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 2v51_1_E DATA FIRST_RESID 70 DATA SEQUENCE RKNVLQLKLQ QRRTREELVS QGIMPPLK 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 70 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 70 R C 0.000 176.300 176.300 -0.000 0.000 0.893 70 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 70 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 71 K N 2.075 122.475 120.400 -0.000 0.000 2.836 71 K HA 0.076 4.396 4.320 -0.000 0.000 0.236 71 K C 1.155 177.755 176.600 -0.000 0.000 1.015 71 K CA 0.763 57.050 56.287 -0.000 0.000 1.194 71 K CB -1.164 31.336 32.500 -0.000 0.000 1.002 71 K HN 0.589 8.839 8.250 -0.000 0.000 0.479 72 N N 0.735 119.435 118.700 -0.000 0.000 2.187 72 N HA -0.185 4.555 4.740 -0.000 0.000 0.194 72 N C 1.572 177.082 175.510 -0.000 0.000 1.002 72 N CA 1.815 54.865 53.050 -0.000 0.000 0.882 72 N CB -0.234 38.253 38.487 -0.000 0.000 1.003 72 N HN 0.309 8.689 8.380 -0.000 0.000 0.443 73 V N 2.022 121.937 119.914 -0.000 0.000 2.282 73 V HA -0.243 3.877 4.120 -0.000 0.000 0.249 73 V C 2.578 178.672 176.094 -0.000 0.000 1.057 73 V CA 1.514 63.814 62.300 -0.000 0.000 1.032 73 V CB -0.686 31.137 31.823 -0.000 0.000 0.645 73 V HN 0.403 8.593 8.190 -0.000 0.000 0.447 74 L N -0.082 121.141 121.223 -0.000 0.000 1.989 74 L HA -0.267 4.073 4.340 -0.000 0.000 0.211 74 L C 2.554 179.424 176.870 -0.000 0.000 1.071 74 L CA 2.564 57.404 54.840 -0.000 0.000 0.749 74 L CB -0.849 41.209 42.059 -0.000 0.000 0.890 74 L HN 0.474 8.704 8.230 -0.000 0.000 0.431 75 Q N -0.602 119.198 119.800 -0.000 0.000 2.112 75 Q HA -0.266 4.074 4.340 -0.000 0.000 0.206 75 Q C 2.449 178.449 176.000 -0.000 0.000 0.987 75 Q CA 2.910 58.713 55.803 -0.000 0.000 0.858 75 Q CB -0.168 28.570 28.738 -0.000 0.000 0.905 75 Q HN 0.615 8.885 8.270 -0.000 0.000 0.420 76 L N 0.055 121.278 121.223 -0.000 0.000 2.046 76 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 76 L C 2.315 179.185 176.870 -0.000 0.000 1.077 76 L CA 2.454 57.294 54.840 -0.000 0.000 0.747 76 L CB -1.358 40.701 42.059 -0.000 0.000 0.896 76 L HN 0.205 8.435 8.230 -0.000 0.000 0.432 77 K N -0.528 119.872 120.400 -0.000 0.000 2.148 77 K HA -0.001 4.319 4.320 -0.000 0.000 0.204 77 K C 2.129 178.729 176.600 -0.000 0.000 1.050 77 K CA 1.165 57.452 56.287 -0.000 0.000 0.942 77 K CB -0.279 32.221 32.500 -0.000 0.000 0.724 77 K HN 0.627 8.877 8.250 -0.000 0.000 0.446 78 L N 0.640 121.863 121.223 -0.000 0.000 2.201 78 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 78 L C 2.319 179.189 176.870 -0.000 0.000 1.105 78 L CA 1.162 56.002 54.840 -0.000 0.000 0.775 78 L CB -0.189 41.870 42.059 -0.000 0.000 0.913 