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 2gd4_1_L DATA FIRST_RESID 86 DATA SEQUENCE RKLcSLDNGD cDQFcHEEQN SVVcScARGY TLADNGKAcI PTGPYPCGKQ DATA SEQUENCE TLER 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 86 R HA 0.000 nan 4.340 nan 0.000 0.208 86 R C 0.000 176.302 176.300 0.003 0.000 0.893 86 R CA 0.000 56.101 56.100 0.002 0.000 0.921 86 R CB 0.000 30.301 30.300 0.002 0.000 0.687 87 K N -1.001 119.401 120.400 0.003 0.000 7.796 87 K HA -0.094 4.226 4.320 -0.000 0.000 0.189 87 K C 1.150 177.752 176.600 0.004 0.000 1.570 87 K CA 1.961 58.251 56.287 0.004 0.000 0.901 87 K CB -2.497 30.006 32.500 0.005 0.000 0.412 87 K HN 1.104 nan 8.250 nan 0.000 0.441 88 L N -0.816 120.410 121.223 0.005 0.000 2.242 88 L HA 0.352 4.692 4.340 -0.000 0.000 0.202 88 L C 2.983 179.854 176.870 0.002 0.000 1.217 88 L CA 1.913 56.756 54.840 0.005 0.000 1.714 88 L CB -1.178 40.886 42.059 0.010 0.000 1.482 88 L HN 1.369 nan 8.230 nan 0.000 0.853 89 c N 0.720 119.321 118.600 0.002 0.000 2.430 89 c HA 0.154 4.724 4.570 -0.000 0.000 0.288 89 c C 3.587 177.676 174.090 -0.002 0.000 1.448 89 c CA 1.118 57.445 56.329 -0.004 0.000 1.784 89 c CB -1.696 40.811 42.510 -0.005 0.000 1.776 89 c HN 0.944 nan 8.230 nan 0.000 0.547 90 S N 0.309 116.010 115.700 0.001 0.000 2.383 90 S HA 0.266 4.736 4.470 -0.000 0.000 0.227 90 S C 1.014 175.614 174.600 0.000 0.000 1.026 90 S CA 1.687 59.887 58.200 0.001 0.000 0.981 90 S CB -0.556 62.646 63.200 0.003 0.000 0.818 90 S HN 0.640 nan 8.310 nan 0.000 0.472 91 L N 1.541 122.764 121.223 -0.000 0.000 2.281 91 L HA 0.617 4.957 4.340 -0.000 0.000 0.285 91 L C 0.872 177.740 176.870 -0.003 0.000 1.074 91 L CA 0.181 55.021 54.840 -0.001 0.000 0.817 91 L CB -1.235 40.824 42.059 -0.000 0.000 1.168 91 L HN 1.022 nan 8.230 nan 0.000 0.434 92 D N 2.439 122.837 120.400 -0.003 0.000 2.730 92 D HA -0.255 4.385 4.640 -0.000 0.000 0.227 92 D C 0.835 177.130 176.300 -0.008 0.000 1.196 92 D CA 1.338 55.335 54.000 -0.005 0.000 0.620 92 D CB -1.819 38.978 40.800 -0.005 0.000 1.012 92 D HN 2.297 nan 8.370 nan 0.000 0.411 93 N N -1.546 117.149 118.700 -0.008 0.000 2.689 93 N HA -0.018 4.722 4.740 -0.000 0.000 0.263 93 N C 1.317 176.815 175.510 -0.020 0.000 0.987 93 N CA 2.159 55.201 53.050 -0.014 0.000 0.782 93 N CB -1.438 37.041 38.487 -0.013 0.000 0.903 93 N HN 2.012 nan 8.380 nan 0.000 0.547 94 G N 1.789 110.579 108.800 -0.016 0.000 2.450 94 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.302 94 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.302 94 