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 2x7a_1_D DATA FIRST_RESID 87 DATA SEQUENCE QAATCNHTVX ALXASLDAEK AQGQKKVEEL EGEITTLNHK LQDASAEVER DATA SEQUENCE LRRENQ 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 87 Q HA 0.000 nan 4.340 nan 0.000 0.214 87 Q C 0.000 175.998 176.000 -0.003 0.000 1.003 87 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 87 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 88 A N 0.694 123.509 122.820 -0.008 0.000 3.046 88 A HA 0.599 4.919 4.320 -0.000 0.000 0.259 88 A C 1.330 178.908 177.584 -0.011 0.000 1.843 88 A CA 0.766 52.801 52.037 -0.004 0.000 1.451 88 A CB -0.759 18.237 19.000 -0.006 0.000 1.025 88 A HN 0.513 nan 8.150 nan 0.000 0.625 89 A N 0.287 123.107 122.820 -0.000 0.000 1.929 89 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 89 A C 2.176 179.803 177.584 0.072 0.000 1.176 89 A CA 2.022 54.049 52.037 -0.018 0.000 0.628 89 A CB -0.701 18.311 19.000 0.021 0.000 0.816 89 A HN 0.482 nan 8.150 nan 0.000 0.444 90 T N -0.923 113.698 114.554 0.111 0.000 2.759 90 T HA -0.220 4.130 4.350 -0.000 0.000 0.269 90 T C 1.916 176.670 174.700 0.090 0.000 1.042 90 T CA 1.557 63.738 62.100 0.134 0.000 1.140 90 T CB -0.737 68.175 68.868 0.074 0.000 0.864 90 T HN 0.621 nan 8.240 nan 0.000 0.455 91 C N 1.675 120.998 119.300 0.038 0.000 2.466 91 C HA 0.002 4.462 4.460 -0.000 0.000 0.278 91 C C 2.540 177.530 174.990 -0.001 0.000 1.288 91 C CA 0.495 59.524 59.018 0.018 0.000 1.722 91 C CB -1.566 26.177 27.740 0.005 0.000 2.017 91 C HN 0.594 nan 8.230 nan 0.000 0.488 92 N N -0.675 117.997 118.700 -0.046 0.000 2.120 92 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 92 N C 1.403 176.859 175.510 -0.089 0.000 1.024 92 N CA 1.563 54.555 53.050 -0.096 0.000 0.852 92 N CB -0.349 38.036 38.487 -0.171 0.000 1.003 92 N HN 0.692 nan 8.380 nan 0.000 0.424 93 H N -0.076 118.993 119.070 -0.000 0.000 2.387 93 H HA -0.032 4.524 4.556 -0.000 0.000 0.299 93 H C 2.047 177.375 175.328 -0.000 0.000 1.090 93 H CA 1.534 57.582 56.048 -0.000 0.000 1.332 93 H CB 0.019 29.781 29.762 -0.000 0.000 1.386 93 H HN 0.146 nan 8.280 nan 0.000 0.516 94 T N 0.505 115.129 114.554 0.118 0.000 2.777 94 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 94 T C 1.274 175.998 174.700 0.041 0.000 1.040 94 T CA 0.557 62.697 62.100 0.067 0.000 1.141 94 T CB -0.214 68.682 68.868 0.047 0.000 0.868 94 T HN -0.019 nan 8.240 nan 0.000 0.444 101 S N 0.082 115.787 115.700 0.009 0.000 2.359 101 S HA -0.160 4.310 4.470 -0.000 0.000 0.224 101 S C 1.843 176.447 174.600 0.005 0.000 1.035 101 S CA 1.913 60.117 58.200 0.007 0.000 1.018 101 S CB -0.320 62.884 63.200 0.007 0.000 0.876 101 S HN 0.625 nan 8.310 nan 0.000 0.448 102 L N 1.811 123.037 121.223 0.005 0.000 2.141 102 L HA -0.050 4.290 4.340 -0.000 0.000 0.209 102 L C 1.614 178.486 176.870 0.004 0.000 1.094 102 L CA 1.757 56.600 54.840 0.004 0.000 0.763 102 L CB -0.698 