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_E 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 3.244 123.643 120.400 -0.000 0.000 7.011 28 D HA -0.103 4.537 4.640 -0.000 0.000 0.125 28 D C 0.602 176.902 176.300 -0.000 0.000 1.093 28 D CA 0.985 54.984 54.000 -0.000 0.000 0.765 28 D CB 0.282 41.082 40.800 -0.000 0.000 1.507 28 D HN 0.443 nan 8.370 nan 0.000 0.865 29 L N 2.664 123.887 121.223 -0.001 0.000 5.779 29 L HA 0.078 4.418 4.340 -0.000 0.000 0.585 29 L C 1.401 178.270 176.870 -0.001 0.000 0.604 29 L CA 0.750 55.590 54.840 -0.001 0.000 2.463 29 L CB -1.146 40.913 42.059 -0.001 0.000 1.850 29 L HN 0.512 nan 8.230 nan 0.000 0.564 30 A N 1.098 123.918 122.820 -0.001 0.000 1.898 30 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 30 A C -0.522 177.061 177.584 -0.001 0.000 1.181 30 A CA 1.615 53.651 52.037 -0.001 0.000 0.620 30 A CB -1.136 17.864 19.000 -0.001 0.000 0.819 30 A HN 0.365 nan 8.150 nan 0.000 0.442 31 P HA -0.175 nan 4.420 nan 0.000 0.215 31 P C 1.289 178.588 177.300 -0.001 0.000 1.153 31 P CA 1.311 64.411 63.100 -0.001 0.000 0.853 31 P CB -0.070 31.630 31.700 -0.000 0.000 0.788 32 Q N -1.077 118.722 119.800 -0.001 0.000 2.123 32 Q HA -0.031 4.309 4.340 -0.000 0.000 0.199 32 Q C 2.129 178.129 176.000 -0.001 0.000 0.966 32 Q CA 1.287 57.089 55.803 -0.001 0.000 0.845 32 Q CB -1.088 27.649 28.738 -0.001 0.000 0.907 32 Q HN 0.389 nan 8.270 nan 0.000 0.439 33 M N 0.055 119.655 119.600 -0.001 0.000 2.296 33 M HA -0.092 4.388 4.480 -0.000 0.000 0.265 33 M C 1.898 178.197 176.300 -0.001 0.000 1.064 33 M CA 0.742 56.042 55.300 -0.001 0.000 1.109 33 M CB -0.134 32.465 32.600 -0.001 0.000 1.396 33 M HN 0.137 nan 8.290 nan 0.000 0.430 34 L N 0.643 121.865 121.223 -0.001 0.000 2.072 34 L HA -0.139 4.201 4.340 -0.000 0.000 0.205 34 L C 2.478 179.348 176.870 -0.001 0.000 1.079 34 L CA 1.851 56.690 54.840 -0.001 0.000 0.752 34 L CB -0.773 41.285 42.059 -0.001 0.000 0.906 34 L HN 0.171 nan 8.230 nan 0.000 0.436 35 R N 0.244 120.744 120.500 -0.001 0.000 2.080 35 R HA -0.216 4.123 4.340 -0.000 0.000 0.236 35 R C 2.042 178.342 176.300 -0.001 0.000 1.137 35 R CA 2.015 58.115 56.100 -0.001 0.000 0.943 35 R CB -0.972 29.328 30.300 -0.001 0.000 0.846 35 R HN 0.318 nan 8.270 nan 0.000 0.431 36 E N -0.324 119.875 120.200 -0.001 0.000 2.204 36 E HA -0.081 4.268 4.350 -0.000 0.000 0.195 36 E C 1.643 178.242 176.600 -0.001 0.000 0.990 36 E CA 0.933 57.332 56.400 -0.001 0.000 0.821 36 E CB -0.188 29.511 29.700 -0.001 0.000 0.750 36 E HN 0.283 nan 8.360 nan 0.000 0.477 37 L N 0.252 121.474 121.223 -0.001 0.000 2.162 37 L HA -0.045 4.295 4.340 -0.000 0.000 0.205 37 L C 2.029 178.898 176.870 -0.002 0.000 1.086 37 L CA 1.442 56.281 54.840 -0.001 0.000 0.778 37 L CB -0.371 41.687 42.059 -0.001 0.000 0.928 37 L HN 0.124 nan 8.230 nan 0.000 0.446 38 Q N -0.805 118.994 119.800 -0.001 0.000 2.119 38 Q HA -0.199 4.141 4.340 -0.000 0.000 0.201 38 Q C 1.979 177.978 176.000 -0.001 0.000 0.972 38 Q CA 1.361 57.163 55.803 -0.001 0.000 0.847 38 Q CB -0.071 28.666 28.738 -0.001 0.000 0.903 38 Q HN 0.561 nan 8.270 nan 0.000 0.433 39 E N -0.033 120.166 120.200 -0.001 0.000 2.106 