G C 0.382 175.272 174.900 -0.016 0.000 0.957 94 G CA 0.561 45.651 45.100 -0.016 0.000 1.005 94 G HN 0.814 nan 8.290 nan 0.000 0.514 95 D N -2.716 117.676 120.400 -0.013 0.000 2.913 95 D HA -0.241 4.399 4.640 -0.000 0.000 0.228 95 D C 1.281 177.571 176.300 -0.017 0.000 1.180 95 D CA 1.414 55.407 54.000 -0.012 0.000 0.761 95 D CB -1.802 38.993 40.800 -0.007 0.000 1.085 95 D HN 0.645 nan 8.370 nan 0.000 0.420 96 c N -0.569 118.015 118.600 -0.026 0.000 2.590 96 c HA 0.232 4.802 4.570 -0.000 0.000 0.354 96 c C 1.985 176.051 174.090 -0.041 0.000 1.622 96 c CA -0.364 55.944 56.329 -0.035 0.000 2.050 96 c CB 0.682 43.160 42.510 -0.053 0.000 1.960 96 c HN 0.197 nan 8.230 nan 0.000 0.550 97 D N -2.078 118.287 120.400 -0.059 0.000 2.454 97 D HA 0.135 4.774 4.640 -0.000 0.000 0.214 97 D C 1.264 177.487 176.300 -0.128 0.000 1.088 97 D CA 0.505 54.466 54.000 -0.066 0.000 0.855 97 D CB 0.443 41.220 40.800 -0.038 0.000 1.025 97 D HN 0.553 nan 8.370 nan 0.000 0.502 98 Q N -1.361 118.324 119.800 -0.192 0.000 1.668 98 Q HA 0.259 4.599 4.340 -0.000 0.000 0.149 98 Q C -0.672 175.190 176.000 -0.231 0.000 0.412 98 Q CA -0.502 55.084 55.803 -0.361 0.000 0.676 98 Q CB 0.889 29.191 28.738 -0.726 0.000 0.893 98 Q HN -0.052 nan 8.270 nan 0.000 0.213 99 F N 0.794 120.680 119.950 -0.107 0.000 2.389 99 F HA 0.394 4.921 4.527 -0.000 0.000 0.337 99 F C 0.130 175.691 175.800 -0.398 0.000 1.112 99 F CA -1.316 56.572 58.000 -0.186 0.000 1.192 99 F CB 0.791 39.739 39.000 -0.086 0.000 1.185 99 F HN 0.223 nan 8.300 nan 0.000 0.552 100 c N 3.979 122.415 118.600 -0.272 0.000 2.507 100 c HA 0.707 5.277 4.570 -0.000 0.000 0.319 100 c C 0.022 173.801 174.090 -0.519 0.000 1.208 100 c CA -0.137 55.965 56.329 -0.378 0.000 1.619 100 c CB 0.265 42.701 42.510 -0.123 0.000 2.230 100 c HN 0.900 nan 8.230 nan 0.000 0.492 101 H N 1.386 120.483 119.070 0.045 0.000 4.258 101 H HA 0.544 5.100 4.556 -0.000 0.000 0.430 101 H C -0.868 174.470 175.328 0.018 0.000 1.305 101 H CA -0.466 55.596 56.048 0.024 0.000 0.912 101 H CB 0.589 30.364 29.762 0.023 0.000 0.937 101 H HN 0.651 nan 8.280 nan 0.000 0.783 102 E N 0.123 120.435 120.200 0.186 0.000 2.479 102 E HA 0.166 4.516 4.350 -0.000 0.000 0.273 102 E C -1.157 175.482 176.600 0.065 0.000 1.062 102 E CA 0.098 56.553 56.400 0.092 0.000 0.826 102 E CB 0.241 29.977 29.700 0.059 0.000 1.126 102 E HN 0.658 nan 8.360 nan 0.000 0.418 103 E N 0.531 120.771 120.200 0.066 0.000 2.223 103 E HA 0.476 4.826 4.350 -0.000 0.000 0.282 103 E C 0.460 177.078 176.600 0.030 0.000 1.046 