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 1jlo_5_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 4.362 4.556 -0.324 0.000 0.296 1 H C 0.000 175.161 175.328 -0.278 0.000 0.993 1 H CA 0.000 55.903 56.048 -0.242 0.000 1.023 1 H CB 0.000 29.651 29.762 -0.185 0.000 1.292 5 c N 2.043 120.656 118.600 0.021 0.000 2.135 5 c HA 0.337 5.095 4.570 -0.030 -0.206 0.345 5 c C -0.802 173.254 174.090 -0.056 0.000 1.067 5 c CA -1.660 54.660 56.329 -0.015 0.000 1.517 5 c CB -1.678 40.834 42.510 0.003 0.000 1.923 5 c HN -0.121 8.133 8.230 0.041 0.000 0.466 6 L N 5.791 126.928 121.223 -0.144 0.000 2.307 6 L HA 0.355 4.535 4.340 -0.267 0.000 0.284 6 L C -0.778 175.850 176.870 -0.402 0.000 1.023 6 L CA -1.049 53.572 54.840 -0.364 0.000 0.810 6 L CB 2.181 43.909 42.059 -0.552 0.000 1.231 6 L HN -0.215 7.938 8.230 -0.128 0.000 0.423 7 Y N 5.160 125.474 120.300 0.023 0.000 4.409 7 Y HA -0.398 4.161 4.550 0.015 0.000 0.228 7 Y C 0.466 176.371 175.900 0.009 0.000 1.108 7 Y CA -0.225 57.882 58.100 0.013 0.000 1.955 7 Y CB -3.009 35.455 38.460 0.007 0.000 1.615 7 Y HN 0.763 8.899 8.280 -0.241 0.000 0.665 8 G N -4.582 104.261 108.800 0.071 0.000 2.267 8 G HA2 -0.452 3.525 3.960 0.029 0.000 0.257 8 G HA3 -0.452 3.541 3.960 0.055 0.000 0.257 8 G C -0.681 174.236 174.900 0.028 0.000 0.998 8 G CA 0.173 45.300 45.100 0.045 0.000 0.620 8 G HN 0.342 8.550 8.290 0.019 0.093 0.529 9 K N -0.264 120.153 120.400 0.029 0.000 2.267 9 K HA 0.368 4.697 4.320 0.015 0.000 0.246 9 K C -1.604 174.985 176.600 -0.019 0.000 0.954 9 K CA -2.140 54.160 56.287 0.022 0.000 0.824 9 K CB 3.294 35.830 32.500 0.061 0.000 1.167 9 K HN -0.495 7.621 8.250 0.053 0.166 0.431 10 c N 4.300 122.885 118.600 -0.026 0.000 2.289 10 c HA 0.181 4.720 4.570 -0.050 0.000 0.340 10 c C 0.228 174.263 174.090 -0.093 0.000 1.152 10 c CA -1.070 55.228 56.329 -0.051 0.000 1.650 10 c CB -2.501 39.989 42.510 -0.033 0.000 2.203 10 c HN 0.697 8.922 8.230 -0.009 0.000 0.511 11 R N 7.616 128.021 120.500 -0.157 0.000 2.540 11 R HA 0.346 4.553 4.340 -0.222 0.000 0.287 11 R C -0.251 175.842 176.300 -0.345 0.000 0.980 11 R CA -1.983 53.946 56.100 -0.286 0.000 0.966 11 R CB 1.395 31.438 30.300 -0.427 0.000 1.106 11 R HN -0.255 7.931 8.270 -0.140 0.000 0.480 12 R N 2.732 123.023 120.500 -0.348 0.000 4.390 12 R HA 0.140 4.383 4.340 -0.161 0.000 0.229 12 R C -1.182 175.001 176.300 -0.195 0.000 1.674 12 R CA -0.397 55.571 56.100 -0.220 0.000 1.526 12 R CB -1.684 28.531 30.300 -0.141 0.000 1.418 12 R HN 0.433 8.534 