0.000 1.503 4 V CA -0.981 61.330 62.300 0.017 0.000 1.046 4 V CB 1.943 33.766 31.823 0.000 0.000 0.851 4 V HN 0.307 8.534 8.190 0.063 0.000 0.435 5 I N -5.079 115.501 120.570 0.017 0.000 3.437 5 I HA 0.129 4.450 4.170 0.001 -0.150 0.274 5 I C -1.068 175.055 176.117 0.010 0.000 1.215 5 I CA 0.090 61.390 61.300 0.000 0.000 1.215 5 I CB 0.535 38.522 38.000 -0.022 0.000 1.441 5 I HN -0.951 7.275 8.210 0.027 0.000 0.677 6 c N 1.104 119.695 118.600 -0.014 0.000 2.660 6 c HA 0.290 4.888 4.570 0.046 0.000 0.336 6 c C -0.918 173.152 174.090 -0.034 0.000 1.058 6 c CA -0.103 56.238 56.329 0.019 0.000 1.368 6 c CB 0.231 42.798 42.510 0.096 0.000 1.884 6 c HN 0.097 8.292 8.230 -0.058 0.000 0.454 7 R N 5.550 126.041 120.500 -0.015 0.000 2.288 7 R HA -0.070 4.208 4.340 -0.104 0.000 0.330 7 R C -1.623 174.700 176.300 0.037 0.000 1.069 7 R CA 0.535 56.614 56.100 -0.034 0.000 0.941 7 R CB 0.542 30.826 30.300 -0.028 0.000 0.998 7 R HN 0.274 8.546 8.270 0.003 0.000 0.452 8 D N 6.559 126.988 120.400 0.049 0.000 2.359 8 D HA 0.124 4.886 4.640 0.203 0.000 0.230 8 D C 0.069 176.431 176.300 0.103 0.000 1.118 8 D CA -0.717 53.385 54.000 0.170 0.000 0.844 8 D CB 1.990 42.996 40.800 0.343 0.000 1.059 8 D HN -0.001 8.345 8.370 -0.041 0.000 0.493 9 E N 3.853 124.106 120.200 0.088 0.000 2.427 9 E HA -0.226 4.145 4.350 0.034 0.000 0.196 9 E C 0.207 176.847 176.600 0.066 0.000 1.028 9 E CA 2.248 58.681 56.400 0.055 0.000 0.864 9 E CB -0.154 29.571 29.700 0.042 0.000 0.813 9 E HN 0.417 8.836 8.360 0.098 0.000 0.514 10 K N -2.611 117.850 120.400 0.101 0.000 2.362 10 K HA -0.125 4.235 4.320 0.067 0.000 0.200 10 K C 0.453 177.107 176.600 0.090 0.000 1.046 10 K CA 1.495 57.839 56.287 0.094 0.000 0.952 10 K CB -0.104 32.469 32.500 0.122 0.000 0.753 10 K HN -0.082 8.338 8.250 0.134 -0.090 0.466 11 T N -5.249 109.363 114.554 0.097 0.000 3.191 11 T HA 0.012 4.395 4.350 0.056 0.000 0.285 11 T C -0.526 174.192 174.700 0.029 0.000 0.887 11 T CA -0.087 62.056 62.100 0.072 0.000 0.881 11 T CB 2.147 71.084 68.868 0.115 0.000 1.217 11 T HN -0.736 7.521 8.240 0.109 0.048 0.591 12 Q N -2.034 117.779 119.800 0.022 0.000 2.504 12 Q HA -0.456 3.913 4.340 -0.021 -0.042 0.274 12 Q C -1.863 174.083 176.000 -0.091 0.000 1.103 12 Q CA 1.239 57.026 55.803 -0.026 0.000 0.962 12 Q CB -1.319 27.404 28.738 -0.025 0.000 1.322 12 Q HN 0.315 8.435 8.270 0.052 0.181 0.500 13 M N -1.200 118.327 119.600 -0.122 0.000 2.227 13 M HA 0.214 4.496 4.480 -0.329 0.000 0.335 13 M C -1.792 174.124 176.300 -0.640 0.000 1.053 13 M CA -1.212 53.871 55.300 -0.362 0.000 0.973 13 M