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 2p6j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQWSENVEE KLKEFVKRHQ RITQEELHQY AQRLGLNEEA IRQFFEEFEQ DATA SEQUENCE RK 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 M HA 0.000 4.383 4.480 -0.161 0.000 0.227 1 M C 0.000 176.096 176.300 -0.341 0.000 1.140 1 M CA 0.000 55.201 55.300 -0.165 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.068 0.000 1.302 2 K N 2.822 123.038 120.400 -0.307 0.000 2.263 2 K HA 0.049 3.950 4.320 -0.699 0.000 0.282 2 K C -0.943 175.340 176.600 -0.529 0.000 1.089 2 K CA 0.077 56.107 56.287 -0.429 0.000 0.907 2 K CB -0.000 32.422 32.500 -0.130 0.000 1.148 2 K HN 0.085 8.220 8.250 -0.191 0.000 0.470 3 Q N 1.585 120.770 119.800 -1.025 0.000 2.159 3 Q HA 0.191 4.296 4.340 -0.392 0.000 0.217 3 Q C -1.948 173.756 176.000 -0.492 0.000 0.818 3 Q CA -0.308 55.066 55.803 -0.714 0.000 1.008 3 Q CB 1.285 29.605 28.738 -0.698 0.000 1.148 3 Q HN 0.432 7.532 8.270 -1.950 0.000 0.491 4 W N -7.256 114.036 121.300 -0.014 0.000 2.698 4 W HA 0.213 4.849 4.660 -0.041 0.000 0.445 4 W C -1.718 174.779 176.519 -0.037 0.000 1.013 4 W CA -1.671 55.654 57.345 -0.035 0.000 1.202 4 W CB 0.384 29.817 29.460 -0.046 0.000 1.453 4 W HN -0.673 7.235 8.180 -0.325 0.076 0.610 5 S N 3.205 119.142 115.700 0.394 0.000 2.439 5 S HA 0.155 4.771 4.470 0.242 0.000 0.282 5 S C 0.443 175.033 174.600 -0.015 0.000 1.170 5 S CA -0.713 57.600 58.200 0.189 0.000 1.054 5 S CB 0.890 64.104 63.200 0.023 0.000 0.956 5 S HN 0.235 8.709 8.310 0.274 0.000 0.490 6 E N 7.850 128.079 120.200 0.049 0.000 2.132 6 E HA -0.534 3.378 4.350 -0.730 0.000 0.218 6 E C 1.447 177.816 176.600 -0.386 0.000 1.058 6 E CA 3.691 59.929 56.400 -0.271 0.000 0.882 6 E CB -0.195 29.508 29.700 0.005 0.000 0.774 6 E HN 0.837 9.357 8.360 0.267 0.000 0.467 7 N N -4.698 113.880 118.700 -0.205 0.000 2.512 7 N HA -0.189 4.445 4.740 -0.176 0.000 0.183 7 N C 1.978 177.358 175.510 -0.216 0.000 1.073 7 N CA 2.711 55.654 53.050 -0.178 0.000 0.911 7 N CB -0.160 38.264 38.487 -0.105 0.000 0.964 7 N HN 0.091 8.396 8.380 -0.125 0.000 0.447 8 V N 1.351 121.104 119.914 -0.268 0.000 2.346 8 V HA -0.542 3.435 4.120 -0.237 0.000 0.244 8 V C 0.901 176.764 176.094 -0.385 0.000 1.037 8 V CA 4.407 66.535 62.300 -0.287 0.000 1.029 8 V CB 0.004 31.676 31.823 -0.251 0.000 0.663 8 V HN -0.060 7.798 8.190 -0.263 0.174 0.454 9 E N -0.498 119.345 120.200 -0.596 0.000 2.070 9 E HA -0.465 3.492 4.350 -0.655 0.000 0.197 9 E C 2.028 178.454 176.600 -0.290 0.000 1.004 9 E CA 3.535 59.546 56.400 -0.648 0.000 0.805 9 E CB -0.476 28.496 29.700 -1.214 0.000 0.744 9 E HN -0.565 7.364 8.360 -0.717 0.000 0.451 10 E N -1.256 118.789 120.200 -0.259 0.000 2.058 10 E HA -0.300 4.023 4.350 -0.045 0.000 0.194 10 E C 2.523 179.106 176.600 -0.029 0.000 0.997 10 E CA 3.090 59.429 56.400 -0.102 0.000 0.801 10 E CB -0.078 29.554 29.700 -0.113 0.000 0.746 10 E HN -0.691 7.449 8.360 -0.366 0.000 0.450 11 K N -1.804 118.550 120.400 -0.076 0.000 2.459 11 K HA -0.109 4.237 4.320 0.043 0.000 0.193 11 K C 2.656 179.273 176.600 0.027 0.000 1.030 11 K CA 1.642 57.922 56.287 -0.011 0.000 1.026 11 K CB -0.120 32.351 32.500 -0.047 0.000 0.809 11 K HN -0.652 7.415 8.250 -0.147 0.094 0.504 12 L N 0.584 121.757 121.223 -0.084 0.000 2.109 12 L HA -0.259 4.088 4.340 0.013 0.000 0.207 12 L C 1.211 178.222 176.870 0.234 0.000 1.086 12 L CA 2.995 57.756 54.840 -0.132 0.000 0.760 12 L CB -1.068 40.458 42.059 -0.890 0.000 0.910 12 L HN 0.326 8.308 8.230 -0.188 0.136 0.437 13 K N -0.189 120.471 120.400 0.433 0.000 2.063 13 K HA -0.444 4.337 4.320 0.768 0.000 0.208 13 K C 1.918 178.716 176.600 0.331 0.000 1.048 13 K CA 3.775 60.369 56.287 0.512 0.000 0.928 13 K CB -0.285 32.407 32.500 0.321 0.000 0.713 13 K HN -0.619 7.808 8.250 0.296 0.000 0.442 14 E N -1.842 118.510 120.200 0.253 0.000 2.077 14 E HA -0.316 4.186 4.350 0.254 0.000 0.193 14 E C 2.573 179.420 176.600 0.411 0.000 0.989 14 E CA 3.062 59.630 56.400 0.279 0.000 0.800 14 E CB -0.401 29.430 29.700 0.218 0.000 0.746 14 E HN -0.616 7.777 8.360 0.203 0.088 0.452 15 F N -0.468 119.507 119.950 0.041 0.000 2.387 15 F HA 0.053 4.191 4.527 -0.648 0.000 0.294 15 F C 1.283 177.037 175.800 -0.077 0.000 1.093 15 F CA 1.672 59.528 58.000 -0.240 0.000 1.420 15 F CB 0.779 39.582 39.000 -0.328 0.000 1.086 15 F HN -0.457 7.913 8.300 0.319 0.121 0.531 16 V N -1.938 118.041 119.914 0.109 0.000 2.283 16 V HA -0.363 3.689 4.120 -0.114 0.000 0.239 16 V C 1.431 177.576 176.094 0.084 0.000 1.035 16 V CA 4.041 66.356 62.300 0.025 0.000 1.018 16 V CB 0.260 32.114 31.823 0.051 0.000 0.658 16 V HN 0.305 8.530 8.190 0.239 0.108 0.459 17 K N -0.737 119.801 120.400 0.229 0.000 2.098 17 K HA -0.211 4.217 4.320 0.180 0.000 0.203 17 K C 1.682 178.383 176.600 0.169 0.000 1.051 17 K CA 2.552 58.982 56.287 0.239 0.000 0.957 17 K CB 0.062 32.802 32.500 0.399 0.000 0.738 17 K HN -0.648 7.798 8.250 0.328 0.000 