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 1cbh_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 4.372 4.350 0.036 0.000 0.228 1 T C 0.000 174.729 174.700 0.049 0.000 1.109 1 T CA 0.000 62.121 62.100 0.036 0.000 1.349 1 T CB 0.000 68.882 68.868 0.023 0.000 0.612 2 Q N 0.469 120.295 119.800 0.044 0.000 2.252 2 Q HA 0.349 4.731 4.340 0.070 0.000 0.256 2 Q C -0.986 175.040 176.000 0.043 0.000 1.020 2 Q CA -1.439 54.395 55.803 0.052 0.000 0.913 2 Q CB 2.857 31.618 28.738 0.039 0.000 1.286 2 Q HN 0.337 8.625 8.270 0.031 0.000 0.480 3 S N -0.941 114.795 115.700 0.060 0.000 2.766 3 S HA 0.203 4.706 4.470 0.056 0.000 0.307 3 S C -1.459 173.202 174.600 0.100 0.000 1.121 3 S CA -1.320 56.925 58.200 0.076 0.000 0.980 3 S CB 2.005 65.262 63.200 0.096 0.000 1.159 3 S HN -0.013 8.338 8.310 0.070 0.000 0.546 4 H N 1.423 120.480 119.070 -0.021 0.000 2.897 4 H HA -0.394 4.020 4.556 -0.236 0.000 0.347 4 H C -0.143 175.156 175.328 -0.048 0.000 1.068 4 H CA 2.170 58.122 56.048 -0.159 0.000 1.426 4 H CB 0.404 30.063 29.762 -0.172 0.000 1.410 4 H HN 0.092 8.479 8.280 0.179 0.000 0.597 5 Y N -1.195 119.148 120.300 0.072 0.000 4.409 5 Y HA -0.410 4.123 4.550 -0.028 0.000 0.228 5 Y C -1.181 174.734 175.900 0.025 0.000 1.108 5 Y CA 1.356 59.424 58.100 -0.054 0.000 1.955 5 Y CB -2.960 35.390 38.460 -0.183 0.000 1.615 5 Y HN 0.519 8.703 8.280 -0.159 0.000 0.665 6 G N -3.579 105.287 108.800 0.109 0.000 2.425 6 G HA2 0.098 4.131 3.960 0.121 0.000 0.302 6 G HA3 0.098 4.166 3.960 0.067 -0.068 0.302 6 G C -2.142 172.748 174.900 -0.016 0.000 1.159 6 G CA -1.249 43.898 45.100 0.079 0.000 0.865 6 G HN -0.677 7.609 8.290 0.067 0.044 0.515 7 Q N 1.258 121.037 119.800 -0.035 0.000 2.323 7 Q HA 0.083 4.389 4.340 -0.375 -0.191 0.257 7 Q C 0.193 175.882 176.000 -0.518 0.000 1.022 7 Q CA -0.138 55.492 55.803 -0.288 0.000 0.919 7 Q CB -0.018 28.590 28.738 -0.217 0.000 1.220 7 Q HN 0.096 8.396 8.270 0.050 0.000 0.427 8 c N 0.592 118.921 118.600 -0.451 0.000 2.674 8 c HA 0.583 5.178 4.570 -0.180 -0.133 0.276 8 c C 0.304 174.176 174.090 -0.363 0.000 1.300 8 c CA -2.192 53.953 56.329 -0.308 0.000 1.732 8 c CB 0.648 43.064 42.510 -0.156 0.000 2.076 8 c HN 0.388 8.371 8.230 -0.412 0.000 0.548 9 G N -0.760 107.750 108.800 -0.482 0.000 2.815 9 G HA2 0.135 4.066 3.960 -0.047 0.000 0.305 9 G HA3 0.135 4.012 3.960 -0.137 0.000 0.305 9 G C -2.557 172.209 174.900 -0.224 0.000 1.277 9 G CA -0.902 44.054 45.100 -0.239 0.000 0.795 9 G HN -0.704 7.261 8.290 -0.542 0.000 0.528 10 G N -3.079 105.689 108.800 -0.054 0.000 3.069 10 G HA2 -0.212 3.727 3.960 -0.034 0.000 0.686 10 G HA3 -0.212 3.822 3.960 0.036 -0.052 0.686 10 G C -0.556 174.398 174.900 0.089 0.000 1.161 10 G CA -1.042 44.062 45.100 0.007 0.000 0.804 10 G HN -0.237 8.037 8.290 -0.027 0.000 0.608 11 I N 3.509 124.078 120.570 -0.002 0.000 3.058 11 I HA -0.501 3.682 4.170 0.021 0.000 0.299 11 I C 1.143 177.354 176.117 0.156 0.000 1.238 11 I CA 1.854 63.163 61.300 0.015 0.000 1.423 11 I CB 0.129 38.024 38.000 -0.175 0.000 1.330 11 I HN 0.185 8.329 8.210 -0.109 0.000 0.589 12 G N 3.038 111.922 108.800 0.140 0.000 2.212 12 G HA2 -0.288 3.737 3.960 0.110 0.000 0.266 12 G HA3 -0.288 3.781 3.960 0.182 0.000 0.266 12 G C -1.313 173.691 174.900 0.173 0.000 0.978 12 G CA 0.227 45.418 45.100 0.152 0.000 0.632 12 G HN 0.238 8.585 8.290 0.094 0.000 0.537 13 Y N 2.661 122.998 120.300 0.062 0.000 2.336 13 Y HA -0.066 4.522 4.550 0.064 0.000 0.335 13 Y C -1.284 174.636 175.900 0.033 0.000 1.046 13 Y CA 0.367 58.500 58.100 0.055 0.000 1.198 13 Y CB 0.609 39.102 38.460 0.055 0.000 1.182 13 Y HN -0.341 7.991 8.280 0.266 0.108 0.502 14 S N 7.341 122.699 115.700 -0.570 0.000 2.592 14 S HA 0.082 4.393 4.470 -0.265 0.000 0.243 14 S C -1.290 172.957 174.600 -0.588 0.000 1.160 14 S CA -0.413 57.539 58.200 -0.415 0.000 1.145 14 S CB 0.884 63.962 63.200 -0.203 0.000 0.909 14 S HN 0.371 8.305 8.310 -0.627 0.000 0.487 15 G N 2.348 110.444 108.800 -1.174 0.000 2.788 15 G HA2 0.462 4.219 3.960 -0.339 0.000 0.293 15 G HA3 0.462 4.004 3.960 -0.697 0.000 0.293 15 G C -3.080 171.779 174.900 -0.068 0.000 1.305 15 G CA -2.232 42.491 45.100 -0.628 0.000 1.005 15 G HN -0.435 6.548 8.290 -2.072 0.064 0.496 16 P HA 0.134 4.602 4.420 0.080 0.000 0.270 16 P C -0.552 176.885 177.300 0.229 0.000 1.223 16 P CA -0.616 62.561 63.100 0.128 0.000 0.785 16 P CB 0.699 32.450 31.700 0.085 0.000 0.923 17 T N -4.262 110.372 114.554 0.133 0.000 3.182 17 T HA 0.037 4.503 4.350 0.091 -0.061 0.277 17 T C -0.702 174.016 174.700 0.029 0.000 1.013 17 T CA -0.686 61.467 62.100 0.087 0.000 0.900 17 T CB 0.348 69.258 68.868 0.070 0.000 1.098 17 T HN 0.081 8.375 8.240 0.089 0.000 0.543 18 V N 3.653 123.587 119.914 0.033 0.000 2.368 18 V HA 0.107 4.226 4.120 -0.002 0.000 0.266 18 V C -0.814 175.281 176.094 0.003 0.000 1.045 18 V CA -1.451 60.855 62.300 0.010 0.000 0.899 18 V CB -0.082 31.748 31.823 0.012 0.000 1.006 18 V HN -0.464 7.698 8.190 0.053 0.060 0.470 19 c N 7.291 125.881 