103 E CA 0.504 56.925 56.400 0.034 0.000 0.857 103 E CB 0.518 30.233 29.700 0.026 0.000 1.055 103 E HN 0.616 nan 8.360 nan 0.000 0.409 104 Q N 0.316 120.128 119.800 0.020 0.000 2.451 104 Q HA -0.013 4.327 4.340 -0.000 0.000 0.292 104 Q C 1.273 177.284 176.000 0.018 0.000 1.390 104 Q CA 1.723 57.536 55.803 0.017 0.000 0.753 104 Q CB -3.124 25.624 28.738 0.016 0.000 1.128 104 Q HN 2.762 nan 8.270 nan 0.000 0.402 105 N N -2.533 116.178 118.700 0.018 0.000 2.666 105 N HA 0.031 4.771 4.740 -0.000 0.000 0.248 105 N C 0.517 176.038 175.510 0.019 0.000 1.118 105 N CA 2.127 55.187 53.050 0.017 0.000 0.722 105 N CB -1.746 36.749 38.487 0.013 0.000 1.050 105 N HN 2.565 nan 8.380 nan 0.000 0.550 106 S N -1.794 113.921 115.700 0.025 0.000 2.564 106 S HA 0.685 5.155 4.470 -0.000 0.000 0.274 106 S C -0.035 174.584 174.600 0.033 0.000 1.124 106 S CA 0.223 58.437 58.200 0.025 0.000 0.869 106 S CB 1.874 65.087 63.200 0.022 0.000 1.105 106 S HN 1.015 nan 8.310 nan 0.000 0.472 107 V N 3.152 123.082 119.914 0.027 0.000 2.928 107 V HA 0.270 4.390 4.120 -0.000 0.000 0.307 107 V C -0.126 175.993 176.094 0.042 0.000 1.105 107 V CA 0.477 62.794 62.300 0.028 0.000 1.223 107 V CB 0.775 32.606 31.823 0.013 0.000 0.930 107 V HN 0.676 nan 8.190 nan 0.000 0.499 108 V N 2.952 122.898 119.914 0.053 0.000 2.969 108 V HA 0.475 4.595 4.120 -0.000 0.000 0.304 108 V C -0.496 175.636 176.094 0.063 0.000 1.192 108 V CA -0.667 61.688 62.300 0.091 0.000 0.962 108 V CB 2.066 33.989 31.823 0.166 0.000 1.045 108 V HN 1.014 nan 8.190 nan 0.000 0.428 109 c N 2.158 120.803 118.600 0.075 0.000 2.667 109 c HA 0.997 5.567 4.570 -0.000 0.000 0.323 109 c C 0.515 174.686 174.090 0.135 0.000 1.214 109 c CA -0.372 55.976 56.329 0.033 0.000 1.721 109 c CB 1.692 44.205 42.510 0.004 0.000 2.275 109 c HN 1.139 nan 8.230 nan 0.000 0.491 110 S N -0.305 115.488 115.700 0.156 0.000 2.880 110 S HA 0.901 5.371 4.470 -0.000 0.000 0.308 110 S C -1.132 173.528 174.600 0.101 0.000 1.195 110 S CA -0.545 57.794 58.200 0.232 0.000 0.866 110 S CB 1.006 64.491 63.200 0.475 0.000 1.254 110 S HN 0.896 nan 8.310 nan 0.000 0.571 111 c N 0.413 119.081 118.600 0.114 0.000 3.285 111 c HA 0.897 5.467 4.570 -0.000 0.000 0.325 111 c C 0.481 174.550 174.090 -0.034 0.000 1.304 111 c CA -0.531 55.719 56.329 -0.132 0.000 1.319 111 c CB 0.963 43.453 42.510 -0.033 0.000 1.640 111 c HN 1.273 nan 8.230 nan 0.000 0.477 112 A N 1.366 124.004 122.820 -0.304 0.000 2.425 112 A HA 0.511 4.831 4.320 -0.000 0.000 0.242 112 A C 0.463 178.048 177.584 0.002 