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 2jo4_1_D DATA FIRST_RESID 68 DATA SEQUENCE AKAAAAAIKA IAAIIKAGGY 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 68 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 68 A C 0.000 177.584 177.584 -0.000 0.000 1.274 68 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 68 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 69 K N 0.328 120.728 120.400 0.000 0.000 2.020 69 K HA -0.285 4.036 4.320 0.001 0.000 0.212 69 K C 1.751 178.351 176.600 0.001 0.000 1.050 69 K CA 2.232 58.519 56.287 0.001 0.000 0.929 69 K CB -0.130 32.370 32.500 0.001 0.000 0.714 69 K HN 0.130 8.380 8.250 0.000 0.000 0.443 70 A N -1.503 121.318 122.820 0.001 0.000 1.958 70 A HA -0.237 4.084 4.320 0.002 0.000 0.221 70 A C 1.902 179.486 177.584 0.000 0.000 1.178 70 A CA 2.656 54.694 52.037 0.001 0.000 0.642 70 A CB -0.780 18.220 19.000 0.000 0.000 0.816 70 A HN 0.220 8.370 8.150 0.001 0.000 0.453 71 A N -3.591 119.229 122.820 -0.001 0.000 2.238 71 A HA -0.032 4.286 4.320 -0.002 0.000 0.208 71 A C 0.017 177.600 177.584 -0.001 0.000 1.177 71 A CA 0.888 52.924 52.037 -0.002 0.000 0.804 71 A CB -0.928 18.070 19.000 -0.002 0.000 0.823 71 A HN -0.387 7.580 8.150 -0.000 0.183 0.482 72 A N -1.009 121.811 122.820 0.000 0.000 1.963 72 A HA 0.056 4.377 4.320 0.001 0.000 0.211 72 A C 1.358 178.943 177.584 0.002 0.000 1.380 72 A CA 1.182 53.220 52.037 0.001 0.000 0.690 72 A CB 0.396 19.397 19.000 0.001 0.000 1.060 72 A HN -0.149 7.819 8.150 0.001 0.183 0.498 73 A N -0.946 121.876 122.820 0.003 0.000 1.948 73 A HA -0.314 4.009 4.320 0.005 0.000 0.220 73 A C 2.018 179.606 177.584 0.006 0.000 1.177 73 A CA 3.021 55.061 52.037 0.005 0.000 0.636 73 A CB -0.599 18.404 19.000 0.004 0.000 0.815 73 A HN -0.120 8.031 8.150 0.002 0.000 0.449 74 A N -2.344 120.479 122.820 0.005 0.000 1.898 74 A HA -0.140 4.185 4.320 0.009 0.000 0.214 74 A C 1.935 179.523 177.584 0.005 0.000 1.183 74 A CA 2.739 54.779 52.037 0.006 0.000 0.622 74 A CB -0.446 18.556 19.000 0.003 0.000 0.824 74 A HN 0.056 8.182 8.150 0.003 0.026 0.444 75 I N -1.229 119.342 120.570 0.002 0.000 2.252 75 I HA -0.440 3.728 4.170 -0.003 0.000 0.245 75 I C 2.094 178.213 176.117 0.005 0.000 1.102 75 I CA 1.795 63.095 61.300 -0.000 0.000 1.385 75 I CB -1.219 36.780 38.000 -0.002 0.000 1.064 75 I HN -0.552 7.659 8.210 0.001 0.000 0.414 76 K N -0.877 119.526 120.400 0.006 0.000 2.217 76 K HA -0.271 4.053 4.320 0.008 0.000 0.202 76 K C 1.606 178.214 176.600 0.013 0.000 1.051 76 K CA 2.921 59.213 56.287 0.009 0.000 0.952 76 K CB -0.274 32.230 32.500 0.007 0.000 0.736 76 K HN 0.475 8.621 8.250 0.005 0.107 0.453 77 A N -0.529 122.300 122.820 0.015 0.000 1.841 77 A HA -0.184 4.149 4.320 0.022 0.000 0.216 77 A C 1.380 178.983 177.584 0.031 0.000 1.199 77 A CA 2.548 54.598 52.037 0.022 0.000 0.621 77 A CB -0.236 