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 1bnb_1_A DATA FIRST_RESID 1 DATA SEQUENCE APLScGRNGG VcIPIRcPVP MRQIGTcFGR PVKccRSW 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 4.279 4.320 -0.068 0.000 0.244 1 A C 0.000 177.478 177.584 -0.176 0.000 1.274 1 A CA 0.000 51.981 52.037 -0.093 0.000 0.836 1 A CB 0.000 18.943 19.000 -0.095 0.000 0.831 2 P HA 0.285 4.380 4.420 -0.541 0.000 0.276 2 P C -0.072 176.803 177.300 -0.707 0.000 1.244 2 P CA -0.329 62.497 63.100 -0.458 0.000 0.801 2 P CB 0.971 32.546 31.700 -0.208 0.000 1.006 3 L N -3.265 117.057 121.223 -1.501 0.000 3.604 3 L HA -0.556 3.174 4.340 -1.016 0.000 0.053 3 L C -0.106 176.449 176.870 -0.524 0.000 4.343 3 L CA 2.218 56.514 54.840 -0.908 0.000 0.628 3 L CB -0.468 41.370 42.059 -0.369 0.000 3.503 3 L HN 0.414 6.812 8.230 -3.052 0.000 0.843 4 S N -2.120 113.388 115.700 -0.321 0.000 3.513 4 S HA -0.348 4.035 4.470 -0.146 0.000 0.636 4 S C -0.285 174.244 174.600 -0.119 0.000 2.452 4 S CA 2.036 60.126 58.200 -0.184 0.000 2.644 4 S CB -0.692 62.406 63.200 -0.171 0.000 0.331 4 S HN 0.174 8.280 8.310 -0.299 0.025 1.787 5 c N -1.471 117.081 118.600 -0.080 0.000 4.663 5 c HA -0.291 4.353 4.570 -0.056 -0.108 0.272 5 c C 1.611 175.672 174.090 -0.048 0.000 1.566 5 c CA 1.357 57.651 56.329 -0.058 0.000 1.735 5 c CB -1.759 40.724 42.510 -0.045 0.000 1.857 5 c HN 0.479 8.662 8.230 -0.077 0.000 0.674 6 G N -0.260 108.509 108.800 -0.051 0.000 2.425 6 G HA2 -0.250 3.695 3.960 -0.025 0.000 0.213 6 G HA3 -0.250 3.687 3.960 -0.038 0.000 0.213 6 G C 0.470 175.356 174.900 -0.023 0.000 1.201 6 G CA 1.662 46.742 45.100 -0.034 0.000 0.799 6 G HN 0.324 8.496 8.290 -0.065 0.079 0.534 7 R N 0.238 120.721 120.500 -0.027 0.000 2.075 7 R HA -0.173 4.161 4.340 -0.010 0.000 0.232 7 R C 1.733 178.023 176.300 -0.017 0.000 1.126 7 R CA 2.199 58.288 56.100 -0.018 0.000 0.963 7 R CB -0.179 30.109 30.300 -0.021 0.000 0.858 7 R HN 0.085 8.333 8.270 -0.036 0.000 0.435 8 N N -3.356 115.325 118.700 -0.031 0.000 2.188 8 N HA -0.156 4.563 4.740 -0.034 0.000 0.184 8 N C -0.548 174.936 175.510 -0.044 0.000 1.018 8 N CA 1.091 54.116 53.050 -0.042 0.000 0.858 8 N CB 0.246 38.698 38.487 -0.060 0.000 0.989 8 N HN -0.116 8.242 8.380 -0.037 0.000 0.426 9 G N -2.409 106.369 108.800 -0.036 0.000 2.401 9 G HA2 -0.392 3.600 3.960 -0.004 0.000 0.283 9 G HA3 -0.392 3.576 3.960 0.015 0.000 0.283 9 G C -1.165 173.688 174.900 -0.078 0.000 1.117 9 G CA 0.109 45.197 45.100 -0.019 0.000 1.051 9 G HN -0.341 7.734 8.290 -0.036 0.193 0.510 10 G N -1.785 106.961 108.800 -0.091 0.000 2.827 10 G HA2 0.907 