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 2cbh_1_A DATA FIRST_RESID 1 DATA SEQUENCE TQSHYGQcGG IGYSGPTVcA SGTTcQVLNP YYSQcL 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 1 T HA 0.000 4.367 4.350 0.029 0.000 0.228 1 T C 0.000 174.728 174.700 0.047 0.000 1.109 1 T CA 0.000 62.120 62.100 0.033 0.000 1.349 1 T CB 0.000 68.882 68.868 0.023 0.000 0.612 2 Q N -0.502 119.321 119.800 0.038 0.000 2.379 2 Q HA 0.374 4.751 4.340 0.061 0.000 0.278 2 Q C -1.908 174.116 176.000 0.040 0.000 1.068 2 Q CA -1.476 54.355 55.803 0.046 0.000 0.816 2 Q CB 4.208 32.967 28.738 0.035 0.000 1.387 2 Q HN 0.298 8.584 8.270 0.026 0.000 0.413 3 S N 2.308 118.043 115.700 0.059 0.000 2.707 3 S HA 0.177 4.684 4.470 0.062 0.000 0.276 3 S C -0.505 174.164 174.600 0.114 0.000 1.179 3 S CA -0.490 57.757 58.200 0.079 0.000 0.992 3 S CB 1.949 65.205 63.200 0.093 0.000 1.030 3 S HN 0.111 8.460 8.310 0.065 0.000 0.554 4 H N 1.698 120.772 119.070 0.006 0.000 3.044 4 H HA -0.378 4.093 4.556 -0.143 0.000 0.356 4 H C 0.277 175.629 175.328 0.039 0.000 1.134 4 H CA 1.536 57.547 56.048 -0.061 0.000 1.387 4 H CB 0.337 30.073 29.762 -0.043 0.000 1.325 4 H HN 0.044 8.438 8.280 0.189 0.000 0.609 5 Y N -5.405 114.790 120.300 -0.176 0.000 4.144 5 Y HA -0.454 4.026 4.550 -0.178 -0.037 0.216 5 Y C -1.192 174.668 175.900 -0.066 0.000 1.115 5 Y CA 1.611 59.589 58.100 -0.202 0.000 1.729 5 Y CB -2.945 35.348 38.460 -0.278 0.000 1.553 5 Y HN 0.023 7.978 8.280 -0.541 0.000 0.633 6 G N -3.664 105.163 108.800 0.046 0.000 2.348 6 G HA2 0.092 4.085 3.960 0.056 0.000 0.312 6 G HA3 0.092 4.171 3.960 0.028 -0.103 0.312 6 G C -1.999 172.835 174.900 -0.110 0.000 1.126 6 G CA -1.140 43.969 45.100 0.016 0.000 0.865 6 G HN -0.707 7.546 8.290 0.021 0.049 0.474 7 Q N 5.806 125.511 119.800 -0.158 0.000 2.301 7 Q HA -0.090 4.114 4.340 -0.560 -0.200 0.262 7 Q C 0.364 175.991 176.000 -0.621 0.000 1.168 7 Q CA 0.596 56.126 55.803 -0.456 0.000 0.908 7 Q CB -0.761 27.724 28.738 -0.421 0.000 1.348 7 Q HN 0.481 8.725 8.270 -0.043 0.000 0.441 8 c N 2.795 121.115 118.600 -0.466 0.000 2.563 8 c HA 0.461 4.908 4.570 -0.206 0.000 0.268 8 c C 0.005 173.881 174.090 -0.356 0.000 1.365 8 c CA -1.608 54.533 56.329 -0.313 0.000 1.754 8 c CB -0.329 42.083 42.510 -0.163 0.000 1.932 8 c HN 0.212 8.194 8.230 -0.414 0.000 0.536 9 G N -1.325 107.178 108.800 -0.495 0.000 2.663 9 G HA2 0.153 4.039 3.960 -0.122 0.000 0.299 9 G HA3 0.153 4.015 3.960 -0.163 0.000 0.299 9 G C -2.670 172.064 174.900 -0.276 0.000 1.372 9 G CA -0.689 44.245 45.100 -0.277 0.000 0.781 9 G HN -0.701 7.206 8.290 -0.579 0.036 0.491 10 G N -2.819 105.937 108.800 -0.073 0.000 2.634 10 G HA2 -0.159 3.778 3.960 -0.039 0.000 0.568 10 G HA3 -0.159 3.847 3.960 0.021 -0.033 0.568 10 G C -0.841 174.106 174.900 0.078 0.000 1.495 10 G CA -1.029 44.069 45.100 -0.003 0.000 0.903 10 G HN -0.270 8.006 8.290 -0.023 0.000 0.646 11 I N 3.267 123.817 120.570 -0.032 0.000 2.993 11 I HA -0.491 3.674 4.170 -0.009 0.000 0.301 11 I C 1.528 177.736 176.117 0.151 0.000 1.229 11 I CA 2.173 63.459 61.300 -0.022 0.000 1.435 11 I CB 0.123 37.952 38.000 -0.286 0.000 1.328 11 I HN 0.099 8.220 8.210 -0.148 0.000 0.584 12 G N 4.510 113.391 108.800 0.135 0.000 2.245 12 G HA2 -0.317 3.708 3.960 0.108 0.000 0.264 12 G HA3 -0.317 3.757 3.960 0.189 0.000 0.264 12 G C -1.183 173.811 174.900 0.156 0.000 0.985 12 G CA 0.147 45.338 45.100 0.150 0.000 0.625 12 G HN 0.377 8.719 8.290 0.086 0.000 0.536 13 Y N 2.187 122.520 120.300 0.055 0.000 2.359 13 Y HA -0.108 4.475 4.550 0.054 0.000 0.330 13 Y C -1.169 174.745 175.900 0.024 0.000 1.143 13 Y CA 0.928 59.053 58.100 0.043 0.000 1.318 13 Y CB 0.934 39.413 38.460 0.031 0.000 1.234 13 Y HN -0.087 8.123 8.280 0.261 0.227 0.522 14 S N 6.799 122.093 115.700 -0.677 0.000 2.300 14 S HA 0.091 4.411 4.470 -0.251 0.000 0.172 14 S C -1.496 172.750 174.600 -0.591 0.000 1.484 14 S CA -0.514 57.424 58.200 -0.437 0.000 1.265 14 S CB 0.558 63.624 63.200 -0.223 0.000 1.313 14 S HN 0.131 7.840 8.310 -1.001 0.000 0.387 15 G N 1.687 110.007 108.800 -0.800 0.000 2.766 15 G HA2 0.371 4.188 3.960 -0.237 0.000 0.288 15 G HA3 0.371 4.062 3.960 -0.447 0.000 0.288 15 G C -3.069 171.869 174.900 0.064 0.000 1.408 15 G CA -1.578 43.304 45.100 -0.364 0.000 0.852 15 G HN -0.458 7.312 8.290 -0.866 0.000 0.487 16 P HA 0.137 4.602 4.420 0.074 0.000 0.271 16 P C -0.512 176.894 177.300 0.177 0.000 1.238 16 P CA -0.495 62.673 63.100 0.113 0.000 0.794 16 P CB 0.688 32.434 31.700 0.076 0.000 0.959 17 T N -6.472 108.140 114.554 0.096 0.000 3.130 17 T HA 0.009 4.490 4.350 0.050 -0.101 0.288 17 T C -0.960 173.748 174.700 0.012 0.000 0.936 17 T CA -0.192 61.941 62.100 0.055 0.000 0.897 17 T CB 0.743 69.639 68.868 0.047 0.000 1.178 17 T HN -0.095 8.184 8.240 0.065 0.000 0.543 18 V N 3.924 123.849 119.914 0.019 0.000 2.405 18 V HA -0.054 4.062 4.120 -0.007 0.000 0.264 18 V C -0.614 175.479 176.094 -0.002 0.000 1.048 18 V CA -0.517 61.785 62.300 0.003 0.000 0.966 18 V CB -0.844 30.983 31.823 0.006 0.000 1.015 18 V HN -0.389 7.821 8.190 0.033 0.000 0.477 19 c N 7.455 126.045 118.600 -0.017 0.000 2.652 19 c HA -0.107 4.566 4.570 -0.013 -0.110 0.412 19 c C -0.010 174.070 174.090 -0.017 0.000 1.294 19 c CA 0.381 56.697 56.329 -0.021 0.000 2.127 19 c CB -0.642 41.845 42.510 -0.039 0.000 2.691 19 c HN 0.442 8.658 8.230 -0.024 0.000 0.615 20 A N 4.672 127.485 122.820 -0.011 0.000 2.531 20 A HA -0.086 4.230 4.320 -0.007 0.000 0.236 20 A C -0.316 177.247 177.584 -0.034 0.000 1.062 20 A CA 0.222 52.251 52.037 -0.013 0.000 0.760 20 A CB 0.549 19.549 19.000 -0.001 0.000 0.995 20 A HN 0.577 8.727 8.150 -0.001 0.000 0.501 21 S N 2.649 118.331 115.700 -0.030 0.000 2.553 21 S HA -0.329 4.117 4.470 -0.039 0.000 0.293 21 S C 1.284 175.848 174.600 -0.061 0.000 1.296 21 S CA 2.657 60.834 58.200 -0.039 0.000 1.046 21 S CB 0.045 63.227 63.200 -0.029 0.000 0.810 21 S HN 0.205 8.503 8.310 -0.020 0.000 0.505 22 G N 3.971 112.730 108.800 -0.069 0.000 2.284 22 G HA2 -0.234 3.679 3.960 -0.079 0.000 0.230 22 G HA3 -0.234 3.663 3.960 -0.106 0.000 0.230 22 G C -0.585 174.237 174.900 -0.131 0.000 1.021 22 G CA -0.060 44.983 45.100 -0.095 0.000 0.619 22 G HN 0.524 8.780 8.290 -0.057 0.000 0.510 23 T N 0.150 114.627 114.554 -0.128 0.000 2.942 23 T HA 0.363 4.615 4.350 -0.162 0.000 0.289 23 T C -1.648 173.000 174.700 -0.086 0.000 1.044 23 T CA -2.138 59.878 62.100 -0.140 0.000 1.023 23 T CB 2.841 71.612 68.868 -0.163 0.000 1.123 23 T HN -0.468 7.611 8.240 -0.102 0.100 0.512 24 T N -2.732 111.775 114.554 -0.079 0.000 2.907 24 T HA 0.132 4.449 4.350 -0.056 0.000 0.290 24 T C -1.859 172.802 174.700 -0.066 0.000 1.066 24 T CA -2.115 59.948 62.100 -0.062 0.000 1.012 24 T CB 2.353 71.189 68.868 -0.054 0.000 1.184 24 T HN -0.129 8.059 8.240 -0.087 0.000 0.522 25 c N 1.555 120.116 118.600 -0.065 0.000 2.285 25 c HA 0.145 4.655 4.570 -0.099 0.000 0.335 25 c C -0.247 173.794 174.090 -0.081 0.000 1.267 25 c CA -0.663 55.616 56.329 -0.084 0.000 1.762 25 c CB -0.730 41.730 42.510 -0.084 0.000 2.365 25 c HN 0.239 8.436 8.230 -0.056 0.000 0.527 26 Q N 8.598 128.341 119.800 -0.095 0.000 2.368 26 Q HA 0.257 4.563 4.340 -0.057 0.000 0.263 26 Q C -1.588 174.355 176.000 -0.095 0.000 1.009 26 Q CA -1.689 54.070 55.803 -0.074 0.000 0.818 26 Q CB 1.915 30.622 28.738 -0.052 0.000 1.239 26 Q HN 0.485 8.685 8.270 -0.115 0.000 0.464 27 V N 5.485 125.355 119.914 -0.073 0.000 2.403 27 V HA -0.248 3.802 4.120 -0.116 0.000 0.265 27 V C -0.082 176.000 176.094 -0.020 0.000 1.034 27 V CA 0.816 63.075 62.300 -0.070 0.000 