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 3bz2_1_y DATA FIRST_RESID 19 DATA SEQUENCE IAQLTMIAMI GIAGPMIIFL LAVRRGNL 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 19 I HA 0.000 nan 4.170 nan 0.000 0.288 19 I C 0.000 176.116 176.117 -0.002 0.000 1.063 19 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 19 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 20 A N 3.047 125.866 122.820 -0.002 0.000 3.258 20 A HA 0.341 4.661 4.320 0.000 0.000 0.318 20 A C 0.437 178.020 177.584 -0.002 0.000 0.990 20 A CA -0.263 51.772 52.037 -0.002 0.000 0.885 20 A CB -0.056 18.943 19.000 -0.002 0.000 1.090 20 A HN 0.410 nan 8.150 nan 0.000 0.479 21 Q N 0.927 120.726 119.800 -0.002 0.000 2.344 21 Q HA 0.034 4.374 4.340 0.000 0.000 0.212 21 Q C -0.046 175.953 176.000 -0.002 0.000 0.943 21 Q CA 0.310 56.112 55.803 -0.002 0.000 0.955 21 Q CB -0.520 28.218 28.738 -0.001 0.000 1.000 21 Q HN 0.593 nan 8.270 nan 0.000 0.488 22 L N 0.647 121.868 121.223 -0.003 0.000 2.376 22 L HA -0.060 4.281 4.340 0.000 0.000 0.219 22 L C 2.550 179.417 176.870 -0.004 0.000 1.133 22 L CA 1.626 56.464 54.840 -0.003 0.000 0.816 22 L CB -0.956 41.100 42.059 -0.004 0.000 0.933 22 L HN 0.267 nan 8.230 nan 0.000 0.449 23 T N -0.941 113.611 114.554 -0.003 0.000 2.665 23 T HA -0.249 4.101 4.350 0.000 0.000 0.268 23 T C 2.026 176.724 174.700 -0.003 0.000 1.035 23 T CA 1.527 63.625 62.100 -0.003 0.000 1.151 23 T CB 0.018 68.885 68.868 -0.003 0.000 0.862 23 T HN 0.047 nan 8.240 nan 0.000 0.438 24 M N 1.048 120.647 119.600 -0.002 0.000 2.200 24 M HA 0.016 4.496 4.480 0.000 0.000 0.261 24 M C 2.402 178.701 176.300 -0.002 0.000 1.074 24 M CA 1.591 56.890 55.300 -0.001 0.000 1.098 24 M CB -1.683 30.917 32.600 -0.001 0.000 1.268 24 M HN 0.388 nan 8.290 nan 0.000 0.432 25 I N 0.699 121.268 120.570 -0.002 0.000 2.151 25 I HA -0.410 3.760 4.170 0.000 0.000 0.236 25 I C 2.604 178.718 176.117 -0.004 0.000 1.000 25 I CA 2.040 63.338 61.300 -0.003 0.000 1.285 25 I CB -1.479 36.519 38.000 -0.003 0.000 0.994 25 I HN 0.376 nan 8.210 nan 0.000 0.396 26 A N 1.189 124.006 122.820 -0.006 0.000 1.916 26 A HA -0.345 3.975 4.320 0.000 0.000 0.224 26 A C 2.336 179.914 177.584 -0.008 0.000 1.366 26 A CA 3.292 55.325 52.037 -0.008 0.000 0.692 26 A CB -1.019 17.976 19.000 -0.009 0.000 0.841 26 A HN 0.587 nan 8.150 nan 0.000 0.480 27 M N -0.622 118.975 119.600 -0.006 0.000 2.064 27 M HA -0.019 4.461 4.480 0.000 0.000 0.260 27 M C 2.325 178.624 176.300 -0.001 0.000 1.073 27 M CA 1.986 57.284 55.300 -0.004 0.000 1.124 27 M CB -0.732 31.867 32.600 -0.001 0.000 1.326 27 M HN 