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 3b8e_1_G DATA FIRST_RESID 23 DATA SEQUENCE YETVRNGGLI FAALAFIVGL IIILSKRLR 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 23 Y HA 0.000 nan 4.550 nan 0.000 0.201 23 Y C 0.000 175.908 175.900 0.014 0.000 1.272 23 Y CA 0.000 58.108 58.100 0.013 0.000 1.940 23 Y CB 0.000 38.471 38.460 0.018 0.000 1.050 24 E N 1.512 121.779 120.200 0.111 0.000 2.506 24 E HA 0.060 4.410 4.350 -0.000 0.000 0.210 24 E C 0.222 176.872 176.600 0.084 0.000 1.325 24 E CA 0.592 57.037 56.400 0.076 0.000 1.273 24 E CB 0.257 29.980 29.700 0.039 0.000 1.276 24 E HN 0.834 nan 8.360 nan 0.000 0.442 25 T N -1.659 112.967 114.554 0.120 0.000 3.469 25 T HA -0.022 4.328 4.350 -0.000 0.000 0.242 25 T C 1.410 176.166 174.700 0.094 0.000 0.994 25 T CA 0.342 62.503 62.100 0.102 0.000 1.152 25 T CB 0.104 69.042 68.868 0.116 0.000 1.205 25 T HN 0.123 nan 8.240 nan 0.000 0.372 26 V N 1.915 121.886 119.914 0.095 0.000 3.611 26 V HA 0.228 4.348 4.120 -0.000 0.000 0.281 26 V C 1.825 177.937 176.094 0.029 0.000 1.247 26 V CA 0.383 62.717 62.300 0.055 0.000 1.198 26 V CB -1.123 30.682 31.823 -0.029 0.000 0.977 26 V HN 0.183 nan 8.190 nan 0.000 0.445 27 R N 1.339 121.869 120.500 0.050 0.000 2.029 27 R HA 0.153 4.493 4.340 -0.000 0.000 0.210 27 R C 0.969 177.274 176.300 0.009 0.000 1.272 27 R CA 0.809 56.932 56.100 0.038 0.000 0.998 27 R CB -0.839 29.494 30.300 0.056 0.000 0.823 27 R HN 0.451 nan 8.270 nan 0.000 0.481 28 N N 0.791 119.492 118.700 0.001 0.000 2.843 28 N HA 0.125 4.865 4.740 -0.000 0.000 0.284 28 N C 0.410 175.888 175.510 -0.054 0.000 1.274 28 N CA 0.294 53.328 53.050 -0.027 0.000 1.045 28 N CB 0.692 39.164 38.487 -0.025 0.000 1.370 28 N HN 0.516 nan 8.380 nan 0.000 0.525 29 G N -1.700 107.070 108.800 -0.051 0.000 2.937 29 G HA2 0.037 3.997 3.960 -0.000 0.000 0.162 29 G HA3 0.037 3.997 3.960 -0.000 0.000 0.162 29 G C 1.041 175.893 174.900 -0.080 0.000 1.352 29 G CA 0.018 45.050 45.100 -0.113 0.000 0.843 29 G HN 0.333 nan 8.290 nan 0.000 0.965 30 G N 0.736 109.573 108.800 0.061 0.000 2.838 30 G HA2 0.283 4.243 3.960 -0.000 0.000 0.210 30 G HA3 0.283 4.243 3.960 -0.000 0.000 0.210 30 G C 1.347 176.336 174.900 0.149 0.000 1.153 30 G CA 0.528 45.758 45.100 0.218 0.000 0.778 30 G HN 0.242 nan 8.290 nan 0.000 0.539 31 L N 0.680 121.914 121.223 0.020 0.000 2.298 31 L HA 0.321 4.661 4.340 -0.000 0.000 0.209 31 L C 2.467 179.306 176.870 -0.051 0.000 1.084 31 L CA 0.341 55.175 54.840 -0.011 0.000 0.816 31 L CB -0.242 41.791 42.059 -0.043 0.000 0.967 31 L HN 0.060 nan 8.230 nan 0.000 0.460 32 I N -0.848 119.634 120.570 -0.146 0.000 2.361 32 I HA -0.267 3.903 4.170 -0.000 0.000 0.251 32 I C 2.190 178.218 176.117 -0.148 0.000 1.133 32 I CA 1.507 62.686 61.300 -0.203 0.000 1.413 32 I CB -0.624 37.174 38.000 -0.337 0.000 1.073 32 I HN 0.180 nan 8.210 nan 0.000 0.424 33 F N 1.146 121.089 119.950 -0.012 0.000 2.407 33 F HA -0.001 4.526 4.527 -0.000 0.000 0.299 33 F C 2.223 178.026 175.800 0.005 0.000 1.097 33 F CA 0.639 58.638 58.000 -0.003 0.000 1.422 33 F CB -0.709 38.287 39.000 -0.007 0.000 1.067 33 F HN -0.014 nan 8.300 nan 0.000 0.539 34 A N -0.614 122.297 122.820 0.150 0.000 2.579 34 A HA 0.654 4.974 4.320 -0.000 0.000 0.273 34 A C 1.323 178.936 177.584 0.049 0.000 1.363 34 A CA 0.631 52.724 52.037 0.093 0.000 0.953 34 A CB -0.969 18.056 19.000 0.043 0.000 1.034 34 A HN 0.162 nan 8.150 nan 0.000 0.536 35 A N -1.206 121.654 122.820 0.067 0.000 2.596 35 A HA 0.446 4.766 4.320 -0.000 0.000 0.276 35 A C 0.925 178.565 177.584 0.094 0.000 0.962 35 A CA -0.010 52.058 52.037 0.052 0.000 1.010 35 A CB -0.042 18.936 19.000 -0.036 0.000 1.220 35 A HN 0.344 nan 8.150 nan 0.000 0.549 36 L N -1.235 120.058 121.223 0.117 0.000 2.408 36 L HA 0.224 4.564 4.340 -0.000 0.000 0.215 36 L C 2.125 179.058 176.870 0.105 0.000 1.081 36 L CA 1.266 56.169 54.840 0.105 0.000 0.840 36 L CB 0.335 42.467 42.059 0.122 0.000 1.002 36 L HN 0.434 nan 8.230 nan 0.000 0.468 37 A N -2.067 120.828 122.820 0.125 0.000 2.431 37 A HA 0.073 4.393 4.320 -0.000 0.000 0.239 37 A C 1.359 179.012 177.584 0.114 0.000 1.230 37 A CA -0.280 51.815 52.037 0.096 0.000 0.928 37 A CB 0.007 19.050 19.000 0.073 0.000 1.006 37 A HN 0.308 nan 8.150 nan 0.000 0.520 38 F N 0.101 120.062 119.950 0.018 0.000 2.343 38 F HA 0.212 4.739 4.527 -0.000 0.000 0.286 38 F C 1.431 177.236 175.800 0.009 0.000 1.057 38 F CA 0.539 58.547 58.000 0.012 0.000 1.365 38 F CB 0.239 39.247 39.000 0.012 0.000 1.114 38 F HN 0.103 nan 8.300 nan 0.000 0.545 39 I N 1.695 122.472 120.570 0.345 0.000 3.164 39 I HA -0.097 4.073 4.170 -0.000 0.000 0.278 39 I C 1.874 178.049 176.117 0.097 0.000 1.320 39 I CA 1.001 62.432 61.300 0.218 0.000 1.422 39 I CB -1.683 36.401 38.000 0.140 0.000 1.066 39 I HN 0.188 nan 8.210 nan 0.000 0.503 40 V N -2.543 117.404 119.914 0.055 0.000 3.421 40 V HA 0.451 4.571 4.120 -0.000 0.000 0.316 40 V C 1.588 177.658 176.094 -0.039 0.000 1.347 40 V CA 0.687 62.993 62.300 0.011 0.000 1.183 40 V CB -0.334 31.496 31.823 0.012 0.000 1.092 40 V HN 0.239 nan 8.190 nan 0.000 0.433 41 G N 0.226 108.977 108.800 -0.082 0.000 2.709 41 G HA2 0.265 4.225 3.960 -0.000 0.000 0.208 41 G HA3 0.265 4.225 3.960 -0.000 0.000 0.208 41 G C 0.934 175.774 174.900 -0.100 0.000 1.129 41 G CA 0.167 45.170 45.100 -0.163 0.000 0.793 41 G HN 0.494 nan 8.290 nan 0.000 0.524 42 L N 0.644 121.846 121.223 -0.036 0.000 3.267 42 