CB 2.210 34.605 32.600 -0.342 0.000 1.623 13 M HN -0.706 7.549 8.290 -0.028 0.019 0.434 14 I N 5.316 125.481 120.570 -0.675 0.000 2.428 14 I HA 0.311 4.429 4.170 -0.452 -0.219 0.296 14 I C -0.230 175.307 176.117 -0.966 0.000 0.985 14 I CA -0.915 60.018 61.300 -0.613 0.000 1.260 14 I CB 1.034 38.841 38.000 -0.321 0.000 1.389 14 I HN 0.314 8.205 8.210 -0.533 0.000 0.484 15 Y N 5.572 125.609 120.300 -0.437 0.000 2.662 15 Y HA 0.278 4.659 4.550 -0.281 0.000 0.335 15 Y C -0.982 174.808 175.900 -0.184 0.000 1.066 15 Y CA -1.845 56.026 58.100 -0.382 0.000 1.116 15 Y CB 3.225 41.244 38.460 -0.734 0.000 1.308 15 Y HN 0.032 8.011 8.280 -0.315 0.111 0.502 16 Q N -1.195 118.658 119.800 0.088 0.000 2.179 16 Q HA 0.029 4.381 4.340 0.019 0.000 0.174 16 Q C -0.060 175.998 176.000 0.096 0.000 1.044 16 Q CA -1.240 54.601 55.803 0.063 0.000 1.105 16 Q CB 1.109 29.885 28.738 0.062 0.000 1.213 16 Q HN 0.143 8.504 8.270 0.151 0.000 0.574 17 Q N -1.280 118.538 119.800 0.030 0.000 2.293 17 Q HA -0.175 4.154 4.340 -0.018 0.000 0.251 17 Q C -0.045 175.980 176.000 0.042 0.000 0.930 17 Q CA 0.632 56.391 55.803 -0.074 0.000 0.893 17 Q CB 0.599 29.164 28.738 -0.288 0.000 1.215 17 Q HN 0.026 8.301 8.270 0.009 0.000 0.425 18 H N -3.865 115.382 119.070 0.294 0.000 2.884 18 H HA -0.487 4.492 4.556 0.503 -0.122 0.289 18 H C -1.289 174.234 175.328 0.324 0.000 1.142 18 H CA 0.982 57.234 56.048 0.339 0.000 1.158 18 H CB -2.287 27.594 29.762 0.198 0.000 1.325 18 H HN 0.221 8.524 8.280 0.170 0.079 0.366 19 Q N -0.130 119.940 119.800 0.450 0.000 2.303 19 Q HA 0.165 4.692 4.340 0.313 0.000 0.257 19 Q C -0.748 175.562 176.000 0.516 0.000 0.941 19 Q CA -0.674 55.366 55.803 0.395 0.000 0.931 19 Q CB 1.810 30.746 28.738 0.330 0.000 1.215 19 Q HN -0.773 7.702 8.270 0.431 0.053 0.437 20 S N 6.278 122.195 115.700 0.362 0.000 2.554 20 S HA 0.152 4.784 4.470 0.269 0.000 0.278 20 S C -0.641 174.044 174.600 0.142 0.000 1.242 20 S CA -0.901 57.442 58.200 0.238 0.000 1.051 20 S CB 0.924 64.212 63.200 0.147 0.000 0.986 20 S HN 0.297 8.773 8.310 0.276 0.000 0.502 21 W N 2.940 124.029 121.300 -0.353 0.000 2.934 21 W HA 0.262 4.742 4.660 -0.300 0.000 0.333 21 W C -2.137 174.130 176.519 -0.421 0.000 1.035 21 W CA -1.338 55.737 57.345 -0.450 0.000 1.256 21 W CB 1.520 30.403 29.460 -0.962 0.000 1.306 21 W HN 0.324 8.152 8.180 -0.587 0.000 0.430 22 L N 5.793 126.806 121.223 -0.350 0.000 2.426 22 L HA 0.375 4.577 4.340 -0.540 -0.186 0.271 22 L C 0.757 177.547 176.870 -0.133 0.000 1.169 22 L CA 0.104 54.728 54.840 -0.359 0.000 0.836 22 L CB -0.164 41.733 42.059 -0.270 0.000 1.112 22 L HN 0.180 8.269 8.230 -0.234 0.000 0.465 23 R N 2.987 123.405 120.500 -0.135 0.000 2.732 23 R HA 0.569 4.941 4.340 0.053 0.000 0.278 23 R C -2.223 174.067 176.300 -0.017 0.000 0.976 23 R CA -3.740 52.352 56.100 -0.014 0.000 0.963 23 R CB 1.535 31.831 30.300 -0.007 0.000 1.150 23 R HN 0.849 8.876 8.270 -0.211 0.116 0.478 24 P HA -0.064 4.358 4.420 0.004 0.000 0.272 24 P C -0.512 176.789 177.300 0.003 0.000 1.248 24 P CA -0.342 62.763 63.100 0.009 0.000 0.799 24 P CB 0.237 31.949 31.700 0.020 0.000 0.997 25 V N -3.404 116.513 119.914 0.005 0.000 3.441 25 V HA 0.000 4.177 4.120 0.001 -0.056 0.300 25 V C -0.394 175.705 176.094 0.008 0.000 1.062 25 V CA -0.706 61.596 62.300 0.005 0.000 1.064 25 V CB 1.024 32.852 31.823 0.007 0.000 1.197 25 V HN -0.083 8.111 8.190 0.007 0.000 0.451 26 L N 1.426 122.654 121.223 0.008 0.000 2.194 26 L HA 0.085 4.431 4.340 0.010 0.000 0.197 26 L C 1.077 177.952 176.870 0.009 0.000 1.106 26 L CA 1.516 56.361 54.840 0.009 0.000 0.785 26 L CB -0.056 42.009 42.059 0.009 0.000 0.960 26 L HN 0.268 8.503 8.230 0.008 0.000 0.465 27 R N -3.686 116.819 120.500 0.009 0.000 2.636 27 R HA 0.143 4.489 4.340 0.009 0.000 0.259 27 R C 0.360 176.665 176.300 0.008 0.000 0.970 27 R CA 0.087 56.193 56.100 0.008 0.000 1.107 27 R CB 1.240 31.544 30.300 0.008 0.000 1.687 27 R HN -0.012 8.263 8.270 0.009 0.000 0.527 28 S N 1.180 116.885 115.700 0.009 0.000 2.407 28 S HA 0.031 4.506 4.470 0.008 0.000 0.160 28 S C 0.028 174.633 174.600 0.009 0.000 1.066 28 S CA 1.062 59.267 58.200 0.009 0.000 1.501 28 S CB 0.615 63.821 63.200 0.010 0.000 0.675 28 S HN -0.211 8.104 8.310 0.009 0.000 0.421 29 N N -1.511 117.196 118.700 0.011 0.000 2.066 29 N HA -0.010 4.736 4.740 0.010 0.000 0.223 29 N C -1.800 173.718 175.510 0.014 0.000 1.403 29 N CA 0.234 53.291 53.050 0.011 0.000 0.766 29 N CB 0.938 39.432 38.487 0.011 0.000 1.207 29 N HN -0.056 8.331 8.380 0.012 0.000 0.545 30 R N -1.651 118.858 120.500 0.015 0.000 2.532 30 R HA 0.132 4.487 4.340 0.024 0.000 0.272 30 R C -1.665 174.644 176.300 0.015 0.000 1.032 30 R CA -0.940 55.172 56.100 0.020 0.000 1.089 30 R CB 1.624 31.938 30.300 0.023 0.000 1.098 30 R HN -0.542 7.736 8.270 0.013 0.000 0.526 31 V N -2.379 117.547 119.914 0.020 0.000 2.532 31 V HA 0.251 4.365 4.120 -0.009 0.000 0.295 31 V C -0.821 175.264 176.094 -0.014 0.000 1.041 31 V CA -1.719 60.582 62.300 0.001 0.000 0.926 31 V CB 1.199 33.026 31.823 0.007 0.000 0.992 31 V HN -0.163 8.048 8.190 0.035 0.000 0.457 32 E N 4.284 124.451 120.200 -0.056 0.000 2.105 32 E HA 0.130 4.439 4.350 -0.069 0.000 0.285 32 E C -1.358 175.121 176.600 -0.203 0.000 1.055 32 E CA -0.743 55.599 56.400 -0.098 0.000 0.843 32 E CB 1.174 30.820 29.700 -0.089 0.000 1.067 32 E HN -0.028 8.300 8.360 -0.054 0.000 0.398 33 Y N 7.362 127.429 120.300 -0.388 0.000 2.383 33 Y HA 0.132 4.430 4.550 -0.421 0.000 0.344 33 Y C -2.293 173.238 175.900 -0.615 0.000 0.986 33 Y CA 0.039 57.801 58.100 -0.563 0.000 1.175 33 Y CB 1.574 39.424 38.460 -1.016 0.000 1.152 33 Y HN 0.567 8.754 8.280 -0.155 0.000 0.511 34 c N 7.705 125.911 118.600 -0.657 0.000 2.381 34 c HA 0.735 5.175 4.570 -0.513 -0.178 0.328 34 c C -1.964 171.298 174.090 -1.381 0.000 1.190 34 c CA -1.110 54.654 56.329 -0.942 0.000 1.369 34 c CB 1.528 43.301 42.510 -1.227 0.000 2.029 34 c HN 0.779 8.448 8.230 -0.935 0.000 0.448 35 W N 4.067 124.947 121.300 -0.701 0.000 2.864 35 W HA 0.703 5.299 4.660 -0.381 -0.164 0.343 35 W C -2.393 174.172 176.519 0.077 0.000 1.109 35 W CA -3.317 53.859 57.345 -0.281 0.000 1.192 35 W CB 2.257 31.762 29.460 0.076 0.000 1.426 35 W HN 0.974 8.889 8.180 -0.273 0.101 0.529 36 c N 5.310 124.133 118.600 0.372 0.000 2.464 36 c HA 0.228 4.805 4.570 0.011 0.000 0.370 36 c C 0.207 174.431 174.090 0.225 0.000 1.267 36 c CA 1.000 57.443 56.329 0.189 0.000 1.781 36 c CB -1.264 41.441 42.510 0.326 0.000 2.431 36 c HN 0.178 8.857 8.230 0.749 0.000 0.556 37 N N 6.222 124.897 118.700 -0.041 0.000 2.424 37 N HA -0.109 5.129 4.740 0.831 0.000 0.178 37 N C -0.470 175.214 175.510 0.291 0.000 1.060 37 N CA 2.132 55.387 53.050 0.343 0.000 0.901 37 N CB 0.791 39.365 38.487 0.145 0.000 0.979 37 N HN 0.673 8.887 8.380 -0.276 0.000 0.451 38 S N -8.545 107.231 115.700 0.126 0.000 1.972 38 S HA 0.062 4.565 4.470 0.055 0.000 0.236 38 S C -0.676 173.946 174.600 0.037 0.000 0.881 38 S CA 0.498 58.745 58.200 0.079 0.000 1.563 38 S CB 1.290 64.545 63.200 0.092 0.000 1.099 38 S HN -0.513 7.803 8.310 0.068 0.034 0.505 39 G N 1.013 109.835 108.800 0.036 0.000 3.290 39 G HA2 -0.101 4.072 3.960 0.044 0.000 0.220 39 G HA3 -0.101 3.877 3.960 0.030 0.000 0.220 39 G C -0.235 174.682 174.900 0.028 0.000 0.940 39 G CA 0.528 45.649 45.100 0.034 0.000 0.884 39 G HN 0.409 8.716 8.290 0.029 0.000 0.649 40 R N -0.698 119.805 120.500 0.005 0.000 2.432 40 R HA 0.231 4.575 4.340 0.007 0.000 0.260 40 R C -0.205 176.078 176.300 -0.029 0.000 0.935 40 R CA -1.411 54.681 56.100 -0.012 0.000 1.080 40 R CB 0.047 30.326 30.300 -0.035 0.000 1.155 40 R HN -0.430 7.836 8.270 -0.007 0.000 0.531 41 A N 0.132 122.954 122.820 0.004 0.000 1.786 41 A HA -0.362 4.141 4.320 0.156 -0.090 0.237 41 A