41.364 42.059 0.004 0.000 0.908 102 L HN 0.123 nan 8.230 nan 0.000 0.437 103 D N -0.500 119.903 120.400 0.004 0.000 2.123 103 D HA -0.071 4.569 4.640 -0.000 0.000 0.200 103 D C 2.168 178.470 176.300 0.003 0.000 0.976 103 D CA 1.372 55.374 54.000 0.004 0.000 0.831 103 D CB 0.056 40.859 40.800 0.004 0.000 0.974 103 D HN 0.424 nan 8.370 nan 0.000 0.469 104 A N 1.028 123.850 122.820 0.004 0.000 1.858 104 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 104 A C 2.126 179.711 177.584 0.002 0.000 1.190 104 A CA 1.942 53.980 52.037 0.003 0.000 0.617 104 A CB -0.610 18.392 19.000 0.003 0.000 0.827 104 A HN 0.114 nan 8.150 nan 0.000 0.443 105 E N 0.140 120.341 120.200 0.002 0.000 2.048 105 E HA -0.249 4.101 4.350 -0.000 0.000 0.202 105 E C 1.972 178.573 176.600 0.001 0.000 1.021 105 E CA 2.143 58.544 56.400 0.002 0.000 0.825 105 E CB -0.314 29.387 29.700 0.002 0.000 0.756 105 E HN 0.565 nan 8.360 nan 0.000 0.454 106 K N -0.709 119.692 120.400 0.001 0.000 2.044 106 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 106 K C 1.999 178.599 176.600 0.001 0.000 1.049 106 K CA 1.620 57.908 56.287 0.001 0.000 0.927 106 K CB -0.356 32.145 32.500 0.001 0.000 0.713 106 K HN 0.224 nan 8.250 nan 0.000 0.443 107 A N 1.282 124.103 122.820 0.001 0.000 1.855 107 A HA -0.222 4.098 4.320 -0.000 0.000 0.215 107 A C 2.039 179.623 177.584 0.001 0.000 1.191 107 A CA 1.694 53.732 52.037 0.001 0.000 0.613 107 A CB -0.727 18.273 19.000 0.001 0.000 0.829 107 A HN 0.583 nan 8.150 nan 0.000 0.442 108 Q N -0.443 119.357 119.800 0.001 0.000 2.364 108 Q HA -0.028 4.312 4.340 -0.000 0.000 0.209 108 Q C 1.734 177.734 176.000 -0.000 0.000 0.977 108 Q CA 1.506 57.309 55.803 0.000 0.000 0.885 108 Q CB -0.583 28.155 28.738 0.000 0.000 0.941 108 Q HN 0.462 nan 8.270 nan 0.000 0.464 109 G N 2.032 110.832 108.800 -0.000 0.000 2.394 109 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.215 109 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.215 109 G C 1.502 176.402 174.900 -0.001 0.000 1.165 109 G CA 0.810 45.910 45.100 -0.001 0.000 0.784 109 G HN 0.642 nan 8.290 nan 0.000 0.535 110 Q N 0.144 119.944 119.800 -0.001 0.000 2.245 110 Q HA 0.096 4.436 4.340 -0.000 0.000 0.201 110 Q C 2.193 178.192 176.000 -0.001 0.000 0.955 110 Q CA 1.400 57.203 55.803 -0.001 0.000 0.870 110 Q CB -0.178 28.560 28.738 -0.000 0.000 0.945 110 Q HN 0.422 nan 8.270 nan 0.000 0.461 111 K N 1.171 121.571 120.400 -0.001 0.000 2.057 111 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 111 K C 2.093 178.692 176.600 -0.002 0.000 1.050 111 K CA 1.449 57.735 56.287 -0.001 0.000 0.935 111 K CB 0.067 32.567 32.500 -0.000 0.000 0.715 111 K HN 0.019 nan 8.250 nan 0.000 0.439 112 K N 0.317 120.716 120.400 -0.002 0.000 2.057 112 K HA -0.034 4.286 4.320 -0.000 0.000 0.207 112 K C 1.782 178.379 176.600 -0.004 0.000 1.049 112 K CA 1.412 57.697 56.287 -0.003 0.000 0.931 112 K CB -0.486 