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 3bbg_1_A DATA FIRST_RESID 1 DATA SEQUENCE DDGLcYEGTN cGKVGKYccS PIGKYcVcYD SKAIcNKNcT 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 D HA 0.000 4.604 4.640 -0.060 0.000 0.175 1 D C 0.000 176.256 176.300 -0.073 0.000 2.045 1 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 1 D CB 0.000 40.775 40.800 -0.041 0.000 0.688 2 D N 3.741 124.085 120.400 -0.093 0.000 2.713 2 D HA 0.089 4.693 4.640 -0.059 0.000 0.229 2 D C -0.808 175.373 176.300 -0.198 0.000 1.136 2 D CA 0.388 54.330 54.000 -0.098 0.000 1.010 2 D CB -0.875 39.895 40.800 -0.050 0.000 1.084 2 D HN -0.031 8.284 8.370 -0.092 0.000 0.495 3 G N -1.594 107.112 108.800 -0.156 0.000 2.336 3 G HA2 0.009 3.890 3.960 -0.131 0.000 0.286 3 G HA3 0.009 3.789 3.960 -0.299 0.000 0.286 3 G C -2.802 172.050 174.900 -0.080 0.000 1.269 3 G CA -0.305 44.691 45.100 -0.173 0.000 0.873 3 G HN -0.632 7.543 8.290 -0.104 0.052 0.494 4 L N -3.012 118.189 121.223 -0.037 0.000 2.250 4 L HA 0.488 4.831 4.340 0.005 0.000 0.252 4 L C -1.908 174.992 176.870 0.050 0.000 1.054 4 L CA -0.986 53.871 54.840 0.027 0.000 0.856 4 L CB 3.671 45.779 42.059 0.081 0.000 1.443 4 L HN -0.161 8.043 8.230 -0.044 0.000 0.427 5 c N -0.529 118.122 118.600 0.085 0.000 2.752 5 c HA 0.772 5.504 4.570 -0.046 -0.189 0.360 5 c C -1.476 172.679 174.090 0.109 0.000 1.081 5 c CA -1.360 54.986 56.329 0.030 0.000 1.272 5 c CB 0.577 43.076 42.510 -0.019 0.000 1.754 5 c HN -0.043 8.244 8.230 0.096 0.000 0.483 6 Y N 4.243 124.563 120.300 0.034 0.000 2.818 6 Y HA 0.531 5.075 4.550 -0.009 0.000 0.322 6 Y C -2.932 173.029 175.900 0.102 0.000 1.323 6 Y CA -2.079 56.040 58.100 0.031 0.000 1.090 6 Y CB 1.533 40.009 38.460 0.027 0.000 1.328 6 Y HN 0.647 8.622 8.280 -0.508 0.000 0.482 7 E N -1.767 118.621 120.200 0.314 0.000 2.277 7 E HA 0.121 4.636 4.350 0.274 0.000 0.266 7 E C -1.006 175.777 176.600 0.305 0.000 0.901 7 E CA -1.695 54.888 56.400 0.305 0.000 0.782 7 E CB 2.537 32.459 29.700 0.369 0.000 1.228 7 E HN -0.092 8.492 8.360 0.373 0.000 0.424 8 G N 1.271 110.190 108.800 0.199 0.000 2.198 8 G HA2 -0.150 3.892 3.960 0.136 0.000 0.057 8 G HA3 -0.150 3.949 3.960 0.232 0.000 0.057 8 G C -2.090 172.868 174.900 0.096 0.000 0.803 8 G CA 0.627 45.828 45.100 0.168 0.000 1.140 8 G HN 0.294 8.672 8.290 0.147 0.000 0.405 9 T N -1.182 113.438 114.554 0.110 0.000 3.941 9 T HA 0.241 4.603 4.350 0.021 0.000 0.320 9 T C -0.339 174.402 174.700 0.068 0.000 0.912 9 T CA 0.394 62.527 62.100 0.056 0.000 0.989 9 T CB 0.807 69.704 68.868 0.048 0.000 1.177 9 T HN -0.239 8.107 8.240 0.177 0.000 0.507 10 N N 1.774 120.542 118.700 0.114 0.000 2.459 10 N HA -0.034 4.775 4.740 0.114 0.000 0.181 10 N C -0.381 175.165 175.510 0.059 0.000 1.046 10 N CA 1.646 54.771 53.050 0.126 0.000 0.904 10 N CB 0.211 38.867 