0.447 18 R N -2.910 117.710 120.500 0.201 0.000 2.276 18 R HA -0.143 4.253 4.340 0.093 0.000 0.203 18 R C 0.295 176.656 176.300 0.102 0.000 1.017 18 R CA 1.624 57.815 56.100 0.152 0.000 1.010 18 R CB 0.218 30.628 30.300 0.183 0.000 0.900 18 R HN -0.484 7.937 8.270 0.252 0.000 0.469 19 H N -2.293 116.778 119.070 0.001 0.000 3.047 19 H HA 0.168 4.706 4.556 -0.031 0.000 0.253 19 H C -0.695 174.582 175.328 -0.086 0.000 1.587 19 H CA -1.079 54.929 56.048 -0.067 0.000 1.652 19 H CB 1.140 30.782 29.762 -0.199 0.000 1.618 19 H HN -0.451 7.942 8.280 0.263 0.045 0.956 20 Q N -0.675 119.138 119.800 0.022 0.000 2.291 20 Q HA -0.032 4.298 4.340 -0.017 0.000 0.211 20 Q C 0.418 176.385 176.000 -0.056 0.000 0.925 20 Q CA -0.564 55.223 55.803 -0.028 0.000 0.949 20 Q CB -0.403 28.313 28.738 -0.037 0.000 1.015 20 Q HN 0.240 8.543 8.270 0.055 0.000 0.477 21 R N -2.534 117.922 120.500 -0.073 0.000 0.993 21 R HA -0.425 4.003 4.340 -0.098 -0.147 0.431 21 R C -2.218 173.979 176.300 -0.173 0.000 1.365 21 R CA 0.567 56.608 56.100 -0.099 0.000 1.251 21 R CB 0.159 30.433 30.300 -0.044 0.000 3.538 21 R HN -0.461 7.648 8.270 -0.041 0.136 0.512 22 I N 2.404 122.866 120.570 -0.180 0.000 2.608 22 I HA 0.330 4.391 4.170 -0.181 0.000 0.295 22 I C -1.017 175.074 176.117 -0.044 0.000 1.049 22 I CA -1.753 59.440 61.300 -0.179 0.000 1.063 22 I CB 2.594 40.405 38.000 -0.315 0.000 1.248 22 I HN 0.163 8.291 8.210 -0.136 0.000 0.424 23 T N 3.542 118.085 114.554 -0.019 0.000 2.900 23 T HA -0.021 4.346 4.350 0.028 0.000 0.307 23 T C 0.610 175.363 174.700 0.089 0.000 1.065 23 T CA -0.411 61.706 62.100 0.028 0.000 1.105 23 T CB 1.223 70.099 68.868 0.014 0.000 0.979 23 T HN 0.043 8.256 8.240 -0.044 0.000 0.544 24 Q N 3.811 123.678 119.800 0.111 0.000 2.170 24 Q HA -0.364 4.175 4.340 0.332 0.000 0.203 24 Q C 2.205 178.315 176.000 0.183 0.000 0.976 24 Q CA 3.938 59.855 55.803 0.190 0.000 0.858 24 Q CB -0.047 28.724 28.738 0.055 0.000 0.907 24 Q HN 0.612 8.920 8.270 0.064 0.000 0.433 25 E N -1.129 119.138 120.200 0.112 0.000 2.031 25 E HA -0.347 4.070 4.350 0.112 0.000 0.193 25 E C 2.036 178.715 176.600 0.131 0.000 0.994 25 E CA 3.303 59.765 56.400 0.103 0.000 0.800 25 E CB -0.268 29.462 29.700 0.050 0.000 0.752 25 E HN 0.368 8.755 8.360 0.074 0.018 0.447 26 E N -0.693 119.572 120.200 0.109 0.000 2.106 26 E HA -0.276 4.144 4.350 0.117 0.000 0.192 26 E C 2.504 179.213 176.600 0.181 0.000 0.984 26 E CA 2.018 58.490 56.400 0.119 0.000 0.806 