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 3bbn_1_U DATA FIRST_RESID 97 DATA SEQUENCE VQVVVDDNEP EERLLNRFRR EVMRAGVIQE CKRRRFFENT QDVRKRKTRE DATA SEQUENCE AAK 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 97 V HA 0.000 nan 4.120 nan 0.000 0.244 97 V C 0.000 176.104 176.094 0.017 0.000 1.182 97 V CA 0.000 62.307 62.300 0.012 0.000 1.235 97 V CB 0.000 31.827 31.823 0.006 0.000 1.184 98 Q N 0.323 120.134 119.800 0.019 0.000 2.335 98 Q HA 0.677 5.017 4.340 -0.000 0.000 0.180 98 Q C -0.376 175.646 176.000 0.036 0.000 1.101 98 Q CA 0.312 56.128 55.803 0.023 0.000 1.165 98 Q CB 1.970 30.718 28.738 0.018 0.000 1.220 98 Q HN 0.407 nan 8.270 nan 0.000 0.626 99 V N 0.411 120.347 119.914 0.038 0.000 2.769 99 V HA 0.410 4.530 4.120 -0.000 0.000 0.312 99 V C -1.022 175.094 176.094 0.037 0.000 1.061 99 V CA -0.833 61.500 62.300 0.056 0.000 0.931 99 V CB 2.001 33.860 31.823 0.060 0.000 1.010 99 V HN 0.538 nan 8.190 nan 0.000 0.433 100 V N 4.931 124.869 119.914 0.040 0.000 2.488 100 V HA 0.521 4.641 4.120 -0.000 0.000 0.277 100 V C 0.105 176.169 176.094 -0.050 0.000 1.046 100 V CA -0.116 62.178 62.300 -0.011 0.000 0.986 100 V CB 0.888 32.688 31.823 -0.038 0.000 0.989 100 V HN 0.635 nan 8.190 nan 0.000 0.475 101 V N 2.897 122.785 119.914 -0.044 0.000 2.872 101 V HA 0.204 4.324 4.120 -0.000 0.000 0.367 101 V C 0.944 177.009 176.094 -0.048 0.000 1.343 101 V CA 0.026 62.296 62.300 -0.050 0.000 1.219 101 V CB 0.222 32.028 31.823 -0.029 0.000 1.308 101 V HN 0.962 nan 8.190 nan 0.000 0.610 102 D N 1.733 122.099 120.400 -0.057 0.000 2.348 102 D HA -0.067 4.573 4.640 -0.000 0.000 0.216 102 D C 0.871 177.140 176.300 -0.051 0.000 0.970 102 D CA 0.577 54.549 54.000 -0.046 0.000 0.889 102 D CB 0.279 41.053 40.800 -0.044 0.000 0.912 102 D HN 0.688 nan 8.370 nan 0.000 0.524 103 D N -0.345 120.014 120.400 -0.068 0.000 2.350 103 D HA -0.003 4.637 4.640 -0.000 0.000 0.249 103 D C 0.368 176.640 176.300 -0.046 0.000 1.119 103 D CA -0.319 53.643 54.000 -0.063 0.000 0.886 103 D CB 1.205 41.954 40.800 -0.085 0.000 1.195 103 D HN -0.046 nan 8.370 nan 0.000 0.437 104 N N 1.290 119.969 118.700 -0.036 0.000 2.295 104 N HA 0.035 4.775 4.740 -0.000 0.000 0.273 104 N C -0.842 174.652 175.510 -0.026 0.000 1.318 104 N CA -0.052 52.982 53.050 -0.027 0.000 0.935 104 N CB 0.169 38.642 38.487 -0.022 0.000 1.061 104 N HN 0.584 nan 8.380 nan 0.000 0.462 105 E N -1.894 118.294 120.200 -0.021 0.000 7.586 105 E HA -0.137 4.213 4.350 -0.000 0.000 0.459 105 E C -2.431 174.159 176.600 -0.017 0.000 0.356 105 E CA -0.022 56.367 56.400 -0.018 0.000 0.644 105 E CB -0.417 29.271 29.700 -0.020 0.000 0.967 105 E HN 0.466 nan 8.360 nan 0.000 0.271 106 P HA 0.012 nan 4.420 nan 0.000 0.261 106 P C -0.605 176.689 177.300 -0.011 0.000 1.650 106 P CA 0.387 63.480 63.100 -0.011 0.000 0.846 106 P CB 0.208 31.902 31.700 -0.009 0.000 1.758 107 E N 0.739 120.931 120.200 -0.014 0.000 2.366 107 E HA 0.041 4.391 4.350 -0.000 0.000 0.266 107 E C 0.680 177.273 176.600 -0.012 0.000 1.051 107 E CA 0.162 56.554 56.400 -0.013 0.000 0.884 107 E CB 0.866 30.556 29.700 -0.017 0.000 1.006 107 E HN 0.343 nan 8.360 nan 0.000 0.417 108 E N 1.507 121.702 120.200 -0.009 0.000 2.463 108 E HA 0.037 4.387 4.350 -0.000 0.000 0.193 108 E C -0.142 176.455 176.600 -0.006 0.000 1.041 108 E CA -0.068 56.328 56.400 -0.007 0.000 0.879 108 E CB 0.445 30.142 29.700 -0.004 0.000 0.997 108 E HN 0.105 nan 8.360 nan 0.000 0.478 109 R N 1.199 121.695 120.500 -0.008 0.000 2.491 109 R HA 0.088 4.428 4.340 -0.000 0.000 0.283 109 R C 1.291 177.588 176.300 -0.005 0.000 1.072 109 R CA -0.436 55.661 56.100 -0.005 0.000 1.048 109 R CB 0.827 31.123 30.300 -0.007 0.000 0.983 109 R HN 0.048 nan 8.270 nan 0.000 0.450 110 L N 2.592 123.817 121.223 0.002 0.000 1.956 110 L HA -0.213 4.127 4.340 -0.000 0.000 0.216 110 L C 1.458 178.333 176.870 0.008 0.000 1.073 110 L CA 1.550 56.394 54.840 0.007 0.000 0.762 110 L CB -0.935 41.132 42.059 0.014 0.000 0.889 110 L HN 0.738 nan 8.230 nan 0.000 0.433 111 L N -0.257 120.976 121.223 0.016 0.000 3.865 111 L HA -0.270 4.070 4.340 -0.000 0.000 0.408 111 L C 0.864 177.770 176.870 0.060 0.000 1.209 111 L CA 0.742 55.597 54.840 0.024 0.000 0.940 111 L CB -1.583 40.456 42.059 -0.033 0.000 1.971 111 L HN 0.370 nan 8.230 nan 0.000 0.899 112 N N -1.050 117.686 118.700 0.060 0.000 2.280 112 N HA 0.066 4.806 4.740 -0.000 0.000 0.192 112 N C 1.571 177.129 175.510 0.081 0.000 1.109 112 N CA 0.556 53.645 53.050 0.065 0.000 0.855 112 N CB 0.176 38.686 38.487 0.039 0.000 0.974 112 N HN 0.401 nan 8.380 nan 0.000 0.482 113 R N -0.949 119.610 120.500 0.098 0.000 2.246 113 R HA 0.220 4.560 4.340 -0.000 0.000 0.199 113 R C 1.282 177.655 176.300 0.120 0.000 0.984 113 R CA 0.544 56.697 56.100 0.088 0.000 1.015 113 R CB -0.643 29.703 30.300 0.076 0.000 0.930 113 R HN 0.209 nan 8.270 nan 0.000 0.475 114 F N -0.356 119.593 119.950 -0.001 0.000 2.259 114 F HA 0.000 4.527 4.527 -0.000 0.000 0.298 114 F C 1.871 177.670 175.800 -0.001 0.000 1.088 114 F CA 0.984 58.984 58.000 -0.001 