0.662 nan 8.290 nan 0.000 0.410 28 I N -0.494 120.076 120.570 0.000 0.000 2.850 28 I HA -0.037 4.133 4.170 0.000 0.000 0.266 28 I C 1.885 178.002 176.117 0.001 0.000 1.257 28 I CA 1.444 62.745 61.300 0.002 0.000 1.465 28 I CB -0.604 37.398 38.000 0.002 0.000 1.091 28 I HN 0.217 nan 8.210 nan 0.000 0.467 29 G N 2.568 111.367 108.800 -0.002 0.000 2.441 29 G HA2 -0.010 3.950 3.960 0.000 0.000 0.212 29 G HA3 -0.010 3.950 3.960 0.000 0.000 0.212 29 G C 1.571 176.466 174.900 -0.007 0.000 1.164 29 G CA 0.654 45.751 45.100 -0.004 0.000 0.811 29 G HN 0.646 nan 8.290 nan 0.000 0.535 30 I N -1.090 119.473 120.570 -0.011 0.000 3.564 30 I HA 0.384 4.554 4.170 0.000 0.000 0.294 30 I C 2.439 178.553 176.117 -0.005 0.000 1.289 30 I CA 0.667 61.956 61.300 -0.019 0.000 1.325 30 I CB 0.014 37.995 38.000 -0.032 0.000 1.039 30 I HN 0.096 nan 8.210 nan 0.000 0.474 31 A N 2.422 125.244 122.820 0.004 0.000 1.873 31 A HA 0.048 4.368 4.320 0.000 0.000 0.215 31 A C 2.414 180.012 177.584 0.023 0.000 1.186 31 A CA 1.632 53.679 52.037 0.016 0.000 0.616 31 A CB -1.467 17.541 19.000 0.013 0.000 0.823 31 A HN 0.474 nan 8.150 nan 0.000 0.442 32 G N 0.551 109.361 108.800 0.017 0.000 2.514 32 G HA2 -0.232 3.729 3.960 0.000 0.000 0.217 32 G HA3 -0.232 3.729 3.960 0.000 0.000 0.217 32 G C 0.119 175.038 174.900 0.031 0.000 1.198 32 G CA 1.384 46.496 45.100 0.020 0.000 0.780 32 G HN 0.562 nan 8.290 nan 0.000 0.565 33 P HA -0.056 nan 4.420 nan 0.000 0.219 33 P C 2.017 179.368 177.300 0.084 0.000 1.150 33 P CA 0.951 64.074 63.100 0.039 0.000 0.814 33 P CB -0.059 31.644 31.700 0.005 0.000 0.787 34 M N 0.656 120.301 119.600 0.076 0.000 2.067 34 M HA -0.102 4.378 4.480 0.000 0.000 0.260 34 M C 2.334 178.735 176.300 0.169 0.000 1.069 34 M CA 1.487 56.876 55.300 0.148 0.000 1.117 34 M CB -1.484 31.174 32.600 0.097 0.000 1.334 34 M HN -0.008 nan 8.290 nan 0.000 0.407 35 I N -0.784 119.843 120.570 0.094 0.000 3.294 35 I HA -0.152 4.018 4.170 0.000 0.000 0.287 35 I C 1.432 177.584 176.117 0.057 0.000 1.328 35 I CA 0.790 62.129 61.300 0.065 0.000 1.375 35 I CB -0.515 37.508 38.000 0.040 0.000 1.045 35 I HN 0.320 nan 8.210 nan 0.000 0.522 36 I N -3.248 117.375 120.570 0.088 0.000 4.338 36 I HA 0.276 4.446 4.170 0.000 0.000 0.315 36 I C 1.819 177.991 176.117 0.091 0.000 1.262 36 I CA 0.099 61.440 61.300 0.068 0.000 1.298 36 I CB -0.667 37.372 38.000 0.064 0.000 1.257 36 I HN 0.046 nan 8.210 nan 0.000 0.444 37 F N 2.670 122.620 119.950 -0.000 0.000 2.075 37 F HA -0.008 4.519 4.527 -0.000 0.000 0.297 37 F C 1.875 177.675 175.800 -0.000 0.000 1.113 37 F CA 1.978 59.978 