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 2xbv_1_L DATA FIRST_RESID 89 DATA SEQUENCE cSXDNGDcDQ 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 0.000 174.095 174.090 0.008 0.000 1.270 89 c CA 0.000 56.335 56.329 0.010 0.000 1.963 89 c CB 0.000 42.520 42.510 0.016 0.000 2.134 93 N N 0.885 119.586 118.700 0.002 0.000 2.741 93 N HA -0.183 4.557 4.740 -0.000 0.000 0.251 93 N C 0.883 176.395 175.510 0.003 0.000 1.112 93 N CA 2.101 55.154 53.050 0.005 0.000 0.750 93 N CB -1.081 37.406 38.487 0.000 0.000 1.119 93 N HN 0.737 nan 8.380 nan 0.000 0.561 94 G N 0.313 109.115 108.800 0.003 0.000 2.283 94 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.280 94 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.280 94 G C 0.403 175.301 174.900 -0.003 0.000 1.029 94 G CA 0.660 45.762 45.100 0.002 0.000 0.840 94 G HN 0.790 nan 8.290 nan 0.000 0.505 95 D N -3.189 117.207 120.400 -0.007 0.000 3.006 95 D HA -0.251 4.389 4.640 -0.000 0.000 0.208 95 D C 1.103 177.391 176.300 -0.021 0.000 1.116 95 D CA 1.399 55.391 54.000 -0.012 0.000 0.998 95 D CB -2.165 38.629 40.800 -0.010 0.000 1.124 95 D HN 0.775 nan 8.370 nan 0.000 0.413 96 c N 1.376 119.963 118.600 -0.022 0.000 2.665 96 c HA 0.014 4.584 4.570 -0.000 0.000 0.416 96 c C 2.013 176.065 174.090 -0.064 0.000 1.305 96 c CA -0.099 56.207 56.329 -0.039 0.000 1.903 96 c CB 0.573 43.066 42.510 -0.029 0.000 2.704 96 c HN 0.200 nan 8.230 nan 0.000 0.629 97 D N -0.382 119.960 120.400 -0.096 0.000 2.213 97 D HA 0.006 4.645 4.640 -0.000 0.000 0.205 97 D C 1.601 177.782 176.300 -0.199 0.000 0.961 97 D CA 1.286 55.209 54.000 -0.128 0.000 0.853 97 D CB 0.324 41.045 40.800 -0.133 0.000 0.967 97 D HN 0.718 nan 8.370 nan 0.000 0.496 98 Q N -1.421 118.221 119.800 -0.264 0.000 3.016 98 Q HA 0.254 4.594 4.340 -0.000 0.000 0.209 98 Q C -0.240 175.587 176.000 -0.288 0.000 1.139 98 Q CA -0.678 54.861 55.803 -0.441 0.000 0.342 98 Q CB 0.295 28.541 28.738 -0.820 0.000 5.522 98 Q HN -0.029 nan 8.270 nan 0.000 0.305 99 F N 0.211 120.124 119.950 -0.061 0.000 2.390 99 F HA 0.442 4.969 4.527 0.000 0.000 0.307 99 F C 0.508 176.291 175.800 -0.029 0.000 1.227 99 F CA -0.975 57.002 58.000 -0.039 0.000 1.179 99 F CB 0.384 39.366 39.000 -0.030 0.000 1.280 99 F HN 0.348 nan 8.300 nan 0.000 0.548 108 V N 3.657 123.581 119.914 0.017 0.000 2.482 108 V HA 0.495 4.615 4.120 -0.000 0.000 0.295 108 V C 0.027 176.139 176.094 0.030 0.000 1.026 108 V CA -0.474 61.838 62.300 0.021 0.000 0.856 108 V CB 1.827 33.663 31.823 0.022 0.000 1.001 108 V HN 1.010 nan 8.190 nan 0.000 0.424 109 c N 3.424 122.038 118.600 0.024 0.000 2.362 109 c HA 0.938 5.508 4.570 -0.000 0.000 0.363 109 c C 0.691 174.806 174.090 0.041 0.000 1.220 109 c CA -0.360 55.983 56.329 0.024 0.000 