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 1bds_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAPcFcSGKP GRGDLWILRG TcPGGYGYTS NcYKWPNIcc YPH 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 A HA 0.000 4.224 4.320 -0.161 0.000 0.244 1 A C 0.000 177.513 177.584 -0.119 0.000 1.274 1 A CA 0.000 51.962 52.037 -0.125 0.000 0.836 1 A CB 0.000 18.920 19.000 -0.134 0.000 0.831 2 A N -1.584 121.152 122.820 -0.140 0.000 2.429 2 A HA 0.089 4.322 4.320 -0.144 0.000 0.242 2 A C -0.706 176.759 177.584 -0.199 0.000 1.088 2 A CA -1.373 50.571 52.037 -0.156 0.000 0.784 2 A CB -0.408 18.499 19.000 -0.154 0.000 1.038 2 A HN 0.276 8.434 8.150 -0.152 -0.099 0.501 3 P HA 0.002 4.230 4.420 -0.320 0.000 0.258 3 P C -1.443 175.454 177.300 -0.671 0.000 1.403 3 P CA -0.405 62.471 63.100 -0.373 0.000 0.826 3 P CB -1.410 30.103 31.700 -0.312 0.000 1.414 4 c N -0.228 118.085 118.600 -0.479 0.000 2.499 4 c HA 0.142 4.264 4.570 -0.746 0.000 0.386 4 c C -1.020 172.828 174.090 -0.403 0.000 1.293 4 c CA -0.363 55.660 56.329 -0.510 0.000 1.884 4 c CB 0.083 42.483 42.510 -0.183 0.000 2.509 4 c HN -0.735 7.194 8.230 -0.306 0.117 0.566 5 F N 5.291 125.272 119.950 0.051 0.000 2.403 5 F HA 0.008 4.621 4.527 0.142 0.000 0.320 5 F C -0.359 175.493 175.800 0.086 0.000 1.176 5 F CA -0.460 57.595 58.000 0.093 0.000 1.206 5 F CB 0.931 39.966 39.000 0.059 0.000 1.235 5 F HN -0.415 7.468 8.300 -0.695 0.000 0.565 6 c N -2.429 116.314 118.600 0.239 0.000 2.803 6 c HA 0.458 5.049 4.570 0.035 0.000 0.389 6 c C -0.444 173.635 174.090 -0.020 0.000 1.433 6 c CA -1.868 54.456 56.329 -0.008 0.000 1.714 6 c CB 2.501 44.757 42.510 -0.423 0.000 2.106 6 c HN -0.231 8.187 8.230 0.314 0.000 0.480 7 S N 0.868 116.525 115.700 -0.072 0.000 2.411 7 S HA 0.065 4.534 4.470 -0.002 0.000 0.294 7 S C 1.043 175.612 174.600 -0.051 0.000 1.115 7 S CA 0.513 58.693 58.200 -0.032 0.000 1.071 7 S CB -0.411 62.778 63.200 -0.018 0.000 0.967 7 S HN 0.379 8.617 8.310 -0.120 0.000 0.488 8 G N 5.125 113.910 108.800 -0.025 0.000 2.279 8 G HA2 -0.360 3.595 3.960 -0.008 0.000 0.223 8 G HA3 -0.360 3.581 3.960 -0.033 0.000 0.223 8 G C -0.831 174.070 174.900 0.002 0.000 1.015 8 G CA -0.140 44.948 45.100 -0.019 0.000 0.621 8 G HN 0.495 8.779 8.290 -0.010 0.000 0.506 9 K N 3.070 123.467 120.400 -0.004 0.000 2.316 9 K HA 0.467 4.856 4.320 0.116 0.000 0.267 9 K C -2.485 174.258 176.600 0.239 0.000 1.025 9 K CA -3.244 53.103 56.287 0.100 0.000 0.896 9 K CB 1.073 33.561 32.500 -0.019 0.000 1.124 9 K HN -0.573 7.452 8.250 -0.046 0.198 0.451 10 P HA -0.100 4.437 4.420 0.194 0.000 0.306 10 P C 0.699 178.268 177.300 0.449 0.000 1.301 10 P CA -0.121 63.138 63.100 0.264 0.000 0.744 10 P CB 0.737 32.534 31.700 0.160 0.000 1.400 11 G N -1.596 107.453 108.800 0.414 0.000 2.950 11 G HA2 -0.321 3.770 3.960 0.220 0.000 0.299 11 G HA3 -0.321 3.793 3.960 0.257 0.000 0.299 11 G C -1.726 173.202 174.900 0.048 0.000 1.310 11 G CA 0.264 