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 2kkg_1_A DATA FIRST_RESID 57 DATA SEQUENCE WGQPHGGGWG QPHGGGWGQP HGGGWGQPHG GGWGQ 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 57 W HA 0.000 4.614 4.660 -0.077 0.000 0.303 57 W C 0.000 176.427 176.519 -0.153 0.000 1.175 57 W CA 0.000 57.292 57.345 -0.088 0.000 1.226 57 W CB 0.000 29.419 29.460 -0.069 0.000 1.126 58 G N 0.669 109.445 108.800 -0.040 0.000 5.580 58 G HA2 -0.090 3.660 3.960 -0.350 0.000 0.197 58 G HA3 -0.090 3.588 3.960 -0.471 0.000 0.197 58 G C -2.015 172.494 174.900 -0.652 0.000 0.741 58 G CA 0.011 44.869 45.100 -0.402 0.000 0.692 58 G HN -0.292 7.990 8.290 -0.013 0.000 0.300 59 Q N 0.990 120.480 119.800 -0.516 0.000 2.394 59 Q HA 0.121 4.330 4.340 -0.218 0.000 0.248 59 Q C -1.654 174.129 176.000 -0.362 0.000 0.992 59 Q CA -1.577 54.003 55.803 -0.371 0.000 0.888 59 Q CB 0.131 28.677 28.738 -0.321 0.000 1.257 59 Q HN -0.287 7.640 8.270 -0.572 0.000 0.462 60 P HA -0.024 4.322 4.420 -0.124 0.000 0.272 60 P C -0.930 176.271 177.300 -0.165 0.000 1.223 60 P CA -0.040 63.001 63.100 -0.098 0.000 0.784 60 P CB 0.728 32.459 31.700 0.053 0.000 0.923 61 H N 1.060 120.081 119.070 -0.082 0.000 2.557 61 H HA 0.149 4.625 4.556 -0.133 0.000 0.281 61 H C 0.513 175.811 175.328 -0.051 0.000 0.990 61 H CA 0.271 56.262 56.048 -0.094 0.000 1.278 61 H CB 0.627 30.334 29.762 -0.091 0.000 1.451 61 H HN 0.636 8.419 8.280 -0.828 0.000 0.516 62 G N 0.049 108.672 108.800 -0.295 0.000 2.775 62 G HA2 0.029 3.972 3.960 -0.029 0.000 0.198 62 G HA3 0.029 3.952 3.960 -0.062 0.000 0.198 62 G C -0.311 174.512 174.900 -0.129 0.000 1.121 62 G CA -0.017 45.015 45.100 -0.114 0.000 0.686 62 G HN 0.188 8.012 8.290 -0.776 0.000 0.782 63 G N -0.144 108.540 108.800 -0.193 0.000 2.880 63 G HA2 0.009 3.919 3.960 -0.084 0.000 0.303 63 G HA3 0.009 3.912 3.960 -0.095 0.000 0.303 63 G C -0.789 174.045 174.900 -0.109 0.000 2.853 63 G CA 0.659 45.690 45.100 -0.115 0.000 0.748 63 G HN -0.482 7.605 8.290 -0.339 0.000 0.349 64 G N 3.177 111.947 108.800 -0.049 0.000 2.749 64 G HA2 -0.324 3.673 3.960 0.062 0.000 0.242 64 G HA3 -0.324 3.536 3.960 -0.165 0.000 0.242 64 G C -1.065 173.895 174.900 0.101 0.000 1.364 64 G CA -0.222 44.860 45.100 -0.030 0.000 0.888 64 G HN -0.327 7.947 8.290 -0.027 0.000 0.566 65 W N -1.919 119.293 121.300 -0.147 0.000 4.754 65 W HA 0.220 4.793 4.660 -0.145 0.000 0.168 65 W C -0.223 176.206 176.519 -0.149 0.000 3.340 65 W CA 0.358 57.621 57.345 -0.136 0.000 1.592 65 W CB -0.547 28.851 29.460 -0.102 0.000 1.796 65 W HN -0.054 7.715 8.180 -0.684 0.000 0.674 66 G N -0.168 108.451 108.800 -0.302 0.000 3.519 66 G HA2 0.075 3.809 3.960 -0.376 0.000 0.269 66 G HA3 0.075 3.882 3.960 -0.256 0.000 0.269 66 G C -1.030 173.444 174.900 -0.710 0.000 1.028 66 G CA -0.608 44.234 45.100 -0.430 0.000 0.809 66 G HN -0.142 7.735 8.290 -0.688 0.000 0.521 67 Q N 0.741 120.045 119.800 -0.827 0.000 2.306 67 Q HA 0.256 4.302 4.340 -0.490 0.000 0.241 67 Q C -1.403 174.387 176.000 -0.350 0.000 0.948 67 Q CA -1.807 53.640 55.803 -0.593 0.000 0.886 67 Q CB -0.725 27.634 28.738 -0.631 0.000 1.227 67 Q HN -0.520 7.107 8.270 -0.971 0.061 0.457 68 P HA -0.016 4.347 4.420 -0.094 0.000 0.272 68 P C -0.490 176.739 177.300 -0.118 0.000 1.240 68 P CA 0.047 63.090 63.100 -0.095 0.000 0.791 68 P CB 0.784 32.486 31.700 0.005 0.000 0.978 69 H N -1.550 117.477 119.070 -0.071 0.000 2.615 69 H HA 0.216 4.718 4.556 -0.090 0.000 0.275 69 H C 0.635 175.931 175.328 -0.054 0.000 0.981 69 H CA 0.357 56.360 56.048 -0.075 0.000 1.252 69 H CB 0.826 30.543 29.762 -0.076 0.000 1.447 69 H HN 0.597 8.478 8.280 -0.664 0.000 0.498 70 G N -0.639 107.913 108.800 -0.414 0.000 4.424 70 G HA2 0.052 3.957 3.960 -0.091 0.000 0.287 70 G HA3 0.052 3.923 3.960 -0.148 0.000 0.287 70 G C -1.138 173.627 174.900 -0.226 0.000 1.023 70 G CA 0.137 45.114 45.100 -0.205 0.000 0.790 70 G HN 0.024 7.766 8.290 -0.913 0.000 0.468 71 G N -0.236 108.427 108.800 -0.227 0.000 2.798 71 G HA2 -0.234 3.639 3.960 -0.146 0.000 0.658 71 G HA3 -0.234 3.596 3.960 -0.217 0.000 0.658 71 G C 0.169 174.935 174.900 -0.222 0.000 1.148 71 G CA -0.778 44.202 45.100 -0.201 0.000 1.200 71 G HN -0.444 7.709 8.290 -0.229 0.000 0.519 72 G N 2.753 111.478 108.800 -0.125 0.000 2.740 72 G HA2 -0.271 3.690 3.960 0.001 0.000 0.250 72 G HA3 -0.271 3.533 3.960 -0.260 0.000 0.250 72 G C -0.952 173.962 174.900 0.023 0.000 1.358 72 G CA -0.321 44.715 45.100 -0.107 0.000 0.897 72 G HN -0.197 8.046 8.290 -0.080 0.000 0.567 73 W N -2.116 119.051 121.300 -0.221 0.000 4.754 73 W HA 0.232 4.763 4.660 -0.216 0.000 0.168 73 W C -0.130 176.262 176.519 -0.212 0.000 3.340 73 W CA 0.418 57.643 57.345 -0.201 0.000 1.592 73 W CB -0.743 28.626 29.460 -0.151 0.000 1.796 73 W HN -0.010 7.715 8.180 -0.758 0.000 0.674 74 G N -0.089 108.485 108.800 -0.376 0.000 3.453 74 G