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 1fbm_1_B DATA FIRST_RESID 27 DATA SEQUENCE MDLAPQMLRE LQETNAALQD VRELLRQQVK EITFLKNTVM ECDACG 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 27 M HA 0.000 nan 4.480 nan 0.000 0.227 27 M C 0.000 176.300 176.300 0.000 0.000 1.140 27 M CA 0.000 55.300 55.300 0.000 0.000 0.988 27 M CB 0.000 32.600 32.600 0.000 0.000 1.302 28 D N 1.459 121.859 120.400 0.000 0.000 2.569 28 D HA 0.592 5.232 4.640 0.000 0.000 0.266 28 D C 0.096 176.396 176.300 0.000 0.000 1.164 28 D CA -0.327 53.673 54.000 0.000 0.000 1.071 28 D CB 1.533 42.333 40.800 0.000 0.000 1.183 28 D HN 0.270 nan 8.370 nan 0.000 0.613 29 L N 1.017 122.240 121.223 0.000 0.000 2.783 29 L HA 0.280 4.620 4.340 0.000 0.000 0.236 29 L C 1.572 178.442 176.870 0.000 0.000 1.225 29 L CA -0.138 54.702 54.840 0.000 0.000 1.026 29 L CB -0.184 41.875 42.059 0.000 0.000 1.314 29 L HN 0.353 nan 8.230 nan 0.000 0.489 30 A N 1.456 124.276 122.820 0.000 0.000 1.933 30 A HA -0.066 4.254 4.320 0.000 0.000 0.218 30 A C 0.055 177.639 177.584 0.000 0.000 1.175 30 A CA 1.371 53.408 52.037 0.000 0.000 0.628 30 A CB -1.268 17.733 19.000 0.000 0.000 0.814 30 A HN 0.332 nan 8.150 nan 0.000 0.444 31 P HA -0.159 nan 4.420 nan 0.000 0.218 31 P C 1.506 178.806 177.300 0.000 0.000 1.152 31 P CA 1.410 64.510 63.100 0.000 0.000 0.826 31 P CB -0.100 31.600 31.700 0.000 0.000 0.790 32 Q N -0.872 118.928 119.800 0.000 0.000 2.167 32 Q HA -0.056 4.284 4.340 0.000 0.000 0.202 32 Q C 2.363 178.363 176.000 0.000 0.000 0.970 32 Q CA 1.240 57.043 55.803 0.000 0.000 0.855 32 Q CB -0.326 28.412 28.738 0.000 0.000 0.911 32 Q HN 0.152 nan 8.270 nan 0.000 0.438 33 M N -0.438 119.162 119.600 0.000 0.000 2.156 33 M HA -0.126 4.355 4.480 0.000 0.000 0.264 33 M C 2.057 178.357 176.300 0.000 0.000 1.067 33 M CA 0.815 56.115 55.300 0.000 0.000 1.131 33 M CB -0.076 32.525 32.600 0.000 0.000 1.368 33 M HN 0.334 nan 8.290 nan 0.000 0.416 34 L N 0.426 121.649 121.223 0.000 0.000 2.042 34 L HA -0.234 4.106 4.340 0.000 0.000 0.210 34 L C 2.531 179.402 176.870 0.000 0.000 1.076 34 L CA 1.866 56.706 54.840 0.000 0.000 0.749 34 L CB -0.584 41.475 42.059 0.000 0.000 0.893 34 L HN 0.201 nan 8.230 nan 0.000 0.432 35 R N -0.661 119.839 120.500 0.000 0.000 2.073 35 R HA -0.162 4.178 4.340 0.000 0.000 0.234 35 R C 2.129 178.429 176.300 0.000 0.000 1.134 35 R CA 1.637 57.737 56.100 0.000 0.000 0.952 35 R CB -0.223 30.077 30.300 0.000 0.000 0.850 35 R HN 0.446 nan 8.270 nan 0.000 0.433 36 E N 0.839 121.039 120.200 0.000 0.000 2.077 