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 1oei_5_A DATA FIRST_RESID 61 DATA SEQUENCE HGGGWGQPHG GGWGQPHGGG WGQP 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 61 H HA 0.000 4.654 4.556 0.163 0.000 0.296 61 H C 0.000 175.435 175.328 0.178 0.000 0.993 61 H CA 0.000 56.135 56.048 0.145 0.000 1.023 61 H CB 0.000 29.821 29.762 0.098 0.000 1.292 62 G N -1.229 107.087 108.800 -0.806 0.000 3.987 62 G HA2 -0.122 3.956 3.960 0.197 0.000 0.220 62 G HA3 -0.122 3.725 3.960 -0.187 0.000 0.220 62 G C -1.071 173.627 174.900 -0.337 0.000 0.871 62 G CA 0.360 45.312 45.100 -0.247 0.000 0.881 62 G HN 0.412 7.063 8.290 -2.733 0.000 0.674 63 G N -1.084 107.133 108.800 -0.972 0.000 3.655 63 G HA2 -0.132 2.609 3.960 -2.032 0.000 0.219 63 G HA3 -0.132 3.404 3.960 -0.706 0.000 0.219 63 G C -0.537 173.811 174.900 -0.921 0.000 0.933 63 G CA -0.050 44.347 45.100 -1.173 0.000 0.856 63 G HN -0.344 7.026 8.290 -1.533 0.000 0.523 64 G N -1.422 107.014 108.800 -0.607 0.000 2.148 64 G HA2 -0.219 3.644 3.960 -0.161 0.000 0.120 64 G HA3 -0.219 3.797 3.960 0.093 0.000 0.120 64 G C -1.396 173.508 174.900 0.008 0.000 1.034 64 G CA -0.255 44.771 45.100 -0.124 0.000 0.710 64 G HN -0.027 7.848 8.290 -0.693 0.000 0.495 65 W N -0.830 120.548 121.300 0.130 0.000 3.060 65 W HA 0.449 5.152 4.660 0.072 0.000 0.637 65 W C -0.439 176.133 176.519 0.089 0.000 2.147 65 W CA -2.745 54.651 57.345 0.084 0.000 0.947 65 W CB -1.570 27.923 29.460 0.055 0.000 3.135 65 W HN -0.701 7.458 8.180 -0.036 0.000 0.663 66 G N -1.321 107.700 108.800 0.369 0.000 2.880 66 G HA2 -0.070 3.955 3.960 0.108 0.000 0.209 66 G HA3 -0.070 4.001 3.960 0.185 0.000 0.209 66 G C 0.502 175.533 174.900 0.219 0.000 1.157 66 G CA 0.411 45.632 45.100 0.201 0.000 0.779 66 G HN 0.046 8.512 8.290 0.293 0.000 0.539 67 Q N -0.531 119.456 119.800 0.312 0.000 1.990 67 Q HA 0.013 4.475 4.340 0.204 0.000 0.200 67 Q C -0.999 175.192 176.000 0.318 0.000 0.980 67 Q CA 1.950 57.927 55.803 0.290 0.000 0.832 67 Q CB -2.163 26.778 28.738 0.339 0.000 0.897 67 Q HN 0.217 8.736 8.270 0.512 0.059 0.427 68 P HA -0.071 4.715 4.420 0.316 -0.176 0.272 68 P C 0.419 177.912 177.300 0.322 0.000 1.240 68 P CA 0.012 63.312 63.100 0.335 0.000 0.791 68 P CB 0.694 32.603 31.700 0.349 0.000 0.978 69 H N 0.748 119.906 119.070 0.148 0.000 4.793 69 H HA -0.633 4.008 4.556 0.055 -0.052 0.067 69 H C 1.316 176.671 175.328 0.045 0.000 0.575 69 H CA 2.088 58.178 56.048 0.070 0.000 1.074 69 H CB -0.338 29.445 29.762 0.035 0.000 0.820 69 H HN 0.152 8.539 8.280 0.236 0.035 0.816 70 G N -2.655 106.283 108.800 0.230 0.000 2.212 70 G HA2 -0.417 3.867 3.960 0.377 0.000 0.267 70 G HA3 -0.417 3.779 3.960 0.193 -0.120 0.267 70 G C -0.244 174.751 174.900 0.159 0.000 1.002 70 G CA 0.917 46.164 45.100 0.245 0.000 0.729 70 G HN 0.109 8.490 8.290 0.239 0.053 0.517 71 G N -4.154 104.453 108.800 -0.321 0.000 2.296 71 G HA2 -0.213 2.934 3.960 -1.356 0.000 0.188 71 G HA3 -0.213 3.371 3.960 -0.628 0.000 0.188 71 G C -0.200 173.876 174.900 -1.373 0.000 1.000 71 G CA -0.328 44.186 45.100 -0.977 0.000 0.672 71 G HN -0.200 7.889 8.290 -0.243 0.056 0.483 72 G N -1.936 106.304 108.800 -0.934 0.000 2.173 72 G HA2 -0.229 3.531 3.960 -0.334 0.000 0.142 72 G HA3 -0.229 3.773 3.960 0.069 0.000 0.142 72 G C -0.903 173.884 174.900 -0.189 0.000 1.019 72 G CA -0.261 44.634 45.100 -0.342 0.000 0.699 72 G HN -0.077 7.819 8.290 -0.658 0.000 0.495 73 W N -2.443 118.930 121.300 0.123 0.000 4.453 73 W HA 0.416 5.118 4.660 0.071 0.000 0.231 73 W C -0.642 175.928 176.519 0.085 0.000 3.360 73 W CA -0.054 57.342 57.345 0.084 0.000 1.355 73 W CB -0.517 28.985 29.460 0.071 0.000 2.076 73 W HN -0.879 6.825 8.180 -0.794 0.000 0.376 74 G N -1.443 107.675 108.800 0.529 0.000 3.126 74 G HA2 0.025 4.093 3.960 0.181 0.000 0.224 74 G HA3 0.025 4.116 3.960 0.219 0.000 0.224 74 G C 0.400 175.458 174.900 0.263 0.000 1.142 74 G CA -0.871 44.395 45.100 0.276 0.000 0.759 74 G HN 0.049 8.748 8.290 0.681 0.000 0.550 75 Q N -0.974 119.064 119.800 0.398 0.000 2.204 75 Q HA 0.202 4.701 4.340 0.264 0.000 0.198 75 Q C -0.965 175.181 176.000 0.244 0.000 0.946 75 Q CA 0.790 56.789 55.803 0.326 0.000 0.859 75 Q CB -1.599 27.398 28.738 0.431 0.000 0.946 75 Q HN 0.299 8.893 8.270 0.629 0.054 0.474 76 P HA 0.054 4.594 4.420 0.046 -0.091 0.293 76 P C 0.023 177.401 177.300 0.129 0.000 1.298 76 P CA -0.633 62.498 63.100 0.051 0.000 0.757 76 P CB 1.139 32.722 31.700 -0.196 0.000 1.262 77 H N -1.499 117.550 119.070 -0.035 0.000 4.702 77 H HA -0.598 3.952 4.556 -0.082 -0.043 0.069 77 H C 1.259 176.557 175.328 -0.050 0.000 0.593 77 H CA 1.370 57.385 56.048 -0.054 0.000 1.050 77 H CB -0.463 29.267 29.762 -0.055 0.000 0.788 77 H HN -0.044 8.252 8.280 0.056 0.018 0.820 78 G N -1.865 106.805 108.800 -0.218 0.000 2.212 78 G HA2 -0.414 3.648 3.960 0.170 0.000 0.267 78 G HA3 -0.414 3.517 3.960 -0.049 0.000 0.267 78 G C -0.299 174.477 174.900 -0.207 0.000 1.002 78 G CA 0.832 45.891 45.100 -0.068 0.000 0.729 78 G HN 0.058 8.232 8.290 -0.108 0.051 0.517 79 G N -3.936 104.362 108.800 -0.836 0.000 2.421 79 G HA2 -0.187 2.671 3.960 -1.837 0.000 0.188 79 G HA3 -0.187 3.245 3.960 -0.881 0.000 0.188 79 G C -0.253 173.796 174.900 -1.419 0.000 1.001 79 G CA -0.333 43.987 45.100 -1.300 0.000 0.693 79 G HN -0.700 6.830 8.290 -1.188 0.048 0.479 80 G N -1.708 106.517 108.800 -0.959 0.000 2.164 80 G HA2 -0.231 3.557 3.960 -0.286 0.000 0.154 80 G HA3 -0.231 3.755 3.960 0.043 0.000 0.154 80 G C -0.860 173.933 174.900 -0.179 0.000 1.014 80 G CA -0.294 44.619 45.100 -0.312 0.000 0.683 80 G HN -0.210 7.588 8.290 -0.820 0.000 0.500 81 W N -1.662 119.669 121.300 0.052 0.000 4.444 81 W HA 0.347 5.011 4.660 0.007 0.000 0.596 81 W C 0.070 176.581 176.519 -0.014 0.000 3.433 81 W CA 0.656 58.005 57.345 0.006 0.000 1.153 81 W CB -0.330 29.124 29.460 -0.011 0.000 2.151 81 W HN -0.595 7.167 8.180 -0.698 0.000 0.363 82 G N -1.069 107.967 108.800 0.393 0.000 3.126 82 G HA2 0.034 4.019 3.960 0.042 0.000 0.224 82 G HA3 0.034 4.056 3.960 0.104 0.000 0.224 82 G C -0.009 174.960 174.900 0.115 0.000 1.142 82 G CA 0.039 45.224 45.100 0.142 0.000 0.759 82 G HN -0.284 8.283 8.290 0.462 0.000 0.550 83 Q N -0.135 119.819 119.800 0.258 0.000 2.250 83 Q HA 0.228 4.601 4.340 0.055 0.000 0.200 83 Q C -0.939 175.108 176.000 0.078 0.000 0.941 83 Q CA 0.549 56.446 55.803 0.155 0.000 0.872 83 Q CB -1.233 27.666 28.738 0.269 0.000 0.965 83 Q HN 0.532 9.029 8.270 0.510 0.080 0.480 84 P HA 0.000 4.434 4.420 -0.049 -0.043 0.216 84 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 84 P CB 0.000 31.704 31.700 0.007 0.000 0.726