18.777 19.000 0.022 0.000 0.835 77 A HN -0.721 7.436 8.150 0.012 0.000 0.445 78 I N -1.494 119.093 120.570 0.028 0.000 2.315 78 I HA -0.429 3.781 4.170 0.066 0.000 0.248 78 I C 1.405 177.542 176.117 0.033 0.000 1.117 78 I CA 2.734 64.056 61.300 0.037 0.000 1.404 78 I CB 0.136 38.144 38.000 0.013 0.000 1.071 78 I HN -0.247 7.911 8.210 0.019 0.064 0.419 79 A N -2.622 120.208 122.820 0.017 0.000 2.168 79 A HA -0.167 4.159 4.320 0.011 0.000 0.215 79 A C 1.238 178.839 177.584 0.028 0.000 1.152 79 A CA 2.492 54.538 52.037 0.015 0.000 0.716 79 A CB -0.913 18.090 19.000 0.005 0.000 0.794 79 A HN 0.626 8.669 8.150 0.012 0.114 0.465 80 A N -0.959 121.881 122.820 0.033 0.000 1.973 80 A HA 0.047 4.386 4.320 0.030 0.000 0.210 80 A C 1.665 179.278 177.584 0.047 0.000 1.200 80 A CA 1.947 54.004 52.037 0.034 0.000 0.707 80 A CB 0.273 19.288 19.000 0.024 0.000 0.862 80 A HN -0.530 7.569 8.150 0.033 0.071 0.461 81 I N -0.254 120.354 120.570 0.063 0.000 2.546 81 I HA -0.503 3.700 4.170 0.055 0.000 0.255 81 I C 1.792 177.998 176.117 0.148 0.000 1.163 81 I CA 4.084 65.435 61.300 0.084 0.000 1.457 81 I CB -0.005 38.049 38.000 0.090 0.000 1.092 81 I HN 0.244 8.489 8.210 0.058 0.000 0.434 82 I N 0.002 120.678 120.570 0.178 0.000 2.163 82 I HA -0.593 3.910 4.170 0.555 0.000 0.240 82 I C 1.440 177.659 176.117 0.170 0.000 1.081 82 I CA 4.479 65.935 61.300 0.260 0.000 1.353 82 I CB -0.424 37.648 38.000 0.120 0.000 1.054 82 I HN 0.662 8.830 8.210 0.121 0.115 0.407 83 K N -0.577 119.878 120.400 0.092 0.000 2.113 83 K HA -0.346 4.009 4.320 0.059 0.000 0.208 83 K C 1.450 178.077 176.600 0.045 0.000 1.047 83 K CA 2.758 59.080 56.287 0.059 0.000 0.928 83 K CB -0.347 32.176 32.500 0.039 0.000 0.716 83 K HN -0.305 7.992 8.250 0.078 0.000 0.446 84 A N -3.245 119.599 122.820 0.041 0.000 1.911 84 A HA 0.150 4.476 4.320 0.011 0.000 0.212 84 A C 1.967 179.546 177.584 -0.007 0.000 1.189 84 A CA 1.688 53.734 52.037 0.015 0.000 0.639 84 A CB 0.194 19.201 19.000 0.012 0.000 0.839 84 A HN -0.580 7.501 8.150 0.054 0.101 0.449 85 G N -2.719 106.070 108.800 -0.018 0.000 2.422 85 G HA2 -0.188 3.685 3.960 -0.144 0.000 0.218 85 G HA3 -0.188 3.684 3.960 -0.222 -0.045 0.218 85 G C 0.826 175.647 174.900 -0.133 0.000 1.140 85 G CA 0.333 45.356 45.100 -0.128 0.000 0.775 85 G HN -0.049 8.140 8.290 0.028 0.118 0.545 86 G N 0.169 108.958 108.800 -0.018 0.000 2.198 86 G HA2 -0.353 3.635 3.960 0.048 0.000 0.257 86 G HA3 -0.353 3.599 3.960 -0.013 0.000 0.257 86 G C 0.045 174.981 174.900 0.060 0.000 1.042 86 G CA 0.109 45.219 45.100 0.016 0.000 0.791 86 G HN -0.579 7.704 8.290 0.039 0.031 0.502 87 Y N 0.000 120.300 120.300 -0.000 0.000 0.000 87 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 87 Y CA 0.000 58.100 58.100 -0.000 0.000 0.000 87 Y CB 0.000 38.460 38.460 -0.000 0.000 0.000 87 Y HN 0.000 8.438 8.280 0.263 0.000 0.000