0.000 1.358 114 F CB 0.274 39.274 39.000 -0.001 0.000 1.040 114 F HN -0.042 nan 8.300 nan 0.000 0.505 115 R N -0.158 120.418 120.500 0.126 0.000 2.290 115 R HA 0.127 4.467 4.340 -0.000 0.000 0.197 115 R C 1.439 177.742 176.300 0.004 0.000 0.913 115 R CA 0.266 56.395 56.100 0.049 0.000 1.040 115 R CB -0.251 30.099 30.300 0.084 0.000 0.992 115 R HN -0.126 nan 8.270 nan 0.000 0.500 116 R N 0.370 120.874 120.500 0.007 0.000 2.328 116 R HA 0.106 4.446 4.340 -0.000 0.000 0.206 116 R C 0.517 176.800 176.300 -0.028 0.000 0.990 116 R CA 0.691 56.789 56.100 -0.003 0.000 1.085 116 R CB -0.062 30.244 30.300 0.010 0.000 0.998 116 R HN 0.362 nan 8.270 nan 0.000 0.484 117 E N -2.089 118.075 120.200 -0.060 0.000 2.228 117 E HA 0.015 4.365 4.350 -0.000 0.000 0.197 117 E C 1.240 177.798 176.600 -0.069 0.000 0.909 117 E CA 0.635 56.988 56.400 -0.079 0.000 0.911 117 E CB 0.393 30.009 29.700 -0.139 0.000 0.887 117 E HN 0.066 nan 8.360 nan 0.000 0.481 118 V N 0.972 120.842 119.914 -0.073 0.000 2.436 118 V HA -0.074 4.046 4.120 -0.000 0.000 0.240 118 V C 2.199 178.274 176.094 -0.032 0.000 1.040 118 V CA 1.137 63.404 62.300 -0.054 0.000 1.052 118 V CB -0.264 31.523 31.823 -0.059 0.000 0.707 118 V HN 0.189 nan 8.190 nan 0.000 0.469 119 M N -0.051 119.536 119.600 -0.023 0.000 2.095 119 M HA 0.079 4.559 4.480 -0.000 0.000 0.257 119 M C 1.496 177.790 176.300 -0.010 0.000 1.089 119 M CA 1.342 56.635 55.300 -0.011 0.000 1.138 119 M CB -0.318 32.281 32.600 -0.002 0.000 1.303 119 M HN 0.516 nan 8.290 nan 0.000 0.422 120 R N -0.223 120.273 120.500 -0.007 0.000 3.548 120 R HA -0.269 4.071 4.340 -0.000 0.000 0.584 120 R C 0.831 177.129 176.300 -0.003 0.000 0.241 120 R CA 0.993 57.090 56.100 -0.005 0.000 1.804 120 R CB -1.749 28.546 30.300 -0.009 0.000 0.899 120 R HN 0.337 nan 8.270 nan 0.000 0.609 121 A N 0.315 123.133 122.820 -0.003 0.000 2.218 121 A HA 0.248 4.568 4.320 -0.000 0.000 0.209 121 A C 2.220 179.802 177.584 -0.004 0.000 1.168 121 A CA 1.093 53.129 52.037 -0.002 0.000 0.804 121 A CB -0.434 18.566 19.000 -0.000 0.000 0.834 121 A HN 0.811 nan 8.150 nan 0.000 0.482 122 G N 0.365 109.162 108.800 -0.005 0.000 2.440 122 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.218 122 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.218 122 G C 1.473 176.369 174.900 -0.007 0.000 1.154 122 G CA 1.757 46.854 45.100 -0.005 0.000 0.767 122 G HN 0.935 nan 8.290 nan 0.000 0.552 123 V N -1.294 118.615 119.914 -0.009 0.000 3.306 123 V HA 0.163 4.283 4.120 -0.000 0.000 0.264 123 