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_C 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 1.799 122.199 120.400 0.000 0.000 2.352 28 D HA 0.007 4.647 4.640 0.000 0.000 0.232 28 D C 1.405 177.706 176.300 0.000 0.000 1.055 28 D CA 0.491 54.491 54.000 0.000 0.000 0.891 28 D CB 0.351 41.151 40.800 0.000 0.000 0.897 28 D HN 0.143 nan 8.370 nan 0.000 0.529 29 L N 0.770 121.993 121.223 0.000 0.000 2.446 29 L HA 0.230 4.570 4.340 0.000 0.000 0.219 29 L C 2.461 179.331 176.870 0.000 0.000 1.116 29 L CA 0.496 55.336 54.840 0.000 0.000 0.844 29 L CB -0.433 41.626 42.059 0.000 0.000 0.970 29 L HN 0.076 nan 8.230 nan 0.000 0.457 30 A N 0.462 123.282 122.820 0.000 0.000 1.933 30 A HA -0.089 4.231 4.320 0.000 0.000 0.218 30 A C -0.084 177.500 177.584 0.000 0.000 1.175 30 A CA 1.550 53.587 52.037 -0.000 0.000 0.628 30 A CB -1.707 17.293 19.000 -0.000 0.000 0.814 30 A HN 0.352 nan 8.150 nan 0.000 0.444 31 P HA -0.164 nan 4.420 nan 0.000 0.218 31 P C 1.634 178.934 177.300 0.000 0.000 1.149 31 P CA 1.432 64.532 63.100 0.000 0.000 0.817 31 P CB -0.010 31.690 31.700 0.000 0.000 0.785 32 Q N -1.069 118.731 119.800 0.000 0.000 2.187 32 Q HA -0.021 4.319 4.340 0.000 0.000 0.199 32 Q C 2.030 178.030 176.000 0.000 0.000 0.957 32 Q CA 0.855 56.658 55.803 0.000 0.000 0.857 32 Q CB -0.342 28.396 28.738 0.000 0.000 0.929 32 Q HN 0.174 nan 8.270 nan 0.000 0.453 33 M N 0.301 119.901 119.600 0.000 0.000 2.202 33 M HA -0.208 4.272 4.480 0.000 0.000 0.262 33 M C 2.138 178.438 176.300 0.000 0.000 1.063 33 M CA 1.169 56.469 55.300 0.000 0.000 1.097 33 M CB -0.139 32.461 32.600 -0.000 0.000 1.382 33 M HN 0.351 nan 8.290 nan 0.000 0.413 34 L N -0.168 121.055 121.223 0.000 0.000 2.027 34 L HA -0.216 4.124 4.340 0.000 0.000 0.206 34 L C 2.585 179.455 176.870 0.000 0.000 1.074 34 L CA 1.465 56.305 54.840 -0.000 0.000 0.745 34 L CB -0.282 41.777 42.059 -0.000 0.000 0.898 34 L HN 0.250 nan 8.230 nan 0.000 0.433 35 R N -0.481 120.019 120.500 0.000 0.000 2.152 35 R HA -0.146 4.194 4.340 0.000 0.000 0.232 35 R C 1.968 178.268 176.300 0.000 0.000 1.117 35 R CA 0.928 57.028 56.100 0.000 0.000 0.981 35 R CB -0.096 30.204 30.300 0.000 0.000 0.870 35 R HN 0.448 nan 8.270 nan 0.000 0.451 36 E N 0.620 120.820 120.200 0.000 0.000 2.112 36 E HA -0.073 4.277 4.350 0.000 0.000 0.190 36 E C 1.988 178.588 176.600 0.000 0.000 0.979 36 E CA 0.783 57.183 56.400 0.000 0.000 0.814 36 E CB 0.033 29.733 29.700 0.000 0.000 0.762 36 E HN 0.341 nan 