38.487 0.281 0.000 0.964 10 N HN 0.237 8.709 8.380 0.154 0.000 0.444 11 c N -2.291 116.316 118.600 0.010 0.000 3.101 11 c HA 0.254 4.824 4.570 0.000 0.000 0.253 11 c C -0.326 173.743 174.090 -0.035 0.000 1.754 11 c CA -1.226 55.094 56.329 -0.015 0.000 1.756 11 c CB -0.974 41.514 42.510 -0.036 0.000 3.227 11 c HN -0.084 8.098 8.230 -0.004 0.046 0.483 12 G N 1.638 110.423 108.800 -0.024 0.000 2.176 12 G HA2 -0.305 3.641 3.960 -0.024 0.000 0.252 12 G HA3 -0.305 3.632 3.960 -0.039 0.000 0.252 12 G C 0.091 174.956 174.900 -0.059 0.000 1.024 12 G CA 0.843 45.922 45.100 -0.035 0.000 0.755 12 G HN -0.367 7.920 8.290 -0.006 0.000 0.507 13 K N -0.687 119.673 120.400 -0.067 0.000 3.226 13 K HA -0.014 4.236 4.320 -0.116 0.000 0.268 13 K C -1.175 175.357 176.600 -0.113 0.000 1.217 13 K CA -1.115 55.110 56.287 -0.104 0.000 1.242 13 K CB -1.716 30.718 32.500 -0.110 0.000 1.389 13 K HN 0.007 8.199 8.250 -0.051 0.027 0.406 14 V N 2.661 122.524 119.914 -0.084 0.000 2.425 14 V HA -0.341 3.739 4.120 -0.066 0.000 0.276 14 V C 1.248 177.273 176.094 -0.116 0.000 1.017 14 V CA 2.031 64.284 62.300 -0.078 0.000 1.062 14 V CB -1.045 30.748 31.823 -0.049 0.000 0.997 14 V HN -0.427 7.621 8.190 -0.070 0.100 0.476 15 G N 6.391 115.098 108.800 -0.155 0.000 2.259 15 G HA2 -0.309 3.562 3.960 -0.148 0.000 0.217 15 G HA3 -0.309 3.566 3.960 -0.141 0.000 0.217 15 G C -1.248 173.437 174.900 -0.358 0.000 1.001 15 G CA -0.046 44.943 45.100 -0.186 0.000 0.627 15 G HN 0.493 8.695 8.290 -0.146 0.000 0.501 16 K N -0.357 119.762 120.400 -0.469 0.000 1.728 16 K HA 0.362 4.029 4.320 -1.089 0.000 0.279 16 K C -2.159 173.794 176.600 -1.077 0.000 0.920 16 K CA -0.771 55.035 56.287 -0.802 0.000 0.809 16 K CB 2.867 35.167 32.500 -0.332 0.000 2.860 16 K HN -0.574 7.297 8.250 -0.335 0.178 1.027 17 Y N -5.841 114.447 120.300 -0.019 0.000 2.677 17 Y HA 0.244 4.742 4.550 -0.086 0.000 0.334 17 Y C -1.595 174.244 175.900 -0.101 0.000 1.154 17 Y CA -0.811 57.249 58.100 -0.067 0.000 1.070 17 Y CB 3.599 42.032 38.460 -0.046 0.000 1.294 17 Y HN -0.468 7.727 8.280 -0.143 0.000 0.475 18 c N -4.247 114.314 118.600 -0.066 0.000 3.285 18 c HA 0.616 5.297 4.570 -0.029 -0.128 0.320 18 c C -1.844 172.112 174.090 -0.223 0.000 1.411 18 c CA -1.122 55.119 56.329 -0.147 0.000 1.429 18 c CB 4.642 47.005 42.510 -0.243 0.000 1.812 18 c HN 0.045 8.182 8.230 -0.155 0.000 0.454 19 c N -0.548 117.992 118.600 -0.100 0.000 2.432 19 c HA 0.670 5.314 4.570 -0.086 -0.125 0.334 19 c C -1.795 172.313 174.090 0.028 0.000 1.155 19 c CA -1.824 54.475 56.329 -0.051 0.000 1.335 19 c CB 2.034 44.545 42.510 0.002 0.000 1.964 19 c HN 0.221 8.429 8.230 -0.037 0.000 0.444 20 S N 3.315 119.077 115.700 0.102 0.000 2.481 20 S HA 0.293 4.895 4.470 0.221 0.000 0.262 20 S C -2.101 172.632 174.600 0.222 0.000 1.061 20 S CA -0.996 57.320 