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 1bbt_1_4 DATA FIRST_RESID 15 DATA SEQUENCE SGNTGSIINN YYMQQYQNSM DTQLGXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE NDWFSKLASS AFSGLFGALL A 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 15 S HA 0.000 nan 4.470 nan 0.000 0.000 15 S C 0.000 174.610 174.600 0.017 0.000 0.000 15 S CA 0.000 58.211 58.200 0.019 0.000 0.000 15 S CB 0.000 63.212 63.200 0.019 0.000 0.000 16 G N 2.566 111.376 108.800 0.017 0.000 3.142 16 G HA2 0.274 4.234 3.960 -0.000 0.000 0.178 16 G HA3 0.274 4.234 3.960 -0.000 0.000 0.178 16 G C 0.050 174.959 174.900 0.014 0.000 1.941 16 G CA 0.041 45.150 45.100 0.015 0.000 0.902 16 G HN 0.482 nan 8.290 nan 0.000 0.517 17 N N 1.012 119.720 118.700 0.014 0.000 3.105 17 N HA 0.303 5.043 4.740 -0.000 0.000 0.256 17 N C -1.224 174.295 175.510 0.015 0.000 1.174 17 N CA -0.205 52.853 53.050 0.013 0.000 1.030 17 N CB 0.145 38.638 38.487 0.011 0.000 1.305 17 N HN 0.263 nan 8.380 nan 0.000 0.509 18 T N -0.262 114.302 114.554 0.017 0.000 2.933 18 T HA 0.498 4.848 4.350 -0.000 0.000 0.305 18 T C 0.380 175.091 174.700 0.019 0.000 1.092 18 T CA -0.774 61.338 62.100 0.020 0.000 1.008 18 T CB 1.885 70.768 68.868 0.024 0.000 1.102 18 T HN 0.243 nan 8.240 nan 0.000 0.469 19 G N 1.042 109.853 108.800 0.019 0.000 5.021 19 G HA2 0.412 4.372 3.960 -0.000 0.000 0.254 19 G HA3 0.412 4.372 3.960 -0.000 0.000 0.254 19 G C -0.172 174.738 174.900 0.018 0.000 0.932 19 G CA -0.549 44.561 45.100 0.017 0.000 0.743 19 G HN 0.673 nan 8.290 nan 0.000 0.441 20 S N 0.410 116.123 115.700 0.022 0.000 2.554 20 S HA 0.396 4.866 4.470 -0.000 0.000 0.278 20 S C 1.563 176.176 174.600 0.021 0.000 1.242 20 S CA -0.681 57.532 58.200 0.022 0.000 1.051 20 S CB 1.687 64.904 63.200 0.029 0.000 0.986 20 S HN 0.456 nan 8.310 nan 0.000 0.502 21 I N 0.122 120.703 120.570 0.018 0.000 2.703 21 I HA 0.229 4.399 4.170 -0.000 0.000 0.259 21 I C 0.628 176.756 176.117 0.018 0.000 1.151 21 I CA 0.053 61.363 61.300 0.016 0.000 1.470 21 I CB -0.174 37.834 38.000 0.012 0.000 1.112 21 I HN 0.599 nan 8.210 nan 0.000 0.437 22 I N 0.338 120.921 120.570 0.020 0.000 2.612 22 I HA 0.391 4.561 4.170 -0.000 0.000 0.295 22 I C 0.244 176.379 176.117 0.029 0.000 1.011 22 I CA -0.408 60.905 61.300 0.022 0.000 1.326 22 I CB 0.330 38.343 38.000 0.021 0.000 1.427 22 I HN 0.015 nan 8.210 nan 0.000 0.537 23 N N 3.900 122.615 118.700 0.026 0.000 2.407 23 N HA -0.030 4.710 4.740 -0.000 0.000 0.250 23 N C -0.310 175.225 175.510 0.042 0.000 1.236 23 N CA 0.285 53.351 53.050 0.027 0.000 0.879 23 N CB 0.156 38.650 38.487 0.012 0.000 1.088 23 N HN 0.803 nan 8.380 nan 0.000 0.450 24 N N 2.221 120.955 118.700 0.056 0.000 2.454 24 N HA -0.145 4.595 4.740 -0.000 0.000 0.254 24 N C 0.538 176.085 175.510 0.062 0.000 1.228 24 N CA 0.229 53.336 53.050 0.094 0.000 0.900 24 N CB 0.238 38.801 38.487 0.125 0.000 1.089 24 N HN 0.637 nan 8.380 nan 0.000 0.449 25 Y N 3.651 123.888 120.300 -0.104 0.000 2.439 25 Y HA -0.042 4.508 4.550 0.000 0.000 0.292 25 Y C -0.283 175.350 175.900 -0.444 0.000 1.130 25 Y CA 1.027 58.939 58.100 -0.314 0.000 1.254 25 Y CB 0.109 38.300 38.460 -0.450 0.000 1.000 25 Y HN 0.498 nan 8.280 nan 0.000 0.554 26 Y N 0.141 120.469 120.300 0.047 0.000 2.419 26 Y HA 0.361 4.911 4.550 -0.000 0.000 0.328 26 Y C 0.345 176.244 175.900 -0.002 0.000 1.162 26 Y CA -1.422 56.669 58.100 -0.015 0.000 1.174 26 Y CB 0.836 39.347 38.460 0.086 0.000 1.228 26 Y HN -0.208 nan 8.280 nan 0.000 0.473 27 M N 1.298 121.000 119.600 0.171 0.000 2.207 27 M HA 0.010 4.490 4.480 -0.000 0.000 0.311 27 M C 1.541 177.964 176.300 0.205 0.000 1.127 27 M CA 0.232 55.626 55.300 0.156 0.000 1.181 27 M CB 0.433 33.146 32.600 0.189 0.000 1.409 27 M HN 0.735 nan 8.290 nan 0.000 0.461 28 Q N 0.967 120.847 119.800 0.133 0.000 2.224 28 Q HA -0.186 4.154 4.340 -0.000 0.000 0.203 28 Q C 1.679 177.734 176.000 0.092 0.000 0.970 28 Q CA 1.561 57.426 55.803 0.103 0.000 0.865 28 Q CB 0.023 28.800 28.738 0.065 0.000 0.922 28 Q HN 0.764 nan 8.270 nan 0.000 0.445 29 Q N -0.961 118.899 119.800 0.099 0.000 2.364 29 Q HA -0.156 4.184 4.340 -0.000 0.000 0.207 29 Q C 0.646 176.573 176.000 -0.120 0.000 0.970 29 Q CA 0.942 56.749 55.803 0.007 0.000 0.888 29 Q CB 0.183 28.940 28.738 0.031 0.000 0.951 29 Q HN 0.411 nan 8.270 nan 0.000 0.469 30 Y N -0.913 119.406 120.300 0.032 0.000 2.464 30 Y HA 0.024 4.574 4.550 -0.000 0.000 0.288 30 Y C 2.250 178.148 175.900 -0.004 0.000 1.133 30 Y CA 0.722 58.830 58.100 0.014 0.000 1.223 30 Y CB 0.161 38.640 38.460 0.032 0.000 1.187 30 Y HN 0.106 nan 8.280 nan 0.000 0.539 31 Q N 0.924 120.828 119.800 0.173 0.000 2.119 31 Q HA -0.046 4.294 4.340 -0.000 0.000 0.201 31 Q C -0.474 175.554 176.000 0.046 0.000 0.972 31 Q CA 1.315 57.177 55.803 0.098 0.000 0.847 31 Q CB -0.004 28.810 28.738 0.127 0.000 0.903 31 Q HN 0.412 nan 8.270 nan 0.000 0.433 32 N N -1.538 117.180 118.700 0.030 0.000 2.571 32 N HA 0.374 5.114 4.740 -0.000 0.000 