8.360 nan 0.000 0.460 37 L N 0.558 121.781 121.223 0.000 0.000 2.478 37 L HA -0.035 4.305 4.340 0.000 0.000 0.223 37 L C 2.526 179.396 176.870 -0.000 0.000 1.140 37 L CA 0.489 55.329 54.840 -0.000 0.000 0.842 37 L CB -0.097 41.962 42.059 -0.000 0.000 0.953 37 L HN 0.096 nan 8.230 nan 0.000 0.452 38 Q N 0.121 119.921 119.800 0.000 0.000 2.123 38 Q HA -0.192 4.149 4.340 0.000 0.000 0.196 38 Q C 1.968 177.968 176.000 0.000 0.000 0.958 38 Q CA 1.010 56.813 55.803 0.000 0.000 0.841 38 Q CB 0.344 29.082 28.738 0.000 0.000 0.915 38 Q HN 0.274 nan 8.270 nan 0.000 0.455 39 E N -0.592 119.608 120.200 0.000 0.000 2.285 39 E HA -0.089 4.261 4.350 0.000 0.000 0.194 39 E C 1.575 178.175 176.600 0.000 0.000 0.997 39 E CA 1.115 57.515 56.400 0.000 0.000 0.845 39 E CB -0.035 29.666 29.700 0.000 0.000 0.782 39 E HN 0.176 nan 8.360 nan 0.000 0.491 40 T N -0.534 114.020 114.554 0.000 0.000 3.055 40 T HA 0.015 4.365 4.350 0.000 0.000 0.265 40 T C 1.302 176.002 174.700 0.000 0.000 1.111 40 T CA 1.076 63.176 62.100 0.000 0.000 1.118 40 T CB -0.129 68.739 68.868 0.000 0.000 0.909 40 T HN 0.134 nan 8.240 nan 0.000 0.501 41 N N 0.290 118.990 118.700 -0.000 0.000 2.415 41 N HA 0.223 4.963 4.740 0.000 0.000 0.174 41 N C 2.000 177.510 175.510 0.000 0.000 1.048 41 N CA 0.831 53.881 53.050 -0.000 0.000 0.895 41 N CB -0.016 38.471 38.487 -0.000 0.000 1.036 41 N HN 0.420 nan 8.380 nan 0.000 0.449 42 A N 1.133 123.953 122.820 0.000 0.000 1.897 42 A HA 0.113 4.433 4.320 0.000 0.000 0.215 42 A C 2.312 179.897 177.584 0.001 0.000 1.181 42 A CA 1.668 53.706 52.037 0.000 0.000 0.620 42 A CB -0.544 18.456 19.000 0.001 0.000 0.821 42 A HN 0.264 nan 8.150 nan 0.000 0.443 43 A N -0.517 122.303 122.820 0.001 0.000 1.873 43 A HA 0.019 4.339 4.320 0.000 0.000 0.215 43 A C 2.097 179.681 177.584 0.001 0.000 1.186 43 A CA 1.618 53.655 52.037 0.001 0.000 0.616 43 A CB -0.670 18.331 19.000 0.001 0.000 0.823 43 A HN 0.620 nan 8.150 nan 0.000 0.442 44 L N -0.452 120.772 121.223 0.000 0.000 2.131 44 L HA -0.185 4.155 4.340 0.000 0.000 0.210 44 L C 2.409 179.279 176.870 -0.000 0.000 1.092 44 L CA 2.161 57.001 54.840 -0.000 0.000 0.759 44 L CB -0.596 41.462 42.059 -0.000 0.000 0.903 44 L HN 0.455 nan 8.230 nan 0.000 0.435 45 Q N -0.368 119.432 119.800 -0.000 0.000 2.124 45 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 45 Q C 1.649 177.649 176.000 0.000 0.000 0.977 45 Q CA 1.916 57.719 55.803 -0.000 0.000 0.850 45 Q CB -0.132 28.606 28.738 0.000 