45.516 45.100 0.253 0.000 0.994 11 G HN 0.215 8.716 8.290 0.351 0.000 0.575 12 R N -0.257 120.000 120.500 -0.406 0.000 2.728 12 R HA 0.290 4.465 4.340 -0.487 -0.128 0.274 12 R C -1.938 174.160 176.300 -0.337 0.000 1.030 12 R CA -1.043 54.761 56.100 -0.494 0.000 0.876 12 R CB 2.608 32.585 30.300 -0.537 0.000 1.259 12 R HN -0.394 7.430 8.270 -0.743 0.000 0.468 13 G N -3.176 105.534 108.800 -0.149 0.000 2.727 13 G HA2 0.328 4.136 3.960 -0.253 0.000 0.289 13 G HA3 0.328 4.415 3.960 0.212 0.000 0.289 13 G C -2.619 172.255 174.900 -0.043 0.000 1.418 13 G CA -1.001 44.064 45.100 -0.057 0.000 0.818 13 G HN 0.360 8.513 8.290 -0.206 0.013 0.486 14 D N 0.169 120.604 120.400 0.057 0.000 2.343 14 D HA 0.035 4.741 4.640 -0.018 -0.078 0.255 14 D C -0.587 175.748 176.300 0.059 0.000 1.187 14 D CA 0.934 54.980 54.000 0.077 0.000 0.875 14 D CB 1.171 42.174 40.800 0.337 0.000 1.136 14 D HN -0.298 8.128 8.370 0.093 0.000 0.469 15 L N 4.790 125.965 121.223 -0.080 0.000 2.385 15 L HA -0.012 4.456 4.340 0.015 -0.119 0.281 15 L C -1.038 175.719 176.870 -0.188 0.000 1.106 15 L CA 0.269 55.066 54.840 -0.072 0.000 0.856 15 L CB 0.322 42.323 42.059 -0.098 0.000 1.186 15 L HN 0.154 8.437 8.230 -0.124 -0.127 0.453 16 W N 6.268 127.501 121.300 -0.113 0.000 2.359 16 W HA 0.166 4.774 4.660 -0.086 0.000 0.344 16 W C -0.204 176.260 176.519 -0.092 0.000 1.170 16 W CA -0.785 56.496 57.345 -0.106 0.000 1.296 16 W CB 1.758 31.129 29.460 -0.148 0.000 1.197 16 W HN 0.409 8.674 8.180 0.284 0.086 0.618 17 I N -2.090 118.580 120.570 0.167 0.000 4.248 17 I HA 0.056 4.362 4.170 0.005 -0.133 0.223 17 I C 0.126 176.275 176.117 0.053 0.000 1.538 17 I CA -1.585 59.743 61.300 0.047 0.000 0.932 17 I CB 0.933 38.929 38.000 -0.007 0.000 1.749 17 I HN 0.188 8.545 8.210 0.245 0.000 0.762 18 L N -1.150 120.046 121.223 -0.045 0.000 2.449 18 L HA -0.084 4.111 4.340 -0.217 0.014 0.266 18 L C -0.838 176.047 176.870 0.024 0.000 1.321 18 L CA 0.802 55.554 54.840 -0.146 0.000 1.194 18 L CB -2.794 39.076 42.059 -0.315 0.000 1.384 18 L HN 0.207 8.397 8.230 -0.067 0.000 0.438 19 R N 2.509 123.089 120.500 0.132 0.000 2.534 19 R HA 0.240 4.684 4.340 0.173 0.000 0.301 19 R C -0.071 176.424 176.300 0.324 0.000 0.961 19 R CA -1.266 54.948 56.100 0.190 0.000 0.871 19 R CB 2.872 33.245 30.300 0.121 0.000 1.170 19 R HN 0.319 8.605 8.270 0.130 0.062 0.446 20 G N 2.453 111.447 108.800 0.323 0.000 2.511 20 G HA2 0.004 4.196 3.960 0.387 0.000 0.217 20 G HA3 0.004 4.075 3.960 0.185 0.000 0.217 20 G C -0.893 174.156 174.900 0.249 0.000 1.133 20 G CA 0.692 45.966 45.100 0.290 0.000 0.792 20 G HN 0.324 8.770 8.290 0.260 0.000 0.539 21 T N -3.981 110.691 114.554 0.197 0.000 2.883 21 T HA 0.164 4.720 4.350 0.342 0.000 0.301 21 T C -1.424 173.268 174.700 -0.014 0.000 1.158 21 T CA -1.547 60.648 62.100 0.160 0.000 1.007 21 T CB 2.329 71.228 68.868 0.051 0.000 1.186 21 T HN -0.775 7.526 8.240 0.149 0.029 0.499 22 c N 1.854 120.391 118.600 -0.105 0.000 2.459 22 c HA 0.364 4.514 4.570 -0.700 0.000 0.374 22 c C -1.632 172.303 174.090 -0.258 0.000 1.241 22 c CA -2.018 54.057 56.329 -0.422 0.000 2.352 22 c CB 0.062 42.280 42.510 -0.487 0.000 2.490 22 c HN 0.275 8.524 8.230 0.031 0.000 0.583 23 P HA -0.008 4.364 4.420 -0.079 0.000 0.266 23 P C 0.129 177.438 177.300 0.015 0.000 1.195 23 P CA -0.347 62.671 63.100 -0.138 0.000 0.768 23 P CB 0.811 32.420 31.700 -0.152 0.000 0.838 24 G N 1.572 110.402 108.800 0.050 0.000 2.777 24 G HA2 -0.076 3.928 3.960 0.072 0.000 0.211 24 G HA3 -0.076 3.915 3.960 0.051 0.000 0.211 24 G C 0.478 175.430 174.900 0.086 0.000 1.149 24 G CA 0.383 45.523 45.100 0.067 0.000 0.785 24 G HN 0.275 8.591 8.290 0.042 0.000 0.536 25 G N -1.851 107.025 108.800 0.126 0.000 2.939 25 G HA2 0.115 4.107 3.960 0.055 0.000 0.210 25 G HA3 0.115 4.137 3.960 0.104 0.000 0.210 25 G C -0.529 174.424 174.900 0.087 0.000 1.160 25 G CA -0.042 45.118 45.100 0.100 0.000 0.770 25 G HN 0.085 8.405 8.290 0.155 0.062 0.543 26 Y N 0.348 120.604 120.300 -0.075 0.000 2.201 26 Y HA -0.118 4.367 4.550 -0.109 0.000 0.292 26 Y C 0.950 176.716 175.900 -0.224 0.000 1.119 26 Y CA 1.554 59.553 58.100 -0.168 0.000 1.127 26 Y CB 1.115 39.397 38.460 -0.297 0.000 1.019 26 Y HN -0.560 7.814 8.280 0.269 0.067 0.514 27 G N -4.060 104.706 108.800 -0.057 0.000 2.870 27 G HA2 -0.231 3.724 3.960 -0.008 0.000 0.216 27 G HA3 -0.231 3.673 3.960 -0.093 0.000 0.216 27 G C -0.704 174.204 174.900 0.012 0.000 0.973 27 G CA -0.456 44.611 45.100 -0.055 0.000 0.807 27 G HN -0.027 8.269 8.290 0.011 0.000 0.573 28 Y N -0.559 119.799 120.300 0.098 0.000 2.279 28 Y HA -0.183 4.488 4.550 0.079 -0.073 0.350 28 Y C 0.226 176.159 175.900 0.055 0.000 1.288 28 Y CA 0.222 58.362 58.100 0.067 0.000 1.547 28 Y CB 0.200 38.670 38.460 0.016 0.000 1.381 28 Y HN -0.200 8.019 8.280 -0.101 0.000 0.630 29 T N -4.477 110.237 114.554 0.266 0.000 3.466 29 T HA 0.004 4.438 4.350 0.140 0.000 0.281 29 T C -0.851 173.932 174.700 0.139 0.000 0.857 29 T CA 0.398 62.594 62.100 0.159 0.000 0.961 29 T CB 1.866 70.806 68.868 0.120 0.000 1.211 29 T HN -0.082 8.345 8.240 0.311 0.000 0.559 30 S N 5.141 120.940 115.700 0.163 0.000 2.457 30 S HA 0.128 4.666 4.470 0.112 0.000 0.289 30 S C -1.433 173.241 174.600 0.123 0.000 1.163 30 S CA -0.199 58.088 58.200 0.145 0.000 1.078 30 S CB 1.003 64.310 63.200 0.177 0.000 0.987 30 S HN -0.305 8.129 8.310 0.206 0.000 0.482 31 N N 1.412 120.163 118.700 0.084 0.000 2.591 31 N HA 0.171 4.974 4.740 -0.037 -0.085 0.263 31 N C -1.030 174.480 175.510 -0.000 0.000 1.308 31 N CA -0.775 52.248 53.050 -0.044 0.000 0.837 31 N CB 3.360 41.703 38.487 -0.239 0.000 1.548 31 N HN -0.050 8.408 8.380 0.130 0.000 0.493 32 c N -3.051 115.456 118.600 -0.155 0.000 2.634 32 c HA 0.446 5.145 4.570 0.216 0.000 0.313 32 c C -2.534 171.466 174.090 -0.151 0.000 1.198 32 c CA -2.245 54.073 56.329 -0.018 0.000 1.605 32 c CB 1.219 43.705 42.510 -0.042 