0.273 32 N C -1.616 173.885 175.510 -0.016 0.000 1.340 32 N CA -0.243 52.812 53.050 0.009 0.000 0.789 32 N CB 1.916 40.413 38.487 0.018 0.000 1.514 32 N HN 0.091 nan 8.380 nan 0.000 0.499 33 S N 0.233 115.922 115.700 -0.018 0.000 2.603 33 S HA 0.428 4.898 4.470 -0.000 0.000 0.268 33 S C -0.253 174.335 174.600 -0.021 0.000 1.317 33 S CA -0.548 57.634 58.200 -0.030 0.000 1.012 33 S CB 0.372 63.557 63.200 -0.025 0.000 0.926 33 S HN 0.341 nan 8.310 nan 0.000 0.539 34 M N 2.283 121.867 119.600 -0.026 0.000 2.300 34 M HA 0.451 4.931 4.480 -0.000 0.000 0.348 34 M C -0.743 175.550 176.300 -0.012 0.000 1.151 34 M CA -0.608 54.683 55.300 -0.016 0.000 1.046 34 M CB 0.938 33.526 32.600 -0.021 0.000 1.647 34 M HN 0.613 nan 8.290 nan 0.000 0.451 35 D N 2.003 122.400 120.400 -0.005 0.000 2.283 35 D HA 0.563 5.203 4.640 -0.000 0.000 0.248 35 D C 0.244 176.543 176.300 -0.002 0.000 1.072 35 D CA 0.224 54.222 54.000 -0.002 0.000 0.929 35 D CB 1.312 42.113 40.800 0.003 0.000 1.182 35 D HN 0.643 nan 8.370 nan 0.000 0.433 36 T N -1.183 113.369 114.554 -0.002 0.000 2.916 36 T HA 0.623 4.973 4.350 -0.000 0.000 0.292 36 T C -0.540 174.160 174.700 0.000 0.000 1.064 36 T CA -1.001 61.098 62.100 -0.002 0.000 1.011 36 T CB 2.038 70.903 68.868 -0.005 0.000 1.152 36 T HN 0.040 nan 8.240 nan 0.000 0.510 37 Q N 0.504 120.305 119.800 0.001 0.000 2.387 37 Q HA 0.702 5.042 4.340 -0.000 0.000 0.273 37 Q C -1.310 174.691 176.000 0.001 0.000 1.089 37 Q CA -0.891 54.913 55.803 0.002 0.000 0.824 37 Q CB 2.563 31.303 28.738 0.004 0.000 1.367 37 Q HN 0.689 nan 8.270 nan 0.000 0.443 38 L N 0.019 121.243 121.223 0.001 0.000 2.333 38 L HA 0.823 5.163 4.340 -0.000 0.000 0.269 38 L C 0.223 177.093 176.870 0.001 0.000 1.010 38 L CA 0.818 55.658 54.840 -0.000 0.000 0.818 38 L CB 1.713 43.771 42.059 -0.001 0.000 1.306 38 L HN 0.807 nan 8.230 nan 0.000 0.430 66 D N 0.163 120.621 120.400 0.097 0.000 3.987 66 D HA -0.323 4.317 4.640 -0.000 0.000 0.190 66 D C 1.016 177.406 176.300 0.151 0.000 0.743 66 D CA 2.341 56.417 54.000 0.126 0.000 0.901 66 D CB -0.904 39.986 40.800 0.149 0.000 0.412 66 D HN 0.545 nan 8.370 nan 0.000 0.349 67 W N -0.132 121.156 121.300 -0.019 0.000 2.408 67 W HA -0.109 4.551 4.660 -0.000 0.000 0.311 67 W C 2.479 178.833 176.519 -0.276 0.000 1.190 67 W CA 0.869 58.110 57.345 -0.173 0.000 1.321 67 W CB -0.715 28.587 29.460 -0.263 0.000 1.143 67 W HN 0.225 nan 8.180 nan 0.000 0.501 68 F N 0.762 120.748 119.950 0.061 0.000 2.502 68 