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_A 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 0.802 121.202 120.400 -0.000 0.000 2.468 28 D HA 0.196 4.836 4.640 0.000 0.000 0.243 28 D C 1.838 178.138 176.300 -0.000 0.000 0.994 28 D CA 0.971 54.971 54.000 -0.000 0.000 0.932 28 D CB 0.437 41.237 40.800 -0.000 0.000 1.078 28 D HN 0.125 nan 8.370 nan 0.000 0.473 29 L N 0.677 121.900 121.223 -0.000 0.000 2.477 29 L HA 0.359 4.699 4.340 0.000 0.000 0.220 29 L C 2.173 179.043 176.870 -0.000 0.000 1.106 29 L CA 0.337 55.177 54.840 -0.000 0.000 0.851 29 L CB -1.564 40.495 42.059 -0.000 0.000 0.994 29 L HN -0.083 nan 8.230 nan 0.000 0.462 30 A N 1.470 124.290 122.820 -0.000 0.000 1.892 30 A HA -0.139 4.181 4.320 0.000 0.000 0.218 30 A C 0.148 177.732 177.584 -0.000 0.000 1.188 30 A CA 1.811 53.848 52.037 -0.000 0.000 0.631 30 A CB -1.739 17.261 19.000 -0.000 0.000 0.822 30 A HN 0.305 nan 8.150 nan 0.000 0.447 31 P HA -0.108 nan 4.420 nan 0.000 0.221 31 P C 1.428 178.727 177.300 -0.000 0.000 1.150 31 P CA 1.125 64.225 63.100 -0.000 0.000 0.800 31 P CB -0.019 31.681 31.700 -0.000 0.000 0.787 32 Q N -1.574 118.226 119.800 -0.000 0.000 2.331 32 Q HA 0.084 4.424 4.340 0.000 0.000 0.203 32 Q C 1.887 177.887 176.000 -0.000 0.000 0.944 32 Q CA 0.854 56.657 55.803 -0.000 0.000 0.892 32 Q CB -0.226 28.512 28.738 -0.000 0.000 0.983 32 Q HN 0.324 nan 8.270 nan 0.000 0.482 33 M N -0.198 119.402 119.600 -0.000 0.000 2.562 33 M HA -0.054 4.426 4.480 0.000 0.000 0.257 33 M C 1.670 177.970 176.300 -0.000 0.000 1.099 33 M CA 0.619 55.919 55.300 -0.000 0.000 1.099 33 M CB 0.102 32.702 32.600 -0.000 0.000 1.427 33 M HN 0.198 nan 8.290 nan 0.000 0.489 34 L N 0.017 121.240 121.223 -0.000 0.000 2.221 34 L HA 0.066 4.407 4.340 0.000 0.000 0.202 34 L C 2.455 179.325 176.870 -0.000 0.000 1.074 34 L CA 1.384 56.224 54.840 -0.000 0.000 0.795 34 L CB -0.405 41.654 42.059 -0.000 0.000 0.960 34 L HN 0.054 nan 8.230 nan 0.000 0.458 35 R N 0.132 120.632 120.500 -0.000 0.000 2.083 35 R HA -0.124 4.216 4.340 0.000 0.000 0.237 35 R C 2.037 178.337 176.300 -0.000 0.000 1.137 35 R CA 1.450 57.550 56.100 -0.000 0.000 0.951 35 R CB -0.519 29.781 30.300 -0.000 0.000 0.851 35 R HN 0.439 nan 8.270 nan 0.000 0.434 36 E N 0.739 120.939 120.200 -0.000 0.000 2.077 36 E HA -0.150 4.200 4.350 0.000 0.000 0.193 36 E C 2.064 178.664 176.600 -0.000 0.000 0.989 36 E CA 0.534 56.934 56.400 -0.000 0.000 0.800 36 E CB -0.313 29.387 29.700 -0.000 0.000 0.746 