2.379 109 c CB 1.140 43.646 42.510 -0.006 0.000 2.351 109 c HN 1.037 nan 8.230 nan 0.000 0.582 110 S N -0.416 115.314 115.700 0.050 0.000 2.588 110 S HA 0.768 5.238 4.470 -0.000 0.000 0.269 110 S C -1.227 173.341 174.600 -0.053 0.000 1.157 110 S CA -0.680 57.568 58.200 0.080 0.000 0.824 110 S CB 0.549 63.865 63.200 0.194 0.000 1.126 110 S HN 0.861 nan 8.310 nan 0.000 0.464 111 c N 1.051 119.615 118.600 -0.060 0.000 2.848 111 c HA 0.979 5.549 4.570 -0.000 0.000 0.317 111 c C 0.982 175.008 174.090 -0.107 0.000 1.260 111 c CA -0.503 55.635 56.329 -0.319 0.000 1.656 111 c CB 1.029 43.414 42.510 -0.209 0.000 2.174 111 c HN 1.257 nan 8.230 nan 0.000 0.479 112 A N 1.088 123.758 122.820 -0.249 0.000 2.366 112 A HA 0.499 4.819 4.320 -0.000 0.000 0.249 112 A C 0.478 178.223 177.584 0.269 0.000 1.084 112 A CA -0.129 52.023 52.037 0.191 0.000 0.794 112 A CB 0.147 19.225 19.000 0.131 0.000 1.034 112 A HN 0.947 nan 8.150 nan 0.000 0.491 113 R N 0.354 120.998 120.500 0.241 0.000 2.537 113 R HA 0.255 4.595 4.340 -0.000 0.000 0.281 113 R C 1.029 177.434 176.300 0.175 0.000 0.988 113 R CA 1.455 57.660 56.100 0.175 0.000 1.077 113 R CB -0.293 30.082 30.300 0.125 0.000 0.932 113 R HN 1.848 nan 8.270 nan 0.000 0.409 114 G N 2.410 111.266 108.800 0.093 0.000 2.159 114 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.227 114 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.227 114 G C -0.880 173.885 174.900 -0.224 0.000 0.986 114 G CA 0.094 45.163 45.100 -0.052 0.000 0.651 114 G HN 0.603 nan 8.290 nan 0.000 0.523 115 Y N 0.196 120.494 120.300 -0.004 0.000 2.553 115 Y HA 0.672 5.222 4.550 -0.000 0.000 0.347 115 Y C 0.509 176.400 175.900 -0.015 0.000 1.019 115 Y CA -0.165 57.922 58.100 -0.021 0.000 1.032 115 Y CB 2.261 40.691 38.460 -0.050 0.000 1.284 115 Y HN 0.322 nan 8.280 nan 0.000 0.466 116 T N -0.194 114.450 114.554 0.150 0.000 2.893 116 T HA 0.523 4.873 4.350 -0.000 0.000 0.291 116 T C -1.167 173.572 174.700 0.065 0.000 1.028 116 T CA -0.873 61.277 62.100 0.083 0.000 0.995 116 T CB 1.702 70.599 68.868 0.047 0.000 1.051 116 T HN 0.471 nan 8.240 nan 0.000 0.470 117 L N 3.088 124.333 121.223 0.038 0.000 2.418 117 L HA 0.573 4.912 4.340 -0.000 0.000 0.274 117 L C 0.840 177.719 176.870 0.015 0.000 1.135 117 L CA 0.156 55.005 54.840 0.015 0.000 0.870 117 L CB -0.562 41.503 42.059 0.010 0.000 1.154 117 L HN 1.037 nan 8.230 nan 0.000 0.462 118 A N 4.008 126.834 122.820 0.009 0.000 2.433 118 A HA 0.051 4.371 4.320 -0.000 0.000 0.250 118 A C 1.105 178.692 177.584 0.004 0.000 1.113 118 A CA 0.326 52.367 52.037 0.008 0.000 0.794 118 A CB -0.013 18.989 19.000 0.003 0.000 1.067 118 A HN 0.862 nan 8.150 nan 0.000 0.510 119 D N -0.045 120.357 120.400 0.003 0.000 2.144 119 D HA -0.129 