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 1as5_14_A DATA FIRST_RESID 1 DATA SEQUENCE HXXccLYGKc RRYXGcSSAS ccQR 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 1 H HA 0.000 4.579 4.556 0.038 0.000 0.296 1 H C 0.000 175.368 175.328 0.067 0.000 0.993 1 H CA 0.000 56.107 56.048 0.099 0.000 1.023 1 H CB 0.000 29.882 29.762 0.200 0.000 1.292 5 c N 3.011 121.626 118.600 0.025 0.000 2.697 5 c HA 0.198 4.778 4.570 0.017 0.000 0.267 5 c C -0.576 173.514 174.090 0.000 0.000 1.278 5 c CA 0.110 56.448 56.329 0.015 0.000 1.708 5 c CB -1.034 41.487 42.510 0.020 0.000 1.860 5 c HN 0.294 8.555 8.230 0.051 0.000 0.589 6 L N -2.168 119.053 121.223 -0.003 0.000 2.399 6 L HA 0.054 4.354 4.340 -0.067 0.000 0.266 6 L C -0.065 176.858 176.870 0.088 0.000 1.114 6 L CA -0.299 54.531 54.840 -0.017 0.000 0.804 6 L CB 0.671 42.716 42.059 -0.025 0.000 1.146 6 L HN -0.623 7.508 8.230 -0.010 0.093 0.451 7 Y N 1.284 121.560 120.300 -0.041 0.000 4.893 7 Y HA -0.397 4.135 4.550 -0.030 0.000 0.257 7 Y C 0.548 176.429 175.900 -0.031 0.000 0.958 7 Y CA 0.413 58.490 58.100 -0.037 0.000 1.897 7 Y CB -1.205 37.227 38.460 -0.046 0.000 1.352 7 Y HN 0.445 8.601 8.280 -0.207 0.000 0.499 8 G N -2.735 106.113 108.800 0.080 0.000 2.162 8 G HA2 -0.480 3.494 3.960 0.023 0.000 0.260 8 G HA3 -0.480 3.502 3.960 0.036 0.000 0.260 8 G C -0.587 174.335 174.900 0.036 0.000 0.976 8 G CA 0.023 45.148 45.100 0.042 0.000 0.655 8 G HN 0.375 8.543 8.290 0.070 0.164 0.533 9 K N 0.743 121.166 120.400 0.039 0.000 2.413 9 K HA 0.294 4.619 4.320 0.008 0.000 0.257 9 K C -1.446 175.154 176.600 -0.002 0.000 0.946 9 K CA -1.190 55.103 56.287 0.010 0.000 0.823 9 K CB 1.496 33.993 32.500 -0.004 0.000 1.109 9 K HN -0.335 7.889 8.250 0.071 0.069 0.427 10 c N 5.056 123.655 118.600 -0.002 0.000 2.657 10 c HA 0.014 4.585 4.570 0.002 0.000 0.404 10 c C 0.776 174.854 174.090 -0.020 0.000 1.291 10 c CA -0.754 55.574 56.329 -0.001 0.000 2.218 10 c CB 1.068 43.587 42.510 0.015 0.000 2.687 10 c HN 0.427 8.659 8.230 0.004 0.000 0.634 11 R N 4.157 124.639 120.500 -0.030 0.000 2.255 11 R HA 0.220 4.504 4.340 -0.092 0.000 0.326 11 R C -0.127 176.244 176.300 0.118 0.000 0.986 11 R CA -2.227 53.842 56.100 -0.052 0.000 0.847 11 R CB -0.380 29.721 30.300 -0.332 0.000 1.111 11 R HN 0.099 8.342 8.270 -0.045 0.000 0.452 12 R N 5.607 126.170 120.500 0.104 0.000 3.657 12 R HA 0.084 4.512 4.340 0.146 0.000 0.220 12 R C -1.419 175.001 176.300 0.199 0.000 1.548 12 R CA -0.118 56.061 56.100 0.131 0.000 1.465 12 R CB -1.621 28.718 30.300 0.065 