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 1fb9_1_A DATA FIRST_RESID 2 DATA SEQUENCE SNLSTXVLGK LSQELHKLQT YPRTNTGSGT P 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 2 S HA 0.000 4.470 4.470 0.000 0.000 0.327 2 S C 0.000 174.600 174.600 0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 0.000 0.000 0.593 3 N N 1.922 120.622 118.700 0.000 0.000 2.908 3 N HA 0.146 4.886 4.740 -0.000 0.000 0.316 3 N C -0.484 175.026 175.510 0.000 0.000 1.619 3 N CA -0.724 52.326 53.050 0.000 0.000 1.045 3 N CB -1.407 37.080 38.487 0.001 0.000 1.357 3 N HN -0.005 8.376 8.380 0.001 0.000 0.501 4 L N -0.220 121.003 121.223 -0.000 0.000 2.051 4 L HA -0.330 4.010 4.340 -0.000 0.000 0.214 4 L C 1.669 178.538 176.870 -0.001 0.000 1.076 4 L CA 2.132 56.972 54.840 -0.001 0.000 0.758 4 L CB -0.393 41.666 42.059 -0.001 0.000 0.890 4 L HN -0.185 7.981 8.230 -0.000 0.064 0.433 5 S N -1.153 114.547 115.700 -0.001 0.000 2.359 5 S HA -0.337 4.132 4.470 -0.002 0.000 0.222 5 S C 0.533 175.132 174.600 -0.001 0.000 1.038 5 S CA 2.566 60.765 58.200 -0.002 0.000 1.051 5 S CB -0.253 62.946 63.200 -0.002 0.000 0.944 5 S HN 0.261 8.564 8.310 -0.001 0.006 0.433 9 L N 2.054 123.276 121.223 -0.002 0.000 2.012 9 L HA -0.351 3.987 4.340 -0.003 0.000 0.210 9 L C 1.467 178.337 176.870 0.001 0.000 1.073 9 L CA 3.606 58.445 54.840 -0.002 0.000 0.748 9 L CB -0.199 41.858 42.059 -0.003 0.000 0.891 9 L HN 0.557 8.786 8.230 -0.002 0.000 0.431 10 G N -2.337 106.464 108.800 0.003 0.000 2.491 10 G HA2 -0.466 3.499 3.960 0.008 0.000 0.218 10 G HA3 -0.466 3.498 3.960 0.007 0.000 0.218 10 G C 0.892 175.797 174.900 0.009 0.000 1.180 10 G CA 2.350 47.454 45.100 0.007 0.000 0.774 10 G HN 0.429 8.609 8.290 0.002 0.111 0.562 11 K N 1.940 122.343 120.400 0.005 0.000 1.977 11 K HA -0.421 3.902 4.320 0.005 0.000 0.218 11 K C 2.405 179.006 176.600 0.002 0.000 1.051 11 K CA 3.246 59.535 56.287 0.002 0.000 0.953 11 K CB -0.319 32.179 32.500 -0.002 0.000 0.727 11 K HN -0.405 7.847 8.250 0.003 0.000 0.445 12 L N -1.531 119.691 121.223 -0.001 0.000 2.021 12 L HA -0.496 3.840 4.340 -0.008 0.000 0.215 12 L C 2.307 179.181 176.870 0.007 0.000 1.074 12 L CA 3.164 58.003 54.840 -0.002 0.000 0.760 12 L CB -0.496 41.560 42.059 -0.005 0.000 0.889 12 L HN 0.360 8.485 8.230 -0.002 0.103 0.433 13 S N -1.350 114.355 115.700 0.010 0.000 2.365 13 S HA -0.466 4.010 4.470 0.010 0.000 0.221 13 S C 2.431 177.064 174.600 0.055 0.000 1.037 13 S CA 3.964 62.175 58.200 0.018 0.000 1.060 13 S CB -0.286 62.919 63.200 0.008 0.000 0.974 13 S HN 0.182 8.496 8.310 0.005 