V C 2.157 178.243 176.094 -0.014 0.000 1.149 123 V CA 0.618 62.911 62.300 -0.012 0.000 1.143 123 V CB -0.287 31.529 31.823 -0.012 0.000 0.767 123 V HN 0.261 nan 8.190 nan 0.000 0.476 124 I N 1.256 121.819 120.570 -0.012 0.000 3.708 124 I HA 0.062 4.232 4.170 -0.000 0.000 0.302 124 I C 2.404 178.513 176.117 -0.014 0.000 1.255 124 I CA 1.219 62.511 61.300 -0.014 0.000 1.362 124 I CB -0.532 37.462 38.000 -0.010 0.000 1.100 124 I HN 0.547 nan 8.210 nan 0.000 0.434 125 Q N 1.044 120.839 119.800 -0.008 0.000 2.402 125 Q HA -0.012 4.328 4.340 -0.000 0.000 0.206 125 Q C 1.760 177.761 176.000 0.001 0.000 0.919 125 Q CA 0.896 56.698 55.803 -0.002 0.000 0.923 125 Q CB -0.189 28.552 28.738 0.005 0.000 1.048 125 Q HN 0.493 nan 8.270 nan 0.000 0.515 126 E N -0.418 119.779 120.200 -0.004 0.000 2.170 126 E HA 0.008 4.358 4.350 -0.000 0.000 0.191 126 E C -0.143 176.438 176.600 -0.031 0.000 0.981 126 E CA 0.593 56.991 56.400 -0.003 0.000 0.830 126 E CB 0.365 30.062 29.700 -0.006 0.000 0.775 126 E HN 0.453 nan 8.360 nan 0.000 0.470 127 C N -0.511 118.766 119.300 -0.039 0.000 2.824 127 C HA 0.372 4.832 4.460 -0.000 0.000 0.405 127 C C 0.825 175.780 174.990 -0.058 0.000 2.178 127 C CA -0.590 58.392 59.018 -0.061 0.000 1.755 127 C CB 1.178 28.888 27.740 -0.050 0.000 2.291 127 C HN 0.400 nan 8.230 nan 0.000 0.462 128 K N -0.423 119.941 120.400 -0.059 0.000 3.445 128 K HA -0.241 4.078 4.320 -0.000 0.000 0.316 128 K C 0.610 177.176 176.600 -0.057 0.000 1.278 128 K CA 1.709 57.966 56.287 -0.049 0.000 0.976 128 K CB -0.724 31.757 32.500 -0.032 0.000 1.238 128 K HN 0.865 nan 8.250 nan 0.000 0.430 129 R N 0.415 120.865 120.500 -0.082 0.000 3.107 129 R HA 0.468 4.808 4.340 -0.000 0.000 0.220 129 R C -0.001 176.200 176.300 -0.165 0.000 1.602 129 R CA -0.989 55.052 56.100 -0.098 0.000 1.005 129 R CB 0.520 30.773 30.300 -0.079 0.000 2.057 129 R HN -0.005 nan 8.270 nan 0.000 0.531 130 R N 1.058 121.413 120.500 -0.241 0.000 2.393 130 R HA 0.257 4.597 4.340 -0.000 0.000 0.310 130 R C -0.637 175.271 176.300 -0.653 0.000 0.968 130 R CA -0.762 55.145 56.100 -0.322 0.000 0.867 130 R CB 1.060 31.232 30.300 -0.213 0.000 1.124 130 R HN 0.713 nan 8.270 nan 0.000 0.450 131 R N 3.229 123.395 120.500 -0.556 0.000 2.441 131 R HA 0.179 4.519 4.340 -0.000 0.000 0.284 131 R C -0.281 175.674 176.300 -0.577 0.000 1.070 131 R CA -0.285 55.392 56.100 -0.705 0.000 1.047 131 R CB 0.336 30.240 30.300 -0.660 0.000 1.016 131 R HN 0.498 nan 8.270 nan 0.000 0.477 132 F N 1.240 121.155 119.950 -0.058 0.000 