4.510 4.640 -0.000 0.000 0.199 119 D C 1.459 177.760 176.300 0.001 0.000 0.984 119 D CA 1.728 55.730 54.000 0.002 0.000 0.834 119 D CB -0.345 40.456 40.800 0.002 0.000 0.955 119 D HN 0.608 nan 8.370 nan 0.000 0.465 120 N N 0.187 118.886 118.700 -0.001 0.000 2.205 120 N HA -0.071 4.669 4.740 -0.000 0.000 0.186 120 N C 1.494 177.002 175.510 -0.003 0.000 1.015 120 N CA 1.547 54.595 53.050 -0.003 0.000 0.862 120 N CB -0.278 38.205 38.487 -0.006 0.000 0.986 120 N HN 0.289 nan 8.380 nan 0.000 0.429 121 G N -0.612 108.186 108.800 -0.003 0.000 2.159 121 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.256 121 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.256 121 G C 0.869 175.764 174.900 -0.009 0.000 0.977 121 G CA 0.846 45.944 45.100 -0.003 0.000 0.652 121 G HN 0.434 nan 8.290 nan 0.000 0.531 122 K N -0.601 119.790 120.400 -0.014 0.000 2.474 122 K HA 0.576 4.895 4.320 -0.000 0.000 0.204 122 K C 1.212 177.790 176.600 -0.037 0.000 1.220 122 K CA 0.588 56.862 56.287 -0.023 0.000 0.966 122 K CB 0.944 33.433 32.500 -0.018 0.000 1.049 122 K HN 0.528 nan 8.250 nan 0.000 0.554 123 A N 0.721 123.523 122.820 -0.030 0.000 2.294 123 A HA 0.529 4.849 4.320 -0.000 0.000 0.330 123 A C -0.623 176.939 177.584 -0.037 0.000 1.133 123 A CA -0.530 51.486 52.037 -0.036 0.000 0.836 123 A CB 0.816 19.805 19.000 -0.019 0.000 1.190 123 A HN 0.253 nan 8.150 nan 0.000 0.492 124 c N 1.224 119.796 118.600 -0.047 0.000 2.345 124 c HA 0.608 5.178 4.570 -0.000 0.000 0.323 124 c C -0.144 174.022 174.090 0.127 0.000 1.276 124 c CA -0.336 55.983 56.329 -0.016 0.000 1.543 124 c CB -0.601 41.779 42.510 -0.217 0.000 2.211 124 c HN 0.620 nan 8.230 nan 0.000 0.493 125 I N 5.243 125.913 120.570 0.166 0.000 2.378 125 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 125 I C -2.247 173.934 176.117 0.107 0.000 0.992 125 I CA -1.913 59.465 61.300 0.131 0.000 1.154 125 I CB 1.410 39.438 38.000 0.047 0.000 1.315 125 I HN 0.318 nan 8.210 nan 0.000 0.448 126 P HA 0.039 nan 4.420 nan 0.000 0.269 126 P C 0.713 177.898 177.300 -0.192 0.000 1.209 126 P CA -0.110 62.785 63.100 -0.341 0.000 0.776 126 P CB 0.578 32.086 31.700 -0.320 0.000 0.876 127 T N -0.920 113.509 114.554 -0.208 0.000 3.044 127 T HA 0.350 4.700 4.350 -0.000 0.000 0.250 127 T C 0.805 175.441 174.700 -0.106 0.000 1.081 127 T CA 0.286 62.318 62.100 -0.113 0.000 1.040 127 T CB -0.214 68.610 68.868 -0.073 0.000 0.962 127 T HN 0.476 nan 8.240 nan 0.000 0.506 128 G N 1.329 110.043 108.800 -0.144 0.000 2.866 128 G HA2 0.584 4.544 3.960 -0.000 0.000 0.289 128 G HA3 0.584 4.544 3.960 -0.000 0.000 0.289 128 G C -2.191 172.603 174.900 -0.176 0.000 1.396 128 G CA -1.196 43.834 45.100 -0.116 0.000 0.848 128 G HN -0.074 nan 8.290 nan 0.000 0.515 129 P HA 