0.000 1.077 112 A CA 0.034 52.027 52.037 -0.073 0.000 0.781 112 A CB 0.189 19.016 19.000 -0.287 0.000 1.020 112 A HN 0.926 nan 8.150 nan 0.000 0.494 113 R N 0.531 121.084 120.500 0.087 0.000 2.537 113 R HA 0.276 4.616 4.340 -0.000 0.000 0.281 113 R C 1.133 177.540 176.300 0.179 0.000 0.988 113 R CA 1.493 57.663 56.100 0.117 0.000 1.077 113 R CB -0.202 30.154 30.300 0.093 0.000 0.932 113 R HN 1.725 nan 8.270 nan 0.000 0.409 114 G N 2.283 111.206 108.800 0.204 0.000 2.184 114 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.206 114 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.206 114 G C -0.871 174.203 174.900 0.290 0.000 0.995 114 G CA -0.084 45.154 45.100 0.231 0.000 0.651 114 G HN 0.548 nan 8.290 nan 0.000 0.511 115 Y N 0.683 120.990 120.300 0.012 0.000 2.587 115 Y HA 0.732 5.282 4.550 -0.000 0.000 0.337 115 Y C 0.595 176.498 175.900 0.004 0.000 1.065 115 Y CA -0.635 57.464 58.100 -0.003 0.000 1.126 115 Y CB 2.196 40.638 38.460 -0.030 0.000 1.279 115 Y HN 0.399 nan 8.280 nan 0.000 0.489 116 T N 0.235 114.872 114.554 0.138 0.000 2.949 116 T HA 0.442 4.792 4.350 -0.000 0.000 0.300 116 T C -0.982 173.760 174.700 0.070 0.000 0.988 116 T CA -0.792 61.358 62.100 0.083 0.000 0.993 116 T CB 0.752 69.644 68.868 0.041 0.000 0.984 116 T HN 0.524 nan 8.240 nan 0.000 0.442 117 L N 3.541 124.806 121.223 0.070 0.000 2.529 117 L HA 0.522 4.862 4.340 -0.000 0.000 0.287 117 L C 0.781 177.672 176.870 0.036 0.000 1.241 117 L CA 0.626 55.497 54.840 0.052 0.000 0.857 117 L CB -0.220 41.870 42.059 0.053 0.000 1.113 117 L HN 1.024 nan 8.230 nan 0.000 0.504 118 A N 3.271 126.107 122.820 0.027 0.000 2.280 118 A HA 0.261 4.581 4.320 -0.000 0.000 0.268 118 A C 0.811 178.405 177.584 0.017 0.000 1.111 118 A CA 0.225 52.272 52.037 0.017 0.000 0.814 118 A CB -0.038 18.969 19.000 0.011 0.000 1.093 118 A HN 0.903 nan 8.150 nan 0.000 0.498 119 D N -0.342 120.065 120.400 0.012 0.000 2.219 119 D HA -0.140 4.500 4.640 -0.000 0.000 0.205 119 D C 1.440 177.747 176.300 0.012 0.000 0.970 119 D CA 1.805 55.813 54.000 0.012 0.000 0.851 119 D CB -0.263 40.542 40.800 0.009 0.000 0.943 119 D HN 0.763 nan 8.370 nan 0.000 0.488 120 N N -0.156 118.550 118.700 0.010 0.000 2.520 120 N HA -0.033 4.707 4.740 -0.000 0.000 0.185 120 N C 1.598 177.115 175.510 0.012 0.000 1.068 120 N CA 1.114 54.170 53.050 0.009 0.000 0.911 120 N CB -0.289 38.202 38.487 0.006 0.000 0.961 120 N HN 0.171 nan 8.380 nan 0.000 0.446 121 G N -1.406 107.404 108.800 0.016 0.000 2.220 121 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.269 