2.743 132 F HA 0.223 4.750 4.527 -0.000 0.000 0.297 132 F C 0.593 176.532 175.800 0.232 0.000 1.131 132 F CA -0.389 57.665 58.000 0.090 0.000 1.426 132 F CB -0.435 38.593 39.000 0.047 0.000 1.116 132 F HN 0.654 nan 8.300 nan 0.000 0.583 133 F N -0.149 119.880 119.950 0.131 0.000 2.565 133 F HA -0.492 4.035 4.527 0.000 0.000 0.684 133 F C 2.008 177.861 175.800 0.088 0.000 0.487 133 F CA 2.163 60.211 58.000 0.080 0.000 0.725 133 F CB -1.080 37.949 39.000 0.048 0.000 1.613 133 F HN 0.182 nan 8.300 nan 0.000 0.264 134 E N -0.356 120.025 120.200 0.302 0.000 2.244 134 E HA 0.136 4.486 4.350 -0.000 0.000 0.196 134 E C 1.041 177.715 176.600 0.123 0.000 0.939 134 E CA 1.033 57.538 56.400 0.174 0.000 0.884 134 E CB -0.503 29.276 29.700 0.130 0.000 0.850 134 E HN 0.591 nan 8.360 nan 0.000 0.481 135 N N 0.324 119.108 118.700 0.139 0.000 2.515 135 N HA -0.005 4.735 4.740 -0.000 0.000 0.185 135 N C 0.859 176.373 175.510 0.007 0.000 1.109 135 N CA 1.269 54.329 53.050 0.016 0.000 0.903 135 N CB 0.155 38.573 38.487 -0.115 0.000 0.969 135 N HN 0.154 nan 8.380 nan 0.000 0.450 136 T N -0.132 114.507 114.554 0.141 0.000 3.014 136 T HA 0.019 4.369 4.350 -0.000 0.000 0.263 136 T C 1.432 176.171 174.700 0.066 0.000 1.078 136 T CA 0.736 62.923 62.100 0.146 0.000 1.135 136 T CB 0.110 69.084 68.868 0.177 0.000 0.895 136 T HN 0.179 nan 8.240 nan 0.000 0.480 137 Q N 0.286 120.123 119.800 0.061 0.000 2.356 137 Q HA 0.193 4.533 4.340 -0.000 0.000 0.205 137 Q C 1.133 177.147 176.000 0.023 0.000 0.901 137 Q CA 0.606 56.433 55.803 0.040 0.000 0.938 137 Q CB 0.463 29.231 28.738 0.049 0.000 1.081 137 Q HN 0.514 nan 8.270 nan 0.000 0.517 138 D N -0.637 119.771 120.400 0.014 0.000 3.012 138 D HA -0.023 4.617 4.640 -0.000 0.000 0.284 138 D C 1.766 178.051 176.300 -0.024 0.000 1.259 138 D CA 0.408 54.406 54.000 -0.003 0.000 1.036 138 D CB 0.417 41.216 40.800 -0.002 0.000 1.167 138 D HN -0.100 nan 8.370 nan 0.000 0.429 139 V N 1.223 121.106 119.914 -0.051 0.000 2.427 139 V HA -0.075 4.045 4.120 -0.000 0.000 0.248 139 V C 2.309 178.367 176.094 -0.061 0.000 1.051 139 V CA 1.219 63.474 62.300 -0.076 0.000 1.048 139 V CB -0.538 31.200 31.823 -0.141 0.000 0.666 139 V HN 0.197 nan 8.190 nan 0.000 0.456 140 R N 0.463 120.934 120.500 -0.048 0.000 2.235 140 R HA 0.020 4.360 4.340 -0.000 0.000 0.213 140 R C 1.864 178.156 176.300 -0.012 0.000 1.059 140 R CA 0.740 56.826 56.100 -0.024 0.000 0.997 140 R CB -0.230 30.072 30.300 0.002 0.000 0.884 140 R HN 0.514 nan 8.270 nan 0.000 0.462 141 K N -0.387 