8.270 -0.281 0.000 0.790 16 c N 1.304 119.869 118.600 -0.058 0.000 2.780 16 c HA 0.225 4.791 4.570 -0.006 0.000 0.287 16 c C 1.049 175.120 174.090 -0.032 0.000 1.288 16 c CA -2.113 54.173 56.329 -0.071 0.000 1.713 16 c CB -1.630 40.759 42.510 -0.202 0.000 1.955 16 c HN -0.029 8.158 8.230 -0.072 0.000 0.613 17 S N 1.610 117.300 115.700 -0.017 0.000 2.441 17 S HA -0.318 4.145 4.470 -0.013 0.000 0.242 17 S C -0.284 174.320 174.600 0.008 0.000 1.018 17 S CA 2.408 60.605 58.200 -0.005 0.000 0.988 17 S CB -0.079 63.120 63.200 -0.002 0.000 0.778 17 S HN 0.379 8.616 8.310 -0.014 0.065 0.498 18 S N -2.117 113.596 115.700 0.022 0.000 2.588 18 S HA 0.129 4.612 4.470 0.022 0.000 0.245 18 S C -0.485 174.141 174.600 0.044 0.000 1.021 18 S CA -1.195 57.024 58.200 0.031 0.000 1.006 18 S CB 0.352 63.574 63.200 0.036 0.000 0.830 18 S HN -0.694 7.549 8.310 0.026 0.083 0.468 19 A N 2.154 124.996 122.820 0.037 0.000 2.366 19 A HA 0.090 4.443 4.320 0.055 0.000 0.249 19 A C 0.186 177.783 177.584 0.021 0.000 1.084 19 A CA 0.267 52.326 52.037 0.037 0.000 0.794 19 A CB 0.839 19.855 19.000 0.026 0.000 1.034 19 A HN -0.441 7.592 8.150 0.019 0.128 0.491 20 S N 1.440 117.154 115.700 0.022 0.000 2.421 20 S HA -0.155 4.323 4.470 0.014 0.000 0.224 20 S C 1.732 176.338 174.600 0.010 0.000 1.035 20 S CA 2.324 60.533 58.200 0.016 0.000 0.953 20 S CB -0.048 63.162 63.200 0.018 0.000 0.810 20 S HN 0.359 8.687 8.310 0.030 0.000 0.497 21 c N 0.389 118.995 118.600 0.010 0.000 2.401 21 c HA -0.085 4.489 4.570 0.007 0.000 0.286 21 c C 1.791 175.880 174.090 -0.001 0.000 1.332 21 c CA 1.042 57.373 56.329 0.005 0.000 1.795 21 c CB -2.464 40.049 42.510 0.004 0.000 1.922 21 c HN -0.329 7.909 8.230 0.014 0.000 0.520 22 c N -0.567 118.031 118.600 -0.004 0.000 2.446 22 c HA -0.127 4.435 4.570 -0.014 0.000 0.279 22 c C 1.745 175.833 174.090 -0.004 0.000 1.366 22 c CA 1.766 58.089 56.329 -0.009 0.000 1.763 22 c CB -1.831 40.671 42.510 -0.013 0.000 1.929 22 c HN 0.201 8.345 8.230 0.001 0.087 0.509 23 Q N -1.819 117.981 119.800 0.001 0.000 2.172 23 Q HA -0.113 4.227 4.340 0.001 0.000 0.200 23 Q C 0.455 176.456 176.000 0.002 0.000 0.964 23 Q CA 1.261 57.065 55.803 0.002 0.000 0.855 23 Q CB 0.228 28.969 28.738 0.005 0.000 0.918 23 Q HN -0.072 8.095 8.270 0.003 0.105 0.444 24 R N 0.000 120.501 120.500 0.002 0.000 2.786 24 R HA 0.000 4.341 4.340 0.002 0.000 0.208 24 R CA 0.000 56.102 56.100 0.003 0.000 0.921 24 R CB 0.000 30.303 30.300 0.004 0.000 0.687 24 R HN 0.000 8.271 8.270 0.002 0.000 0.535