121 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.269 121 G C 0.361 175.271 174.900 0.017 0.000 0.977 121 G CA 0.659 45.771 45.100 0.021 0.000 0.634 121 G HN 0.418 nan 8.290 nan 0.000 0.539 122 K N -0.426 119.980 120.400 0.009 0.000 3.167 122 K HA 0.810 5.130 4.320 -0.000 0.000 0.208 122 K C 0.119 176.717 176.600 -0.004 0.000 1.159 122 K CA 0.627 56.914 56.287 0.001 0.000 1.018 122 K CB 0.845 33.345 32.500 -0.001 0.000 0.927 122 K HN 1.877 nan 8.250 nan 0.000 0.476 123 A N -0.416 122.405 122.820 0.000 0.000 2.583 123 A HA 0.508 4.827 4.320 -0.000 0.000 0.298 123 A C -0.953 176.642 177.584 0.018 0.000 1.055 123 A CA -0.783 51.255 52.037 0.002 0.000 0.714 123 A CB 0.702 19.704 19.000 0.004 0.000 1.277 123 A HN 0.429 nan 8.150 nan 0.000 0.406 124 c N 1.885 120.506 118.600 0.035 0.000 2.246 124 c HA 0.679 5.249 4.570 -0.000 0.000 0.329 124 c C 0.938 175.093 174.090 0.108 0.000 1.221 124 c CA 0.117 56.507 56.329 0.102 0.000 1.697 124 c CB -0.487 42.115 42.510 0.153 0.000 2.312 124 c HN 1.040 nan 8.230 nan 0.000 0.509 125 I N 5.086 125.684 120.570 0.047 0.000 2.304 125 I HA 0.574 4.744 4.170 -0.000 0.000 0.291 125 I C -2.017 174.018 176.117 -0.137 0.000 1.018 125 I CA -2.400 58.878 61.300 -0.037 0.000 1.260 125 I CB -0.066 37.919 38.000 -0.025 0.000 1.390 125 I HN 0.528 nan 8.210 nan 0.000 0.475 126 P HA 0.064 nan 4.420 nan 0.000 0.275 126 P C 0.749 177.901 177.300 -0.245 0.000 1.239 126 P CA 0.667 63.454 63.100 -0.522 0.000 0.820 126 P CB 0.461 31.903 31.700 -0.430 0.000 0.909 127 T N -2.095 112.336 114.554 -0.206 0.000 2.969 127 T HA 0.363 4.713 4.350 -0.000 0.000 0.258 127 T C 0.462 175.122 174.700 -0.067 0.000 0.962 127 T CA 0.403 62.453 62.100 -0.084 0.000 0.903 127 T CB 0.467 69.321 68.868 -0.024 0.000 1.177 127 T HN 0.603 nan 8.240 nan 0.000 0.511 128 G N 1.363 110.112 108.800 -0.086 0.000 2.911 128 G HA2 0.552 4.512 3.960 -0.000 0.000 0.299 128 G HA3 0.552 4.512 3.960 -0.000 0.000 0.299 128 G C -1.952 172.925 174.900 -0.039 0.000 1.283 128 G CA -0.667 44.401 45.100 -0.052 0.000 0.805 128 G HN -0.089 nan 8.290 nan 0.000 0.548 129 P HA 0.089 nan 4.420 nan 0.000 0.213 129 P C -0.195 177.306 177.300 0.335 0.000 1.176 129 P CA 0.764 63.918 63.100 0.091 0.000 0.894 129 P CB 0.366 32.030 31.700 -0.060 0.000 0.771 130 Y N 2.304 122.590 120.300 -0.023 0.000 2.676 130 Y HA 0.365 4.915 4.550 0.000 0.000 0.338 130 Y C -1.649 174.260 175.900 0.015 0.000 1.057 130 Y CA -2.294 55.804 58.100 -0.003 0.000 1.314 130 Y CB 0.512 38.976 38.460 0.007 