26 E CB -0.352 29.391 29.700 0.071 0.000 0.750 26 E HN -0.719 7.692 8.360 0.084 0.000 0.458 27 L N 0.791 122.124 121.223 0.184 0.000 2.012 27 L HA -0.440 4.042 4.340 0.236 0.000 0.210 27 L C 1.719 178.730 176.870 0.234 0.000 1.073 27 L CA 3.426 58.396 54.840 0.217 0.000 0.748 27 L CB -0.118 42.069 42.059 0.212 0.000 0.891 27 L HN 0.507 8.651 8.230 0.155 0.179 0.431 28 H N -1.282 117.883 119.070 0.158 0.000 2.387 28 H HA -0.324 4.310 4.556 0.130 0.000 0.299 28 H C 2.551 177.939 175.328 0.099 0.000 1.090 28 H CA 4.138 60.263 56.048 0.127 0.000 1.332 28 H CB 0.100 29.929 29.762 0.111 0.000 1.386 28 H HN 0.020 8.395 8.280 0.324 0.099 0.516 29 Q N -1.510 118.462 119.800 0.287 0.000 2.079 29 Q HA -0.291 4.166 4.340 0.195 0.000 0.200 29 Q C 2.425 178.529 176.000 0.173 0.000 0.974 29 Q CA 2.457 58.381 55.803 0.202 0.000 0.840 29 Q CB -0.606 28.225 28.738 0.155 0.000 0.898 29 Q HN -0.558 7.781 8.270 0.269 0.092 0.430 30 Y N 1.065 121.399 120.300 0.057 0.000 2.293 30 Y HA -0.444 4.092 4.550 -0.023 0.000 0.291 30 Y C 1.201 177.071 175.900 -0.050 0.000 1.137 30 Y CA 2.784 60.882 58.100 -0.003 0.000 1.202 30 Y CB -0.138 38.338 38.460 0.026 0.000 0.990 30 Y HN -0.005 8.469 8.280 0.322 0.000 0.537 31 A N -1.250 121.569 122.820 -0.001 0.000 1.858 31 A HA -0.403 3.803 4.320 -0.191 0.000 0.216 31 A C 2.331 179.832 177.584 -0.139 0.000 1.190 31 A CA 3.397 55.356 52.037 -0.129 0.000 0.617 31 A CB -0.882 18.020 19.000 -0.164 0.000 0.827 31 A HN 0.535 8.541 8.150 0.118 0.214 0.443 32 Q N -3.602 116.169 119.800 -0.048 0.000 2.435 32 Q HA -0.225 4.093 4.340 -0.036 0.000 0.207 32 Q C 2.292 178.253 176.000 -0.066 0.000 0.956 32 Q CA 1.694 57.483 55.803 -0.022 0.000 0.917 32 Q CB 0.030 28.808 28.738 0.068 0.000 0.997 32 Q HN -0.438 7.845 8.270 0.022 0.000 0.497 33 R N 0.183 120.608 120.500 -0.124 0.000 2.062 33 R HA -0.192 4.087 4.340 -0.102 0.000 0.229 33 R C 1.600 177.761 176.300 -0.231 0.000 1.128 33 R CA 2.412 58.409 56.100 -0.171 0.000 0.960 33 R CB -0.098 30.068 30.300 -0.222 0.000 0.855 33 R HN -0.609 7.433 8.270 -0.123 0.154 0.432 34 L N -5.050 115.966 121.223 -0.345 0.000 2.341 34 L HA -0.033 4.137 4.340 -0.285 0.000 0.214 34 L C 0.022 176.781 176.870 -0.184 0.000 1.115 34 L CA 0.752 55.403 54.840 -0.315 0.000 0.820 34 L CB 0.916 42.710 42.059 -0.442 0.000 0.944 34 L HN -0.537 7.440 8.230 -0.423 0.000 0.452 35 G N -3.730 104.984 108.800 -0.142 0.000 2.245 35 G HA2 -0.292 3.636 3.960 -0.052 0.000 0.116 35 G