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 68 F C 2.822 178.560 175.800 -0.103 0.000 1.111 68 F CA 1.482 59.446 58.000 -0.059 0.000 1.445 68 F CB -0.870 38.164 39.000 0.057 0.000 1.081 68 F HN -0.212 nan 8.300 nan 0.000 0.558 69 S N 0.073 115.796 115.700 0.038 0.000 2.357 69 S HA -0.125 4.345 4.470 -0.000 0.000 0.221 69 S C 2.126 176.661 174.600 -0.108 0.000 1.031 69 S CA 1.080 59.277 58.200 -0.005 0.000 0.982 69 S CB -0.047 63.161 63.200 0.013 0.000 0.853 69 S HN 0.286 nan 8.310 nan 0.000 0.458 70 K N 0.543 120.822 120.400 -0.201 0.000 2.057 70 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 70 K C 2.049 178.436 176.600 -0.354 0.000 1.049 70 K CA 1.297 57.424 56.287 -0.266 0.000 0.931 70 K CB -0.417 31.883 32.500 -0.333 0.000 0.714 70 K HN 0.242 nan 8.250 nan 0.000 0.440 71 L N 1.239 122.134 121.223 -0.547 0.000 1.989 71 L HA -0.202 4.138 4.340 -0.000 0.000 0.211 71 L C 2.304 179.047 176.870 -0.211 0.000 1.071 71 L CA 1.988 56.534 54.840 -0.490 0.000 0.749 71 L CB -0.739 40.926 42.059 -0.657 0.000 0.890 71 L HN 0.172 nan 8.230 nan 0.000 0.431 72 A N -1.750 120.999 122.820 -0.118 0.000 1.877 72 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 72 A C 2.362 179.913 177.584 -0.055 0.000 1.186 72 A CA 2.029 54.042 52.037 -0.040 0.000 0.620 72 A CB -0.993 18.011 19.000 0.007 0.000 0.822 72 A HN 0.516 nan 8.150 nan 0.000 0.443 73 S N 0.351 116.007 115.700 -0.073 0.000 2.419 73 S HA -0.128 4.342 4.470 -0.000 0.000 0.233 73 S C 2.062 176.626 174.600 -0.061 0.000 1.016 73 S CA 1.504 59.668 58.200 -0.060 0.000 0.974 73 S CB -0.360 62.802 63.200 -0.063 0.000 0.786 73 S HN 0.883 nan 8.310 nan 0.000 0.492 74 S N 1.316 116.965 115.700 -0.085 0.000 2.603 74 S HA 0.413 4.883 4.470 -0.000 0.000 0.220 74 S C 0.709 175.302 174.600 -0.013 0.000 0.967 74 S CA 0.040 58.203 58.200 -0.062 0.000 0.920 74 S CB -0.334 62.799 63.200 -0.111 0.000 0.773 74 S HN 0.441 nan 8.310 nan 0.000 0.529 75 A N 1.874 124.689 122.820 -0.007 0.000 2.531 75 A HA 0.395 4.715 4.320 -0.000 0.000 0.236 75 A C -0.166 177.469 177.584 0.085 0.000 1.062 75 A CA -0.305 51.754 52.037 0.037 0.000 0.760 75 A CB -0.462 18.547 19.000 0.014 0.000 0.995 75 A HN 0.586 nan 8.150 nan 0.000 0.501 76 F N 2.717 122.651 119.950 -0.027 0.000 2.467 76 F HA 0.386 4.913 4.527 -0.000 0.000 0.362 76 F C 0.730 176.522 175.800 -0.013 0.000 1.090 76 F CA 0.030 58.014 58.000 -0.027 0.000 1.202 76 F CB 0.960 39.944 39.000 -0.026 0.000 1.113 76 F HN 0.280 nan 