0.000 2.196 32 c HN 0.218 8.325 8.230 -0.206 0.000 0.486 33 Y N -0.367 119.941 120.300 0.013 0.000 2.361 33 Y HA 0.034 4.621 4.550 0.063 0.000 0.337 33 Y C -0.452 175.499 175.900 0.084 0.000 0.965 33 Y CA -0.175 57.955 58.100 0.050 0.000 1.091 33 Y CB 3.042 41.519 38.460 0.029 0.000 1.182 33 Y HN 0.182 8.609 8.280 0.245 0.000 0.450 34 K N 5.051 125.590 120.400 0.232 0.000 3.098 34 K HA 0.263 4.697 4.320 0.190 0.000 0.170 34 K C -0.919 175.831 176.600 0.250 0.000 1.106 34 K CA -0.792 55.611 56.287 0.194 0.000 0.864 34 K CB 1.104 33.670 32.500 0.110 0.000 1.047 34 K HN 0.134 8.515 8.250 0.217 0.000 0.609 35 W N 3.841 125.187 121.300 0.076 0.000 2.226 35 W HA -0.103 4.783 4.660 0.071 -0.183 0.352 35 W C -0.727 175.817 176.519 0.042 0.000 1.277 35 W CA -0.223 57.159 57.345 0.062 0.000 1.305 35 W CB -0.363 29.130 29.460 0.055 0.000 1.193 35 W HN 0.195 8.643 8.180 0.446 0.000 0.596 36 P HA 0.186 3.638 4.420 -1.614 0.000 0.254 36 P C -2.254 174.811 177.300 -0.392 0.000 1.631 36 P CA 0.165 62.850 63.100 -0.691 0.000 0.861 36 P CB -0.689 30.619 31.700 -0.655 0.000 1.663 37 N N -4.061 114.575 118.700 -0.107 0.000 3.479 37 N HA 0.510 5.340 4.740 -0.045 -0.117 0.336 37 N C -2.228 173.341 175.510 0.097 0.000 1.623 37 N CA -0.851 52.190 53.050 -0.014 0.000 0.759 37 N CB 3.975 42.454 38.487 -0.013 0.000 2.016 37 N HN -0.385 7.834 8.380 0.018 0.172 0.637 38 I N -2.773 117.835 120.570 0.064 0.000 2.908 38 I HA 0.326 4.563 4.170 -0.022 -0.080 0.300 38 I C -2.984 173.129 176.117 -0.008 0.000 1.385 38 I CA -0.739 60.544 61.300 -0.028 0.000 1.004 38 I CB 3.622 41.506 38.000 -0.193 0.000 1.309 38 I HN 0.662 8.811 8.210 0.069 0.103 0.449 39 c N 4.637 123.199 118.600 -0.064 0.000 2.529 39 c HA 0.908 5.783 4.570 0.110 -0.239 0.329 39 c C -1.389 172.643 174.090 -0.096 0.000 1.194 39 c CA -1.680 54.652 56.329 0.004 0.000 1.779 39 c CB 2.196 44.729 42.510 0.038 0.000 2.322 39 c HN -0.081 8.094 8.230 -0.092 0.000 0.500 40 c N 0.820 119.387 118.600 -0.056 0.000 2.563 40 c HA 0.329 4.634 4.570 -0.441 0.000 0.314 40 c C -2.112 171.873 174.090 -0.174 0.000 1.199 40 c CA -0.551 55.522 56.329 -0.428 0.000 1.564 40 c CB 2.683 44.505 42.510 -1.147 0.000 2.173 40 c HN 0.762 8.939 8.230 0.097 0.111 0.485 41 Y N 4.031 124.143 120.300 -0.313 0.000 2.621 41 Y HA 0.385 5.022 4.550 0.146 0.000 0.334 41 Y C -2.100 173.933 175.900 0.222 0.000 1.074 41 Y CA -1.942 56.177 58.100 0.031 0.000 1.149 41 Y CB 2.952 41.438 38.460 0.043 0.000 1.302 41 Y HN 0.538 8.678 8.280 -0.104 0.078 0.501 42 P HA 0.083 4.649 4.420 0.243 0.000 0.276 42 P C -2.306 174.903 177.300 -0.152 0.000 1.252 42 P CA -0.548 62.621 63.100 0.116 0.000 0.802 42 P CB 1.420 33.184 31.700 0.107 0.000 1.035 43 H N 0.000 118.703 119.070 -0.612 0.000 2.539 43 H HA 0.000 4.410 4.556 -0.244 0.000 0.296 43 H CA 0.000 55.782 56.048 -0.443 0.000 1.023 43 H CB 0.000 29.292 29.762 -0.783 0.000 1.292 43 H HN 0.000 7.806 8.280 -0.791 0.000 0.496