0.000 1.164 130 Y HN 0.146 nan 8.280 nan 0.000 0.509 131 P HA 0.245 nan 4.420 nan 0.000 0.290 131 P C -0.283 177.161 177.300 0.240 0.000 1.283 131 P CA -0.597 62.619 63.100 0.194 0.000 0.869 131 P CB 1.415 33.128 31.700 0.022 0.000 1.100 132 C N -0.572 118.887 119.300 0.265 0.000 2.692 132 C HA 0.486 4.946 4.460 -0.000 0.000 0.409 132 C C 1.731 176.790 174.990 0.115 0.000 1.284 132 C CA 0.727 59.832 59.018 0.145 0.000 1.909 132 C CB -1.326 26.467 27.740 0.087 0.000 2.713 132 C HN 1.034 nan 8.230 nan 0.000 0.649 133 G N 1.598 110.431 108.800 0.055 0.000 2.189 133 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.267 133 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.267 133 G C -0.050 174.873 174.900 0.039 0.000 0.975 133 G CA 0.664 45.782 45.100 0.030 0.000 0.644 133 G HN 0.877 nan 8.290 nan 0.000 0.537 134 K N 1.624 122.056 120.400 0.054 0.000 2.299 134 K HA 0.311 4.631 4.320 -0.000 0.000 0.268 134 K C 0.661 177.239 176.600 -0.036 0.000 1.075 134 K CA -0.329 55.970 56.287 0.021 0.000 0.936 134 K CB 0.951 33.473 32.500 0.036 0.000 1.228 134 K HN 0.587 nan 8.250 nan 0.000 0.454 135 Q N 1.359 121.135 119.800 -0.039 0.000 2.269 135 Q HA -0.033 4.307 4.340 -0.000 0.000 0.300 135 Q C 0.226 176.158 176.000 -0.113 0.000 1.070 135 Q CA 0.559 56.324 55.803 -0.062 0.000 0.957 135 Q CB -0.154 28.558 28.738 -0.043 0.000 1.131 135 Q HN 0.499 nan 8.270 nan 0.000 0.377 136 T N 1.150 115.604 114.554 -0.167 0.000 2.765 136 T HA 0.311 4.661 4.350 -0.000 0.000 0.284 136 T C -0.123 174.471 174.700 -0.178 0.000 0.946 136 T CA -0.265 61.668 62.100 -0.279 0.000 1.185 136 T CB -0.117 68.553 68.868 -0.329 0.000 0.887 136 T HN 0.398 nan 8.240 nan 0.000 0.532 137 L N 2.173 123.300 121.223 -0.159 0.000 2.442 137 L HA 0.607 4.947 4.340 -0.000 0.000 0.261 137 L C 0.269 177.099 176.870 -0.067 0.000 1.000 137 L CA -0.642 54.145 54.840 -0.089 0.000 0.882 137 L CB 1.170 43.192 42.059 -0.061 0.000 1.207 137 L HN 0.865 nan 8.230 nan 0.000 0.443 138 E N 1.726 121.897 120.200 -0.048 0.000 2.149 138 E HA 0.748 5.098 4.350 -0.000 0.000 0.255 138 E C -0.635 175.964 176.600 -0.002 0.000 0.888 138 E CA -0.527 55.867 56.400 -0.010 0.000 0.742 138 E CB 2.335 32.047 29.700 0.021 0.000 1.164 138 E HN 0.342 nan 8.360 nan 0.000 0.422 139 R N 0.000 120.499 120.500 -0.002 0.000 2.786 139 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 139 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 139 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 139 R HN 0.000 nan 8.270 nan 0.000 0.535