0.000 0.901 45 Q HN 0.596 nan 8.270 nan 0.000 0.429 46 D N -0.678 119.723 120.400 0.001 0.000 2.183 46 D HA -0.077 4.563 4.640 0.000 0.000 0.203 46 D C 1.929 178.230 176.300 0.002 0.000 0.969 46 D CA 0.570 54.571 54.000 0.002 0.000 0.842 46 D CB 0.096 40.897 40.800 0.002 0.000 0.957 46 D HN 0.080 nan 8.370 nan 0.000 0.484 47 V N 0.837 120.751 119.914 0.001 0.000 2.667 47 V HA -0.136 3.984 4.120 0.000 0.000 0.252 47 V C 2.486 178.580 176.094 0.000 0.000 1.065 47 V CA 1.046 63.346 62.300 0.001 0.000 1.083 47 V CB -0.328 31.495 31.823 0.001 0.000 0.692 47 V HN 0.100 nan 8.190 nan 0.000 0.468 48 R N 0.752 121.252 120.500 -0.000 0.000 2.096 48 R HA -0.205 4.135 4.340 0.000 0.000 0.235 48 R C 2.320 178.618 176.300 -0.002 0.000 1.127 48 R CA 2.002 58.101 56.100 -0.002 0.000 0.968 48 R CB -0.024 30.275 30.300 -0.002 0.000 0.861 48 R HN 0.825 nan 8.270 nan 0.000 0.440 49 E N -0.506 119.693 120.200 -0.001 0.000 2.140 49 E HA -0.109 4.241 4.350 0.000 0.000 0.191 49 E C 1.780 178.381 176.600 0.002 0.000 0.973 49 E CA 0.280 56.680 56.400 -0.000 0.000 0.829 49 E CB -0.197 29.504 29.700 0.001 0.000 0.781 49 E HN 0.158 nan 8.360 nan 0.000 0.466 50 L N 1.044 122.269 121.223 0.003 0.000 2.275 50 L HA -0.004 4.336 4.340 0.000 0.000 0.215 50 L C 2.148 179.020 176.870 0.004 0.000 1.119 50 L CA 1.102 55.945 54.840 0.005 0.000 0.790 50 L CB -0.303 41.759 42.059 0.005 0.000 0.919 50 L HN 0.272 nan 8.230 nan 0.000 0.443 51 L N -0.487 120.737 121.223 0.001 0.000 2.102 51 L HA -0.139 4.201 4.340 0.000 0.000 0.202 51 L C 2.732 179.600 176.870 -0.003 0.000 1.076 51 L CA 0.811 55.651 54.840 -0.000 0.000 0.761 51 L CB -0.203 41.855 42.059 -0.002 0.000 0.921 51 L HN 0.314 nan 8.230 nan 0.000 0.444 52 R N -0.787 119.710 120.500 -0.005 0.000 2.241 52 R HA -0.223 4.117 4.340 0.000 0.000 0.224 52 R C 1.938 178.231 176.300 -0.011 0.000 1.101 52 R CA 1.288 57.381 56.100 -0.011 0.000 0.995 52 R CB -0.294 29.998 30.300 -0.012 0.000 0.870 52 R HN 0.293 nan 8.270 nan 0.000 0.463 53 Q N 1.282 121.082 119.800 -0.001 0.000 2.033 53 Q HA -0.112 4.228 4.340 0.000 0.000 0.196 53 Q C 2.100 178.108 176.000 0.013 0.000 0.970 53 Q CA 1.793 57.602 55.803 0.008 0.000 0.828 53 Q CB -0.171 28.576 28.738 0.015 0.000 0.895 53 Q HN 0.531 nan 8.270 nan 0.000 0.440 54 Q N -0.614 119.194 119.800 0.012 0.000 2.234 54 Q HA -0.136 4.204 4.340 0.000 0.000 0.206 54 Q C 1.687 177.692 176.000 0.009 0.000 0.980 54 Q CA 1.490 57.303 55.803 0.015 0.000 0.869 54 Q CB 0.160 