58.200 0.192 0.000 1.039 20 S CB 0.810 64.125 63.200 0.191 0.000 1.170 20 S HN 0.252 8.649 8.310 0.145 0.000 0.437 21 P HA 0.195 4.687 4.420 0.121 0.000 0.222 21 P C -0.354 177.031 177.300 0.141 0.000 1.153 21 P CA 0.689 63.873 63.100 0.140 0.000 0.798 21 P CB 1.077 32.846 31.700 0.114 0.000 0.796 22 I N -6.954 113.720 120.570 0.173 0.000 4.199 22 I HA 0.246 4.475 4.170 0.098 0.000 0.280 22 I C -0.451 175.738 176.117 0.119 0.000 1.122 22 I CA 1.427 62.800 61.300 0.122 0.000 1.318 22 I CB 1.718 39.779 38.000 0.102 0.000 1.737 22 I HN -0.257 8.067 8.210 0.232 0.025 0.428 23 G N 0.844 109.726 108.800 0.137 0.000 3.751 23 G HA2 -0.174 3.859 3.960 0.120 0.000 0.216 23 G HA3 -0.174 3.826 3.960 0.066 0.000 0.216 23 G C -0.076 174.855 174.900 0.051 0.000 0.911 23 G CA 0.468 45.627 45.100 0.098 0.000 0.869 23 G HN -0.167 8.233 8.290 0.183 0.000 0.462 24 K N -0.706 119.685 120.400 -0.016 0.000 2.293 24 K HA -0.191 4.041 4.320 -0.147 0.000 0.204 24 K C -0.229 176.176 176.600 -0.324 0.000 1.045 24 K CA 1.933 58.095 56.287 -0.208 0.000 0.933 24 K CB -0.236 32.068 32.500 -0.328 0.000 0.736 24 K HN 0.149 8.413 8.250 0.024 0.000 0.463 25 Y N -2.618 117.701 120.300 0.031 0.000 2.269 25 Y HA -0.063 4.507 4.550 0.034 0.000 0.279 25 Y C 0.030 175.944 175.900 0.023 0.000 1.118 25 Y CA 1.061 59.182 58.100 0.035 0.000 1.145 25 Y CB 0.575 39.063 38.460 0.047 0.000 1.081 25 Y HN -0.730 7.620 8.280 0.199 0.049 0.501 26 c N 0.606 119.338 118.600 0.220 0.000 3.514 26 c HA -0.303 4.317 4.570 0.083 0.000 0.286 26 c C -1.146 172.974 174.090 0.051 0.000 1.302 26 c CA 0.367 56.754 56.329 0.097 0.000 2.239 26 c CB -2.281 40.263 42.510 0.057 0.000 1.429 26 c HN 0.085 8.491 8.230 0.292 0.000 0.565 27 V N 2.474 122.433 119.914 0.076 0.000 2.378 27 V HA 0.244 4.309 4.120 -0.091 0.000 0.288 27 V C -1.027 175.038 176.094 -0.049 0.000 1.016 27 V CA -1.342 60.966 62.300 0.012 0.000 0.840 27 V CB 0.135 32.081 31.823 0.205 0.000 0.994 27 V HN -0.411 7.851 8.190 0.120 0.000 0.431 28 c N 6.897 125.315 118.600 -0.303 0.000 2.562 28 c HA 0.590 5.264 4.570 0.023 -0.090 0.332 28 c C -0.717 173.060 174.090 -0.522 0.000 1.201 28 c CA -1.466 54.735 56.329 -0.212 0.000 1.803 28 c CB 3.049 45.457 42.510 -0.170 0.000 2.328 28 c HN 0.432 8.431 8.230 -0.385 0.000 0.500 29 Y N -1.226 119.068 120.300 -0.009 0.000 2.705 29 Y HA 0.226 4.767 4.550 -0.014 0.000 0.332 29 Y C -0.832 175.065 175.900 -0.004 0.000 1.221 29 Y CA -1.097 57.001 58.100 -0.003 0.000 1.059 29 Y CB 3.071 41.541 38.460 0.017 0.000 1.298 29 Y HN 0.067 8.476 8.280 0.216 0.000 0.459 30 D N -0.971 119.544 120.400 0.192 0.000 2.162 30 D HA -0.105 4.535 4.640 -0.001 0.000 0.203 30 D C 0.202 176.605 176.300 0.173 0.000 0.967 30 D CA 2.273 56.330 54.000 0.094 0.000 0.840 30 D CB -0.002 40.833 40.800 0.059 0.000 0.972 30 D HN 0.317 8.825 