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 1qdp_1_A DATA FIRST_RESID 1 DATA SEQUENCE cAKKRNWcGK NEDcccPMKc IYAWYNQQGS cQTTITGLFK Kc 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 c HA 0.000 4.570 4.570 0.000 0.000 0.325 1 c C 0.000 174.093 174.090 0.004 0.000 1.270 1 c CA 0.000 56.331 56.329 0.002 0.000 1.963 1 c CB 0.000 42.510 42.510 -0.000 0.000 2.134 2 A N 6.237 129.062 122.820 0.007 0.000 2.387 2 A HA 0.458 4.781 4.320 0.004 0.000 0.298 2 A C -2.706 174.881 177.584 0.005 0.000 1.165 2 A CA -1.355 50.687 52.037 0.009 0.000 0.814 2 A CB 2.459 21.473 19.000 0.023 0.000 1.357 2 A HN 0.173 8.309 8.150 0.006 0.017 0.443 3 K N -1.353 119.049 120.400 0.003 0.000 2.328 3 K HA 0.160 4.480 4.320 -0.001 0.000 0.246 3 K C -0.539 176.065 176.600 0.006 0.000 0.955 3 K CA -1.384 54.903 56.287 0.001 0.000 0.817 3 K CB 3.048 35.545 32.500 -0.004 0.000 1.208 3 K HN 0.166 8.417 8.250 0.002 0.000 0.432 4 K N 2.872 123.274 120.400 0.004 0.000 2.466 4 K HA -0.259 4.238 4.320 0.019 -0.166 0.278 4 K C 0.357 176.963 176.600 0.010 0.000 1.048 4 K CA 1.949 58.242 56.287 0.010 0.000 1.088 4 K CB -0.492 32.011 32.500 0.004 0.000 0.884 4 K HN 0.641 8.891 8.250 -0.000 0.000 0.478 5 R N 2.370 122.881 120.500 0.019 0.000 1.523 5 R HA -0.199 4.149 4.340 0.012 0.000 0.204 5 R C -1.104 175.186 176.300 -0.017 0.000 0.639 5 R CA 0.589 56.691 56.100 0.003 0.000 2.050 5 R CB -0.104 30.188 30.300 -0.013 0.000 1.228 5 R HN 0.608 8.901 8.270 0.038 0.000 0.487 6 N N 1.097 119.785 118.700 -0.020 0.000 2.421 6 N HA 0.271 4.908 4.740 -0.173 0.000 0.285 6 N C -0.245 175.294 175.510 0.047 0.000 1.027 6 N CA -0.403 52.604 53.050 -0.071 0.000 0.918 6 N CB 1.088 39.534 38.487 -0.069 0.000 1.152 6 N HN -0.373 8.003 8.380 -0.006 0.000 0.485 7 W N 2.669 123.953 121.300 -0.027 0.000 2.116 7 W HA 0.269 4.982 4.660 -0.052 -0.085 0.374 7 W C -0.825 175.677 176.519 -0.029 0.000 1.445 7 W CA -1.830 55.492 57.345 -0.038 0.000 1.582 7 W CB -0.498 28.938 29.460 -0.041 0.000 1.263 7 W HN 0.114 8.160 8.180 -0.223 0.000 0.683 8 c N -4.885 113.927 118.600 0.353 0.000 3.097 8 c HA 0.352 5.051 4.570 0.215 0.000 0.335 8 c C 1.487 175.651 174.090 0.124 0.000 1.283 8 c CA -1.442 55.005 56.329 0.197 0.000 1.778 8 c CB 1.920 44.477 42.510 0.078 0.000 2.365 8 c HN 0.090 8.465 8.230 0.242 0.000 0.627 9 G N 3.389 112.127 108.800 -0.102 0.000 3.206 9 G HA2 -0.414 3.290 3.960 -0.594 0.000 0.217 9 G HA3 -0.414 3.500 3.960 -0.077 0.000 0.217 9 G C -2.248 172.626 174.900 -0.043 0.000 1.350 9 G CA 1.058 46.017 45.100 -0.235 0.000 0.836 9 G HN 0.388 8.564 8.290 -0.191 0.000 0.548 10 K N 1.565 121.979 120.400 0.023 0.000 2.480 10 K HA 0.835 5.279 4.320 0.205 0.000 0.258 10 K C 0.258 176.888 176.600 0.050 0.000 0.990 10 K CA -2.232 54.108 56.287 0.088 0.000 0.857 10 K CB 3.489 36.021 32.500 0.053 0.000 1.384 10 K HN -0.259 7.895 8.250 0.024 0.111 0.446 11 N N 0.867 119.602 118.700 0.058 0.000 2.926 11 N HA -0.125 4.621 4.740 0.010 0.000 0.284 