120.006 120.400 -0.011 0.000 2.353 141 K HA 0.139 4.459 4.320 -0.000 0.000 0.195 141 K C 1.801 178.395 176.600 -0.010 0.000 1.031 141 K CA -0.092 56.191 56.287 -0.006 0.000 1.079 141 K CB 0.567 33.067 32.500 -0.000 0.000 0.857 141 K HN -0.038 nan 8.250 nan 0.000 0.535 142 R N 1.917 122.407 120.500 -0.016 0.000 2.112 142 R HA -0.041 4.299 4.340 -0.000 0.000 0.216 142 R C 1.875 178.165 176.300 -0.017 0.000 1.080 142 R CA 1.091 57.181 56.100 -0.017 0.000 0.996 142 R CB 0.262 30.549 30.300 -0.023 0.000 0.902 142 R HN 0.054 nan 8.270 nan 0.000 0.449 143 K N -1.114 119.274 120.400 -0.021 0.000 2.296 143 K HA 0.056 4.376 4.320 -0.000 0.000 0.200 143 K C 1.153 177.745 176.600 -0.014 0.000 1.048 143 K CA 1.445 57.721 56.287 -0.019 0.000 0.966 143 K CB 0.175 32.661 32.500 -0.023 0.000 0.754 143 K HN -0.068 nan 8.250 nan 0.000 0.466 144 T N 0.675 115.222 114.554 -0.012 0.000 3.067 144 T HA 0.036 4.386 4.350 -0.000 0.000 0.257 144 T C 1.677 176.373 174.700 -0.008 0.000 1.105 144 T CA 0.399 62.493 62.100 -0.009 0.000 1.104 144 T CB 0.058 68.922 68.868 -0.007 0.000 0.925 144 T HN 0.308 nan 8.240 nan 0.000 0.498 145 R N 1.480 121.975 120.500 -0.008 0.000 2.062 145 R HA 0.019 4.359 4.340 -0.000 0.000 0.229 145 R C 1.998 178.294 176.300 -0.007 0.000 1.128 145 R CA 1.221 57.317 56.100 -0.007 0.000 0.960 145 R CB 0.031 30.327 30.300 -0.007 0.000 0.855 145 R HN 0.373 nan 8.270 nan 0.000 0.432 146 E N -0.548 119.646 120.200 -0.009 0.000 2.358 146 E HA -0.041 4.309 4.350 -0.000 0.000 0.195 146 E C 1.300 177.895 176.600 -0.008 0.000 1.010 146 E CA 0.662 57.057 56.400 -0.008 0.000 0.856 146 E CB 0.328 30.023 29.700 -0.009 0.000 0.795 146 E HN 0.407 nan 8.360 nan 0.000 0.504 147 A N 0.638 123.453 122.820 -0.008 0.000 2.238 147 A HA 0.307 4.627 4.320 -0.000 0.000 0.210 147 A C 2.020 179.600 177.584 -0.007 0.000 1.179 147 A CA 0.736 52.768 52.037 -0.008 0.000 0.827 147 A CB 0.073 19.067 19.000 -0.009 0.000 0.856 147 A HN 0.232 nan 8.150 nan 0.000 0.488 148 A N 0.525 123.341 122.820 -0.007 0.000 1.861 148 A HA 0.154 4.474 4.320 -0.000 0.000 0.212 148 A C 1.513 179.094 177.584 -0.005 0.000 1.199 148 A CA 1.251 53.284 52.037 -0.006 0.000 0.613 148 A CB -0.124 18.872 19.000 -0.005 0.000 0.846 148 A HN 0.469 nan 8.150 nan 0.000 0.446 149 K N 0.000 120.397 120.400 -0.005 0.000 0.000 149 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 149 K CA 0.000 56.284 56.287 -0.005 0.000 0.000 149 K CB 0.000 32.498 32.500 -0.004 0.000 0.000 149 K HN 0.000 nan 8.250 nan 0.000 0.000