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 2xc0_1_L DATA FIRST_RESID 89 DATA SEQUENCE cSLDNGDcDQ FcXXXXXXVV cScARGYTLA DNGKAcIPTG PYPCGKQTLE DATA SEQUENCE R 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 89 c HA 0.000 nan 4.570 nan 0.000 0.325 89 c C 0.000 174.096 174.090 0.009 0.000 1.270 89 c CA 0.000 56.336 56.329 0.011 0.000 1.963 89 c CB 0.000 42.519 42.510 0.015 0.000 2.134 90 S N 1.143 116.847 115.700 0.007 0.000 2.378 90 S HA -0.186 4.283 4.470 -0.000 0.000 0.229 90 S C 0.425 175.028 174.600 0.005 0.000 1.052 90 S CA 1.717 59.920 58.200 0.005 0.000 1.084 90 S CB -0.273 62.929 63.200 0.004 0.000 0.950 90 S HN 0.553 nan 8.310 nan 0.000 0.440 91 L N 1.984 123.210 121.223 0.004 0.000 2.307 91 L HA 0.330 4.670 4.340 -0.000 0.000 0.282 91 L C -0.328 176.544 176.870 0.003 0.000 1.051 91 L CA 0.116 54.958 54.840 0.003 0.000 0.804 91 L CB 0.554 42.614 42.059 0.002 0.000 1.197 91 L HN 0.095 nan 8.230 nan 0.000 0.431 92 D N 2.754 123.155 120.400 0.002 0.000 3.077 92 D HA -0.288 4.351 4.640 -0.000 0.000 0.217 92 D C 0.557 176.857 176.300 0.000 0.000 1.162 92 D CA 1.228 55.228 54.000 -0.000 0.000 0.943 92 D CB -1.231 39.568 40.800 -0.002 0.000 1.122 92 D HN 0.970 nan 8.370 nan 0.000 0.413 93 N N -0.615 118.088 118.700 0.005 0.000 2.741 93 N HA -0.225 4.515 4.740 -0.000 0.000 0.250 93 N C 0.800 176.315 175.510 0.009 0.000 1.115 93 N CA 2.307 55.363 53.050 0.009 0.000 0.724 93 N CB -1.334 37.157 38.487 0.007 0.000 1.090 93 N HN 1.002 nan 8.380 nan 0.000 0.558 94 G N 0.066 108.870 108.800 0.007 0.000 2.203 94 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.263 94 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.263 94 G C 0.292 175.193 174.900 0.000 0.000 1.012 94 G CA 0.543 45.647 45.100 0.005 0.000 0.749 94 G HN 0.777 nan 8.290 nan 0.000 0.512 95 D N -2.554 117.844 120.400 -0.003 0.000 3.059 95 D HA -0.214 4.426 4.640 -0.000 0.000 0.220 95 D C 0.917 177.207 176.300 -0.016 0.000 1.169 95 D CA 1.401 55.396 54.000 -0.009 0.000 0.902 95 D CB -1.950 38.846 40.800 -0.007 0.000 1.116 95 D HN 0.715 nan 8.370 nan 0.000 0.417 96 c N 0.462 119.052 118.600 -0.017 0.000 2.601 96 c HA 0.114 4.684 4.570 -0.000 0.000 0.409 96 c C 2.019 176.075 174.090 -0.057 0.000 1.293 96 c CA -0.512 55.798 56.329 -0.031 0.000 2.101 96 c CB 0.953 43.453 42.510 -0.018 0.000 2.639 96 c HN 0.178 nan 8.230 nan 0.000 0.592 97 D N -0.264 120.084 120.400 -0.086 0.000 2.183 97 D HA -0.032 4.608 4.640 -0.000 0.000 0.203 97 D C 1.611 177.797 176.300 -0.189 0.000 0.969 97 D CA 1.449 55.377 54.000 -0.120 0.000 0.842 97 D CB 0.348 41.074 40.800 -0.124 0.000 0.957 97 D HN 0.697 nan 8.370 nan 0.000 0.484 98 Q N -1.366 118.280 119.800 -0.256 0.000 3.046 98 Q HA 0.267 4.607 4.340 -0.000 0.000 0.211 98 Q C -0.416 175.439 176.000 -0.241 0.000 1.153 98 Q CA -0.661 54.890 55.803 -0.420 0.000 0.326 98 Q CB 0.238 28.480 28.738 -0.827 0.000 5.660 98 Q HN -0.010 nan 8.270 nan 0.000 0.312 99 F N 0.765 120.677 119.950 -0.064 0.000 2.418 99 F HA 0.264 4.791 4.527 