36 E HA -0.192 4.158 4.350 0.000 0.000 0.193 36 E C 2.176 178.776 176.600 0.000 0.000 0.989 36 E CA 1.015 57.415 56.400 0.000 0.000 0.800 36 E CB -0.277 29.423 29.700 0.000 0.000 0.746 36 E HN 0.392 nan 8.360 nan 0.000 0.452 37 L N 1.231 122.454 121.223 0.000 0.000 1.970 37 L HA -0.267 4.073 4.340 0.000 0.000 0.212 37 L C 2.826 179.696 176.870 0.000 0.000 1.071 37 L CA 1.928 56.769 54.840 0.000 0.000 0.751 37 L CB -0.810 41.249 42.059 0.000 0.000 0.889 37 L HN 0.206 nan 8.230 nan 0.000 0.432 38 Q N -0.109 119.691 119.800 0.000 0.000 2.364 38 Q HA -0.262 4.078 4.340 0.000 0.000 0.209 38 Q C 1.802 177.802 176.000 0.000 0.000 0.977 38 Q CA 1.679 57.482 55.803 0.000 0.000 0.885 38 Q CB -0.373 28.365 28.738 0.000 0.000 0.941 38 Q HN 0.591 nan 8.270 nan 0.000 0.464 39 E N 0.726 120.926 120.200 0.000 0.000 2.216 39 E HA -0.082 4.269 4.350 0.000 0.000 0.192 39 E C 1.250 177.851 176.600 0.000 0.000 0.988 39 E CA 1.221 57.621 56.400 0.000 0.000 0.834 39 E CB 0.262 29.962 29.700 0.000 0.000 0.772 39 E HN 0.413 nan 8.360 nan 0.000 0.479 40 T N 0.489 115.043 114.554 0.000 0.000 2.904 40 T HA -0.060 4.290 4.350 0.000 0.000 0.267 40 T C 1.462 176.163 174.700 0.000 0.000 1.059 40 T CA 1.019 63.119 62.100 0.000 0.000 1.137 40 T CB -0.211 68.658 68.868 0.000 0.000 0.879 40 T HN 0.256 nan 8.240 nan 0.000 0.467 41 N N 0.910 119.610 118.700 0.000 0.000 2.135 41 N HA -0.007 4.733 4.740 0.000 0.000 0.186 41 N C 2.314 177.824 175.510 0.000 0.000 1.027 41 N CA 0.868 53.918 53.050 0.001 0.000 0.849 41 N CB -0.150 38.338 38.487 0.001 0.000 1.002 41 N HN 0.317 nan 8.380 nan 0.000 0.425 42 A N 1.352 124.172 122.820 0.000 0.000 1.940 42 A HA -0.094 4.226 4.320 0.000 0.000 0.219 42 A C 2.289 179.873 177.584 0.000 0.000 1.176 42 A CA 1.850 53.887 52.037 0.000 0.000 0.631 42 A CB -0.708 18.292 19.000 -0.000 0.000 0.814 42 A HN 0.382 nan 8.150 nan 0.000 0.446 43 A N -0.797 122.023 122.820 0.000 0.000 1.929 43 A HA 0.074 4.394 4.320 0.000 0.000 0.216 43 A C 2.061 179.645 177.584 0.000 0.000 1.176 43 A CA 1.240 53.277 52.037 0.000 0.000 0.628 43 A CB -0.410 18.590 19.000 0.000 0.000 0.816 43 A HN 0.412 nan 8.150 nan 0.000 0.444 44 L N -0.796 120.427 121.223 0.001 0.000 2.201 44 L HA -0.176 4.164 4.340 0.000 0.000 0.212 44 L C 2.644 179.515 176.870 0.001 0.000 1.105 44 L CA 1.678 56.519 54.840 0.001 0.000 0.775 44 L CB -0.783 41.276 42.059 0.001 0.000 0.913 44 L HN 0.438 nan 8.230 nan 0.000 0.440 45 Q N -0.218 119.583 119.800 0.001 0.000 2.050 45 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 45 Q C 