0.000 1.330 12 R HN 0.440 8.738 8.270 0.047 0.000 0.707 16 c N 0.238 118.730 118.600 -0.179 0.000 2.467 16 c HA -0.051 4.555 4.570 0.060 0.000 0.279 16 c C 0.598 174.699 174.090 0.018 0.000 1.347 16 c CA -0.141 56.197 56.329 0.014 0.000 1.748 16 c CB 0.214 42.828 42.510 0.172 0.000 1.977 16 c HN 0.111 8.227 8.230 -0.190 0.000 0.501 17 S N -0.729 114.971 115.700 -0.001 0.000 2.515 17 S HA -0.181 4.314 4.470 0.041 0.000 0.231 17 S C 0.425 175.038 174.600 0.020 0.000 0.987 17 S CA 1.314 59.526 58.200 0.019 0.000 0.936 17 S CB -0.093 63.112 63.200 0.008 0.000 0.766 17 S HN 0.571 8.797 8.310 -0.031 0.065 0.528 18 S N 1.365 117.074 115.700 0.015 0.000 2.481 18 S HA -0.073 4.405 4.470 0.013 0.000 0.231 18 S C -0.180 174.433 174.600 0.022 0.000 0.996 18 S CA 1.575 59.784 58.200 0.015 0.000 0.942 18 S CB 0.180 63.386 63.200 0.009 0.000 0.768 18 S HN -0.895 7.297 8.310 0.012 0.125 0.520 19 A N 2.556 125.395 122.820 0.032 0.000 2.752 19 A HA -0.011 4.327 4.320 0.031 0.000 0.292 19 A C -0.070 177.532 177.584 0.030 0.000 1.597 19 A CA 0.089 52.148 52.037 0.036 0.000 1.241 19 A CB -1.382 17.652 19.000 0.057 0.000 1.061 19 A HN -0.039 8.095 8.150 0.035 0.037 0.576 20 S N 2.755 118.469 115.700 0.022 0.000 2.653 20 S HA -0.206 4.275 4.470 0.018 0.000 0.233 20 S C 0.807 175.416 174.600 0.016 0.000 0.970 20 S CA 0.085 58.295 58.200 0.017 0.000 0.947 20 S CB -0.443 62.765 63.200 0.013 0.000 0.771 20 S HN 0.151 8.384 8.310 0.021 0.089 0.538 21 c N -0.879 117.732 118.600 0.018 0.000 2.406 21 c HA -0.243 4.336 4.570 0.014 0.000 0.277 21 c C 0.531 174.632 174.090 0.018 0.000 1.158 21 c CA 1.557 57.897 56.329 0.018 0.000 1.857 21 c CB -1.518 41.007 42.510 0.025 0.000 2.175 21 c HN -0.053 8.144 8.230 0.020 0.045 0.482 22 c N -2.624 115.989 118.600 0.020 0.000 2.877 22 c HA 0.191 4.771 4.570 0.017 0.000 0.273 22 c C -0.586 173.513 174.090 0.015 0.000 1.717 22 c CA -0.272 56.068 56.329 0.019 0.000 1.786 22 c CB 0.679 43.205 42.510 0.027 0.000 1.687 22 c HN -0.285 7.816 8.230 0.023 0.143 0.748 23 Q N 0.196 120.005 119.800 0.015 0.000 2.961 23 Q HA -0.289 4.058 4.340 0.011 0.000 0.387 23 Q C -0.383 175.622 176.000 0.009 0.000 1.356 23 Q CA 1.816 57.626 55.803 0.012 0.000 0.898 23 Q CB 0.268 29.013 28.738 0.012 0.000 1.315 23 Q HN -0.000 8.281 8.270 0.018 0.000 0.580 24 R N 0.000 120.505 120.500 0.008 0.000 2.786 24 R HA 0.000 4.344 4.340 0.006 0.000 0.208 24 R CA 0.000 56.104 56.100 0.006 0.000 0.921 24 R CB 0.000 30.303 30.300 0.006 0.000 0.687 24 R HN 0.000 8.275 8.270 0.008 0.000 0.535