39 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 39 E C 1.925 178.524 176.600 -0.002 0.000 0.984 39 E CA 1.226 57.625 56.400 -0.001 0.000 0.806 39 E CB 0.086 29.785 29.700 -0.001 0.000 0.750 39 E HN 0.272 nan 8.360 nan 0.000 0.458 40 T N 1.037 115.590 114.554 -0.002 0.000 2.788 40 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 40 T C 1.477 176.175 174.700 -0.002 0.000 1.044 40 T CA 1.026 63.125 62.100 -0.002 0.000 1.139 40 T CB -0.181 68.686 68.868 -0.002 0.000 0.867 40 T HN 0.226 nan 8.240 nan 0.000 0.454 41 N N 0.425 119.124 118.700 -0.002 0.000 2.416 41 N HA 0.120 4.860 4.740 -0.000 0.000 0.177 41 N C 2.070 177.578 175.510 -0.003 0.000 1.036 41 N CA 0.545 53.593 53.050 -0.003 0.000 0.901 41 N CB 0.036 38.522 38.487 -0.002 0.000 0.976 41 N HN 0.327 nan 8.380 nan 0.000 0.444 42 A N 1.444 124.263 122.820 -0.002 0.000 1.898 42 A HA 0.138 4.458 4.320 -0.000 0.000 0.214 42 A C 2.367 179.949 177.584 -0.002 0.000 1.183 42 A CA 1.289 53.325 52.037 -0.002 0.000 0.622 42 A CB -0.528 18.471 19.000 -0.002 0.000 0.824 42 A HN 0.270 nan 8.150 nan 0.000 0.444 43 A N -0.437 122.381 122.820 -0.002 0.000 1.858 43 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 43 A C 2.093 179.675 177.584 -0.003 0.000 1.190 43 A CA 1.706 53.742 52.037 -0.003 0.000 0.617 43 A CB -0.715 18.283 19.000 -0.003 0.000 0.827 43 A HN 0.555 nan 8.150 nan 0.000 0.443 44 L N -0.085 121.136 121.223 -0.004 0.000 2.191 44 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 44 L C 2.542 179.409 176.870 -0.005 0.000 1.103 44 L CA 2.350 57.187 54.840 -0.004 0.000 0.769 44 L CB -0.582 41.474 42.059 -0.004 0.000 0.908 44 L HN 0.636 nan 8.230 nan 0.000 0.438 45 Q N -0.938 118.860 119.800 -0.004 0.000 2.124 45 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 45 Q C 1.495 177.492 176.000 -0.005 0.000 0.977 45 Q CA 2.034 57.834 55.803 -0.004 0.000 0.850 45 Q CB 0.070 28.806 28.738 -0.003 0.000 0.901 45 Q HN 0.528 nan 8.270 nan 0.000 0.429 46 D N -0.630 119.768 120.400 -0.005 0.000 2.120 46 D HA -0.103 4.537 4.640 -0.000 0.000 0.202 46 D C 1.910 178.206 176.300 -0.006 0.000 0.972 46 D CA 0.983 54.980 54.000 -0.005 0.000 0.837 46 D CB -0.149 40.649 40.800 -0.004 0.000 0.989 46 D HN 0.083 nan 8.370 nan 0.000 0.469 47 V N 1.036 120.946 119.914 -0.006 0.000 2.469 47 V HA -0.245 3.875 4.120 -0.000 0.000 0.251 47 V C 2.473 178.561 176.094 -0.010 0.000 1.064 47 V CA 1.488 63.784 62.300 -0.008 0.000 1.066 47 V CB -0.419 31.400 31.823 -0.007 0.000 0.667 47 V HN 0.178 nan 8.190 nan 0.000 0.461 48 R N -0.149 120.346 120.500 -0.009 0.000 2.070 48 R HA -0.181 4.159 4.340 -0.000 0.000 0.232 48 R C 2.407 178.699 176.300 -0.013 0.000 1.138 48 R CA 1.733 57.826 56.100 -0.011 0.000 0.936 48 R CB -0.251 30.044 30.300 -0.009 0.000 0.839 48 R HN 0.413 nan 8.270 nan 0.000 0.429 49 E N 0.748 120.941 120.200 -0.012 0.000 2.153 49 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 49 E C 2.108 178.699 176.600 -0.016 0.000 0.988 49 E CA 0.847 57.240 56.400 -0.013 0.000 0.811 49 E CB -0.120 29.574 29.700 -0.009 0.000 0.746 49 E HN 0.378 nan 8.360 nan 0.000 0.466 50 L N 0.164 121.379 121.223 -0.014 0.000 2.046 