28.905 28.738 0.011 0.000 0.912 54 Q HN 0.316 nan 8.270 nan 0.000 0.436 55 V N 0.746 120.656 119.914 -0.006 0.000 2.323 55 V HA -0.239 3.881 4.120 0.000 0.000 0.244 55 V C 2.067 178.138 176.094 -0.037 0.000 1.041 55 V CA 1.976 64.264 62.300 -0.019 0.000 1.025 55 V CB -0.430 31.376 31.823 -0.027 0.000 0.656 55 V HN 0.307 nan 8.190 nan 0.000 0.451 56 K N -0.070 120.300 120.400 -0.051 0.000 2.026 56 K HA -0.159 4.161 4.320 0.000 0.000 0.208 56 K C 2.214 178.787 176.600 -0.046 0.000 1.048 56 K CA 1.447 57.665 56.287 -0.115 0.000 0.929 56 K CB -0.245 32.192 32.500 -0.104 0.000 0.713 56 K HN 0.416 nan 8.250 nan 0.000 0.439 57 E N 1.022 121.261 120.200 0.066 0.000 2.085 57 E HA -0.177 4.173 4.350 0.000 0.000 0.194 57 E C 2.124 178.804 176.600 0.133 0.000 0.994 57 E CA 1.114 57.608 56.400 0.156 0.000 0.801 57 E CB -0.252 29.509 29.700 0.102 0.000 0.743 57 E HN 0.376 nan 8.360 nan 0.000 0.453 58 I N 1.015 121.623 120.570 0.063 0.000 2.252 58 I HA -0.226 3.944 4.170 0.000 0.000 0.245 58 I C 2.371 178.517 176.117 0.049 0.000 1.102 58 I CA 1.209 62.538 61.300 0.049 0.000 1.385 58 I CB -0.430 37.583 38.000 0.022 0.000 1.064 58 I HN 0.068 nan 8.210 nan 0.000 0.414 59 T N 0.736 115.293 114.554 0.005 0.000 2.720 59 T HA -0.205 4.145 4.350 0.000 0.000 0.268 59 T C 1.749 176.480 174.700 0.051 0.000 1.037 59 T CA 1.578 63.662 62.100 -0.027 0.000 1.144 59 T CB -0.423 68.365 68.868 -0.134 0.000 0.864 59 T HN 0.239 nan 8.240 nan 0.000 0.444 60 F N 0.289 120.239 119.950 -0.000 0.000 2.134 60 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 60 F C 2.187 177.987 175.800 -0.000 0.000 1.097 60 F CA 0.195 58.195 58.000 -0.000 0.000 1.264 60 F CB -0.118 38.882 39.000 -0.000 0.000 1.001 60 F HN 0.103 nan 8.300 nan 0.000 0.479 61 L N 0.926 122.275 121.223 0.209 0.000 2.083 61 L HA -0.215 4.125 4.340 0.000 0.000 0.209 61 L C 2.241 179.160 176.870 0.082 0.000 1.083 61 L CA 1.779 56.682 54.840 0.107 0.000 0.752 61 L CB -0.825 41.279 42.059 0.075 0.000 0.899 61 L HN -0.018 nan 8.230 nan 0.000 0.433 62 K N -0.598 119.851 120.400 0.082 0.000 2.057 62 K HA -0.183 4.137 4.320 0.000 0.000 0.206 62 K C 1.848 178.486 176.600 0.064 0.000 1.050 62 K CA 1.768 58.089 56.287 0.056 0.000 0.935 62 K CB -0.099 32.424 32.500 0.039 0.000 0.715 62 K HN 0.434 nan 8.250 nan 0.000 0.439 63 N N 0.058 118.818 118.700 0.101 0.000 2.069 63 N HA -0.169 4.571 4.740 0.000 0.000 0.191 63 N C 1.715 177.269 175.510 0.074 0.000 1.031 63 N CA 2.403 55.516 53.050 