36 E HN 0.138 nan 8.360 nan 0.000 0.452 37 L N 1.428 122.651 121.223 -0.000 0.000 2.012 37 L HA -0.209 4.131 4.340 0.000 0.000 0.210 37 L C 2.285 179.155 176.870 -0.000 0.000 1.073 37 L CA 1.749 56.589 54.840 -0.000 0.000 0.748 37 L CB -1.010 41.049 42.059 0.000 0.000 0.891 37 L HN 0.210 nan 8.230 nan 0.000 0.431 38 Q N -0.910 118.890 119.800 -0.000 0.000 2.170 38 Q HA -0.200 4.140 4.340 0.000 0.000 0.203 38 Q C 1.820 177.819 176.000 -0.000 0.000 0.976 38 Q CA 1.207 57.010 55.803 -0.000 0.000 0.858 38 Q CB 0.023 28.761 28.738 -0.000 0.000 0.907 38 Q HN 0.467 nan 8.270 nan 0.000 0.433 39 E N -0.194 120.006 120.200 -0.000 0.000 2.285 39 E HA -0.061 4.289 4.350 0.000 0.000 0.194 39 E C 1.827 178.426 176.600 -0.000 0.000 0.997 39 E CA 0.838 57.238 56.400 -0.000 0.000 0.845 39 E CB 0.027 29.727 29.700 -0.000 0.000 0.782 39 E HN 0.304 nan 8.360 nan 0.000 0.491 40 T N 1.117 115.671 114.554 -0.000 0.000 2.904 40 T HA -0.063 4.287 4.350 0.000 0.000 0.267 40 T C 1.593 176.293 174.700 -0.000 0.000 1.059 40 T CA 1.186 63.286 62.100 -0.000 0.000 1.137 40 T CB -0.144 68.724 68.868 0.000 0.000 0.879 40 T HN 0.245 nan 8.240 nan 0.000 0.467 41 N N 0.953 119.653 118.700 -0.000 0.000 2.290 41 N HA 0.147 4.887 4.740 0.000 0.000 0.179 41 N C 2.209 177.719 175.510 -0.000 0.000 1.016 41 N CA 0.679 53.728 53.050 0.000 0.000 0.871 41 N CB -0.126 38.361 38.487 0.000 0.000 0.987 41 N HN 0.286 nan 8.380 nan 0.000 0.431 42 A N 1.334 124.153 122.820 -0.000 0.000 1.908 42 A HA -0.086 4.234 4.320 0.000 0.000 0.218 42 A C 2.309 179.893 177.584 -0.001 0.000 1.181 42 A CA 1.854 53.891 52.037 -0.001 0.000 0.627 42 A CB -0.951 18.048 19.000 -0.001 0.000 0.818 42 A HN 0.341 nan 8.150 nan 0.000 0.445 43 A N -0.726 122.093 122.820 -0.001 0.000 1.858 43 A HA -0.028 4.292 4.320 0.000 0.000 0.216 43 A C 2.064 179.648 177.584 -0.001 0.000 1.190 43 A CA 1.688 53.725 52.037 -0.001 0.000 0.617 43 A CB -0.697 18.303 19.000 -0.001 0.000 0.827 43 A HN 0.648 nan 8.150 nan 0.000 0.443 44 L N -0.757 120.466 121.223 -0.000 0.000 2.353 44 L HA -0.119 4.222 4.340 0.000 0.000 0.220 44 L C 2.275 179.145 176.870 0.000 0.000 1.133 44 L CA 1.943 56.783 54.840 0.000 0.000 0.798 44 L CB -0.503 41.556 42.059 0.000 0.000 0.922 44 L HN 0.446 nan 8.230 nan 0.000 0.445 45 Q N -0.536 119.264 119.800 -0.000 0.000 2.096 45 Q HA -0.140 4.200 4.340 0.000 0.000 0.197 45 Q C 1.729 177.728 176.000 -0.000 0.000 0.964 45 Q CA 1.838 57.641 55.803 -0.000 0.000 0.838 45 Q CB -0.019 28.719 