50 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 50 L C 2.527 179.385 176.870 -0.021 0.000 1.077 50 L CA 0.787 55.619 54.840 -0.015 0.000 0.747 50 L CB -0.283 41.769 42.059 -0.011 0.000 0.896 50 L HN 0.125 nan 8.230 nan 0.000 0.432 51 L N -0.927 120.283 121.223 -0.021 0.000 2.217 51 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 51 L C 2.724 179.573 176.870 -0.035 0.000 1.107 51 L CA 0.909 55.733 54.840 -0.026 0.000 0.783 51 L CB -0.346 41.700 42.059 -0.021 0.000 0.919 51 L HN 0.224 nan 8.230 nan 0.000 0.442 52 R N -0.669 119.811 120.500 -0.034 0.000 2.115 52 R HA -0.107 4.233 4.340 -0.000 0.000 0.226 52 R C 2.202 178.466 176.300 -0.060 0.000 1.100 52 R CA 0.818 56.892 56.100 -0.043 0.000 0.980 52 R CB 0.008 30.288 30.300 -0.033 0.000 0.875 52 R HN 0.408 nan 8.270 nan 0.000 0.445 53 Q N 0.130 119.900 119.800 -0.050 0.000 2.212 53 Q HA -0.102 4.238 4.340 -0.000 0.000 0.199 53 Q C 1.878 177.836 176.000 -0.070 0.000 0.950 53 Q CA 0.933 56.701 55.803 -0.058 0.000 0.863 53 Q CB 0.080 28.799 28.738 -0.032 0.000 0.944 53 Q HN 0.412 nan 8.270 nan 0.000 0.465 54 Q N 0.453 120.220 119.800 -0.054 0.000 2.119 54 Q HA -0.102 4.238 4.340 -0.000 0.000 0.201 54 Q C 2.011 177.967 176.000 -0.073 0.000 0.972 54 Q CA 1.168 56.941 55.803 -0.051 0.000 0.847 54 Q CB 0.298 29.016 28.738 -0.034 0.000 0.903 54 Q HN 0.142 nan 8.270 nan 0.000 0.433 55 V N 1.288 121.152 119.914 -0.083 0.000 2.453 55 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 55 V C 2.346 178.335 176.094 -0.175 0.000 1.048 55 V CA 1.971 64.211 62.300 -0.100 0.000 1.049 55 V CB -0.654 31.119 31.823 -0.082 0.000 0.672 55 V HN 0.410 nan 8.190 nan 0.000 0.457 56 K N 1.242 121.511 120.400 -0.218 0.000 2.044 56 K HA -0.288 4.032 4.320 -0.000 0.000 0.210 56 K C 2.102 178.325 176.600 -0.628 0.000 1.049 56 K CA 2.403 58.446 56.287 -0.407 0.000 0.927 56 K CB -0.219 32.100 32.500 -0.301 0.000 0.713 56 K HN 0.766 nan 8.250 nan 0.000 0.443 57 E N -0.009 120.000 120.200 -0.320 0.000 2.230 57 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 57 E C 2.041 178.596 176.600 -0.075 0.000 0.987 57 E CA 0.300 56.603 56.400 -0.163 0.000 0.841 57 E CB -0.055 29.635 29.700 -0.016 0.000 0.783 57 E HN 0.231 nan 8.360 nan 0.000 0.481 58 I N 2.107 122.620 120.570 -0.095 0.000 2.286 58 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 58 I C 2.467 178.564 176.117 -0.032 0.000 1.115 58 I CA 1.440 62.714 61.300 -0.043 0.000 1.392 58 I CB -1.060 36.913 38.000 -0.045 0.000 1.065 58 I HN 0.234 nan 8.210 nan 0.000 0.418 59 T N 0.008 114.503 114.554 -0.099 0.000 2.951 59 T HA -0.064 4.286 4.350 -0.000 0.000 0.268 59 T C 1.833 176.596 174.700 0.104 0.000 1.073 59 T CA 0.936 63.008 62.100 -0.048 0.000 1.134 59 T CB -0.129 68.671 68.868 -0.114 0.000 0.884 59 T HN 0.222 nan 8.240 nan 0.000 0.479 60 F N -0.048 119.902 119.950 -0.000 0.000 2.293 60 F HA 0.100 4.627 4.527 -0.000 0.000 0.297 60 F C 1.993 177.793 175.800 -0.000 0.000 1.089 60 F CA -0.111 57.889 58.000 -0.000 0.000 1.377 60 F CB 0.022 39.022 39.000 -0.000 0.000 1.051 60 F HN 0.172 nan 8.300 nan 0.000 0.511 61 L N 0.936 122.272 121.223 0.188 0.000 2.156 61 