11 N C -0.643 174.877 175.510 0.018 0.000 1.303 11 N CA 0.853 53.918 53.050 0.025 0.000 1.062 11 N CB -1.896 36.605 38.487 0.023 0.000 1.389 11 N HN 0.696 9.131 8.380 0.092 0.000 0.538 12 E N -0.384 119.829 120.200 0.023 0.000 2.175 12 E HA 0.037 4.394 4.350 0.013 0.000 0.195 12 E C -0.042 176.569 176.600 0.018 0.000 0.934 12 E CA 1.243 57.654 56.400 0.018 0.000 0.870 12 E CB 1.018 30.731 29.700 0.022 0.000 0.838 12 E HN 0.025 8.295 8.360 0.030 0.108 0.474 13 D N 0.239 120.654 120.400 0.025 0.000 2.551 13 D HA 0.220 4.869 4.640 0.016 0.000 0.294 13 D C -1.694 174.618 176.300 0.021 0.000 1.201 13 D CA -0.625 53.389 54.000 0.023 0.000 0.941 13 D CB -0.679 40.139 40.800 0.030 0.000 0.995 13 D HN -0.112 8.278 8.370 0.034 0.000 0.502 14 c N -1.267 117.340 118.600 0.011 0.000 2.719 14 c HA 0.142 4.790 4.570 0.011 -0.071 0.327 14 c C -0.964 173.125 174.090 -0.003 0.000 1.238 14 c CA -1.011 55.321 56.329 0.005 0.000 1.727 14 c CB 3.745 46.253 42.510 -0.004 0.000 2.256 14 c HN -0.187 8.047 8.230 0.006 0.000 0.489 15 c N 5.191 123.788 118.600 -0.005 0.000 2.125 15 c HA 0.206 4.771 4.570 -0.008 0.000 0.355 15 c C -0.285 173.795 174.090 -0.016 0.000 1.047 15 c CA -0.988 55.336 56.329 -0.008 0.000 1.501 15 c CB -2.380 40.127 42.510 -0.006 0.000 1.783 15 c HN 0.272 8.508 8.230 -0.004 -0.008 0.455 16 c N 7.434 126.022 118.600 -0.021 0.000 2.731 16 c HA -0.026 4.628 4.570 -0.042 -0.110 0.396 16 c C -0.933 173.136 174.090 -0.034 0.000 1.259 16 c CA -2.255 54.054 56.329 -0.034 0.000 1.783 16 c CB -1.541 40.948 42.510 -0.035 0.000 2.654 16 c HN -0.024 8.196 8.230 -0.017 0.000 0.647 17 P HA 0.186 4.559 4.420 -0.079 0.000 0.270 17 P C -2.104 175.147 177.300 -0.082 0.000 1.551 17 P CA -0.367 62.686 63.100 -0.079 0.000 1.049 17 P CB 0.642 32.281 31.700 -0.102 0.000 1.397 18 M N 2.349 121.907 119.600 -0.070 0.000 2.550 18 M HA 0.268 4.836 4.480 -0.069 -0.130 0.292 18 M C -1.222 175.041 176.300 -0.062 0.000 1.221 18 M CA -0.698 54.565 55.300 -0.061 0.000 0.873 18 M CB 4.917 37.494 32.600 -0.039 0.000 1.727 18 M HN -0.319 7.933 8.290 -0.063 0.000 0.459 19 K N 0.949 121.311 120.400 -0.064 0.000 2.395 19 K HA 0.455 4.752 4.320 -0.039 0.000 0.247 19 K C -2.628 173.928 176.600 -0.072 0.000 0.973 19 K CA -2.795 53.462 56.287 -0.051 0.000 0.828 19 K CB 4.219 36.692 32.500 -0.046 0.000 1.272 19 K HN 0.882 9.093 8.250 -0.066 0.000 0.439 20 c N 1.430 119.987 118.600 -0.072 0.000 2.539 20 c HA 0.385 4.959 4.570 -0.187 -0.116 0.392 20 c C 0.179 173.976 174.090 -0.487 0.000 1.269 20 c CA -0.002 56.197 56.329 -0.217 0.000 2.250 20 c CB -0.447 41.974 42.510 -0.147 0.000 2.584 20 c HN 0.445 8.666 8.230 -0.014 0.000 0.589 21 I N 5.248 125.375 120.570 -0.737 0.000 2.863 21 I HA 0.338 4.081 4.170 -0.711 0.000 0.311 21 I C -1.139 174.105 176.117 -1.455 0.000 1.026 21 I CA -2.783 58.000 61.300 -0.862 0.000 1.077 21 I CB 2.751 40.559 38.000 -0.319 0.000 1.262 21 I HN 0.913 8.734 8.210 -0.546 0.061 0.461 22 Y N -0.355 