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 1m06_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKKARRSPSR RKGARLWYVG GSQF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 0.337 120.739 120.400 0.003 0.000 2.172 2 K HA 0.257 4.577 4.320 0.000 0.000 0.203 2 K C 1.508 178.111 176.600 0.004 0.000 1.040 2 K CA 0.644 56.933 56.287 0.003 0.000 0.974 2 K CB 0.251 32.753 32.500 0.003 0.000 0.857 2 K HN 0.203 nan 8.250 nan 0.000 0.464 3 K N 1.106 121.509 120.400 0.005 0.000 2.097 3 K HA 0.008 4.328 4.320 0.000 0.000 0.205 3 K C 2.159 178.763 176.600 0.007 0.000 1.050 3 K CA 1.097 57.388 56.287 0.007 0.000 0.938 3 K CB -0.135 32.369 32.500 0.007 0.000 0.718 3 K HN 0.134 nan 8.250 nan 0.000 0.442 4 A N 1.547 124.371 122.820 0.006 0.000 2.139 4 A HA -0.187 4.133 4.320 0.000 0.000 0.221 4 A C 1.868 179.455 177.584 0.005 0.000 1.159 4 A CA 1.313 53.354 52.037 0.006 0.000 0.662 4 A CB -0.332 18.671 19.000 0.005 0.000 0.796 4 A HN 0.239 nan 8.150 nan 0.000 0.463 5 R N -0.548 119.955 120.500 0.004 0.000 2.173 5 R HA 0.038 4.378 4.340 0.000 0.000 0.208 5 R C 0.289 176.591 176.300 0.004 0.000 1.035 5 R CA 0.532 56.634 56.100 0.003 0.000 1.004 5 R CB 0.074 30.375 30.300 0.002 0.000 0.917 5 R HN 0.626 nan 8.270 nan 0.000 0.462 6 R N 0.815 121.318 120.500 0.005 0.000 2.295 6 R HA 0.309 4.649 4.340 0.000 0.000 0.324 6 R C -0.588 175.718 176.300 0.010 0.000 0.968 6 R CA -0.370 55.734 56.100 0.007 0.000 0.837 6 R CB 1.680 31.985 30.300 0.007 0.000 1.133 6 R HN -0.235 nan 8.270 nan 0.000 0.450 7 S N 4.911 120.617 115.700 0.010 0.000 2.544 7 S HA 0.092 4.562 4.470 0.000 0.000 0.290 7 S C -1.130 173.481 174.600 0.019 0.000 1.276 7 S CA -1.073 57.136 58.200 0.014 0.000 1.075 7 S CB 0.178 63.385 63.200 0.013 0.000 0.849 7 S HN 0.598 nan 8.310 nan 0.000 0.494 8 P HA 0.011 nan 4.420 nan 0.000 0.272 8 P C 0.215 177.536 177.300 0.035 0.000 1.225 8 P CA -0.091 63.025 63.100 0.027 0.000 0.800 8 P CB 0.318 32.035 31.700 0.028 0.000 0.894 9 S N -0.653 115.069 115.700 0.036 0.000 2.492 9 S HA 0.051 4.521 4.470 0.000 0.000 0.218 9 S C 0.546 175.181 174.600 0.058 0.000 1.016 9 S CA -0.079 58.147 58.200 0.044 0.000 0.916 9 S CB -0.253 62.968 63.200 0.035 0.000 0.791 9 S HN 0.454 nan 8.310 nan 0.000 0.513 10 R N 0.617 121.148 120.500 0.050 0.000 3.416 10 R HA -0.149 4.191 4.340 0.000 0.000 0.263 10 R C 0.949 177.272 176.300 0.038 0.000 1.053 10 R CA 0.631 56.761 56.100 0.051 0.000 0.705 10 R CB -1.538 28.816 30.300 0.090 0.000 1.124 10 R HN 0.204 nan 8.270 nan 0.000 0.444 11 R N 0.902 121.419 120.500 0.027 0.000 2.161 11 R HA 0.137 4.477 4.340 0.000 0.000 0.213 11 R C -0.013 176.288 176.300 0.002 0.000 1.055 11 R CA 1.137 57.247 56.100 0.017 0.000 0.996 11 R CB 0.291 30.602 30.300 0.019 0.000 0.901 11 R HN 0.186 nan 8.270 nan 0.000 0.456 12 K N -0.079 120.322 120.400 0.002 0.000 2.295 12 K HA 0.422 4.742 4.320 0.000 0.000 0.270 12 K C 0.147 176.737 176.600 -0.017 0.000 1.011 12 K CA 0.884 57.168 56.287 -0.006 0.000 0.953 12 K CB 0.796 33.295 32.500 -0.002 0.000 0.956 12 K HN 0.399 nan 8.250 nan 0.000 0.477 13 G N 0.387 109.174 108.800 -0.021 0.000 2.660 13 G HA2 0.048 4.008 3.960 0.000 0.000 0.247 13 G HA3 0.048 4.008 