HA3 -0.292 3.634 3.960 -0.057 0.000 0.116 35 G C -1.247 173.632 174.900 -0.034 0.000 1.054 35 G CA -0.645 44.413 45.100 -0.069 0.000 0.728 35 G HN -0.435 7.731 8.290 -0.163 0.027 0.483 36 L N -0.330 120.858 121.223 -0.058 0.000 2.472 36 L HA 0.200 4.569 4.340 0.048 0.000 0.256 36 L C -1.676 175.190 176.870 -0.007 0.000 1.111 36 L CA -1.181 53.646 54.840 -0.021 0.000 0.800 36 L CB 1.361 43.368 42.059 -0.088 0.000 1.286 36 L HN -0.066 7.997 8.230 -0.097 0.109 0.479 37 N N -4.323 114.382 118.700 0.008 0.000 2.396 37 N HA 0.048 4.799 4.740 0.019 0.000 0.275 37 N C -0.193 175.326 175.510 0.014 0.000 1.218 37 N CA -0.938 52.122 53.050 0.016 0.000 0.812 37 N CB 2.780 41.282 38.487 0.026 0.000 1.592 37 N HN -0.064 8.333 8.380 0.029 0.000 0.480 38 E N 0.012 120.237 120.200 0.042 0.000 2.219 38 E HA -0.444 3.924 4.350 0.028 0.000 0.198 38 E C 1.816 178.465 176.600 0.082 0.000 0.998 38 E CA 4.000 60.444 56.400 0.074 0.000 0.818 38 E CB -0.361 29.425 29.700 0.144 0.000 0.741 38 E HN 0.658 9.059 8.360 0.070 0.000 0.477 39 E N -0.673 119.562 120.200 0.058 0.000 2.038 39 E HA -0.279 4.105 4.350 0.056 0.000 0.195 39 E C 1.701 178.346 176.600 0.075 0.000 1.000 39 E CA 3.046 59.474 56.400 0.048 0.000 0.803 39 E CB -0.755 28.946 29.700 0.001 0.000 0.750 39 E HN 0.304 8.665 8.360 0.046 0.027 0.448 40 A N -1.225 121.646 122.820 0.084 0.000 1.969 40 A HA -0.165 4.274 4.320 0.197 0.000 0.218 40 A C 2.497 180.217 177.584 0.227 0.000 1.169 40 A CA 2.800 54.960 52.037 0.204 0.000 0.635 40 A CB -0.877 18.330 19.000 0.345 0.000 0.810 40 A HN -0.449 7.735 8.150 0.057 0.000 0.445 41 I N -1.456 119.194 120.570 0.134 0.000 2.252 41 I HA -0.567 3.641 4.170 0.063 0.000 0.245 41 I C 1.791 178.089 176.117 0.302 0.000 1.102 41 I CA 3.815 65.195 61.300 0.134 0.000 1.385 41 I CB -0.370 37.649 38.000 0.032 0.000 1.064 41 I HN 0.029 8.180 8.210 0.090 0.114 0.414 42 R N -0.484 120.174 120.500 0.263 0.000 2.073 42 R HA -0.447 4.116 4.340 0.370 0.000 0.234 42 R C 1.720 178.183 176.300 0.271 0.000 1.134 42 R CA 3.727 59.995 56.100 0.280 0.000 0.952 42 R CB -0.340 30.065 30.300 0.174 0.000 0.850 42 R HN 0.133 8.411 8.270 0.191 0.106 0.433 43 Q N -0.263 119.674 119.800 0.229 0.000 2.077 43 Q HA -0.335 4.110 4.340 0.175 0.000 0.206 43 Q C 2.526 178.690 176.000 0.273 0.000 0.989 43 Q CA 3.130 59.069 55.803 0.226 0.000 0.853 43 Q CB -0.336 28.540 28.738 0.230 0.000 0.907 43 Q HN -0.177 8.213 8.270 0.200 0.000 0.418 44 F N -1.372 118.656 