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 1bbg_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 4.594 4.640 -0.077 0.000 0.175 1 D C 0.000 176.256 176.300 -0.074 0.000 2.045 1 D CA 0.000 53.965 54.000 -0.059 0.000 0.868 1 D CB 0.000 40.775 40.800 -0.041 0.000 0.688 2 D N -1.398 118.950 120.400 -0.087 0.000 2.768 2 D HA 0.120 4.708 4.640 -0.086 0.000 0.327 2 D C -0.029 176.217 176.300 -0.091 0.000 1.302 2 D CA -0.713 53.239 54.000 -0.080 0.000 0.897 2 D CB 1.933 42.703 40.800 -0.050 0.000 1.420 2 D HN -0.415 7.900 8.370 -0.092 0.000 0.494 3 G N -1.796 106.965 108.800 -0.064 0.000 2.360 3 G HA2 0.116 4.062 3.960 -0.023 0.000 0.276 3 G HA3 0.116 4.038 3.960 -0.063 0.000 0.276 3 G C -1.954 172.936 174.900 -0.017 0.000 1.256 3 G CA -0.300 44.775 45.100 -0.042 0.000 0.890 3 G HN -0.238 8.019 8.290 -0.055 0.000 0.486 4 L N -1.876 119.356 121.223 0.015 0.000 2.183 4 L HA 0.551 4.896 4.340 0.010 0.000 0.253 4 L C -1.198 175.708 176.870 0.060 0.000 1.048 4 L CA -0.795 54.065 54.840 0.033 0.000 0.890 4 L CB 3.820 45.911 42.059 0.054 0.000 1.476 4 L HN -0.033 8.215 8.230 0.031 0.000 0.455 5 c N -1.466 117.175 118.600 0.069 0.000 2.994 5 c HA 0.525 5.260 4.570 0.089 -0.112 0.305 5 c C -1.676 172.503 174.090 0.148 0.000 1.251 5 c CA -1.751 54.619 56.329 0.069 0.000 1.478 5 c CB 1.827 44.322 42.510 -0.024 0.000 1.922 5 c HN -0.127 8.138 8.230 0.058 0.000 0.472 6 Y N 2.517 122.871 120.300 0.091 0.000 2.634 6 Y HA 0.516 5.115 4.550 0.081 0.000 0.340 6 Y C -2.981 173.016 175.900 0.163 0.000 1.058 6 Y CA -2.117 56.042 58.100 0.098 0.000 1.081 6 Y CB 2.295 40.800 38.460 0.074 0.000 1.295 6 Y HN 0.862 9.009 8.280 -0.222 0.000 0.487 7 E N -1.259 119.109 120.200 0.280 0.000 2.238 7 E HA 0.100 4.510 4.350 0.099 0.000 0.267 7 E C -1.287 175.435 176.600 0.202 0.000 0.887 7 E CA -1.727 54.792 56.400 0.198 0.000 0.769 7 E CB 2.692 32.574 29.700 0.303 0.000 1.187 7 E HN -0.064 8.513 8.360 0.361 0.000 0.416 8 G N 3.237 112.066 108.800 0.049 0.000 2.374 8 G HA2 -0.049 3.927 3.960 0.027 0.000 0.067 8 G HA3 -0.049 4.019 3.960 0.180 0.000 0.067 8 G C -1.840 173.072 174.900 0.021 0.000 1.023 8 G CA 0.361 45.508 45.100 0.078 0.000 1.131 8 G HN 0.170 8.391 8.290 -0.115 0.000 0.436 9 T N 1.565 116.179 114.554 0.101 0.000 3.839 9 T HA 0.168 4.519 4.350 0.002 0.000 0.319 9 T C -0.183 174.580 174.700 0.104 0.000 0.904 9 T CA 0.490 62.621 62.100 0.052 0.000 0.986 9 T CB 0.855 69.733 68.868 0.016 0.000 1.188 9 T HN 0.150 8.492 8.240 0.171 0.000 0.550 10 N N 1.148 119.980 118.700 0.220 0.000 2.550 10 N HA -0.015 4.779 4.740 0.091 0.000 0.186 10 N C -0.213 175.397 175.510 0.167 0.000 1.110 10 N CA 1.565 54.717 53.050 0.170 0.000 0.912 10 N CB 0.090 38.661 38.487 0.141 0.000 0.968 10 N HN 0.112 8.716 8.380 0.373 0.000 0.448 11 c N -2.000 116.703 118.600 0.170 0.000 2.849 11 c HA 0.473 5.098 4.570 0.092 0.000 0.271 11 c C -0.330 173.780 174.090 0.033 0.000 1.519 11 c CA -1.763 54.629 56.329 0.104 0.000 1.783 11 c CB -1.149 41.442 42.510 0.134 0.000 2.869 11 c HN -0.346 7.920 8.230 0.172 0.067 0.527 12 G N 0.445 109.259 108.800 0.024 0.000 2.162 12 G HA2 -0.359 3.598 3.960 -0.006 0.000 0.260 12 G HA3 -0.359 3.593 3.960 -0.013 0.000 0.260 12 G C 0.022 174.903 174.900 -0.033 0.000 0.976 12 G CA 1.009 46.104 45.100 -0.008 0.000 0.655 12 G HN -0.349 7.898 8.290 0.045 0.070 0.533 13 K N 0.131 120.507 120.400 -0.040 0.000 3.006 13 K HA 0.076 4.348 4.320 -0.081 0.000 0.262 13 K C -1.115 175.412 176.600 -0.122 0.000 1.289 13 K CA -1.542 54.694 56.287 -0.086 0.000 1.245 13 K CB -1.609 30.832 32.500 -0.099 0.000 1.614 13 K HN -0.400 7.778 8.250 -0.012 0.065 0.322 14 V N 3.366 123.228 119.914 -0.088 0.000 2.425 14 V HA -0.372 3.690 4.120 -0.095 0.000 0.276 14 V C 1.248 177.267 176.094 -0.126 0.000 1.017 14 V CA 1.568 63.813 62.300 -0.093 0.000 1.062 14 V CB -1.878 29.913 31.823 -0.055 0.000 0.997 14 V HN -0.162 7.898 8.190 -0.064 0.091 0.476 15 G N 6.866 115.552 108.800 -0.190 0.000 2.279 15 G HA2 -0.392 3.462 3.960 -0.177 0.000 0.223 15 G HA3 -0.392 3.494 3.960 -0.124 0.000 0.223 15 G C -1.097 173.592 174.900 -0.352 0.000 1.015 15 G CA 0.177 45.158 45.100 -0.198 0.000 0.621 15 G HN 0.424 8.587 8.290 -0.213 0.000 0.506 16 K N 0.407 120.564 120.400 -0.405 0.000 3.169 16 K HA 0.397 4.470 4.320 -0.411 0.000 0.251 16 K C -1.321 174.586 176.600 -1.155 0.000 0.992 16 K CA -0.572 55.420 56.287 -0.493 0.000 1.643 16 K CB 2.515 34.990 32.500 -0.042 0.000 2.979 16 K HN -0.667 7.206 8.250 -0.292 0.201 0.905 17 Y N -6.599 113.666 120.300 -0.059 0.000 2.744 17 Y HA 0.174 4.606 4.550 -0.196 0.000 0.330 17 Y C -1.663 174.098 175.900 -0.232 0.000 1.263 17 Y CA -0.364 57.637 58.100 -0.165 0.000 1.065 17 Y CB 3.939 42.319 38.460 -0.133 0.000 1.306 17 Y HN -0.353 8.025 8.280 0.163 0.000 0.459 18 c N -3.726 114.637 118.600 -0.396 0.000 2.994 18 c HA 0.577 5.243 4.570 -0.056 -0.129 0.304 18 c C -1.891 172.024 174.090 -0.293 0.000 1.273 18 c CA -0.994 55.125 56.329 -0.351 0.000 1.537 18 c CB 4.231 46.481 42.510 -0.433 0.000 2.001 18 c HN 0.049 7.871 8.230 -0.681 0.000 0.471 19 c N 0.190 118.823 118.600 0.056 0.000 2.446 19 c HA 0.697 5.357 4.570 0.150 0.000 0.329 19 c C -1.874 172.359 174.090 0.239 0.000 1.166 19 c CA -1.960 54.455 56.329 0.143 0.000 1.341 19 c CB 1.559 44.119 42.510 0.083 0.000 1.970 19 c HN 0.396 8.603 8.230 0.127 0.099 0.452 20 S N 2.062 117.934 115.700 0.286 0.000 2.584 20 S HA 0.251 4.913 4.470 0.320 0.000 0.282 20 S C -1.959 172.772 174.600 0.219 0.000 1.138 20 S CA -1.375 56.999 58.200 0.290 0.000 0.987 20 S CB 1.203 64.586 63.200 0.305 0.000 1.137 