0.104 0.000 0.852 63 N CB -0.349 38.250 38.487 0.187 0.000 1.018 63 N HN 0.401 nan 8.380 nan 0.000 0.423 64 T N -1.545 113.050 114.554 0.068 0.000 2.759 64 T HA -0.098 4.252 4.350 0.000 0.000 0.269 64 T C 1.932 176.646 174.700 0.023 0.000 1.042 64 T CA 1.179 63.296 62.100 0.029 0.000 1.140 64 T CB -0.791 68.083 68.868 0.010 0.000 0.864 64 T HN -0.036 nan 8.240 nan 0.000 0.455 65 V N 1.420 121.351 119.914 0.028 0.000 2.548 65 V HA -0.065 4.056 4.120 0.000 0.000 0.249 65 V C 2.797 178.903 176.094 0.019 0.000 1.055 65 V CA 1.289 63.601 62.300 0.021 0.000 1.065 65 V CB -0.726 31.110 31.823 0.021 0.000 0.681 65 V HN 0.390 nan 8.190 nan 0.000 0.462 66 M N 0.910 120.524 119.600 0.024 0.000 2.159 66 M HA -0.139 4.341 4.480 0.000 0.000 0.263 66 M C 1.704 178.014 176.300 0.017 0.000 1.063 66 M CA 1.445 56.758 55.300 0.021 0.000 1.110 66 M CB -1.004 31.611 32.600 0.025 0.000 1.374 66 M HN 0.698 nan 8.290 nan 0.000 0.411 67 E N -0.656 119.555 120.200 0.018 0.000 2.338 67 E HA 0.153 4.503 4.350 0.000 0.000 0.231 67 E C -0.454 176.151 176.600 0.009 0.000 1.231 67 E CA -0.307 56.101 56.400 0.013 0.000 1.490 67 E CB -0.355 29.353 29.700 0.015 0.000 1.360 67 E HN 0.198 nan 8.360 nan 0.000 0.435 68 C N 1.989 121.294 119.300 0.008 0.000 2.203 68 C HA 0.200 4.660 4.460 0.000 0.000 0.325 68 C C 0.894 175.887 174.990 0.004 0.000 1.156 68 C CA -0.564 58.457 59.018 0.005 0.000 1.597 68 C CB -0.624 27.120 27.740 0.006 0.000 2.148 68 C HN 0.520 nan 8.230 nan 0.000 0.472 69 D N 2.924 123.326 120.400 0.003 0.000 2.190 69 D HA -0.122 4.519 4.640 0.000 0.000 0.200 69 D C 2.130 178.431 176.300 0.002 0.000 0.992 69 D CA 1.745 55.747 54.000 0.002 0.000 0.854 69 D CB 0.140 40.940 40.800 0.001 0.000 0.936 69 D HN 0.767 nan 8.370 nan 0.000 0.462 70 A N -0.122 122.699 122.820 0.002 0.000 1.978 70 A HA -0.211 4.109 4.320 0.000 0.000 0.220 70 A C 2.143 179.728 177.584 0.002 0.000 1.170 70 A CA 1.147 53.185 52.037 0.002 0.000 0.636 70 A CB -0.787 18.213 19.000 0.001 0.000 0.810 70 A HN 0.408 nan 8.150 nan 0.000 0.448 71 C N -1.601 117.701 119.300 0.003 0.000 2.500 71 C HA 0.487 4.947 4.460 0.000 0.000 0.273 71 C C 1.481 176.473 174.990 0.004 0.000 1.428 71 C CA 0.385 59.405 59.018 0.004 0.000 1.766 71 C CB -1.572 26.171 27.740 0.005 0.000 1.817 71 C HN 1.052 nan 8.230 nan 0.000 0.543 72 G N 0.000 108.802 108.800 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 45.102 45.100 0.003 0.000 0.502 72 G HN 0.000 nan 8.290 nan 0.000 0.925