28.738 -0.000 0.000 0.906 45 Q HN 0.512 nan 8.270 nan 0.000 0.444 46 D N -1.278 119.122 120.400 -0.001 0.000 2.149 46 D HA -0.093 4.547 4.640 0.000 0.000 0.201 46 D C 1.714 178.013 176.300 -0.001 0.000 0.972 46 D CA 0.896 54.895 54.000 -0.001 0.000 0.835 46 D CB 0.101 40.900 40.800 -0.002 0.000 0.966 46 D HN 0.062 nan 8.370 nan 0.000 0.476 47 V N 0.472 120.385 119.914 -0.001 0.000 2.490 47 V HA -0.201 3.919 4.120 0.000 0.000 0.250 47 V C 2.366 178.460 176.094 0.000 0.000 1.061 47 V CA 1.442 63.742 62.300 -0.000 0.000 1.064 47 V CB -0.375 31.448 31.823 -0.000 0.000 0.670 47 V HN 0.136 nan 8.190 nan 0.000 0.461 48 R N 0.677 121.178 120.500 0.000 0.000 2.075 48 R HA -0.185 4.156 4.340 0.000 0.000 0.232 48 R C 2.344 178.645 176.300 0.001 0.000 1.126 48 R CA 1.836 57.937 56.100 0.001 0.000 0.963 48 R CB -0.120 30.181 30.300 0.001 0.000 0.858 48 R HN 0.809 nan 8.270 nan 0.000 0.435 49 E N -0.283 119.918 120.200 0.000 0.000 2.371 49 E HA -0.128 4.222 4.350 0.000 0.000 0.194 49 E C 1.725 178.324 176.600 -0.001 0.000 1.012 49 E CA 0.308 56.708 56.400 -0.000 0.000 0.860 49 E CB -0.015 29.684 29.700 -0.001 0.000 0.811 49 E HN 0.192 nan 8.360 nan 0.000 0.502 50 L N 1.119 122.341 121.223 -0.001 0.000 2.072 50 L HA 0.012 4.352 4.340 0.000 0.000 0.205 50 L C 2.250 179.119 176.870 -0.001 0.000 1.079 50 L CA 1.290 56.129 54.840 -0.002 0.000 0.752 50 L CB -0.477 41.581 42.059 -0.002 0.000 0.906 50 L HN 0.237 nan 8.230 nan 0.000 0.436 51 L N -1.187 120.037 121.223 0.001 0.000 2.093 51 L HA -0.205 4.135 4.340 0.000 0.000 0.208 51 L C 2.690 179.563 176.870 0.005 0.000 1.085 51 L CA 0.929 55.771 54.840 0.003 0.000 0.755 51 L CB -0.302 41.759 42.059 0.004 0.000 0.904 51 L HN 0.255 nan 8.230 nan 0.000 0.435 52 R N -0.617 119.886 120.500 0.004 0.000 2.091 52 R HA -0.234 4.106 4.340 0.000 0.000 0.238 52 R C 2.216 178.520 176.300 0.007 0.000 1.136 52 R CA 1.499 57.603 56.100 0.006 0.000 0.959 52 R CB -0.315 29.988 30.300 0.005 0.000 0.856 52 R HN 0.458 nan 8.270 nan 0.000 0.437 53 Q N 0.672 120.473 119.800 0.002 0.000 2.123 53 Q HA -0.188 4.152 4.340 0.000 0.000 0.199 53 Q C 2.147 178.147 176.000 0.000 0.000 0.966 53 Q CA 1.257 57.059 55.803 -0.002 0.000 0.845 53 Q CB 0.183 28.915 28.738 -0.010 0.000 0.907 53 Q HN 0.368 nan 8.270 nan 0.000 0.439 54 Q N -0.346 119.455 119.800 0.002 0.000 2.119 54 Q HA -0.122 4.218 4.340 0.000 0.000 0.201 54 Q C 1.944 177.953 176.000 0.015 0.000 0.972 54 Q CA 1.387 57.193 55.803 0.006 0.000 0.847 54 Q CB 