L HA 0.474 4.814 4.340 -0.000 0.000 0.289 42 L C 0.760 177.637 176.870 0.013 0.000 1.260 42 L CA -0.125 54.713 54.840 -0.003 0.000 1.034 42 L CB 0.743 42.822 42.059 0.033 0.000 1.413 42 L HN 0.066 nan 8.230 nan 0.000 0.594 43 I N -1.102 119.473 120.570 0.008 0.000 4.866 43 I HA 0.147 4.317 4.170 -0.000 0.000 0.325 43 I C 1.558 177.678 176.117 0.005 0.000 1.240 43 I CA 0.773 62.081 61.300 0.013 0.000 1.355 43 I CB 1.017 39.033 38.000 0.026 0.000 1.395 43 I HN 0.079 nan 8.210 nan 0.000 0.479 44 I N -0.338 120.230 120.570 -0.003 0.000 4.433 44 I HA 0.097 4.266 4.170 -0.000 0.000 0.322 44 I C 2.020 178.128 176.117 -0.014 0.000 1.284 44 I CA 0.208 61.505 61.300 -0.005 0.000 1.269 44 I CB 1.358 39.357 38.000 -0.002 0.000 1.219 44 I HN -0.007 nan 8.210 nan 0.000 0.436 45 I N 1.298 121.853 120.570 -0.026 0.000 2.584 45 I HA -0.081 4.089 4.170 -0.000 0.000 0.255 45 I C 1.938 178.040 176.117 -0.026 0.000 1.145 45 I CA 1.364 62.645 61.300 -0.031 0.000 1.462 45 I CB 0.092 38.062 38.000 -0.051 0.000 1.102 45 I HN 0.147 nan 8.210 nan 0.000 0.433 46 L N 0.571 121.780 121.223 -0.024 0.000 2.622 46 L HA 0.049 4.389 4.340 -0.000 0.000 0.233 46 L C 0.927 177.791 176.870 -0.010 0.000 1.156 46 L CA 0.852 55.681 54.840 -0.017 0.000 0.866 46 L CB -0.659 41.392 42.059 -0.013 0.000 0.980 46 L HN 0.006 nan 8.230 nan 0.000 0.448 47 S N -0.335 115.359 115.700 -0.010 0.000 2.222 47 S HA 0.285 4.755 4.470 -0.000 0.000 0.173 47 S C 0.764 175.360 174.600 -0.007 0.000 1.466 47 S CA -0.462 57.734 58.200 -0.006 0.000 1.184 47 S CB -0.031 63.167 63.200 -0.004 0.000 1.168 47 S HN 0.108 nan 8.310 nan 0.000 0.475 48 K N 0.711 121.106 120.400 -0.008 0.000 2.521 48 K HA 0.285 4.605 4.320 -0.000 0.000 0.213 48 K C 1.283 177.879 176.600 -0.006 0.000 1.223 48 K CA -0.064 56.218 56.287 -0.008 0.000 1.013 48 K CB 0.292 32.785 32.500 -0.010 0.000 1.017 48 K HN 0.239 nan 8.250 nan 0.000 0.591 49 R N 0.567 121.064 120.500 -0.006 0.000 2.080 49 R HA 0.227 4.567 4.340 -0.000 0.000 0.222 49 R C 1.660 177.958 176.300 -0.003 0.000 1.107 49 R CA 0.558 56.656 56.100 -0.005 0.000 0.980 49 R CB -0.149 30.148 30.300 -0.004 0.000 0.879 49 R HN -0.042 nan 8.270 nan 0.000 0.439 50 L N 1.571 122.792 121.223 -0.003 0.000 2.675 50 L HA 0.056 4.396 4.340 -0.000 0.000 0.239 50 L C 1.229 178.098 176.870 -0.002 0.000 1.151 50 L CA -0.106 54.733 54.840 -0.002 0.000 0.905 50 L CB -0.376 41.683 42.059 -0.001 0.000 1.057 50 L HN 0.112 nan 8.230 nan 0.000 0.435 51 R N 0.000 120.498 120.500 -0.003 0.000 0.000 51 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 51 R CA 0.000 56.099 56.100 -0.003 0.000 0.000 51 R CB 0.000 30.298 30.300 -0.003 0.000 0.000 51 R HN 0.000 nan 8.270 nan 0.000 0.000