HA2 0.046 3.751 3.960 -0.426 0.000 0.263 74 G HA3 0.046 3.795 3.960 -0.353 0.000 0.263 74 G C -1.165 173.223 174.900 -0.853 0.000 1.060 74 G CA -0.978 43.811 45.100 -0.517 0.000 0.793 74 G HN -0.015 7.818 8.290 -0.761 0.000 0.532 75 Q N 0.210 119.462 119.800 -0.912 0.000 2.214 75 Q HA 0.267 4.241 4.340 -0.610 0.000 0.251 75 Q C -1.759 174.013 176.000 -0.381 0.000 0.936 75 Q CA -2.707 52.695 55.803 -0.669 0.000 0.894 75 Q CB 0.614 28.936 28.738 -0.692 0.000 1.252 75 Q HN -0.476 7.120 8.270 -1.017 0.063 0.448 76 P HA -0.020 4.454 4.420 0.089 0.000 0.271 76 P C -1.462 175.875 177.300 0.062 0.000 1.218 76 P CA -0.129 63.012 63.100 0.069 0.000 0.780 76 P CB 0.679 32.514 31.700 0.225 0.000 0.901 77 H N 3.130 122.179 119.070 -0.035 0.000 2.516 77 H HA 0.030 4.545 4.556 -0.068 0.000 0.284 77 H C 1.093 176.410 175.328 -0.019 0.000 0.999 77 H CA 0.065 56.087 56.048 -0.045 0.000 1.303 77 H CB 1.131 30.865 29.762 -0.046 0.000 1.452 77 H HN 0.638 9.021 8.280 0.172 0.000 0.530 78 G N -2.744 106.071 108.800 0.025 0.000 2.748 78 G HA2 0.016 3.906 3.960 -0.117 0.000 0.204 78 G HA3 0.016 3.961 3.960 -0.025 0.000 0.204 78 G C -0.038 174.855 174.900 -0.010 0.000 1.095 78 G CA 0.134 45.210 45.100 -0.041 0.000 0.775 78 G HN 0.484 8.833 8.290 0.099 0.000 0.531 79 G N -0.833 107.986 108.800 0.033 0.000 4.227 79 G HA2 -0.049 3.896 3.960 -0.025 0.000 0.200 79 G HA3 -0.049 3.875 3.960 -0.059 0.000 0.200 79 G C -0.592 174.330 174.900 0.037 0.000 0.920 79 G CA 0.302 45.398 45.100 -0.007 0.000 0.953 79 G HN -0.258 8.079 8.290 0.079 0.000 0.323 80 G N -2.600 106.277 108.800 0.127 0.000 2.947 80 G HA2 0.455 4.540 3.960 0.209 0.000 0.293 80 G HA3 0.455 4.429 3.960 0.023 0.000 0.293 80 G C -1.708 173.384 174.900 0.320 0.000 1.243 80 G CA -0.909 44.284 45.100 0.155 0.000 0.802 80 G HN -0.710 7.678 8.290 0.164 0.000 0.560 81 W N -2.466 118.828 121.300 -0.010 0.000 4.754 81 W HA 0.229 4.854 4.660 -0.059 0.000 0.168 81 W C -0.239 176.186 176.519 -0.157 0.000 3.340 81 W CA 0.582 57.880 57.345 -0.078 0.000 1.592 81 W CB -0.825 28.577 29.460 -0.098 0.000 1.796 81 W HN -0.092 7.736 8.180 -0.585 0.000 0.674 82 G N -0.232 108.342 108.800 -0.376 0.000 2.784 82 G HA2 -0.017 3.673 3.960 -0.450 0.000 0.208 82 G HA3 -0.017 3.638 3.960 -0.509 0.000 0.208 82 G C -0.869 173.460 174.900 -0.951 0.000 1.120 82 G CA -0.569 44.176 45.100 -0.591 0.000 0.774 82 G HN -0.157 7.654 8.290 -0.798 0.000 