32.013 32.500 -0.003 0.000 0.714 112 K HN 0.073 nan 8.250 nan 0.000 0.440 113 V N 1.250 121.162 119.914 -0.004 0.000 2.307 113 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 113 V C 1.974 178.065 176.094 -0.006 0.000 1.045 113 V CA 2.028 64.325 62.300 -0.005 0.000 1.024 113 V CB -0.405 31.415 31.823 -0.004 0.000 0.651 113 V HN 0.410 nan 8.190 nan 0.000 0.449 114 E N -0.291 119.906 120.200 -0.004 0.000 2.160 114 E HA -0.304 4.046 4.350 -0.000 0.000 0.195 114 E C 2.144 178.741 176.600 -0.006 0.000 0.991 114 E CA 1.471 57.869 56.400 -0.004 0.000 0.810 114 E CB -0.060 29.638 29.700 -0.002 0.000 0.742 114 E HN 0.664 nan 8.360 nan 0.000 0.466 115 E N 1.120 121.317 120.200 -0.005 0.000 2.051 115 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 115 E C 1.991 178.586 176.600 -0.009 0.000 0.991 115 E CA 0.893 57.290 56.400 -0.006 0.000 0.799 115 E CB -0.109 29.589 29.700 -0.004 0.000 0.748 115 E HN 0.174 nan 8.360 nan 0.000 0.449 116 L N 0.484 121.701 121.223 -0.010 0.000 2.046 116 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 116 L C 2.008 178.867 176.870 -0.018 0.000 1.077 116 L CA 1.457 56.290 54.840 -0.013 0.000 0.747 116 L CB -0.416 41.636 42.059 -0.011 0.000 0.896 116 L HN 0.219 nan 8.230 nan 0.000 0.432 117 E N -0.223 119.966 120.200 -0.018 0.000 2.526 117 E HA -0.068 4.282 4.350 -0.000 0.000 0.198 117 E C 1.851 178.435 176.600 -0.028 0.000 1.091 117 E CA 0.386 56.772 56.400 -0.024 0.000 0.880 117 E CB 0.025 29.713 29.700 -0.019 0.000 0.873 117 E HN 0.522 nan 8.360 nan 0.000 0.527 118 G N 1.127 109.914 108.800 -0.022 0.000 2.490 118 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.211 118 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.211 118 G C 1.296 176.181 174.900 -0.026 0.000 1.159 118 G CA -0.063 45.025 45.100 -0.019 0.000 0.819 118 G HN 0.131 nan 8.290 nan 0.000 0.539 119 E N 0.384 120.569 120.200 -0.024 0.000 2.015 119 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 119 E C 2.385 178.960 176.600 -0.043 0.000 0.991 119 E CA 0.508 56.893 56.400 -0.026 0.000 0.802 119 E CB -0.131 29.558 29.700 -0.019 0.000 0.759 119 E HN 0.342 nan 8.360 nan 0.000 0.447 120 I N 1.154 121.697 120.570 -0.046 0.000 2.077 120 I HA -0.392 3.778 4.170 -0.000 0.000 0.231 120 I C 2.523 178.573 176.117 -0.113 0.000 1.011 120 I CA 1.738 63.000 61.300 -0.064 0.000 1.304 120 I CB -0.746 37.222 38.000 -0.054 0.000 1.019 120 I HN 0.177 nan 8.210 nan 0.000 0.388 121 T N -0.097 114.374 114.554 -0.139 0.000 2.751 121 T HA -0.262 4.088 4.350 -0.000 0.000 0.268 121 T C 1.753 176.254 174.700 -0.332 0.000 1.045 121 T CA 2.209 64.150 62.100 -0.265 0.000 1.142 121 T CB -0.363 68.397 68.868 -0.180 0.000 0.851 121 T HN 0.427 nan 8.240 nan 0.000 0.474 122 T N 1.605 116.072 114.554 -0.144 0.000 2.857 122 T HA 0.003 4.353 4.350 -0.000 0.000 0.266 122 T C 1.814 176.482 174.700 -0.053 0.000 1.048 122 T CA 1.167 63.228 62.100 -0.066 0.000 1.139 122 T CB -0.177 68.679 68.868 -0.020 0.000 0.874 122 T HN 0.439 nan 8.240 nan 0.000 0.455 123 L N 0.386 121.569 121.223 -0.067 0.000 2.209 123 L HA 0.321 4.661 4.340 -0.000 0.000 0.207 123 L C 1.729 178.573 176.870 -0.043 0.000 1.094 123 L CA 1.385 56.202 54.840 -0.038 0.000 0.790 123 L CB -1.162 40.879 42.059 -0.030 0.000 0.932 123 L HN -0.063 nan 8.230 nan 0.000 0.447 124 N N 0.507 119.146 118.700 -0.102 0.000 2.084 124 N HA -0.175 4.565 4.740 -0.000 0.000 0.190 124 N C 1.856 177.370 175.510 0.006 0.000 1.030 124 N CA 2.021 55.022 53.050 -0.082 0.000 0.849 124 N CB -0.590 37.810 38.487 -0.144 0.000 1.012 124 N HN 0.654 nan 8.380 nan 0.000 0.423 125 H N -0.652 118.418 119.070 0.000 0.000 2.387 125 H HA -0.019 4.537 4.556 0.000 0.000 0.299 125 H C 1.782 177.110 175.328 0.000 0.000 1.090 125 H CA 1.048 57.096 56.048 0.000 0.000 1.332 125 H CB 0.187 29.949 29.762 0.000 0.000 1.386 125 H HN 0.060 nan 8.280 nan 0.000 0.516 126 K N 1.294 121.758 120.400 0.107 0.000 2.155 126 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 126 K C 2.074 178.698 176.600 0.039 0.000 1.052 126 K CA 0.565 56.888 56.287 0.059 0.000 0.948 126 K CB -0.065 32.455 32.500 0.033 0.000 0.728 126 K HN 0.281 nan 8.250 nan 0.000 0.448 127 L N 0.458 121.700 121.223 0.032 0.000 2.034 127 L HA -0.118 4.222 4.340 -0.000 0.000 0.203 127 L C 2.512 179.400 176.870 0.029 0.000 1.074 127 L CA 1.618 56.471 54.840 0.022 0.000 0.748 127 L CB -0.718 41.347 42.059 0.011 0.000 0.905 127 L HN 0.327 nan 8.230 nan 0.000 0.439 128 Q N 0.286 120.112 119.800 0.043 0.000 2.124 128 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 128 Q C 0.685 176.708 176.000 0.038 0.000 0.977 128 Q CA 1.333 57.162 55.803 0.043 0.000 0.850 128 Q CB -0.657 28.118 28.738 0.062 0.000 0.901 128 Q HN 0.681 nan 8.270 nan 0.000 0.429 129 D N -0.812 119.616 120.400 0.047 0.000 2.372 129 D HA 0.182 4.822 4.640 -0.000 0.000 0.243 129 D C 0.700 177.014 176.300 0.024 0.000 1.121 129 D CA 1.248 55.267 54.000 0.031 0.000 0.898 129 D CB 1.188 42.011 40.800 0.038 0.000 1.202 129 D HN 0.405 nan 8.370 nan 0.000 0.428 130 A N 2.802 125.631 122.820 0.015 0.000 1.265 130 A HA -0.389 3.931 4.320 -0.000 0.000 0.291 130 A C 2.128 179.718 177.584 0.011 0.000 1.196 130 A CA 3.226 55.270 52.037 0.012 0.000 1.094 130 A CB -2.467 16.540 19.000 0.012 0.000 1.471 130 A HN 1.139 nan 8.150 nan 0.000 0.723 131 S N 0.178 115.886 115.700 0.013 0.000 2.359 131 S HA -0.048 4.422 4.470 -0.000 0.000 0.222 131 S C 2.173 176.779 174.600 0.010 0.000 1.038 131 S CA 2.957 61.164 58.200 0.011 0.000 1.051 131 S CB -0.939 62.268 63.200 0.011 0.000 0.944 131 S HN 2.236 nan 8.310 nan 0.000 0.433 132 A N 1.026 123.854 122.820 0.012 0.000 1.933 132 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 132 A C 2.284 179.872 177.584 0.008 0.000 1.175 132 A CA 1.698 53.742 52.037 0.011 0.000 0.628 132 A CB -0.646 18.362 