20 S HN 0.056 8.555 8.310 0.315 0.000 0.457 21 P HA 0.190 4.675 4.420 0.108 0.000 0.249 21 P C -1.180 176.191 177.300 0.117 0.000 1.241 21 P CA 0.198 63.379 63.100 0.135 0.000 0.781 21 P CB 0.509 32.279 31.700 0.117 0.000 1.088 22 I N -5.376 115.271 120.570 0.129 0.000 3.866 22 I HA -0.019 4.178 4.170 0.045 0.000 0.369 22 I C -0.620 175.528 176.117 0.051 0.000 1.164 22 I CA -0.439 60.903 61.300 0.070 0.000 1.073 22 I CB 0.849 38.890 38.000 0.069 0.000 2.519 22 I HN -0.584 7.620 8.210 0.176 0.111 0.797 23 G N 0.709 109.558 108.800 0.081 0.000 2.155 23 G HA2 -0.191 3.826 3.960 0.095 0.000 0.257 23 G HA3 -0.191 3.780 3.960 0.019 0.000 0.257 23 G C -0.319 174.610 174.900 0.049 0.000 0.983 23 G CA 0.402 45.539 45.100 0.062 0.000 0.676 23 G HN -0.157 8.092 8.290 0.125 0.116 0.528 24 K N -2.348 118.074 120.400 0.038 0.000 2.211 24 K HA 0.001 4.271 4.320 -0.082 0.000 0.201 24 K C 0.012 176.516 176.600 -0.159 0.000 1.052 24 K CA 1.197 57.426 56.287 -0.096 0.000 0.973 24 K CB 0.249 32.637 32.500 -0.186 0.000 0.766 24 K HN -0.015 8.215 8.250 0.087 0.072 0.466 25 Y N -1.514 118.821 120.300 0.059 0.000 2.347 25 Y HA -0.020 4.562 4.550 0.053 0.000 0.294 25 Y C -0.871 175.074 175.900 0.076 0.000 1.117 25 Y CA 0.249 58.389 58.100 0.066 0.000 1.184 25 Y CB 0.115 38.623 38.460 0.080 0.000 1.047 25 Y HN -0.613 7.832 8.280 0.275 0.000 0.546 26 c N -0.504 118.246 118.600 0.251 0.000 3.069 26 c HA -0.340 4.380 4.570 0.251 0.000 0.249 26 c C -0.954 173.230 174.090 0.157 0.000 1.370 26 c CA 0.018 56.465 56.329 0.197 0.000 2.276 26 c CB -2.714 39.869 42.510 0.122 0.000 1.466 26 c HN -0.207 8.187 8.230 0.273 0.000 0.470 27 V N 3.108 123.135 119.914 0.187 0.000 2.357 27 V HA 0.217 4.348 4.120 0.019 0.000 0.284 27 V C -0.994 175.154 176.094 0.089 0.000 1.018 27 V CA -0.555 61.814 62.300 0.115 0.000 0.841 27 V CB 1.038 33.003 31.823 0.237 0.000 0.991 27 V HN -0.530 7.804 8.190 0.240 0.000 0.437 28 c N 6.698 125.217 118.600 -0.134 0.000 2.595 28 c HA 0.529 5.264 4.570 0.154 -0.072 0.338 28 c C -1.201 172.662 174.090 -0.378 0.000 1.219 28 c CA -1.440 54.850 56.329 -0.064 0.000 1.811 28 c CB 2.856 45.324 42.510 -0.071 0.000 2.313 28 c HN 0.428 8.533 8.230 -0.209 0.000 0.499 29 Y N -1.338 118.978 120.300 0.027 0.000 2.689 29 Y HA 0.204 4.769 4.550 0.025 0.000 0.333 29 Y C -0.758 175.190 175.900 0.080 0.000 1.190 29 Y CA -1.086 57.037 58.100 0.039 0.000 1.063 29 Y CB 3.175 41.653 38.460 0.029 0.000 1.294 29 Y HN -0.162 8.304 8.280 0.309 0.000 0.466 30 D N -1.115 119.429 120.400 0.240 0.000 2.137 30 D HA -0.110 4.633 4.640 0.170 0.000 0.202 30 D C 0.014 176.460 176.300 0.243 0.000 0.970 30 D CA 2.353 56.469 54.000 0.194 0.000 0.837 30 D CB -0.024 40.846 40.800 0.117 0.000 0.981 30 D HN 0.268 8.781 8.370 0.237 0.000 0.475 31 S N 1.996 117.796 