0.000 0.000 0.341 99 F C 0.512 176.293 175.800 -0.030 0.000 1.120 99 F CA -1.236 56.739 58.000 -0.041 0.000 1.232 99 F CB 0.332 39.313 39.000 -0.033 0.000 1.175 99 F HN 0.309 nan 8.300 nan 0.000 0.569 108 V N 2.906 122.832 119.914 0.020 0.000 2.357 108 V HA 0.383 4.503 4.120 -0.000 0.000 0.281 108 V C 0.248 176.363 176.094 0.036 0.000 1.015 108 V CA -0.526 61.789 62.300 0.025 0.000 0.827 108 V CB 1.379 33.218 31.823 0.026 0.000 1.018 108 V HN 0.979 nan 8.190 nan 0.000 0.432 109 c N 3.894 122.511 118.600 0.029 0.000 2.595 109 c HA 0.770 5.340 4.570 -0.000 0.000 0.384 109 c C 1.039 175.157 174.090 0.047 0.000 1.289 109 c CA 0.084 56.431 56.329 0.030 0.000 2.372 109 c CB 0.643 43.154 42.510 0.002 0.000 2.593 109 c HN 1.088 nan 8.230 nan 0.000 0.639 110 S N 0.292 116.028 115.700 0.061 0.000 2.643 110 S HA 0.783 5.253 4.470 -0.000 0.000 0.270 110 S C -1.224 173.352 174.600 -0.041 0.000 1.166 110 S CA -0.718 57.533 58.200 0.085 0.000 0.815 110 S CB 0.693 64.008 63.200 0.192 0.000 1.139 110 S HN 0.843 nan 8.310 nan 0.000 0.472 111 c N 0.842 119.425 118.600 -0.028 0.000 3.080 111 c HA 0.974 5.544 4.570 -0.000 0.000 0.307 111 c C 0.856 174.904 174.090 -0.069 0.000 1.311 111 c CA -0.451 55.707 56.329 -0.284 0.000 1.533 111 c CB 0.996 43.413 42.510 -0.155 0.000 1.970 111 c HN 1.272 nan 8.230 nan 0.000 0.467 112 A N 1.006 123.685 122.820 -0.235 0.000 2.366 112 A HA 0.553 4.872 4.320 -0.000 0.000 0.249 112 A C 0.453 178.192 177.584 0.259 0.000 1.084 112 A CA -0.149 51.985 52.037 0.162 0.000 0.794 112 A CB 0.125 19.179 19.000 0.089 0.000 1.034 112 A HN 0.960 nan 8.150 nan 0.000 0.491 113 R N 0.080 120.721 120.500 0.235 0.000 2.505 113 R HA 0.159 4.499 4.340 -0.000 0.000 0.274 113 R C 1.201 177.615 176.300 0.190 0.000 0.955 113 R CA 1.686 57.893 56.100 0.178 0.000 1.109 113 R CB -0.331 30.048 30.300 0.131 0.000 0.890 113 R HN 1.944 nan 8.270 nan 0.000 0.415 114 G N 2.145 110.996 108.800 0.085 0.000 2.157 114 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.248 114 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.248 114 G C -0.779 173.983 174.900 -0.229 0.000 0.979 114 G CA 0.348 45.408 45.100 -0.067 0.000 0.650 114 G HN 0.602 nan 8.290 nan 0.000 0.529 115 Y N -0.034 120.262 120.300 -0.006 0.000 2.545 115 Y HA 0.663 5.213 4.550 -0.000 0.000 0.348 115 Y C 0.454 176.344 175.900 -0.016 0.000 1.002 115 Y CA -0.427 57.658 58.100 -0.024 0.000 1.039 115 Y CB 2.337 40.765 38.460 -0.054 0.000 1.271 115 Y HN 0.109 nan 8.280 nan 0.000 0.467 116 T N 2.966 117.606 114.554 0.143 0.000 2.863 116 T HA 0.339 4.689 4.350 -0.000 0.000 0.285 116 T C -1.038 173.702 174.700 0.067 0.000 1.009 116 T CA -0.727 61.422 62.100 0.082 0.000 0.989 116 T CB 1.500 70.394 68.868 0.043 0.000 1.004 116 T HN 0.416 nan 8.240 nan 0.000 0.455 117 L N 3.595 124.844 121.223 0.042 0.000 2.513 117 L HA 0.491 4.831 4.340 -0.000 0.000 0.272 117 L C 0.816 177.697 176.870 0.019 0.000 1.187 117 L CA 0.156 55.008 54.840 0.020 0.000 0.895 117 L CB -0.625 41.444 42.059 0.016 0.000 