19.000 0.014 0.000 0.814 132 A HN 0.605 nan 8.150 nan 0.000 0.444 133 E N -0.540 119.665 120.200 0.008 0.000 2.075 133 E HA -0.007 4.343 4.350 -0.000 0.000 0.190 133 E C 2.183 178.785 176.600 0.004 0.000 0.969 133 E CA 0.909 57.312 56.400 0.005 0.000 0.815 133 E CB -0.388 29.314 29.700 0.004 0.000 0.776 133 E HN 0.280 nan 8.360 nan 0.000 0.457 134 V N 2.267 122.184 119.914 0.005 0.000 2.594 134 V HA -0.186 3.934 4.120 -0.000 0.000 0.253 134 V C 2.442 178.538 176.094 0.004 0.000 1.069 134 V CA 1.696 63.998 62.300 0.004 0.000 1.082 134 V CB -0.298 31.527 31.823 0.004 0.000 0.680 134 V HN 0.259 nan 8.190 nan 0.000 0.469 135 E N 0.593 120.795 120.200 0.004 0.000 2.107 135 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 135 E C 2.355 178.957 176.600 0.003 0.000 0.982 135 E CA 1.006 57.408 56.400 0.004 0.000 0.809 135 E CB -0.012 29.691 29.700 0.005 0.000 0.756 135 E HN 0.408 nan 8.360 nan 0.000 0.459 136 R N 1.434 121.936 120.500 0.004 0.000 2.075 136 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 136 R C 2.659 178.960 176.300 0.002 0.000 1.126 136 R CA 1.417 57.519 56.100 0.003 0.000 0.963 136 R CB -1.269 29.033 30.300 0.003 0.000 0.858 136 R HN 0.360 nan 8.270 nan 0.000 0.435 137 L N 0.074 121.298 121.223 0.002 0.000 2.012 137 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 137 L C 2.533 179.404 176.870 0.002 0.000 1.073 137 L CA 2.586 57.427 54.840 0.002 0.000 0.748 137 L CB -0.589 41.471 42.059 0.002 0.000 0.891 137 L HN 0.277 nan 8.230 nan 0.000 0.431 138 R N 0.152 120.653 120.500 0.002 0.000 2.073 138 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 138 R C 2.439 178.740 176.300 0.002 0.000 1.134 138 R CA 2.339 58.441 56.100 0.002 0.000 0.952 138 R CB -2.019 28.282 30.300 0.002 0.000 0.850 138 R HN 0.650 nan 8.270 nan 0.000 0.433 139 R N 0.015 120.516 120.500 0.002 0.000 2.115 139 R HA 0.037 4.377 4.340 -0.000 0.000 0.230 139 R C 2.603 178.904 176.300 0.001 0.000 1.111 139 R CA 2.197 58.298 56.100 0.002 0.000 0.976 139 R CB -1.616 28.685 30.300 0.002 0.000 0.870 139 R HN 0.847 nan 8.270 nan 0.000 0.445 140 E N -0.220 119.981 120.200 0.001 0.000 2.017 140 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 140 E C 1.529 178.129 176.600 0.001 0.000 0.997 140 E CA 1.274 57.675 56.400 0.001 0.000 0.804 140 E CB -1.065 28.636 29.700 0.001 0.000 0.757 140 E HN 0.963 nan 8.360 nan 0.000 0.448 141 N N 0.291 118.991 118.700 0.001 0.000 2.990 141 N HA 0.529 5.269 4.740 -0.000 0.000 0.288 141 N C 0.692 176.202 175.510 0.001 0.000 1.624 141 N CA 0.762 53.812 53.050 0.001 0.000 0.961 141 N CB -0.488 37.999 38.487 0.001 0.000 1.259 141 N HN 0.919 nan 8.380 nan 0.000 0.489 142 Q N 0.000 119.801 119.800 0.001 0.000 0.000 142 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 142 Q CA 0.000 55.804 55.803 0.001 0.000 0.000 142 Q CB 0.000 28.738 28.738 0.001 0.000 0.000 142 Q HN 0.000 nan 8.270 nan 0.000 0.000