0.000 0.427 14 Q N 0.724 120.555 119.800 0.052 0.000 2.020 14 Q HA -0.376 4.039 4.340 0.126 0.000 0.202 14 Q C 2.471 178.503 176.000 0.054 0.000 0.982 14 Q CA 3.342 59.190 55.803 0.074 0.000 0.838 14 Q CB -0.021 28.745 28.738 0.047 0.000 0.899 14 Q HN 0.026 8.315 8.270 0.032 0.000 0.423 15 E N 0.579 120.786 120.200 0.012 0.000 2.038 15 E HA -0.334 3.983 4.350 -0.056 0.000 0.195 15 E C 2.523 179.095 176.600 -0.047 0.000 1.000 15 E CA 3.310 59.689 56.400 -0.035 0.000 0.803 15 E CB -0.045 29.633 29.700 -0.037 0.000 0.750 15 E HN 0.179 8.442 8.360 0.012 0.105 0.448 16 L N -2.320 118.898 121.223 -0.007 0.000 2.093 16 L HA -0.387 3.932 4.340 -0.035 0.000 0.208 16 L C 2.236 179.144 176.870 0.064 0.000 1.085 16 L CA 3.038 57.880 54.840 0.003 0.000 0.755 16 L CB -0.382 41.683 42.059 0.010 0.000 0.904 16 L HN 0.214 8.335 8.230 0.005 0.111 0.435 17 H N 0.357 119.412 119.070 -0.025 0.000 2.387 17 H HA -0.211 4.533 4.556 -0.004 -0.191 0.299 17 H C 2.361 177.691 175.328 0.003 0.000 1.090 17 H CA 2.373 58.417 56.048 -0.007 0.000 1.332 17 H CB -0.229 29.535 29.762 0.003 0.000 1.386 17 H HN -0.007 8.369 8.280 0.160 0.000 0.516 18 K N -0.143 120.218 120.400 -0.064 0.000 2.026 18 K HA -0.297 3.962 4.320 -0.102 0.000 0.208 18 K C 2.823 179.354 176.600 -0.116 0.000 1.048 18 K CA 3.110 59.343 56.287 -0.090 0.000 0.929 18 K CB -0.154 32.311 32.500 -0.058 0.000 0.713 18 K HN 0.166 8.231 8.250 0.004 0.187 0.439 19 L N -0.564 120.532 121.223 -0.211 0.000 2.021 19 L HA -0.449 3.656 4.340 -0.392 0.000 0.215 19 L C 0.869 177.718 176.870 -0.034 0.000 1.074 19 L CA 3.006 57.724 54.840 -0.203 0.000 0.760 19 L CB -0.329 41.642 42.059 -0.147 0.000 0.889 19 L HN 0.131 8.254 8.230 -0.178 0.000 0.433 20 Q N -4.231 115.575 119.800 0.010 0.000 2.061 20 Q HA -0.279 4.089 4.340 0.048 0.000 0.204 20 Q C 1.347 177.378 176.000 0.051 0.000 0.984 20 Q CA 2.534 58.368 55.803 0.051 0.000 0.846 20 Q CB 0.251 29.058 28.738 0.114 0.000 0.902 20 Q HN -0.345 7.860 8.270 0.014 0.074 0.421 21 T N -6.393 108.175 114.554 0.023 0.000 2.985 21 T HA -0.183 4.176 4.350 0.015 0.000 0.266 21 T C 0.580 175.354 174.700 0.124 0.000 1.076 21 T CA 1.198 63.316 62.100 0.030 0.000 1.135 21 T CB 0.117 68.947 68.868 -0.064 0.000 0.890 21 T HN -0.883 7.252 8.240 -0.032 0.086 0.480 22 Y N 3.840 124.111 120.300 -0.048 0.000 2.702 22 Y HA -0.246 4.282 4.550 -0.036 0.000 0.336 22 Y C 0.225 176.112 175.900 -0.022 0.000 1.235 22 Y CA -0.804 57.277 58.100 -0.032 0.000 1.492 22 Y CB -0.549 37.896 38.460 -0.024 0.000 1.308 22 Y HN -0.362 8.092 8.280 0.333 0.026 0.589 