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 61 L C 2.203 179.118 176.870 0.076 0.000 1.095 61 L CA 1.675 56.577 54.840 0.103 0.000 0.770 61 L CB -0.703 41.395 42.059 0.065 0.000 0.914 61 L HN -0.053 nan 8.230 nan 0.000 0.439 62 K N -0.493 119.953 120.400 0.076 0.000 1.967 62 K HA -0.179 4.141 4.320 -0.000 0.000 0.212 62 K C 1.839 178.475 176.600 0.060 0.000 1.044 62 K CA 1.590 57.910 56.287 0.055 0.000 0.942 62 K CB -0.177 32.350 32.500 0.045 0.000 0.726 62 K HN 0.292 nan 8.250 nan 0.000 0.440 63 N N 0.462 119.214 118.700 0.086 0.000 2.247 63 N HA -0.153 4.587 4.740 -0.000 0.000 0.189 63 N C 1.542 177.078 175.510 0.043 0.000 1.009 63 N CA 1.752 54.844 53.050 0.071 0.000 0.872 63 N CB -0.649 37.900 38.487 0.104 0.000 0.980 63 N HN 0.323 nan 8.380 nan 0.000 0.436 64 T N -0.071 114.513 114.554 0.049 0.000 2.851 64 T HA 0.017 4.367 4.350 -0.000 0.000 0.262 64 T C 2.004 176.716 174.700 0.020 0.000 1.043 64 T CA 0.792 62.907 62.100 0.026 0.000 1.140 64 T CB -0.097 68.790 68.868 0.032 0.000 0.872 64 T HN 0.024 nan 8.240 nan 0.000 0.446 65 V N 1.614 121.543 119.914 0.025 0.000 2.809 65 V HA -0.035 4.085 4.120 -0.000 0.000 0.256 65 V C 2.344 178.447 176.094 0.014 0.000 1.080 65 V CA 1.048 63.359 62.300 0.018 0.000 1.102 65 V CB -0.827 31.008 31.823 0.018 0.000 0.705 65 V HN 0.473 nan 8.190 nan 0.000 0.475 66 M N -0.215 119.395 119.600 0.017 0.000 2.123 66 M HA -0.054 4.426 4.480 -0.000 0.000 0.263 66 M C 1.661 177.966 176.300 0.009 0.000 1.069 66 M CA 1.418 56.726 55.300 0.014 0.000 1.133 66 M CB -0.359 32.251 32.600 0.018 0.000 1.356 66 M HN 0.246 nan 8.290 nan 0.000 0.415 67 E N 0.178 120.382 120.200 0.008 0.000 2.403 67 E HA 0.058 4.408 4.350 -0.000 0.000 0.188 67 E C -0.178 176.422 176.600 0.001 0.000 1.056 67 E CA -0.009 56.393 56.400 0.003 0.000 0.892 67 E CB -0.568 29.131 29.700 -0.001 0.000 1.049 67 E HN 0.321 nan 8.360 nan 0.000 0.465 68 C N 1.945 121.247 119.300 0.003 0.000 2.416 68 C HA 0.130 4.590 4.460 -0.000 0.000 0.355 68 C C 0.942 175.933 174.990 0.002 0.000 1.211 68 C CA -0.714 58.305 59.018 0.002 0.000 1.699 68 C CB -1.067 26.676 27.740 0.005 0.000 2.310 68 C HN 0.252 nan 8.230 nan 0.000 0.539 69 D N 3.479 123.879 120.400 0.000 0.000 2.411 69 D HA -0.042 4.598 4.640 -0.000 0.000 0.226 69 D C 1.766 178.067 176.300 0.001 0.000 0.988 69 D CA 1.244 55.244 54.000 -0.000 0.000 0.938 69 D CB 0.202 41.001 40.800 -0.001 0.000 0.883 69 D HN 0.770 nan 8.370 nan 0.000 0.525 70 A N -0.506 122.314 122.820 0.001 0.000 1.943 70 A HA -0.014 4.306 4.320 -0.000 0.000 0.213 70 A C 1.823 179.409 177.584 0.002 0.000 1.181 70 A CA 0.218 52.256 52.037 0.002 0.000 0.653 70 A CB -0.161 18.840 19.000 0.002 0.000 0.833 70 A HN 0.393 nan 8.150 nan 0.000 0.451 71 C N -0.212 119.090 119.300 0.003 0.000 2.613 71 C HA 0.531 4.990 4.460 -0.000 0.000 0.273 71 C C 1.320 176.312 174.990 0.003 0.000 1.304 71 C CA 0.032 59.053 59.018 0.004 0.000 1.702 71 C CB -1.509 26.234 27.740 0.005 0.000 1.792 71 C HN 0.737 nan 8.230 nan 0.000 0.588 72 G N 0.000 108.801 108.800 0.002 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 45.101 45.100 0.002 0.000 0.502 72 G HN 0.000 nan 8.290 nan 0.000 0.925