4.748 3.960 -0.198 0.000 0.296 10 G HA3 0.907 4.759 3.960 -0.179 0.000 0.296 10 G C -2.099 172.754 174.900 -0.079 0.000 1.362 10 G CA -0.287 44.726 45.100 -0.144 0.000 0.809 10 G HN -0.652 7.600 8.290 -0.064 0.000 0.522 11 V N -4.388 115.479 119.914 -0.078 0.000 2.713 11 V HA 0.471 4.585 4.120 -0.010 0.000 0.307 11 V C -0.481 175.607 176.094 -0.010 0.000 1.052 11 V CA -2.220 60.063 62.300 -0.028 0.000 0.967 11 V CB 2.254 34.063 31.823 -0.022 0.000 1.019 11 V HN -0.417 7.703 8.190 -0.116 0.000 0.459 12 c N 4.014 122.632 118.600 0.031 0.000 2.158 12 c HA 0.345 5.133 4.570 0.049 -0.189 0.350 12 c C 0.082 174.206 174.090 0.056 0.000 1.064 12 c CA -0.880 55.490 56.329 0.069 0.000 1.507 12 c CB -2.048 40.562 42.510 0.167 0.000 1.934 12 c HN 0.399 8.653 8.230 0.041 0.000 0.479 13 I N 6.064 126.649 120.570 0.026 0.000 2.331 13 I HA 0.396 4.571 4.170 0.008 0.000 0.292 13 I C -1.775 174.348 176.117 0.010 0.000 0.998 13 I CA -2.698 58.608 61.300 0.010 0.000 1.267 13 I CB 1.345 39.342 38.000 -0.005 0.000 1.386 13 I HN 0.656 8.875 8.210 0.014 0.000 0.476 14 P HA 0.255 4.671 4.420 -0.005 0.000 0.279 14 P C 0.542 177.834 177.300 -0.014 0.000 1.282 14 P CA -0.852 62.238 63.100 -0.016 0.000 0.788 14 P CB 1.074 32.746 31.700 -0.046 0.000 1.139 15 I N -5.304 115.257 120.570 -0.016 0.000 4.889 15 I HA -0.582 3.580 4.170 -0.013 0.000 0.039 15 I C -0.138 175.974 176.117 -0.008 0.000 0.635 15 I CA 2.667 63.959 61.300 -0.013 0.000 0.303 15 I CB -1.403 36.588 38.000 -0.015 0.000 0.372 15 I HN 0.042 8.240 8.210 -0.020 0.000 0.151 16 R N -1.526 118.970 120.500 -0.008 0.000 2.781 16 R HA 0.352 4.689 4.340 -0.006 0.000 0.269 16 R C -1.387 174.908 176.300 -0.009 0.000 1.025 16 R CA -1.484 54.611 56.100 -0.007 0.000 0.914 16 R CB 2.046 32.342 30.300 -0.007 0.000 1.236 16 R HN -0.510 7.755 8.270 -0.009 0.000 0.465 17 c N 1.741 120.334 118.600 -0.011 0.000 2.566 17 c HA 0.413 4.973 4.570 -0.017 0.000 0.393 17 c C -1.628 172.454 174.090 -0.013 0.000 1.309 17 c CA -1.466 54.854 56.329 -0.016 0.000 1.801 17 c CB -0.272 42.225 42.510 -0.022 0.000 2.493 17 c HN 0.333 8.677 8.230 -0.011 -0.120 0.575 18 P HA 0.148 4.564 4.420 -0.006 0.000 0.282 18 P C -1.430 175.866 177.300 -0.006 0.000 1.262 18 P CA -0.629 62.467 63.100 -0.007 0.000 0.773 18 P CB 0.452 32.148 31.700 -0.006 0.000 0.879 19 V N 2.245 122.157 119.914 -0.003 0.000 3.096 19 V HA 0.141 4.469 4.120 -0.002 -0.208 0.306 19 V C -0.371 175.726 176.094 0.004 0.000 1.088 19 V CA -2.574 59.726 62.300 -0.000 0.000 1.129 19 V CB -1.481 30.343 31.823 0.001 0.000 1.014 19 V HN 0.217 8.405 8.190 -0.003 0.000 0.486 20 P HA 0.041 4.465 4.420 0.007 0.000 0.255 20 P C -0.930 176.374 177.300 0.006 0.000 1.301 20 P CA -0.109 62.996 63.100 0.010 0.000 0.817 20 P CB 0.243 31.953 31.700 0.018 0.000 1.259 21 M N 1.167 120.766 119.600 -0.002 0.000 2.249 21 M HA -0.202 4.268 4.480 -0.016 0.000 0.340 21 M C -0.774 175.509 176.300 -0.029 0.000 1.166 21 M CA 0.946 56.235 55.300 -0.019 0.000 1.115 21 M CB 1.337 33.919 32.600 -0.029 0.000 1.606 21 M HN -0.661 7.533 8.290 -0.000 0.095 0.448 22 R N 5.386 125.859 120.500 -0.045 0.000 2.604 22 R HA 0.332 4.654 4.340 -0.030 0.000 0.287 22 R C -1.602 174.659 176.300 -0.064 0.000 0.970 22 R CA -0.954 55.120 56.100 -0.043 0.000 0.946 22 R CB 2.987 33.266 30.300 -0.035 0.000 1.127 22 R HN 0.163 8.398 8.270 -0.059 0.000 0.473 23 Q N 3.739 123.509 119.800 -0.050 0.000 2.352 23 Q HA 0.206 4.714 4.340 -0.061 -0.205 0.260 23 Q C 0.232 176.192 176.000 -0.067 0.000 0.976 23 Q CA 1.222 56.993 55.803 -0.054 0.000 0.881 23 Q CB 1.005 29.723 28.738 -0.034 0.000 1.235 23 Q HN 0.372 8.620 8.270 -0.036 0.000 0.419 24 I N -1.499 119.023 120.570 -0.081 0.000 3.171 24 I HA 0.439 4.567 4.170 -0.070 0.000 0.329 24 I C -1.693 174.383 176.117 -0.069 0.000 1.522 24 I CA -1.627 59.620 61.300 -0.087 0.000 0.948 24 I CB 0.682 38.596 38.000 -0.144 0.000 1.527 24 I HN 0.592 8.623 8.210 -0.079 0.131 0.547 25 G N -0.332 108.439 108.800 -0.049 0.000 2.340 25 G HA2 -0.107 3.834 3.960 -0.033 0.000 0.282 25 G HA3 -0.107 3.826 3.960 -0.045 0.000 0.282 25 G C -2.195 172.689 174.900 -0.027 0.000 1.312 25 G CA -0.073 45.004 45.100 -0.039 0.000 0.942 25 G HN -0.240 8.024 8.290 -0.044 0.000 0.495 26 T N -1.985 112.556 114.554 -0.022 0.000 2.887 26 T HA 0.249 4.647 4.350 0.005 -0.045 0.292 26 T C -1.936 172.764 174.700 -0.000 0.000 1.087 26 T CA -1.818 60.280 62.100 -0.003 0.000 1.009 26 T CB 2.688 71.557 68.868 0.001 0.000 1.203 26 T HN -0.030 8.193 8.240 -0.028 0.000 0.518 27 c N 0.013 118.641 118.600 0.046 0.000 2.698 27 c HA 0.312 4.924 4.570 -0.063 -0.080 0.309 27 c C -0.957 173.254 174.090 0.201 0.000 1.186 27 c CA -0.067 56.301 56.329 0.065 0.000 1.474 27 c CB 2.887 45.502 42.510 0.176 0.000 2.020 27 c HN 0.426 8.600 8.230 0.069 0.098 0.474 28 F N -0.845 119.097 119.950 -0.013 0.000 3.084 28 F HA -0.479 4.125 4.527 -0.009 -0.083 0.286 28 F C 0.252 176.046 175.800 -0.010 0.000 0.855 28 F CA 1.653 59.647 58.000 -0.010 0.000 1.091 28 F CB -1.771 37.223 39.000 -0.010 0.000 1.177 28 F HN 0.321 8.363 8.300 -0.429 0.000 0.542 29 G N -3.075 105.777 108.800 0.087 0.000 2.754 29 G HA2 -0.438 3.538 3.960 0.026 0.000 0.241 