8.370 0.231 0.000 0.482 31 S N 1.873 117.671 115.700 0.163 0.000 2.405 31 S HA 0.037 4.584 4.470 0.127 0.000 0.291 31 S C 0.204 174.893 174.600 0.147 0.000 1.137 31 S CA -0.015 58.259 58.200 0.122 0.000 1.061 31 S CB 0.097 63.319 63.200 0.036 0.000 1.001 31 S HN -0.308 8.100 8.310 0.164 0.000 0.507 32 K N 7.389 127.905 120.400 0.194 0.000 2.173 32 K HA -0.472 3.981 4.320 0.221 0.000 0.207 32 K C 1.235 177.831 176.600 -0.007 0.000 1.046 32 K CA 3.094 59.426 56.287 0.076 0.000 0.929 32 K CB -0.532 31.817 32.500 -0.252 0.000 0.720 32 K HN 0.328 8.716 8.250 0.229 0.000 0.453 33 A N -1.222 121.583 122.820 -0.024 0.000 1.877 33 A HA -0.171 4.112 4.320 -0.061 0.000 0.216 33 A C 2.026 179.550 177.584 -0.100 0.000 1.186 33 A CA 2.576 54.579 52.037 -0.057 0.000 0.620 33 A CB -0.930 18.040 19.000 -0.050 0.000 0.822 33 A HN 0.146 8.264 8.150 -0.004 0.029 0.443 34 I N -1.324 119.163 120.570 -0.139 0.000 2.335 34 I HA -0.553 3.421 4.170 -0.328 0.000 0.251 34 I C 1.132 177.002 176.117 -0.413 0.000 1.129 34 I CA 3.220 64.307 61.300 -0.355 0.000 1.402 34 I CB -0.310 37.419 38.000 -0.450 0.000 1.069 34 I HN -0.246 7.816 8.210 -0.081 0.099 0.424 35 c N 0.482 119.008 118.600 -0.123 0.000 2.455 35 c HA -0.366 4.354 4.570 0.251 0.000 0.281 35 c C 2.438 176.512 174.090 -0.027 0.000 1.237 35 c CA 2.737 59.105 56.329 0.065 0.000 1.726 35 c CB -1.447 41.146 42.510 0.137 0.000 2.068 35 c HN -0.240 7.847 8.230 -0.039 0.120 0.466 36 N N 0.810 119.480 118.700 -0.050 0.000 2.043 36 N HA -0.386 4.317 4.740 -0.060 0.000 0.193 36 N C 1.847 177.304 175.510 -0.088 0.000 1.037 36 N CA 3.330 56.341 53.050 -0.065 0.000 0.851 36 N CB -0.091 38.360 38.487 -0.059 0.000 1.027 36 N HN -0.543 7.811 8.380 -0.044 0.000 0.422 37 K N -0.880 119.454 120.400 -0.109 0.000 1.975 37 K HA -0.214 4.054 4.320 -0.087 0.000 0.217 37 K C 2.314 178.838 176.600 -0.127 0.000 1.037 37 K CA 2.483 58.702 56.287 -0.114 0.000 0.971 37 K CB -0.152 32.273 32.500 -0.125 0.000 0.749 37 K HN 0.067 8.249 8.250 -0.113 0.000 0.444 38 N N -0.785 117.788 118.700 -0.212 0.000 2.364 38 N HA -0.173 4.501 4.740 -0.109 0.000 0.183 38 N C 1.637 177.119 175.510 -0.046 0.000 1.022 38 N CA 2.418 55.354 53.050 -0.190 0.000 0.883 38 N CB -0.494 37.721 38.487 -0.453 0.000 0.965 38 N HN -0.385 7.821 8.380 -0.290 0.000 0.438 39 c N -2.617 115.972 118.600 -0.020 0.000 2.385 39 c HA -0.292 4.500 4.570 0.369 0.000 0.275 39 c C 0.131 174.305 174.090 0.140 0.000 1.207 39 c CA 2.317 58.742 56.329 0.159 0.000 1.760 39 c CB -1.051 41.501 42.510 0.070 0.000 2.051 39 c HN -0.356 7.756 8.230 -0.123 0.044 0.467 40 T N 0.000 114.561 114.554 0.012 0.000 3.816 40 T HA 0.000 4.412 4.350 0.103 0.000 0.228 40 T CA 0.000 62.142 62.100 0.070 0.000 1.349 40 T CB 0.000 68.816 68.868 -0.086 0.000 0.612 40 T HN 0.000 8.210 8.240 -0.050 0.000 0.658