0.097 nan 4.420 nan 0.000 0.231 129 P C -0.637 176.211 177.300 -0.752 0.000 1.168 129 P CA 0.744 63.564 63.100 -0.467 0.000 0.779 129 P CB 0.231 31.619 31.700 -0.521 0.000 0.844 130 Y N 1.472 121.730 120.300 -0.068 0.000 2.495 130 Y HA 0.337 4.886 4.550 -0.000 0.000 0.362 130 Y C -1.859 173.991 175.900 -0.083 0.000 0.956 130 Y CA -2.760 55.306 58.100 -0.057 0.000 1.127 130 Y CB -0.029 38.410 38.460 -0.034 0.000 1.173 130 Y HN 0.017 nan 8.280 nan 0.000 0.639 131 P HA 0.113 nan 4.420 nan 0.000 0.272 131 P C 0.198 177.493 177.300 -0.007 0.000 1.240 131 P CA -0.318 62.659 63.100 -0.205 0.000 0.791 131 P CB 1.002 32.344 31.700 -0.596 0.000 0.978 132 C N -1.142 118.204 119.300 0.077 0.000 2.676 132 C HA 0.565 5.025 4.460 -0.000 0.000 0.416 132 C C 1.525 176.647 174.990 0.220 0.000 1.299 132 C CA 0.409 59.527 59.018 0.168 0.000 2.048 132 C CB -0.916 26.932 27.740 0.179 0.000 2.713 132 C HN 1.022 nan 8.230 nan 0.000 0.624 133 G N 2.120 111.006 108.800 0.143 0.000 2.153 133 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.252 133 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.252 133 G C -0.180 174.785 174.900 0.108 0.000 0.994 133 G CA 0.437 45.606 45.100 0.114 0.000 0.698 133 G HN 0.890 nan 8.290 nan 0.000 0.521 134 K N 0.490 120.959 120.400 0.114 0.000 2.270 134 K HA 0.387 4.707 4.320 -0.000 0.000 0.255 134 K C 0.622 177.269 176.600 0.078 0.000 0.936 134 K CA -0.614 55.727 56.287 0.091 0.000 0.809 134 K CB 1.477 34.029 32.500 0.086 0.000 1.131 134 K HN 0.489 nan 8.250 nan 0.000 0.427 135 Q N 0.975 120.811 119.800 0.060 0.000 2.395 135 Q HA 0.066 4.406 4.340 -0.000 0.000 0.271 135 Q C 0.293 176.334 176.000 0.068 0.000 1.026 135 Q CA 0.331 56.169 55.803 0.057 0.000 0.900 135 Q CB 0.347 29.109 28.738 0.041 0.000 1.266 135 Q HN 0.598 nan 8.270 nan 0.000 0.430 136 T N -0.380 114.226 114.554 0.086 0.000 2.909 136 T HA 0.647 4.997 4.350 -0.000 0.000 0.286 136 T C -0.282 174.465 174.700 0.079 0.000 1.002 136 T CA -0.828 61.344 62.100 0.120 0.000 1.074 136 T CB 0.511 69.501 68.868 0.204 0.000 0.984 136 T HN 0.371 nan 8.240 nan 0.000 0.495 137 L N 1.915 123.177 121.223 0.065 0.000 2.354 137 L HA 0.528 4.868 4.340 -0.000 0.000 0.269 137 L C 1.470 178.369 176.870 0.048 0.000 1.005 137 L CA -0.967 53.897 54.840 0.040 0.000 0.819 137 L CB 1.734 43.801 42.059 0.013 0.000 1.311 137 L HN 0.717 nan 8.230 nan 0.000 0.423 138 E N 1.090 121.313 120.200 0.039 0.000 2.046 138 E HA 0.007 4.357 4.350 -0.000 0.000 0.190 138 E C 0.703 177.317 176.600 0.023 0.000 0.982 138 E CA 1.336 57.759 56.400 0.039 0.000 0.800 138 E CB 0.308 30.026 29.700 0.028 0.000 0.756 138 E HN 0.653 nan 8.360 nan 0.000 0.449 139 R N 0.000 120.507 120.500 0.012 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