115.700 0.167 0.000 2.498 31 S HA -0.017 4.483 4.470 0.049 0.000 0.314 31 S C 0.835 175.425 174.600 -0.017 0.000 1.141 31 S CA 0.311 58.546 58.200 0.058 0.000 1.087 31 S CB -0.095 63.111 63.200 0.010 0.000 1.178 31 S HN -0.159 8.257 8.310 0.177 0.000 0.533 32 K N 5.766 126.053 120.400 -0.188 0.000 2.163 32 K HA -0.525 3.646 4.320 -0.248 0.000 0.210 32 K C 1.059 177.512 176.600 -0.244 0.000 1.048 32 K CA 3.508 59.522 56.287 -0.455 0.000 0.928 32 K CB -0.656 31.176 32.500 -1.113 0.000 0.716 32 K HN -0.124 8.002 8.250 -0.208 0.000 0.459 33 A N -0.268 122.429 122.820 -0.205 0.000 1.908 33 A HA -0.199 4.021 4.320 -0.166 0.000 0.218 33 A C 2.032 179.501 177.584 -0.192 0.000 1.181 33 A CA 2.449 54.386 52.037 -0.167 0.000 0.627 33 A CB -0.959 17.964 19.000 -0.127 0.000 0.818 33 A HN -0.088 7.932 8.150 -0.202 0.010 0.445 34 I N -3.254 117.203 120.570 -0.188 0.000 2.530 34 I HA -0.549 3.408 4.170 -0.353 0.000 0.257 34 I C 1.275 177.004 176.117 -0.648 0.000 1.179 34 I CA 3.061 64.140 61.300 -0.369 0.000 1.440 34 I CB -0.719 37.164 38.000 -0.195 0.000 1.087 34 I HN 0.634 8.636 8.210 -0.117 0.138 0.440 35 c N 1.116 119.528 118.600 -0.313 0.000 2.581 35 c HA -0.300 4.213 4.570 -0.095 0.000 0.287 35 c C 2.604 176.561 174.090 -0.222 0.000 1.241 35 c CA 3.373 59.593 56.329 -0.182 0.000 1.747 35 c CB -1.481 41.004 42.510 -0.043 0.000 2.090 35 c HN 0.140 8.071 8.230 -0.179 0.192 0.460 36 N N -0.233 118.366 118.700 -0.169 0.000 2.036 36 N HA -0.375 4.299 4.740 -0.111 0.000 0.195 36 N C 2.344 177.750 175.510 -0.173 0.000 1.037 36 N CA 2.767 55.733 53.050 -0.141 0.000 0.855 36 N CB -0.807 37.610 38.487 -0.117 0.000 1.033 36 N HN -0.429 7.856 8.380 -0.158 0.000 0.423 37 K N -0.320 119.960 120.400 -0.199 0.000 1.968 37 K HA -0.326 3.908 4.320 -0.143 0.000 0.222 37 K C 2.276 178.732 176.600 -0.239 0.000 1.043 37 K CA 2.943 59.115 56.287 -0.191 0.000 0.991 37 K CB -0.294 32.096 32.500 -0.184 0.000 0.744 37 K HN 0.346 8.374 8.250 -0.200 0.102 0.445 38 N N -0.718 117.760 118.700 -0.370 0.000 2.166 38 N HA -0.191 4.417 4.740 -0.220 0.000 0.186 38 N C 1.791 177.090 175.510 -0.352 0.000 1.019 38 N CA 2.668 55.478 53.050 -0.401 0.000 0.856 38 N CB -0.446 37.612 38.487 -0.715 0.000 0.993 38 N HN 0.192 8.244 8.380 -0.424 0.074 0.426 39 c N -3.444 114.879 118.600 -0.462 0.000 2.403 39 c HA -0.232 4.372 4.570 0.055 0.000 0.282 39 c C 0.377 174.389 174.090 -0.130 0.000 1.297 39 c CA 1.004 57.241 56.329 -0.153 0.000 1.785 39 c CB -1.566 40.872 42.510 -0.120 0.000 1.963 39 c HN 0.067 7.729 8.230 -0.627 0.191 0.507 40 T N 0.000 114.463 114.554 -0.151 0.000 3.816 40 T HA 0.000 4.252 4.350 -0.164 0.000 0.228 40 T CA 0.000 62.020 62.100 -0.133 0.000 1.349 40 T CB 0.000 68.801 68.868 -0.112 0.000 0.612 40 T HN 0.000 7.981 8.240 -0.177 0.152 0.658