119.865 120.300 -0.133 0.000 2.634 22 Y HA 0.201 4.566 4.550 -0.309 0.000 0.340 22 Y C -0.679 175.111 175.900 -0.184 0.000 1.058 22 Y CA -0.983 56.982 58.100 -0.225 0.000 1.081 22 Y CB 2.193 40.518 38.460 -0.225 0.000 1.295 22 Y HN 0.110 8.266 8.280 -0.206 0.000 0.487 23 A N 1.998 124.709 122.820 -0.181 0.000 2.290 23 A HA 0.319 4.656 4.320 0.029 0.000 0.204 23 A C -0.939 176.602 177.584 -0.072 0.000 2.001 23 A CA 0.362 52.343 52.037 -0.093 0.000 1.643 23 A CB 0.850 19.835 19.000 -0.025 0.000 1.293 23 A HN 0.304 8.226 8.150 -0.380 0.000 0.474 24 W N -2.531 118.571 121.300 -0.329 0.000 4.545 24 W HA 0.040 4.617 4.660 -0.139 0.000 0.198 24 W C 0.638 177.026 176.519 -0.218 0.000 1.012 24 W CA 1.237 58.477 57.345 -0.174 0.000 1.903 24 W CB 0.174 29.632 29.460 -0.003 0.000 0.746 24 W HN 0.273 8.075 8.180 -0.629 0.000 0.948 25 Y N -0.919 118.344 120.300 -1.729 0.000 2.181 25 Y HA -0.188 3.120 4.550 -2.069 0.000 0.284 25 Y C -0.010 175.521 175.900 -0.614 0.000 1.179 25 Y CA 2.516 59.644 58.100 -1.620 0.000 1.179 25 Y CB -1.455 36.148 38.460 -1.428 0.000 0.973 25 Y HN -0.335 6.381 8.280 -2.606 0.000 0.519 26 N N -1.345 116.870 118.700 -0.808 0.000 6.841 26 N HA -0.461 4.023 4.740 -0.427 0.000 0.420 26 N C 0.016 175.427 175.510 -0.166 0.000 0.944 26 N CA 1.259 54.066 53.050 -0.404 0.000 1.444 26 N CB -0.503 37.819 38.487 -0.275 0.000 0.807 26 N HN -0.255 7.159 8.380 -1.562 0.028 0.332 27 Q N -6.139 113.576 119.800 -0.143 0.000 7.161 27 Q HA -0.330 3.961 4.340 -0.082 0.000 0.338 27 Q C -1.528 174.409 176.000 -0.104 0.000 1.505 27 Q CA 1.717 57.471 55.803 -0.082 0.000 0.504 27 Q CB -0.854 27.870 28.738 -0.024 0.000 0.201 27 Q HN 0.516 8.673 8.270 -0.188 0.000 0.838 28 Q N -0.671 119.025 119.800 -0.174 0.000 2.572 28 Q HA 0.253 4.372 4.340 -0.369 0.000 0.284 28 Q C -1.285 174.425 176.000 -0.484 0.000 1.091 28 Q CA -1.600 53.911 55.803 -0.486 0.000 0.840 28 Q CB 3.007 31.193 28.738 -0.921 0.000 1.433 28 Q HN -0.756 7.333 8.270 -0.113 0.113 0.471 29 G N -3.002 105.250 108.800 -0.913 0.000 2.947 29 G HA2 0.343 3.921 3.960 -0.735 0.000 0.293 29 G HA3 0.343 3.811 3.960 -0.938 -0.071 0.293 29 G C -2.371 172.148 174.900 -0.634 0.000 1.243 29 G CA -0.766 43.840 45.100 -0.822 0.000 0.802 29 G HN -0.027 7.386 8.290 -1.461 0.000 0.560 30 S N -0.648 114.792 115.700 -0.434 0.000 2.548 30 S HA 0.171 4.773 4.470 0.219 0.000 0.276 30 S C -1.358 173.200 174.600 -0.070 0.000 1.129 30 S CA -1.253 56.920 58.200 -0.046 0.000 0.931 30 S CB 2.493 65.697 63.200 0.007 0.000 1.068 30 S HN 0.088 7.992 8.310 -0.720 -0.026 0.480 31 c N 6.750 125.367 118.600 0.028 0.000 2.624 31 c HA 0.090 4.771 4.570 -0.042 -0.136 0.397 31 c C -1.377 172.699 174.090 -0.023 0.000 1.331 31 c CA 0.827 57.150 56.329 -0.010 0.000 1.716 31 c CB -1.876 40.646 42.510 0.021 0.000 2.452 31 c HN 0.912 9.208 8.230 0.109 0.000 0.586 32 Q N 8.009 127.779 119.800 -0.051 0.000 2.397 32 Q HA 0.380 4.706 4.340 -0.024 0.000 0.275 32 Q C -1.250 174.724 