1.147 117 L HN 0.902 nan 8.230 nan 0.000 0.483 118 A N 4.206 127.034 122.820 0.012 0.000 2.407 118 A HA 0.050 4.370 4.320 -0.000 0.000 0.257 118 A C 1.182 178.770 177.584 0.007 0.000 1.131 118 A CA 0.396 52.439 52.037 0.010 0.000 0.803 118 A CB -0.057 18.946 19.000 0.005 0.000 1.083 118 A HN 0.877 nan 8.150 nan 0.000 0.512 119 D N 0.174 120.577 120.400 0.005 0.000 2.092 119 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 119 D C 1.578 177.879 176.300 0.002 0.000 0.994 119 D CA 2.085 56.087 54.000 0.003 0.000 0.828 119 D CB -0.488 40.313 40.800 0.002 0.000 0.963 119 D HN 0.781 nan 8.370 nan 0.000 0.450 120 N N 0.153 118.853 118.700 0.000 0.000 2.513 120 N HA -0.080 4.660 4.740 -0.000 0.000 0.187 120 N C 1.389 176.898 175.510 -0.001 0.000 1.056 120 N CA 1.492 54.541 53.050 -0.001 0.000 0.907 120 N CB -0.527 37.959 38.487 -0.003 0.000 0.954 120 N HN 0.219 nan 8.380 nan 0.000 0.445 121 G N -0.841 107.959 108.800 -0.000 0.000 2.155 121 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.257 121 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.257 121 G C 0.753 175.651 174.900 -0.004 0.000 0.983 121 G CA 0.903 46.004 45.100 0.001 0.000 0.676 121 G HN 0.553 nan 8.290 nan 0.000 0.528 122 K N -0.651 119.743 120.400 -0.010 0.000 2.485 122 K HA 0.571 4.890 4.320 -0.000 0.000 0.200 122 K C 1.532 178.112 176.600 -0.034 0.000 1.344 122 K CA 0.369 56.644 56.287 -0.019 0.000 0.948 122 K CB 0.424 32.914 32.500 -0.016 0.000 1.454 122 K HN 0.538 nan 8.250 nan 0.000 0.502 123 A N 1.156 123.960 122.820 -0.028 0.000 2.406 123 A HA 0.296 4.616 4.320 -0.000 0.000 0.243 123 A C -0.237 177.328 177.584 -0.033 0.000 1.082 123 A CA -0.073 51.944 52.037 -0.033 0.000 0.786 123 A CB 0.195 19.185 19.000 -0.016 0.000 1.029 123 A HN 0.412 nan 8.150 nan 0.000 0.495 124 c N 2.080 120.655 118.600 -0.041 0.000 2.345 124 c HA 0.545 5.115 4.570 -0.000 0.000 0.323 124 c C -0.215 173.950 174.090 0.125 0.000 1.276 124 c CA -0.603 55.723 56.329 -0.006 0.000 1.543 124 c CB 0.116 42.519 42.510 -0.179 0.000 2.211 124 c HN 0.588 nan 8.230 nan 0.000 0.493 125 I N 4.968 125.630 120.570 0.153 0.000 2.321 125 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 125 I C -2.287 173.890 176.117 0.100 0.000 0.998 125 I CA -2.555 58.815 61.300 0.117 0.000 1.227 125 I CB 1.109 39.134 38.000 0.043 0.000 1.368 125 I HN 0.281 nan 8.210 nan 0.000 0.466 126 P HA 0.123 nan 4.420 nan 0.000 0.271 126 P C 1.007 178.174 177.300 -0.222 0.000 1.220 126 P CA -0.037 62.844 63.100 -0.365 0.000 0.768 126 P CB 0.645 32.149 31.700 -0.326 0.000 0.848 127 T N 0.025 114.435 114.554 -0.239 0.000 3.009 127 T HA 0.191 4.541 4.350 -0.000 0.000 0.258 127 T C 0.943 175.572 174.700 -0.119 0.000 1.063 127 T CA 0.597 62.618 62.100 -0.131 0.000 1.139 127 T CB -0.468 68.347 68.868 -0.088 0.000 0.890 127 T HN 0.404 nan 8.240 nan 0.000 0.471 128 G N 1.302 110.012 108.800 -0.150 0.000 2.667 128 G HA2 0.576 4.536 3.960 -0.000 0.000 0.310 128 G HA3 0.576 4.536 3.960 -0.000 0.000 0.310 128 G C -1.806 172.996 