1.984 177.984 176.000 0.001 0.000 0.980 45 Q CA 1.740 57.543 55.803 0.001 0.000 0.840 45 Q CB -0.153 28.585 28.738 0.001 0.000 0.898 45 Q HN 0.362 nan 8.270 nan 0.000 0.424 46 D N -1.078 119.322 120.400 0.000 0.000 2.117 46 D HA -0.112 4.529 4.640 0.000 0.000 0.198 46 D C 1.725 178.026 176.300 0.000 0.000 0.982 46 D CA 0.965 54.965 54.000 0.000 0.000 0.828 46 D CB 0.300 41.100 40.800 -0.000 0.000 0.967 46 D HN 0.085 nan 8.370 nan 0.000 0.464 47 V N 0.974 120.888 119.914 0.001 0.000 2.407 47 V HA -0.196 3.924 4.120 0.000 0.000 0.248 47 V C 2.581 178.676 176.094 0.002 0.000 1.055 47 V CA 1.359 63.660 62.300 0.001 0.000 1.049 47 V CB -0.404 31.419 31.823 0.001 0.000 0.662 47 V HN 0.126 nan 8.190 nan 0.000 0.455 48 R N -0.145 120.356 120.500 0.002 0.000 2.092 48 R HA -0.186 4.154 4.340 0.000 0.000 0.231 48 R C 2.364 178.666 176.300 0.003 0.000 1.119 48 R CA 1.831 57.932 56.100 0.003 0.000 0.970 48 R CB -0.112 30.190 30.300 0.002 0.000 0.864 48 R HN 0.678 nan 8.270 nan 0.000 0.440 49 E N 0.292 120.493 120.200 0.002 0.000 2.107 49 E HA -0.140 4.210 4.350 0.000 0.000 0.191 49 E C 1.979 178.580 176.600 0.002 0.000 0.982 49 E CA 0.725 57.127 56.400 0.002 0.000 0.809 49 E CB 0.018 29.718 29.700 0.001 0.000 0.756 49 E HN 0.341 nan 8.360 nan 0.000 0.459 50 L N 0.428 121.652 121.223 0.001 0.000 2.083 50 L HA -0.188 4.152 4.340 0.000 0.000 0.209 50 L C 2.496 179.368 176.870 0.003 0.000 1.083 50 L CA 0.476 55.316 54.840 0.001 0.000 0.752 50 L CB -0.304 41.755 42.059 0.000 0.000 0.899 50 L HN 0.243 nan 8.230 nan 0.000 0.433 51 L N -0.418 120.807 121.223 0.004 0.000 2.056 51 L HA -0.142 4.198 4.340 0.000 0.000 0.207 51 L C 2.745 179.620 176.870 0.008 0.000 1.078 51 L CA 1.569 56.413 54.840 0.006 0.000 0.749 51 L CB -0.459 41.604 42.059 0.006 0.000 0.901 51 L HN 0.061 nan 8.230 nan 0.000 0.433 52 R N -1.120 119.385 120.500 0.008 0.000 2.083 52 R HA -0.250 4.090 4.340 0.000 0.000 0.237 52 R C 2.292 178.599 176.300 0.012 0.000 1.137 52 R CA 1.945 58.050 56.100 0.010 0.000 0.951 52 R CB -0.331 29.974 30.300 0.008 0.000 0.851 52 R HN 0.481 nan 8.270 nan 0.000 0.434 53 Q N 0.557 120.362 119.800 0.008 0.000 2.020 53 Q HA -0.253 4.088 4.340 0.000 0.000 0.202 53 Q C 2.129 178.135 176.000 0.010 0.000 0.982 53 Q CA 1.724 57.530 55.803 0.006 0.000 0.838 53 Q CB -0.006 28.732 28.738 -0.000 0.000 0.899 53 Q HN 0.335 nan 8.270 nan 0.000 0.423 54 Q N -0.460 119.345 119.800 0.009 0.000 2.234 54 Q HA -0.151 4.189 4.340 0.000 0.000 0.206 54 Q C 1.897 177.910 176.000 0.021 0.000 0.980 54 Q CA 1.403 57.214 