0.210 28.951 28.738 0.005 0.000 0.903 54 Q HN 0.270 nan 8.270 nan 0.000 0.433 55 V N 1.043 120.967 119.914 0.017 0.000 2.295 55 V HA -0.229 3.891 4.120 0.000 0.000 0.246 55 V C 2.302 178.419 176.094 0.038 0.000 1.049 55 V CA 1.954 64.269 62.300 0.024 0.000 1.024 55 V CB -0.534 31.300 31.823 0.020 0.000 0.648 55 V HN 0.239 nan 8.190 nan 0.000 0.447 56 K N 0.251 120.674 120.400 0.038 0.000 2.057 56 K HA -0.136 4.184 4.320 0.000 0.000 0.207 56 K C 2.126 178.780 176.600 0.090 0.000 1.049 56 K CA 1.304 57.628 56.287 0.062 0.000 0.931 56 K CB -0.339 32.189 32.500 0.047 0.000 0.714 56 K HN 0.427 nan 8.250 nan 0.000 0.440 57 E N 0.227 120.455 120.200 0.047 0.000 2.051 57 E HA -0.164 4.186 4.350 0.000 0.000 0.192 57 E C 2.156 178.816 176.600 0.100 0.000 0.991 57 E CA 1.211 57.634 56.400 0.038 0.000 0.799 57 E CB -0.233 29.462 29.700 -0.009 0.000 0.748 57 E HN 0.373 nan 8.360 nan 0.000 0.449 58 I N 1.103 121.715 120.570 0.070 0.000 2.361 58 I HA -0.209 3.961 4.170 0.000 0.000 0.251 58 I C 2.032 178.198 176.117 0.081 0.000 1.133 58 I CA 1.093 62.433 61.300 0.067 0.000 1.413 58 I CB -0.140 37.884 38.000 0.040 0.000 1.073 58 I HN 0.052 nan 8.210 nan 0.000 0.424 59 T N 0.084 114.692 114.554 0.091 0.000 3.023 59 T HA -0.090 4.260 4.350 0.000 0.000 0.266 59 T C 1.504 176.259 174.700 0.092 0.000 1.093 59 T CA 0.734 62.877 62.100 0.073 0.000 1.129 59 T CB -0.160 68.744 68.868 0.060 0.000 0.899 59 T HN 0.239 nan 8.240 nan 0.000 0.491 60 F N 1.611 121.561 119.950 -0.000 0.000 2.187 60 F HA 0.180 4.707 4.527 -0.000 0.000 0.295 60 F C 1.941 177.741 175.800 -0.000 0.000 1.091 60 F CA 0.430 58.430 58.000 -0.000 0.000 1.308 60 F CB -0.278 38.722 39.000 -0.000 0.000 1.030 60 F HN -0.015 nan 8.300 nan 0.000 0.487 61 L N 1.088 122.481 121.223 0.283 0.000 2.083 61 L HA -0.219 4.121 4.340 0.000 0.000 0.209 61 L C 2.256 179.164 176.870 0.064 0.000 1.083 61 L CA 1.938 56.883 54.840 0.175 0.000 0.752 61 L CB -1.033 41.100 42.059 0.123 0.000 0.899 61 L HN 0.273 nan 8.230 nan 0.000 0.433 62 K N 0.326 120.749 120.400 0.037 0.000 1.984 62 K HA -0.210 4.110 4.320 0.000 0.000 0.209 62 K C 1.767 178.344 176.600 -0.038 0.000 1.046 62 K CA 1.982 58.270 56.287 0.002 0.000 0.934 62 K CB -0.208 32.294 32.500 0.003 0.000 0.717 62 K HN 0.462 nan 8.250 nan 0.000 0.438 63 N N -0.381 118.269 118.700 -0.083 0.000 2.094 63 N HA -0.159 4.581 4.740 0.000 0.000 0.191 63 N C 1.612 177.033 175.510 -0.149 0.000 1.023 63 N CA 1.975 54.942 53.050 -0.137 0.000 0.857 63 N