8.300 nan 0.000 0.541 77 S N 4.365 119.667 115.700 -0.663 0.000 2.661 77 S HA 0.353 4.823 4.470 -0.000 0.000 0.245 77 S C 0.665 174.823 174.600 -0.738 0.000 1.117 77 S CA -0.200 57.668 58.200 -0.553 0.000 1.091 77 S CB 0.049 63.091 63.200 -0.263 0.000 0.887 77 S HN 0.938 nan 8.310 nan 0.000 0.491 78 G N 0.840 108.767 108.800 -1.456 0.000 2.945 78 G HA2 0.741 4.701 3.960 -0.000 0.000 0.156 78 G HA3 0.741 4.701 3.960 -0.000 0.000 0.156 78 G C -0.356 174.347 174.900 -0.329 0.000 1.375 78 G CA -0.231 44.447 45.100 -0.704 0.000 1.039 78 G HN 0.289 nan 8.290 nan 0.000 0.586 79 L N -3.701 117.525 121.223 0.005 0.000 2.606 79 L HA 0.792 5.132 4.340 -0.000 0.000 0.255 79 L C 0.217 177.337 176.870 0.417 0.000 1.501 79 L CA -0.333 54.600 54.840 0.155 0.000 1.593 79 L CB 1.744 43.865 42.059 0.103 0.000 2.049 79 L HN 0.446 nan 8.230 nan 0.000 0.576 80 F N -1.654 118.399 119.950 0.172 0.000 2.466 80 F HA 0.321 4.848 4.527 0.000 0.000 0.421 80 F C 0.708 176.553 175.800 0.075 0.000 0.838 80 F CA 0.403 58.492 58.000 0.148 0.000 0.867 80 F CB -0.811 38.272 39.000 0.138 0.000 1.150 80 F HN 0.403 nan 8.300 nan 0.000 0.583 81 G N 1.444 110.406 108.800 0.269 0.000 2.447 81 G HA2 0.398 4.358 3.960 -0.000 0.000 0.269 81 G HA3 0.398 4.358 3.960 -0.000 0.000 0.269 81 G C -0.314 174.669 174.900 0.138 0.000 1.455 81 G CA 0.184 45.375 45.100 0.152 0.000 1.061 81 G HN 0.624 nan 8.290 nan 0.000 0.545 82 A N -1.272 121.599 122.820 0.086 0.000 2.312 82 A HA 0.625 4.945 4.320 -0.000 0.000 0.326 82 A C -0.562 177.053 177.584 0.052 0.000 1.172 82 A CA -0.438 51.638 52.037 0.064 0.000 0.821 82 A CB 1.395 20.423 19.000 0.047 0.000 1.166 82 A HN 0.795 nan 8.150 nan 0.000 0.493 83 L N 1.776 123.026 121.223 0.045 0.000 2.360 83 L HA 0.822 5.162 4.340 -0.000 0.000 0.271 83 L C -0.944 175.940 176.870 0.024 0.000 1.057 83 L CA -0.596 54.264 54.840 0.034 0.000 0.803 83 L CB 1.493 43.570 42.059 0.031 0.000 1.207 83 L HN 0.627 nan 8.230 nan 0.000 0.445 84 L N 5.139 126.373 121.223 0.019 0.000 2.491 84 L HA 0.801 5.141 4.340 -0.000 0.000 0.267 84 L C -0.320 176.557 176.870 0.011 0.000 0.971 84 L CA 0.771 55.620 54.840 0.014 0.000 0.857 84 L CB 0.913 42.980 42.059 0.014 0.000 1.226 84 L HN 1.220 nan 8.230 nan 0.000 0.408 85 A N 0.000 122.826 122.820 0.010 0.000 0.000 85 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 85 A CA 0.000 52.041 52.037 0.007 0.000 0.000 85 A CB 0.000 19.003 19.000 0.006 0.000 0.000 85 A HN 0.000 nan 8.150 nan 0.000 0.000