55.803 0.012 0.000 0.869 54 Q CB 0.155 28.898 28.738 0.009 0.000 0.912 54 Q HN 0.326 nan 8.270 nan 0.000 0.436 55 V N 0.653 120.581 119.914 0.022 0.000 2.379 55 V HA -0.223 3.897 4.120 0.000 0.000 0.245 55 V C 2.249 178.369 176.094 0.044 0.000 1.044 55 V CA 1.950 64.266 62.300 0.028 0.000 1.036 55 V CB -0.457 31.380 31.823 0.022 0.000 0.664 55 V HN 0.345 nan 8.190 nan 0.000 0.453 56 K N -0.290 120.138 120.400 0.046 0.000 2.209 56 K HA -0.183 4.137 4.320 0.000 0.000 0.204 56 K C 2.030 178.695 176.600 0.108 0.000 1.048 56 K CA 1.220 57.551 56.287 0.073 0.000 0.940 56 K CB 0.065 32.599 32.500 0.057 0.000 0.729 56 K HN 0.451 nan 8.250 nan 0.000 0.451 57 E N 0.647 120.889 120.200 0.070 0.000 2.076 57 E HA -0.112 4.238 4.350 0.000 0.000 0.190 57 E C 1.996 178.659 176.600 0.106 0.000 0.979 57 E CA 0.657 57.099 56.400 0.071 0.000 0.807 57 E CB 0.005 29.718 29.700 0.023 0.000 0.761 57 E HN 0.309 nan 8.360 nan 0.000 0.454 58 I N 1.334 121.949 120.570 0.074 0.000 2.546 58 I HA -0.123 4.047 4.170 0.000 0.000 0.255 58 I C 2.078 178.237 176.117 0.071 0.000 1.163 58 I CA 1.035 62.373 61.300 0.064 0.000 1.457 58 I CB -1.136 36.888 38.000 0.039 0.000 1.092 58 I HN 0.034 nan 8.210 nan 0.000 0.434 59 T N 0.674 115.275 114.554 0.079 0.000 2.857 59 T HA -0.131 4.219 4.350 0.000 0.000 0.266 59 T C 1.762 176.499 174.700 0.061 0.000 1.048 59 T CA 1.036 63.169 62.100 0.055 0.000 1.139 59 T CB -0.268 68.629 68.868 0.049 0.000 0.874 59 T HN 0.175 nan 8.240 nan 0.000 0.455 60 F N 1.313 121.264 119.950 -0.000 0.000 2.113 60 F HA 0.019 4.546 4.527 -0.000 0.000 0.297 60 F C 2.120 177.920 175.800 -0.000 0.000 1.103 60 F CA 0.780 58.779 58.000 -0.000 0.000 1.248 60 F CB -0.221 38.779 39.000 -0.000 0.000 0.999 60 F HN -0.005 nan 8.300 nan 0.000 0.475 61 L N 1.251 122.633 121.223 0.264 0.000 1.990 61 L HA -0.313 4.027 4.340 0.000 0.000 0.213 61 L C 2.396 179.304 176.870 0.063 0.000 1.072 61 L CA 2.375 57.312 54.840 0.161 0.000 0.755 61 L CB -1.156 40.967 42.059 0.107 0.000 0.889 61 L HN 0.277 nan 8.230 nan 0.000 0.432 62 K N -0.315 120.104 120.400 0.032 0.000 2.127 62 K HA -0.247 4.073 4.320 0.000 0.000 0.208 62 K C 1.704 178.281 176.600 -0.038 0.000 1.047 62 K CA 1.953 58.238 56.287 -0.002 0.000 0.927 62 K CB -0.040 32.457 32.500 -0.005 0.000 0.716 62 K HN 0.390 nan 8.250 nan 0.000 0.450 63 N N 0.080 118.725 118.700 -0.092 0.000 2.188 63 N HA -0.092 4.648 4.740 0.000 0.000 0.184 63 N C 1.622 177.061 175.510 -0.118 0.000 1.018 63 N CA 1.648 54.610 53.050 -0.147 0.000 0.858 63 N CB -0.630 37.683 38.487 -0.291 0.000 0.989 63 N HN 0.228 nan 8.380 nan 0.000 0.426 64 T N 0.845 115.345 114.554 -0.090 0.000 2.720 64 T HA -0.101 4.249 4.350 0.000 0.000 0.268 64 T C 2.046 176.740 174.700 -0.011 0.000 1.037 64 T CA 1.460 63.544 62.100 -0.027 0.000 1.144 64 T CB -0.321 68.581 68.868 0.056 0.000 0.864 64 T HN 0.270 nan 8.240 nan 0.000 0.444 65 V N -0.676 119.234 119.914 -0.006 0.000 3.041 65 V HA 0.113 4.233 4.120 0.000 0.000 0.260 65 V C 1.979 178.065 176.094 -0.012 0.000 1.105 65 V CA 1.167 63.466 62.300 -0.002 0.000 1.125 65 V CB -0.836 30.989 31.823 0.004 0.000 0.730 65 V HN 0.425 nan 8.190 nan 0.000 0.479 66 M N -0.144 119.442 119.600 -0.024 0.000 2.447 66 M HA 0.076 4.556 4.480 0.000 0.000 0.264 66 M C 1.976 178.260 176.300 -0.027 0.000 1.095 66 M CA 1.375 56.659 55.300 -0.027 0.000 1.125 66 M CB -0.085 32.493 32.600 -0.036 0.000 1.389 66 M HN 0.429 nan 8.290 nan 0.000 0.459 67 E N -0.543 119.638 120.200 -0.031 0.000 2.415 67 E HA 0.012 4.362 4.350 0.000 0.000 0.197 67 E C 0.373 176.965 176.600 -0.014 0.000 1.007 67 E CA -0.198 56.186 56.400 -0.026 0.000 0.890 67 E CB 0.455 30.133 29.700 -0.037 0.000 0.891 67 E HN 0.351 nan 8.360 nan 0.000 0.496 68 C N 2.953 122.247 119.300 -0.009 0.000 2.531 68 C HA -0.058 4.402 4.460 0.000 0.000 0.401 68 C C 1.634 176.623 174.990 -0.002 0.000 1.473 68 C CA -0.231 58.786 59.018 -0.001 0.000 1.472 68 C CB -0.876 26.865 27.740 0.002 0.000 2.429 68 C HN 0.410 nan 8.230 nan 0.000 0.620 69 D N 3.370 123.770 120.400 -0.001 0.000 2.158 69 D HA -0.166 4.474 4.640 0.000 0.000 0.197 69 D C 2.126 178.426 176.300 -0.000 0.000 0.995 69 D CA 1.823 55.822 54.000 -0.001 0.000 0.846 69 D CB 0.083 40.883 40.800 0.000 0.000 0.941 69 D HN 0.871 nan 8.370 nan 0.000 0.456 70 A N 0.481 123.302 122.820 0.001 0.000 1.978 70 A HA -0.197 4.123 4.320 0.000 0.000 0.220 70 A C 2.436 180.020 177.584 0.001 0.000 1.170 70 A CA 1.216 53.255 52.037 0.002 0.000 0.636 70 A CB -0.650 18.352 19.000 0.003 0.000 0.810 70 A HN 0.327 nan 8.150 nan 0.000 0.448 71 C N -1.320 117.980 119.300 -0.000 0.000 6.319 71 C HA 0.429 4.889 4.460 0.000 0.000 0.286 71 C C 2.074 177.063 174.990 -0.002 0.000 1.293 71 C CA -0.066 58.952 59.018 -0.001 0.000 1.885 71 C CB -1.500 26.239 27.740 -0.001 0.000 2.018 71 C HN 0.631 nan 8.230 nan 0.000 0.425 72 G N 0.000 108.798 108.800 -0.003 0.000 5.446 72 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 72 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 72 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 72 G HN 0.000 nan 8.290 nan 0.000 0.925