174.900 -0.165 0.000 1.259 128 G CA -1.326 43.706 45.100 -0.113 0.000 1.019 128 G HN 0.057 nan 8.290 nan 0.000 0.496 129 P HA 0.054 nan 4.420 nan 0.000 0.227 129 P C -0.564 176.336 177.300 -0.666 0.000 1.161 129 P CA 0.786 63.645 63.100 -0.402 0.000 0.788 129 P CB 0.244 31.689 31.700 -0.425 0.000 0.822 130 Y N 1.726 121.987 120.300 -0.064 0.000 2.638 130 Y HA 0.341 4.891 4.550 -0.000 0.000 0.367 130 Y C -1.887 173.968 175.900 -0.075 0.000 1.001 130 Y CA -2.764 55.305 58.100 -0.052 0.000 1.133 130 Y CB -0.059 38.383 38.460 -0.031 0.000 1.199 130 Y HN 0.021 nan 8.280 nan 0.000 0.642 131 P HA 0.101 nan 4.420 nan 0.000 0.275 131 P C 0.168 177.481 177.300 0.022 0.000 1.228 131 P CA -0.414 62.585 63.100 -0.170 0.000 0.786 131 P CB 0.867 32.264 31.700 -0.506 0.000 0.927 132 C N 0.700 120.052 119.300 0.087 0.000 2.502 132 C HA 0.432 4.892 4.460 -0.000 0.000 0.404 132 C C 1.550 176.676 174.990 0.228 0.000 1.409 132 C CA 0.525 59.646 59.018 0.171 0.000 1.648 132 C CB -1.522 26.329 27.740 0.185 0.000 2.571 132 C HN 1.066 nan 8.230 nan 0.000 0.601 133 G N 2.767 111.654 108.800 0.145 0.000 2.159 133 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.256 133 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.256 133 G C -0.157 174.806 174.900 0.104 0.000 0.977 133 G CA 0.476 45.643 45.100 0.113 0.000 0.652 133 G HN 0.884 nan 8.290 nan 0.000 0.531 134 K N 0.937 121.408 120.400 0.119 0.000 2.235 134 K HA 0.435 4.754 4.320 -0.000 0.000 0.266 134 K C 0.698 177.346 176.600 0.080 0.000 0.980 134 K CA -0.525 55.819 56.287 0.094 0.000 0.849 134 K CB 1.358 33.913 32.500 0.093 0.000 1.098 134 K HN 0.521 nan 8.250 nan 0.000 0.445 135 Q N 0.863 120.700 119.800 0.061 0.000 2.395 135 Q HA 0.053 4.393 4.340 -0.000 0.000 0.271 135 Q C 0.217 176.259 176.000 0.069 0.000 1.026 135 Q CA 0.418 56.256 55.803 0.058 0.000 0.900 135 Q CB 0.393 29.156 28.738 0.041 0.000 1.266 135 Q HN 0.594 nan 8.270 nan 0.000 0.430 136 T N -0.315 114.291 114.554 0.087 0.000 2.909 136 T HA 0.623 4.973 4.350 -0.000 0.000 0.286 136 T C -0.464 174.285 174.700 0.081 0.000 1.002 136 T CA -0.843 61.331 62.100 0.123 0.000 1.074 136 T CB 0.542 69.531 68.868 0.201 0.000 0.984 136 T HN 0.279 nan 8.240 nan 0.000 0.495 137 L N 1.880 123.143 121.223 0.065 0.000 2.354 137 L HA 0.508 4.848 4.340 -0.000 0.000 0.269 137 L C 1.379 178.278 176.870 0.048 0.000 1.005 137 L CA -0.718 54.146 54.840 0.040 0.000 0.819 137 L CB 1.500 43.566 42.059 0.012 0.000 1.311 137 L HN 0.675 nan 8.230 nan 0.000 0.423 138 E N 1.274 121.498 120.200 0.040 0.000 2.076 138 E HA 0.096 4.446 4.350 -0.000 0.000 0.190 138 E C 0.697 177.311 176.600 0.023 0.000 0.979 138 E CA 1.150 57.574 56.400 0.041 0.000 0.807 138 E CB 0.188 29.907 29.700 0.032 0.000 0.761 138 E HN 0.634 nan 8.360 nan 0.000 0.454 139 R N 0.000 120.506 120.500 0.011 0.000 2.786 139 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 139 R CA 0.000 nan 56.100 nan 0.000 0.921 139 R CB 0.000 nan 30.300 nan 0.000 0.687 139 R HN 0.000 nan 8.270 nan 0.000 0.535