CB -0.121 38.231 38.487 -0.225 0.000 1.013 63 N HN 0.272 nan 8.380 nan 0.000 0.426 64 T N 0.386 114.840 114.554 -0.167 0.000 2.674 64 T HA -0.084 4.266 4.350 0.000 0.000 0.265 64 T C 2.117 176.791 174.700 -0.043 0.000 1.039 64 T CA 0.889 62.923 62.100 -0.110 0.000 1.150 64 T CB -0.312 68.546 68.868 -0.016 0.000 0.864 64 T HN 0.009 nan 8.240 nan 0.000 0.427 65 V N 1.390 121.293 119.914 -0.020 0.000 2.490 65 V HA -0.172 3.948 4.120 0.000 0.000 0.250 65 V C 2.443 178.526 176.094 -0.018 0.000 1.061 65 V CA 1.523 63.818 62.300 -0.007 0.000 1.064 65 V CB -0.647 31.178 31.823 0.004 0.000 0.670 65 V HN 0.474 nan 8.190 nan 0.000 0.461 66 M N -0.665 118.917 119.600 -0.031 0.000 2.065 66 M HA -0.161 4.319 4.480 0.000 0.000 0.259 66 M C 2.111 178.393 176.300 -0.031 0.000 1.069 66 M CA 1.710 56.991 55.300 -0.031 0.000 1.110 66 M CB -0.445 32.131 32.600 -0.039 0.000 1.328 66 M HN 0.207 nan 8.290 nan 0.000 0.405 67 E N -0.024 120.151 120.200 -0.042 0.000 2.516 67 E HA -0.050 4.300 4.350 0.000 0.000 0.199 67 E C 0.243 176.828 176.600 -0.024 0.000 1.069 67 E CA 0.137 56.515 56.400 -0.037 0.000 0.876 67 E CB -0.768 28.901 29.700 -0.050 0.000 0.843 67 E HN 0.429 nan 8.360 nan 0.000 0.530 68 C N 3.353 122.641 119.300 -0.019 0.000 2.638 68 C HA -0.049 4.411 4.460 0.000 0.000 0.400 68 C C 0.355 175.340 174.990 -0.007 0.000 1.421 68 C CA -0.771 58.242 59.018 -0.009 0.000 1.492 68 C CB -0.983 26.754 27.740 -0.005 0.000 2.372 68 C HN 0.127 nan 8.230 nan 0.000 0.618 69 D N 5.077 125.473 120.400 -0.006 0.000 2.671 69 D HA 0.328 4.968 4.640 0.000 0.000 0.228 69 D C 0.823 177.122 176.300 -0.002 0.000 1.102 69 D CA 0.911 54.908 54.000 -0.005 0.000 1.044 69 D CB 0.317 41.114 40.800 -0.004 0.000 1.113 69 D HN 0.846 nan 8.370 nan 0.000 0.480 70 A N -0.533 122.286 122.820 -0.002 0.000 2.558 70 A HA 0.028 4.348 4.320 0.000 0.000 0.153 70 A C 1.426 179.010 177.584 -0.001 0.000 1.751 70 A CA -0.166 51.870 52.037 -0.001 0.000 1.222 70 A CB -0.101 18.899 19.000 0.001 0.000 1.413 70 A HN 0.496 nan 8.150 nan 0.000 0.398 71 C N -0.828 118.471 119.300 -0.003 0.000 2.877 71 C HA 0.636 5.096 4.460 0.000 0.000 0.273 71 C C 1.660 176.648 174.990 -0.004 0.000 1.717 71 C CA 1.172 60.188 59.018 -0.003 0.000 1.786 71 C CB -0.082 27.657 27.740 -0.003 0.000 1.687 71 C HN 1.928 nan 8.230 nan 0.000 0.748 72 G N 0.000 108.796 108.800 -0.006 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 45.096 45.100 -0.007 0.000 0.502 72 G HN 0.000 nan 8.290 nan 0.000 0.925