1.036 27 V CB -0.765 31.027 31.823 -0.051 0.000 1.032 27 V HN 0.496 8.651 8.190 -0.058 0.000 0.478 28 L N 9.251 130.475 121.223 0.002 0.000 2.005 28 L HA -0.196 4.191 4.340 0.078 0.000 0.207 28 L C -0.141 176.796 176.870 0.111 0.000 1.072 28 L CA 2.078 56.981 54.840 0.104 0.000 0.744 28 L CB 1.003 43.238 42.059 0.295 0.000 0.895 28 L HN 0.294 8.482 8.230 -0.069 0.000 0.433 29 N N -5.943 112.840 118.700 0.139 0.000 2.934 29 N HA 0.302 5.098 4.740 0.093 0.000 0.253 29 N C -2.701 172.869 175.510 0.100 0.000 1.466 29 N CA -1.495 51.635 53.050 0.133 0.000 0.858 29 N CB 0.624 39.221 38.487 0.183 0.000 1.459 29 N HN -0.309 8.167 8.380 0.160 0.000 0.532 30 P HA 0.055 4.376 4.420 -0.164 0.000 0.269 30 P C -1.722 175.264 177.300 -0.525 0.000 1.376 30 P CA 1.027 64.017 63.100 -0.183 0.000 0.775 30 P CB -0.579 30.998 31.700 -0.204 0.000 1.345 31 Y N -5.418 114.934 120.300 0.087 0.000 2.954 31 Y HA 0.083 4.775 4.550 0.098 -0.082 0.267 31 Y C -1.368 174.654 175.900 0.203 0.000 1.093 31 Y CA 0.012 58.180 58.100 0.113 0.000 1.257 31 Y CB 2.060 40.573 38.460 0.089 0.000 1.317 31 Y HN -0.824 7.413 8.280 0.202 0.164 0.587 32 Y N 0.401 120.747 120.300 0.077 0.000 2.393 32 Y HA 0.116 4.664 4.550 -0.003 0.000 0.320 32 Y C -2.828 173.053 175.900 -0.031 0.000 1.241 32 Y CA 0.481 58.593 58.100 0.021 0.000 1.122 32 Y CB 3.274 41.762 38.460 0.048 0.000 1.322 32 Y HN -0.114 8.184 8.280 0.170 0.084 0.441 33 S N 7.593 122.873 115.700 -0.700 0.000 2.776 33 S HA 0.437 4.894 4.470 -0.383 -0.217 0.284 33 S C -2.562 171.622 174.600 -0.695 0.000 1.160 33 S CA -0.664 57.213 58.200 -0.538 0.000 1.051 33 S CB 2.779 65.793 63.200 -0.310 0.000 1.037 33 S HN 0.400 8.210 8.310 -0.832 0.000 0.485 34 Q N 5.487 124.934 119.800 -0.589 0.000 2.222 34 Q HA 0.315 4.534 4.340 -0.434 -0.139 0.252 34 Q C -1.084 174.797 176.000 -0.198 0.000 0.926 34 Q CA -1.167 54.407 55.803 -0.382 0.000 0.899 34 Q CB 3.330 31.964 28.738 -0.173 0.000 1.250 34 Q HN -0.054 7.951 8.270 -0.442 0.000 0.441 35 c N 6.089 124.601 118.600 -0.147 0.000 2.464 35 c HA 0.501 5.312 4.570 -0.097 -0.299 0.370 35 c C -0.684 173.368 174.090 -0.063 0.000 1.267 35 c CA 0.823 57.099 56.329 -0.089 0.000 1.781 35 c CB -2.108 40.372 42.510 -0.049 0.000 2.431 35 c HN 0.324 8.360 8.230 -0.143 0.108 0.556 36 L N 0.000 121.184 121.223 -0.064 0.000 2.949 36 L HA 0.000 4.346 4.340 0.010 0.000 0.249 36 L CA 0.000 54.809 54.840 -0.052 0.000 0.813 36 L CB 0.000 42.018 42.059 -0.068 0.000 0.961 36 L HN 0.000 8.544 8.230 -0.071 -0.357 0.502