118.600 -0.017 0.000 2.604 19 c HA 0.030 4.590 4.570 -0.016 0.000 0.396 19 c C 0.191 174.267 174.090 -0.024 0.000 1.282 19 c CA 0.240 56.553 56.329 -0.026 0.000 2.292 19 c CB -0.330 42.150 42.510 -0.050 0.000 2.633 19 c HN 0.580 8.795 8.230 -0.025 0.000 0.620 20 A N 3.596 126.404 122.820 -0.021 0.000 2.536 20 A HA -0.149 4.165 4.320 -0.011 0.000 0.234 20 A C -0.109 177.449 177.584 -0.044 0.000 1.076 20 A CA 0.377 52.401 52.037 -0.022 0.000 0.769 20 A CB 0.447 19.439 19.000 -0.013 0.000 1.020 20 A HN -0.037 8.105 8.150 -0.013 0.000 0.508 21 S N 0.413 116.091 115.700 -0.037 0.000 2.563 21 S HA -0.235 4.209 4.470 -0.044 0.000 0.284 21 S C 1.268 175.826 174.600 -0.071 0.000 1.331 21 S CA 2.355 60.528 58.200 -0.046 0.000 1.047 21 S CB 0.130 63.310 63.200 -0.033 0.000 0.859 21 S HN 0.038 8.333 8.310 -0.026 0.000 0.514 22 G N 2.598 111.352 108.800 -0.076 0.000 2.253 22 G HA2 -0.259 3.651 3.960 -0.083 0.000 0.251 22 G HA3 -0.259 3.634 3.960 -0.112 0.000 0.251 22 G C -0.607 174.208 174.900 -0.142 0.000 0.998 22 G CA 0.646 45.685 45.100 -0.102 0.000 0.621 22 G HN 0.451 8.704 8.290 -0.062 0.000 0.524 23 T N 0.242 114.712 114.554 -0.141 0.000 2.927 23 T HA 0.325 4.629 4.350 -0.188 -0.066 0.286 23 T C -1.447 173.191 174.700 -0.103 0.000 1.040 23 T CA -1.582 60.422 62.100 -0.161 0.000 1.010 23 T CB 2.356 71.107 68.868 -0.195 0.000 1.177 23 T HN -0.590 7.476 8.240 -0.113 0.106 0.546 24 T N -3.709 110.788 114.554 -0.096 0.000 2.864 24 T HA 0.300 4.611 4.350 -0.064 0.000 0.299 24 T C -2.119 172.536 174.700 -0.075 0.000 1.166 24 T CA -1.681 60.376 62.100 -0.072 0.000 1.007 24 T CB 1.976 70.806 68.868 -0.062 0.000 1.219 24 T HN 0.679 8.743 8.240 -0.110 0.110 0.506 25 c N 1.783 120.340 118.600 -0.071 0.000 2.435 25 c HA 0.104 4.610 4.570 -0.106 0.000 0.375 25 c C -0.230 173.807 174.090 -0.089 0.000 1.281 25 c CA -0.617 55.658 56.329 -0.090 0.000 1.963 25 c CB -0.251 42.207 42.510 -0.086 0.000 2.490 25 c HN 0.223 8.417 8.230 -0.061 0.000 0.557 26 Q N 7.654 127.387 119.800 -0.111 0.000 2.303 26 Q HA 0.259 4.555 4.340 -0.073 0.000 0.267 26 Q C -1.562 174.363 176.000 -0.126 0.000 1.011 26 Q CA -1.756 53.991 55.803 -0.093 0.000 0.740 26 Q CB 3.092 31.790 28.738 -0.066 0.000 1.250 26 Q HN 0.889 8.969 8.270 -0.140 0.106 0.458 27 V N 5.537 125.390 119.914 -0.101 0.000 2.493 27 V HA -0.305 3.721 4.120 -0.156 0.000 0.292 27 V C 0.024 176.074 176.094 -0.074 0.000 1.016 27 V CA 1.108 63.344 62.300 -0.106 0.000 1.097 27 V CB -0.971 30.812 31.823 -0.067 0.000 0.947 27 V HN 0.601 8.744 8.190 -0.078 0.000 0.479 28 L N 9.872 131.042 121.223 -0.089 0.000 2.116 28 L HA 0.011 4.367 4.340 0.027 0.000 0.200 28 L C -0.052 176.865 176.870 0.078 0.000 1.084 28 L CA 0.475 55.333 54.840 0.029 0.000 0.766 28 L CB 0.890 43.048 42.059 0.166 0.000 0.930 28 L HN 0.549 8.571 8.230 -0.176 0.102 0.453 29 N N -4.134 114.636 118.700 0.116 0.000 2.831 29 N HA 0.373 5.166 4.740 0.089 0.000 0.276 29 N C -2.383 173.180 175.510 0.088 0.000 1.416 29 N CA -2.150 50.977 53.050 0.129 0.000 0.799 29 N CB 0.485 39.095 38.487 0.205 0.000 1.554 29 N HN -0.081 8.379 8.380 0.134 0.000 0.541 30 P HA 0.053 4.367 4.420 -0.176 0.000 0.279 30 P C -1.685 175.278 177.300 -0.561 0.000 1.451 30 P CA 0.961 63.933 63.100 -0.213 0.000 0.783 30 P CB -0.460 31.088 31.700 -0.253 0.000 1.490 31 Y N -5.153 115.196 120.300 0.081 0.000 2.957 31 Y HA 0.088 4.763 4.550 0.094 -0.068 0.274 31 Y C -1.643 174.372 175.900 0.192 0.000 1.065 31 Y CA -0.162 58.003 58.100 0.108 0.000 1.273 31 Y CB 1.791 40.303 38.460 0.086 0.000 1.358 31 Y HN -0.973 7.257 8.280 0.196 0.167 0.585 32 Y N -0.575 119.776 120.300 0.086 0.000 2.393 32 Y HA 0.088 4.637 4.550 -0.002 0.000 0.320 32 Y C -2.854 173.032 175.900 -0.024 0.000 1.241 32 Y CA 0.111 58.226 58.100 0.025 0.000 1.122 32 Y CB 3.135 41.624 38.460 0.049 0.000 1.322 32 Y HN -0.249 8.038 8.280 0.171 0.095 0.441 33 S N 7.714 122.963 115.700 -0.750 0.000 2.707 33 S HA 0.415 4.778 4.470 -0.508 -0.198 0.303 33 S C -2.373 171.735 174.600 -0.820 0.000 1.132 33 S CA -0.636 57.182 58.200 -0.637 0.000 1.046 33 S CB 2.739 65.736 63.200 -0.339 0.000 1.004 33 S HN 0.260 8.149 8.310 -0.703 0.000 0.483 34 Q N 5.406 124.779 119.800 -0.713 0.000 2.221 34 Q HA 0.459 4.674 4.340 -0.444 -0.141 0.242 34 Q C -1.485 174.396 176.000 -0.199 0.000 0.940 34 Q CA -1.161 54.393 55.803 -0.415 0.000 0.896 34 Q CB 3.580 32.223 28.738 -0.160 0.000 1.226 34 Q HN 0.048 7.983 8.270 -0.558 0.000 0.463 35 c N 3.519 122.050 118.600 -0.115 0.000 2.239 35 c HA 0.788 5.486 4.570 -0.099 -0.188 0.325 35 c C -0.797 173.257 174.090 -0.060 0.000 1.231 35 c CA 0.146 56.425 56.329 -0.084 0.000 1.652 35 c CB -1.432 41.041 42.510 -0.060 0.000 2.284 35 c HN 0.216 8.399 8.230 -0.079 0.000 0.499 36 L N 0.000 121.180 121.223 -0.071 0.000 2.949 36 L HA 0.000 4.311 4.340 -0.048 0.000 0.249 36 L CA 0.000 54.799 54.840 -0.068 0.000 0.813 36 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 36 L HN 0.000 8.184 8.230 -0.076 0.000 0.502