78 L HN 0.212 8.442 8.230 -0.000 0.000 0.440 79 Q N -0.545 119.255 119.800 -0.000 0.000 2.137 79 Q HA -0.176 4.164 4.340 -0.000 0.000 0.198 79 Q C 2.581 178.581 176.000 -0.000 0.000 0.960 79 Q CA 1.593 57.396 55.803 -0.000 0.000 0.847 79 Q CB -0.143 28.595 28.738 -0.000 0.000 0.915 79 Q HN 0.604 8.874 8.270 -0.000 0.000 0.448 80 Q N 1.853 121.653 119.800 -0.000 0.000 2.364 80 Q HA -0.127 4.213 4.340 -0.000 0.000 0.209 80 Q C 0.936 176.936 176.000 -0.000 0.000 0.977 80 Q CA 1.277 57.080 55.803 -0.000 0.000 0.885 80 Q CB -1.006 27.732 28.738 -0.000 0.000 0.941 80 Q HN 0.466 8.736 8.270 -0.000 0.000 0.464 81 R N 0.575 121.075 120.500 -0.000 0.000 2.590 81 R HA 0.279 4.619 4.340 -0.000 0.000 0.274 81 R C -0.523 175.777 176.300 -0.000 0.000 1.061 81 R CA -0.585 55.516 56.100 -0.000 0.000 1.081 81 R CB 0.606 30.906 30.300 -0.000 0.000 0.984 81 R HN 0.354 8.624 8.270 -0.000 0.000 0.448 82 R N 1.334 121.834 120.500 -0.000 0.000 2.615 82 R HA 0.098 4.438 4.340 -0.000 0.000 0.270 82 R C -0.017 176.283 176.300 -0.000 0.000 1.081 82 R CA -0.224 55.876 56.100 -0.000 0.000 1.154 82 R CB 0.715 31.015 30.300 -0.000 0.000 1.063 82 R HN 0.631 8.901 8.270 -0.000 0.000 0.519 83 T N 2.706 117.260 114.554 -0.000 0.000 2.940 83 T HA -0.003 4.347 4.350 -0.000 0.000 0.309 83 T C 1.561 176.261 174.700 -0.000 0.000 1.056 83 T CA -0.067 62.033 62.100 -0.000 0.000 1.137 83 T CB 0.550 69.418 68.868 -0.000 0.000 0.976 83 T HN 0.478 8.718 8.240 -0.000 0.000 0.547 84 R N 2.316 122.816 120.500 -0.000 0.000 2.136 84 R HA -0.203 4.137 4.340 -0.000 0.000 0.242 84 R C 2.258 178.558 176.300 -0.000 0.000 1.131 84 R CA 1.998 58.098 56.100 -0.000 0.000 0.937 84 R CB -0.361 29.939 30.300 -0.000 0.000 0.863 84 R HN 0.760 9.030 8.270 -0.000 0.000 0.435 85 E N 0.765 120.965 120.200 -0.000 0.000 2.086 85 E HA -0.238 4.112 4.350 -0.000 0.000 0.200 85 E C 2.030 178.630 176.600 -0.000 0.000 1.012 85 E CA 1.517 57.917 56.400 -0.000 0.000 0.812 85 E CB -0.176 29.524 29.700 -0.000 0.000 0.743 85 E HN 0.491 8.851 8.360 -0.000 0.000 0.453 86 E N 0.556 120.756 120.200 -0.000 0.000 2.130 86 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 86 E C 2.226 178.826 176.600 -0.000 0.000 0.998 86 E CA 0.913 57.313 56.400 -0.000 0.000 0.806 86 E CB -0.135 29.565 29.700 -0.000 0.000 0.738 86 E HN 0.304 8.664 8.360 -0.000 0.000 0.459 87 L N 0.361 121.584 121.223 -0.000 0.000 2.179 87 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 87 L C 2.445 179.315 176.870 -0.000 0.000 1.096 87 L CA 0.401 55.241 54.840 -0.000 0.000 0.779 87 L CB -0.244 41.815 42.059 -0.000 0.000 0.922 87 L HN 0.048 8.278 8.230 -0.000 0.000 0.443 88 V N -0.468 119.446 