58.000 -0.000 0.000 1.218 37 F CB -0.485 38.515 39.000 -0.000 0.000 0.984 37 F HN 0.009 nan 8.300 nan 0.000 0.472 38 L N 0.194 121.279 121.223 -0.229 0.000 2.189 38 L HA -0.248 4.092 4.340 0.000 0.000 0.214 38 L C 2.396 179.110 176.870 -0.260 0.000 1.097 38 L CA 1.028 55.666 54.840 -0.337 0.000 0.764 38 L CB -0.784 41.230 42.059 -0.075 0.000 0.900 38 L HN 0.316 nan 8.230 nan 0.000 0.436 39 L N -0.797 120.334 121.223 -0.153 0.000 2.313 39 L HA -0.045 4.295 4.340 0.000 0.000 0.214 39 L C 2.723 179.520 176.870 -0.122 0.000 1.119 39 L CA 0.612 55.390 54.840 -0.102 0.000 0.809 39 L CB -0.509 41.524 42.059 -0.044 0.000 0.933 39 L HN 0.205 nan 8.230 nan 0.000 0.449 40 A N -0.478 122.242 122.820 -0.166 0.000 2.016 40 A HA -0.038 4.282 4.320 0.000 0.000 0.217 40 A C 2.217 179.687 177.584 -0.191 0.000 1.162 40 A CA 0.947 52.905 52.037 -0.133 0.000 0.662 40 A CB -0.271 18.688 19.000 -0.069 0.000 0.812 40 A HN 0.176 nan 8.150 nan 0.000 0.450 41 V N 0.013 119.731 119.914 -0.328 0.000 2.283 41 V HA -0.115 4.005 4.120 0.000 0.000 0.239 41 V C 2.075 178.069 176.094 -0.168 0.000 1.035 41 V CA 1.479 63.606 62.300 -0.290 0.000 1.018 41 V CB -0.690 30.875 31.823 -0.431 0.000 0.658 41 V HN 0.473 nan 8.190 nan 0.000 0.459 42 R N 0.802 121.207 120.500 -0.157 0.000 2.343 42 R HA 0.137 4.477 4.340 0.000 0.000 0.202 42 R C 0.867 177.122 176.300 -0.075 0.000 1.023 42 R CA 0.523 56.566 56.100 -0.097 0.000 1.084 42 R CB -0.881 29.369 30.300 -0.082 0.000 0.956 42 R HN 0.500 nan 8.270 nan 0.000 0.478 43 R N 1.304 121.755 120.500 -0.083 0.000 2.223 43 R HA -0.133 4.207 4.340 0.000 0.000 0.256 43 R C 0.232 176.507 176.300 -0.041 0.000 1.013 43 R CA 1.177 57.242 56.100 -0.058 0.000 0.970 43 R CB -2.344 27.929 30.300 -0.046 0.000 2.597 43 R HN 0.637 nan 8.270 nan 0.000 0.514 44 G N 0.540 109.318 108.800 -0.036 0.000 2.169 44 G HA2 0.522 4.482 3.960 0.000 0.000 0.286 44 G HA3 0.522 4.482 3.960 0.000 0.000 0.286 44 G C -0.082 174.805 174.900 -0.020 0.000 1.742 44 G CA 0.383 45.468 45.100 -0.026 0.000 0.904 44 G HN 1.816 nan 8.290 nan 0.000 0.735 45 N N -1.222 117.469 118.700 -0.014 0.000 2.882 45 N HA -0.149 4.591 4.740 0.000 0.000 0.249 45 N C 0.626 176.132 175.510 -0.006 0.000 1.079 45 N CA 1.094 54.139 53.050 -0.010 0.000 0.800 45 N CB -1.152 37.330 38.487 -0.010 0.000 1.124 45 N HN 0.613 nan 8.380 nan 0.000 0.557 46 L N 0.000 121.219 121.223 -0.006 0.000 2.949 46 L HA 0.000 4.340 4.340 0.000 0.000 0.249 46 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 46 L CB 0.000 42.059 42.059 0.000 0.000 0.961 46 L HN 0.000 nan 8.230 nan 0.000 0.502