23 P HA -0.140 4.285 4.420 0.009 0.000 0.215 23 P C -0.518 176.806 177.300 0.040 0.000 1.157 23 P CA 1.390 64.493 63.100 0.006 0.000 0.859 23 P CB 0.765 32.437 31.700 -0.047 0.000 0.786 24 R N -2.145 118.394 120.500 0.065 0.000 2.879 24 R HA 0.165 4.547 4.340 0.070 0.000 0.291 24 R C -0.876 175.485 176.300 0.103 0.000 1.246 24 R CA 0.032 56.173 56.100 0.069 0.000 1.083 24 R CB 0.272 30.593 30.300 0.035 0.000 1.274 24 R HN -0.607 7.704 8.270 0.070 0.000 0.393 25 T N 0.548 115.173 114.554 0.117 0.000 2.985 25 T HA -0.114 4.324 4.350 0.147 0.000 0.266 25 T C 0.674 175.407 174.700 0.055 0.000 1.076 25 T CA 0.701 62.862 62.100 0.102 0.000 1.135 25 T CB 0.192 69.093 68.868 0.055 0.000 0.890 25 T HN 0.184 8.486 8.240 0.102 0.000 0.480 26 N N 3.370 122.095 118.700 0.041 0.000 3.254 26 N HA 0.035 4.788 4.740 0.021 0.000 0.308 26 N C 0.056 175.580 175.510 0.024 0.000 1.281 26 N CA 0.532 53.597 53.050 0.026 0.000 1.212 26 N CB -0.492 38.008 38.487 0.021 0.000 1.478 26 N HN -0.064 8.308 8.380 0.046 0.036 0.548 27 T N -2.446 112.123 114.554 0.026 0.000 3.069 27 T HA 0.225 4.586 4.350 0.019 0.000 0.252 27 T C 1.489 176.199 174.700 0.016 0.000 1.053 27 T CA -0.169 61.944 62.100 0.022 0.000 0.964 27 T CB 0.693 69.577 68.868 0.027 0.000 1.005 27 T HN -0.154 8.029 8.240 0.032 0.076 0.532 28 G N 2.143 110.951 108.800 0.015 0.000 2.476 28 G HA2 -0.244 3.723 3.960 0.012 0.000 0.218 28 G HA3 -0.244 3.722 3.960 0.010 0.000 0.218 28 G C -0.236 174.670 174.900 0.009 0.000 1.164 28 G CA 1.572 46.678 45.100 0.011 0.000 0.768 28 G HN 0.673 8.915 8.290 0.016 0.058 0.560 29 S N -0.403 115.302 115.700 0.008 0.000 6.462 29 S HA -0.035 4.439 4.470 0.007 0.000 0.096 29 S C -0.445 174.159 174.600 0.007 0.000 1.299 29 S CA -0.057 58.147 58.200 0.007 0.000 1.233 29 S CB 1.568 64.771 63.200 0.005 0.000 1.853 29 S HN -0.133 8.183 8.310 0.009 0.000 0.591 30 G N 1.145 109.948 108.800 0.006 0.000 2.476 30 G HA2 0.120 4.084 3.960 0.007 0.000 0.309 30 G HA3 0.120 4.083 3.960 0.005 0.000 0.309 30 G C -1.158 173.745 174.900 0.005 0.000 1.575 30 G CA 0.138 45.241 45.100 0.006 0.000 0.913 30 G HN -0.368 7.925 8.290 0.006 0.000 0.623 31 T N 3.085 117.642 114.554 0.005 0.000 2.916 31 T HA 0.142 4.494 4.350 0.004 0.000 0.303 31 T C -0.034 174.668 174.700 0.004 0.000 1.025 31 T CA -1.235 60.867 62.100 0.004 0.000 1.142 31 T CB 0.657 69.527 68.868 0.005 0.000 0.947 31 T HN -0.292 7.952 8.240 0.006 0.000 0.544 32 P HA 0.000 4.422 4.420 0.003 0.000 0.216 32 P CA 0.000 63.102 63.100 0.003 0.000 0.800 32 P CB 0.000 31.701 31.700 0.002 0.000 0.726