119.950 0.130 0.000 2.234 44 F HA -0.271 4.355 4.527 0.164 0.000 0.299 44 F C 0.292 176.112 175.800 0.033 0.000 1.087 44 F CA 3.346 61.386 58.000 0.066 0.000 1.340 44 F CB 0.171 39.112 39.000 -0.100 0.000 1.031 44 F HN -0.110 8.324 8.300 0.405 0.110 0.500 45 F N -3.915 116.152 119.950 0.195 0.000 2.123 45 F HA -0.235 4.276 4.527 -0.026 0.000 0.289 45 F C 2.499 178.343 175.800 0.074 0.000 1.099 45 F CA 2.480 60.523 58.000 0.072 0.000 1.234 45 F CB 0.568 39.611 39.000 0.073 0.000 1.034 45 F HN -0.960 7.420 8.300 0.341 0.125 0.479 46 E N -0.928 119.445 120.200 0.289 0.000 2.150 46 E HA -0.334 4.116 4.350 0.166 0.000 0.193 46 E C 1.323 178.005 176.600 0.136 0.000 0.985 46 E CA 3.167 59.674 56.400 0.179 0.000 0.814 46 E CB -0.103 29.682 29.700 0.141 0.000 0.752 46 E HN 0.372 8.921 8.360 0.316 0.000 0.466 47 E N -1.797 118.481 120.200 0.130 0.000 2.609 47 E HA 0.156 4.544 4.350 0.063 0.000 0.208 47 E C 1.084 177.702 176.600 0.030 0.000 1.013 47 E CA -1.795 54.651 56.400 0.076 0.000 1.093 47 E CB -0.121 29.624 29.700 0.075 0.000 1.129 47 E HN -0.448 7.989 8.360 0.156 0.017 0.450 48 F N 2.266 122.129 119.950 -0.145 0.000 1.999 48 F HA -0.300 3.949 4.527 -0.486 -0.014 0.293 48 F C -0.221 175.473 175.800 -0.176 0.000 1.173 48 F CA 3.598 61.419 58.000 -0.297 0.000 1.162 48 F CB 1.233 40.047 39.000 -0.310 0.000 0.981 48 F HN -0.629 7.632 8.300 0.196 0.156 0.479 49 E N -6.116 114.052 120.200 -0.053 0.000 2.722 49 E HA 0.054 4.317 4.350 -0.145 0.000 0.179 49 E C -0.683 175.924 176.600 0.011 0.000 0.918 49 E CA 0.144 56.476 56.400 -0.113 0.000 1.334 49 E CB -0.482 29.084 29.700 -0.223 0.000 1.064 49 E HN 0.269 8.757 8.360 0.215 0.000 0.513 50 Q N -0.665 119.180 119.800 0.075 0.000 2.188 50 Q HA 0.161 4.532 4.340 0.053 0.000 0.212 50 Q C -0.721 175.310 176.000 0.052 0.000 0.846 50 Q CA -0.675 55.170 55.803 0.071 0.000 0.989 50 Q CB 0.112 28.910 28.738 0.101 0.000 1.114 50 Q HN 0.088 8.425 8.270 0.111 0.000 0.488 51 R N 0.152 120.674 120.500 0.037 0.000 2.583 51 R HA -0.206 4.160 4.340 0.044 0.000 0.274 51 R C 0.012 176.326 176.300 0.024 0.000 0.998 51 R CA 1.044 57.162 56.100 0.031 0.000 1.081 51 R CB 0.035 30.345 30.300 0.015 0.000 0.940 51 R HN -0.136 8.046 8.270 0.026 0.103 0.413 52 K N 0.000 120.416 120.400 0.026 0.000 2.780 52 K HA 0.000 4.330 4.320 0.016 0.000 0.191 52 K CA 0.000 56.299 56.287 0.020 0.000 0.838 52 K CB 0.000 32.513 32.500 0.021 0.000 1.064 52 K HN 0.000 8.269 8.250 0.032 0.000 0.543