176.000 -0.043 0.000 1.090 32 Q CA -1.177 54.602 55.803 -0.040 0.000 0.809 32 Q CB 5.113 33.821 28.738 -0.051 0.000 1.362 32 Q HN 0.775 9.003 8.270 -0.070 0.000 0.431 33 T N 6.518 121.053 114.554 -0.032 0.000 4.508 33 T HA 0.224 4.675 4.350 -0.054 -0.132 0.232 33 T C -0.299 174.377 174.700 -0.040 0.000 1.027 33 T CA 0.181 62.257 62.100 -0.039 0.000 0.999 33 T CB -1.488 67.365 68.868 -0.026 0.000 1.402 33 T HN 0.325 8.553 8.240 -0.021 0.000 1.003 34 T N 0.466 114.991 114.554 -0.048 0.000 2.754 34 T HA 0.202 4.535 4.350 -0.029 0.000 0.296 34 T C -0.346 174.330 174.700 -0.040 0.000 1.205 34 T CA -2.487 59.595 62.100 -0.029 0.000 1.009 34 T CB 2.277 71.144 68.868 -0.001 0.000 1.368 34 T HN -0.056 8.081 8.240 -0.056 0.069 0.509 35 I N -1.426 119.152 120.570 0.014 0.000 4.538 35 I HA -0.366 3.870 4.170 0.110 0.000 0.053 35 I C -0.839 175.300 176.117 0.036 0.000 0.613 35 I CA 2.622 63.958 61.300 0.059 0.000 0.944 35 I CB -0.521 37.500 38.000 0.036 0.000 0.852 35 I HN 0.559 8.794 8.210 0.042 0.000 0.162 36 T N -3.366 111.058 114.554 -0.215 0.000 3.130 36 T HA 0.190 3.504 4.350 -1.726 0.000 0.288 36 T C 0.449 174.773 174.700 -0.626 0.000 0.936 36 T CA 0.238 61.885 62.100 -0.754 0.000 0.897 36 T CB 1.516 70.123 68.868 -0.436 0.000 1.178 36 T HN -0.133 7.905 8.240 -0.149 0.113 0.543 37 G N 2.334 110.947 108.800 -0.312 0.000 3.455 37 G HA2 0.088 3.875 3.960 -0.212 0.000 0.250 37 G HA3 0.088 3.957 3.960 -0.130 0.013 0.250 37 G C -1.152 173.647 174.900 -0.167 0.000 1.071 37 G CA 0.505 45.482 45.100 -0.204 0.000 1.812 37 G HN -0.570 7.479 8.290 -0.210 0.115 0.643 38 L N -1.222 119.846 121.223 -0.258 0.000 1.665 38 L HA 0.273 4.586 4.340 -0.044 0.000 0.152 38 L C -1.938 174.903 176.870 -0.048 0.000 1.320 38 L CA 1.323 56.114 54.840 -0.083 0.000 1.147 38 L CB 1.294 43.380 42.059 0.046 0.000 2.398 38 L HN -0.370 7.452 8.230 -0.490 0.114 0.483 39 F N -5.294 114.659 119.950 0.005 0.000 2.660 39 F HA 0.297 4.826 4.527 0.004 0.000 0.297 39 F C -0.258 175.545 175.800 0.005 0.000 1.132 39 F CA -1.617 56.385 58.000 0.005 0.000 1.372 39 F CB -0.590 38.412 39.000 0.004 0.000 1.003 39 F HN -0.389 7.513 8.300 -0.664 0.000 0.524 40 K N 3.935 124.167 120.400 -0.280 0.000 2.805 40 K HA 0.056 4.332 4.320 -0.074 0.000 0.227 40 K C -1.325 175.230 176.600 -0.075 0.000 1.207 40 K CA -1.767 54.413 56.287 -0.180 0.000 1.153 40 K CB -1.285 31.042 32.500 -0.289 0.000 1.688 40 K HN -0.294 7.659 8.250 -0.335 0.096 0.467 41 K N 0.830 121.224 120.400 -0.010 0.000 2.511 41 K HA -0.274 4.044 4.320 -0.003 0.000 0.277 41 K C -0.645 175.951 176.600 -0.007 0.000 1.025 41 K CA 1.503 57.792 56.287 0.004 0.000 1.112 41 K CB -0.117 32.400 32.500 0.028 0.000 0.859 41 K HN -0.605 7.590 8.250 0.031 0.073 0.485 42 c N 0.000 118.593 118.600 -0.011 0.000 2.653 42 c HA 0.000 4.565 4.570 -0.008 0.000 0.325 42 c CA 0.000 56.322 56.329 -0.011 0.000 1.963 42 c CB 0.000 42.498 42.510 -0.020 0.000 2.134 42 c HN 0.000 8.223 8.230 -0.012 0.000 0.568