119.914 -0.000 0.000 2.261 88 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 88 V C 2.759 178.853 176.094 -0.000 0.000 1.047 88 V CA 2.050 64.350 62.300 -0.000 0.000 1.015 88 V CB -0.534 31.289 31.823 -0.000 0.000 0.642 88 V HN 0.538 8.728 8.190 -0.000 0.000 0.446 89 S N 0.489 116.189 115.700 -0.000 0.000 2.365 89 S HA -0.337 4.133 4.470 -0.000 0.000 0.225 89 S C 2.135 176.735 174.600 -0.000 0.000 1.039 89 S CA 2.638 60.838 58.200 -0.000 0.000 1.033 89 S CB -0.474 62.726 63.200 -0.000 0.000 0.887 89 S HN 0.719 9.029 8.310 -0.000 0.000 0.447 90 Q N 0.117 119.917 119.800 -0.000 0.000 2.500 90 Q HA 0.269 4.609 4.340 -0.000 0.000 0.213 90 Q C 2.021 178.021 176.000 -0.000 0.000 0.974 90 Q CA 1.738 57.541 55.803 -0.000 0.000 0.918 90 Q CB -1.741 26.997 28.738 -0.000 0.000 0.980 90 Q HN 1.795 10.065 8.270 -0.000 0.000 0.505 91 G N -0.920 107.880 108.800 -0.000 0.000 2.159 91 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.256 91 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.256 91 G C 1.007 175.907 174.900 -0.000 0.000 0.977 91 G CA 0.560 45.660 45.100 -0.000 0.000 0.652 91 G HN 0.625 8.915 8.290 -0.000 0.000 0.531 92 I N -0.306 120.264 120.570 -0.000 0.000 2.270 92 I HA 0.183 4.353 4.170 -0.000 0.000 0.239 92 I C 1.747 177.864 176.117 -0.000 0.000 1.080 92 I CA 0.756 62.056 61.300 -0.000 0.000 1.383 92 I CB -0.147 37.853 38.000 -0.000 0.000 1.097 92 I HN 0.164 8.374 8.210 -0.000 0.000 0.420 93 M N 2.775 122.375 119.600 -0.000 0.000 2.188 93 M HA 0.292 4.772 4.480 -0.000 0.000 0.357 93 M C -2.313 173.987 176.300 -0.000 0.000 1.204 93 M CA -1.749 53.551 55.300 -0.000 0.000 1.095 93 M CB 0.860 33.460 32.600 -0.000 0.000 1.604 93 M HN -0.147 8.143 8.290 -0.000 0.000 0.464 94 P HA 0.218 4.638 4.420 -0.000 0.000 0.275 94 P C -2.250 175.050 177.300 -0.000 0.000 1.228 94 P CA -0.902 62.198 63.100 -0.000 0.000 0.786 94 P CB -0.068 31.631 31.700 -0.000 0.000 0.927 95 P HA -0.082 4.338 4.420 -0.000 0.000 0.211 95 P C 0.588 177.888 177.300 -0.000 0.000 1.179 95 P CA 1.489 64.589 63.100 -0.000 0.000 0.910 95 P CB -0.567 31.133 31.700 -0.000 0.000 0.785 96 L N -4.437 116.786 121.223 -0.000 0.000 1.461 96 L HA 0.408 4.748 4.340 -0.000 0.000 0.556 96 L C 0.179 177.049 176.870 -0.000 0.000 0.999 96 L CA -0.414 54.426 54.840 -0.000 0.000 1.191 96 L CB -2.920 39.139 42.059 -0.000 0.000 2.044 96 L HN 0.483 8.713 8.230 -0.000 0.000 1.087 97 K N 0.000 120.400 120.400 -0.000 0.000 2.780 97 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 97 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 97 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 97 K HN 0.000 8.250 8.250 -0.000 0.000 0.543