29 G HA3 -0.438 3.564 3.960 0.069 0.000 0.241 29 G C -0.635 174.299 174.900 0.057 0.000 1.281 29 G CA 0.112 45.247 45.100 0.059 0.000 0.971 29 G HN -0.509 7.764 8.290 0.026 0.032 0.569 30 R N 1.458 121.989 120.500 0.052 0.000 2.308 30 R HA 0.344 4.702 4.340 0.031 0.000 0.202 30 R C -0.660 175.663 176.300 0.039 0.000 0.898 30 R CA 0.432 56.554 56.100 0.036 0.000 1.046 30 R CB -1.010 29.303 30.300 0.022 0.000 1.026 30 R HN 0.223 8.524 8.270 0.053 0.000 0.512 31 P HA -0.008 4.420 4.420 0.013 0.000 0.217 31 P C -0.445 176.874 177.300 0.032 0.000 1.154 31 P CA 1.687 64.804 63.100 0.028 0.000 0.841 31 P CB 0.275 31.983 31.700 0.014 0.000 0.788 32 V N -0.927 119.037 119.914 0.083 0.000 2.850 32 V HA 0.132 4.277 4.120 0.042 0.000 0.315 32 V C -0.973 175.172 176.094 0.085 0.000 1.064 32 V CA -1.853 60.503 62.300 0.092 0.000 0.979 32 V CB 1.340 33.279 31.823 0.194 0.000 1.039 32 V HN -0.566 7.705 8.190 0.135 0.000 0.452 33 K N 1.294 121.726 120.400 0.054 0.000 2.444 33 K HA 0.370 4.771 4.320 0.028 -0.064 0.252 33 K C -1.762 174.845 176.600 0.011 0.000 0.993 33 K CA -1.539 54.763 56.287 0.026 0.000 0.847 33 K CB 4.973 37.477 32.500 0.007 0.000 1.340 33 K HN 0.753 8.914 8.250 0.046 0.117 0.446 34 c N 0.156 118.747 118.600 -0.014 0.000 2.388 34 c HA 0.747 5.533 4.570 -0.030 -0.234 0.362 34 c C 0.244 174.296 174.090 -0.064 0.000 1.266 34 c CA 0.379 56.684 56.329 -0.040 0.000 2.028 34 c CB -0.277 42.199 42.510 -0.057 0.000 2.440 34 c HN 0.139 8.235 8.230 -0.017 0.124 0.547 35 c N 6.082 124.632 118.600 -0.084 0.000 2.482 35 c HA 0.781 5.463 4.570 -0.100 -0.172 0.317 35 c C -1.805 172.179 174.090 -0.178 0.000 1.197 35 c CA -0.741 55.526 56.329 -0.104 0.000 1.432 35 c CB 3.126 45.596 42.510 -0.066 0.000 2.062 35 c HN 0.806 8.989 8.230 -0.079 0.000 0.471 36 R N 3.847 124.206 120.500 -0.235 0.000 2.710 36 R HA 0.351 4.447 4.340 -0.407 0.000 0.270 36 R C -1.241 174.867 176.300 -0.320 0.000 1.021 36 R CA -0.324 55.521 56.100 -0.426 0.000 0.889 36 R CB 4.192 34.062 30.300 -0.716 0.000 1.243 36 R HN 0.825 8.983 8.270 -0.187 0.000 0.464 37 S N 0.613 116.141 115.700 -0.287 0.000 2.425 37 S HA -0.036 4.440 4.470 0.010 0.000 0.225 37 S C -1.278 173.397 174.600 0.126 0.000 1.024 37 S CA 1.927 60.146 58.200 0.032 0.000 0.951 37 S CB 0.256 63.610 63.200 0.258 0.000 0.796 37 S HN 0.340 8.372 8.310 -0.464 0.000 0.498 38 W N 0.000 121.302 121.300 0.003 0.000 0.000 38 W HA 0.000 4.662 4.660 0.003 0.000 0.000 38 W CA 0.000 57.347 57.345 0.003 0.000 0.000 38 W CB 0.000 29.461 29.460 0.002 0.000 0.000 38 W HN 0.000 7.877 8.180 -0.505 0.000 0.000