C -1.064 176.366 177.584 -0.256 0.000 1.309 41 A CA 0.925 52.984 52.037 0.037 0.000 0.713 41 A CB -1.840 17.297 19.000 0.228 0.000 1.194 41 A HN -0.325 7.777 8.150 0.035 0.070 0.252 42 Q N 0.443 119.858 119.800 -0.641 0.000 2.354 42 Q HA 0.068 4.094 4.340 -0.523 0.000 0.244 42 Q C -0.634 174.919 176.000 -0.746 0.000 0.969 42 Q CA -0.262 54.999 55.803 -0.904 0.000 0.885 42 Q CB 2.383 29.986 28.738 -1.892 0.000 1.241 42 Q HN 0.365 8.096 8.270 -0.768 0.078 0.461 43 c N -0.760 117.611 118.600 -0.382 0.000 3.311 43 c HA 0.806 5.438 4.570 -0.091 -0.116 0.325 43 c C -1.368 172.767 174.090 0.074 0.000 1.352 43 c CA -1.508 54.734 56.329 -0.146 0.000 1.308 43 c CB 4.270 46.661 42.510 -0.199 0.000 1.619 43 c HN 0.382 8.432 8.230 -0.300 0.000 0.469 44 H N -1.817 117.305 119.070 0.086 0.000 2.967 44 H HA 0.278 4.854 4.556 0.033 0.000 0.318 44 H C -2.707 172.661 175.328 0.068 0.000 1.375 44 H CA -1.013 55.072 56.048 0.062 0.000 1.132 44 H CB 1.542 31.337 29.762 0.055 0.000 1.848 44 H HN 1.140 9.125 8.280 -0.307 0.111 0.524 45 S N 0.428 116.244 115.700 0.193 0.000 2.605 45 S HA 0.540 5.208 4.470 0.081 -0.150 0.308 45 S C -0.782 173.916 174.600 0.164 0.000 1.113 45 S CA -0.762 57.513 58.200 0.125 0.000 1.049 45 S CB 0.980 64.216 63.200 0.060 0.000 1.001 45 S HN 0.102 8.540 8.310 0.213 0.000 0.480 46 V N 8.105 128.125 119.914 0.176 0.000 2.350 46 V HA 0.373 4.547 4.120 0.089 0.000 0.285 46 V C -1.784 174.358 176.094 0.080 0.000 1.014 46 V CA -3.538 58.836 62.300 0.123 0.000 0.831 46 V CB 2.141 34.052 31.823 0.147 0.000 1.000 46 V HN -0.010 8.286 8.190 0.177 0.000 0.433 47 P HA 0.028 4.470 4.420 0.036 0.000 0.274 47 P C -0.599 176.722 177.300 0.035 0.000 1.264 47 P CA -0.559 62.563 63.100 0.036 0.000 0.795 47 P CB 0.693 32.408 31.700 0.025 0.000 1.064 48 V N -1.036 118.894 119.914 0.027 0.000 2.788 48 V HA -0.143 3.995 4.120 0.030 0.000 0.251 48 V C 0.120 176.225 176.094 0.018 0.000 1.068 48 V CA 0.896 63.211 62.300 0.024 0.000 1.090 48 V CB 0.345 32.179 31.823 0.019 0.000 0.710 48 V HN 0.197 8.401 8.190 0.023 0.000 0.467 49 K N 1.546 121.954 120.400 0.015 0.000 2.378 49 K HA -0.029 4.296 4.320 0.009 0.000 0.288 49 K C -0.551 176.053 176.600 0.008 0.000 1.057 49 K CA 0.824 57.116 56.287 0.010 0.000 0.971 49 K CB 0.079 32.584 32.500 0.008 0.000 0.975 49 K HN -0.128 8.132 8.250 0.016 0.000 0.475 50 S N 0.000 115.703 115.700 0.005 0.000 0.000 50 S HA 0.000 4.469 4.470 -0.001 0.000 0.000 50 S CA 0.000 58.200 58.200 0.001 0.000 0.000 50 S CB 0.000 63.201 63.200 0.002 0.000 0.000 50 S HN 0.000 8.313 8.310 0.006 0.000 0.000