0.528 83 Q N 0.978 120.168 119.800 -1.016 0.000 2.432 83 Q HA 0.044 3.992 4.340 -0.654 0.000 0.264 83 Q C -1.986 173.813 176.000 -0.336 0.000 1.035 83 Q CA -1.450 53.942 55.803 -0.684 0.000 0.908 83 Q CB -0.462 27.898 28.738 -0.630 0.000 1.280 83 Q HN -0.513 6.912 8.270 -1.409 0.000 0.455 84 P HA -0.058 4.437 4.420 0.124 0.000 0.271 84 P C -1.190 176.202 177.300 0.153 0.000 1.216 84 P CA -0.086 63.090 63.100 0.126 0.000 0.776 84 P CB 0.800 32.651 31.700 0.251 0.000 0.881 85 H N 3.288 122.338 119.070 -0.034 0.000 2.486 85 H HA 0.063 4.584 4.556 -0.059 0.000 0.287 85 H C 1.096 176.415 175.328 -0.015 0.000 1.010 85 H CA 0.715 56.739 56.048 -0.039 0.000 1.324 85 H CB 1.157 30.896 29.762 -0.039 0.000 1.446 85 H HN 0.651 9.050 8.280 0.199 0.000 0.537 86 G N -1.635 107.242 108.800 0.128 0.000 2.775 86 G HA2 0.059 4.047 3.960 0.048 0.000 0.198 86 G HA3 0.059 4.058 3.960 0.065 0.000 0.198 86 G C -0.312 174.620 174.900 0.054 0.000 1.121 86 G CA 0.234 45.376 45.100 0.069 0.000 0.686 86 G HN 0.228 8.605 8.290 0.145 0.000 0.782 87 G N -0.220 108.622 108.800 0.070 0.000 2.287 87 G HA2 -0.072 3.917 3.960 0.049 0.000 0.303 87 G HA3 -0.072 3.907 3.960 0.032 0.000 0.303 87 G C -0.381 174.558 174.900 0.066 0.000 2.212 87 G CA -0.118 45.014 45.100 0.053 0.000 0.928 87 G HN -0.485 7.861 8.290 0.093 0.000 0.440 88 G N 3.335 112.198 108.800 0.105 0.000 2.740 88 G HA2 -0.248 3.796 3.960 0.139 0.000 0.250 88 G HA3 -0.248 3.665 3.960 -0.079 0.000 0.250 88 G C -0.767 174.282 174.900 0.250 0.000 1.358 88 G CA -0.343 44.807 45.100 0.084 0.000 0.897 88 G HN -0.188 8.172 8.290 0.117 0.000 0.567 89 W N -1.863 119.415 121.300 -0.037 0.000 4.754 89 W HA 0.211 4.845 4.660 -0.043 0.000 0.168 89 W C -0.382 176.119 176.519 -0.030 0.000 3.340 89 W CA 0.358 57.678 57.345 -0.041 0.000 1.592 89 W CB -0.473 28.954 29.460 -0.055 0.000 1.796 89 W HN -0.017 7.801 8.180 -0.603 0.000 0.674 90 G N 0.287 108.988 108.800 -0.164 0.000 3.979 90 G HA2 0.120 4.016 3.960 -0.107 0.000 0.287 90 G HA3 0.120 4.099 3.960 0.031 0.000 0.287 90 G C -0.223 174.405 174.900 -0.454 0.000 1.011 90 G CA -0.000 44.995 45.100 -0.176 0.000 0.818 90 G HN -0.210 7.717 8.290 -0.605 0.000 0.470 91 Q N 0.000 119.295 119.800 -0.842 0.000 0.000 91 Q HA 0.000 3.935 4.340 -0.675 0.000 0.000 91 Q CA 0.000 55.398 55.803 -0.675 0.000 0.000 91 Q CB 0.000 28.313 28.738 -0.709 0.000 0.000 91 Q HN 0.000 7.612 8.270 -1.096 0.000 0.000