3.960 0.000 0.000 0.247 13 G C -0.592 174.282 174.900 -0.043 0.000 1.328 13 G CA -0.585 44.495 45.100 -0.033 0.000 0.884 13 G HN 0.766 nan 8.290 nan 0.000 0.531 14 A N -0.345 122.441 122.820 -0.056 0.000 2.301 14 A HA 0.848 5.168 4.320 0.000 0.000 0.287 14 A C 0.976 178.496 177.584 -0.108 0.000 1.274 14 A CA 0.715 52.716 52.037 -0.060 0.000 0.865 14 A CB 0.482 19.459 19.000 -0.038 0.000 1.324 14 A HN 1.301 nan 8.150 nan 0.000 0.508 15 R N -0.963 119.472 120.500 -0.108 0.000 2.438 15 R HA 0.376 4.716 4.340 0.000 0.000 0.287 15 R C -0.453 175.669 176.300 -0.298 0.000 1.077 15 R CA -0.294 55.672 56.100 -0.223 0.000 1.034 15 R CB 0.211 30.363 30.300 -0.245 0.000 0.993 15 R HN 0.537 nan 8.270 nan 0.000 0.459 16 L N 3.567 124.438 121.223 -0.587 0.000 2.547 16 L HA 0.271 4.611 4.340 0.000 0.000 0.218 16 L C -0.305 176.062 176.870 -0.837 0.000 1.048 16 L CA 0.419 54.742 54.840 -0.862 0.000 0.859 16 L CB 0.055 41.197 42.059 -1.528 0.000 1.128 16 L HN 0.595 nan 8.230 nan 0.000 0.483 17 W N -0.370 120.803 121.300 -0.211 0.000 2.283 17 W HA 0.496 5.156 4.660 0.000 0.000 0.317 17 W C -0.930 175.369 176.519 -0.367 0.000 1.042 17 W CA -0.658 56.581 57.345 -0.177 0.000 1.348 17 W CB -0.006 29.382 29.460 -0.119 0.000 1.216 17 W HN -0.131 nan 8.180 nan 0.000 0.404 18 Y N 2.460 122.876 120.300 0.193 0.000 2.331 18 Y HA 0.411 4.961 4.550 0.000 0.000 0.338 18 Y C 0.461 176.428 175.900 0.113 0.000 0.976 18 Y CA -0.824 57.340 58.100 0.106 0.000 1.137 18 Y CB 1.687 40.177 38.460 0.050 0.000 1.172 18 Y HN 0.266 nan 8.280 nan 0.000 0.478 19 V N 2.327 122.344 119.914 0.171 0.000 3.276 19 V HA 0.351 4.471 4.120 0.000 0.000 0.319 19 V C 0.921 177.061 176.094 0.077 0.000 1.476 19 V CA 0.928 63.295 62.300 0.111 0.000 1.097 19 V CB 0.315 32.176 31.823 0.064 0.000 0.988 19 V HN 1.111 nan 8.190 nan 0.000 0.473 20 G N -0.467 108.388 108.800 0.092 0.000 2.238 20 G HA2 0.124 4.084 3.960 0.000 0.000 0.217 20 G HA3 0.124 4.084 3.960 0.000 0.000 0.217 20 G C 0.838 175.763 174.900 0.042 0.000 0.996 20 G CA 0.075 45.211 45.100 0.061 0.000 0.632 20 G HN 1.721 nan 8.290 nan 0.000 0.503 21 G N -0.900 107.916 108.800 0.027 0.000 2.360 21 G HA2 0.592 4.552 3.960 0.000 0.000 0.276 21 G HA3 0.592 4.552 3.960 0.000 0.000 0.276 21 G C -0.246 174.627 174.900 -0.044 0.000 1.256 21 G CA 0.600 45.698 45.100 -0.003 0.000 0.890 21 G HN 1.718 nan 8.290 nan 0.000 0.486 22 S N -0.446 115.204 115.700 -0.083 0.000 2.528 22 S HA 0.589 5.059 4.470 0.000 0.000 0.277 22 S C -0.163 174.328 174.600 -0.180 0.000 1.297 22 S CA -0.181 57.919 58.200 -0.167 0.000 1.052 22 S CB 1.655 64.715 63.200 -0.232 0.000 0.917 22 S HN 0.828 nan 8.310 nan 0.000 0.492 23 Q N 2.468 122.147 119.800 -0.202 0.000 2.274 23 Q HA 0.466 4.806 4.340 0.000 0.000 0.268 23 Q C -1.592 174.322 176.000 -0.143 0.000 1.015 23 Q CA -0.683 55.043 55.803 -0.128 0.000 0.775 23 Q CB 0.906 29.612 28.738 -0.054 0.000 1.256 23 Q HN 0.625 nan 8.270 nan 0.000 0.442 24 F N 0.000 119.943 119.950 -0.011 0.000 2.286 24 F HA 0.000 4.527 4.527 0.000 0.000 0.279 24 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 24 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 24 F HN 0.000 nan 8.300 nan 0.000 0.574