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 1vs6_1_1 DATA FIRST_RESID 1 DATA SEQUENCE AKGIREKIKL VSSAGTGHFY TTTKNKRTKP EKLELKKFDP VVRQHVIYKE DATA SEQUENCE AKIK 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 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 K N 2.062 122.465 120.400 0.005 0.000 2.652 2 K HA 0.413 4.733 4.320 -0.000 0.000 0.239 2 K C 0.159 176.761 176.600 0.003 0.000 1.235 2 K CA 0.850 57.139 56.287 0.004 0.000 1.191 2 K CB -0.694 31.809 32.500 0.004 0.000 1.348 2 K HN 0.729 nan 8.250 nan 0.000 0.239 3 G N 0.922 109.724 108.800 0.003 0.000 2.415 3 G HA2 0.380 4.340 3.960 -0.000 0.000 0.327 3 G HA3 0.380 4.340 3.960 -0.000 0.000 0.327 3 G C 0.198 175.099 174.900 0.003 0.000 1.182 3 G CA -0.975 44.127 45.100 0.003 0.000 0.924 3 G HN 0.532 nan 8.290 nan 0.000 0.470 4 I N 0.759 121.330 120.570 0.002 0.000 2.553 4 I HA 0.360 4.530 4.170 -0.000 0.000 0.295 4 I C 0.837 176.955 176.117 0.002 0.000 1.128 4 I CA -0.206 61.095 61.300 0.002 0.000 2.128 4 I CB -0.286 37.715 38.000 0.001 0.000 1.543 4 I HN 0.661 nan 8.210 nan 0.000 0.970 5 R N 2.799 123.300 120.500 0.002 0.000 3.892 5 R HA 0.028 4.368 4.340 -0.000 0.000 0.051 5 R C 0.379 176.681 176.300 0.003 0.000 0.775 5 R CA 0.472 56.573 56.100 0.002 0.000 2.306 5 R CB 0.177 30.479 30.300 0.002 0.000 1.401 5 R HN 0.663 nan 8.270 nan 0.000 0.457 6 E N 2.149 122.351 120.200 0.003 0.000 3.655 6 E HA 0.129 4.479 4.350 -0.000 0.000 0.280 6 E C -0.534 176.069 176.600 0.005 0.000 1.425 6 E CA -0.679 55.723 56.400 0.004 0.000 1.341 6 E CB 0.055 29.757 29.700 0.004 0.000 1.349 6 E HN 0.071 nan 8.360 nan 0.000 0.775 7 K N 0.347 120.750 120.400 0.006 0.000 2.504 7 K HA 0.002 4.322 4.320 -0.000 0.000 0.278 7 K C -0.424 176.180 176.600 0.006 0.000 1.025 7 K CA 0.526 56.817 56.287 0.007 0.000 1.093 7 K CB -0.204 32.301 32.500 0.008 0.000 0.873 7 K HN 0.556 nan 8.250 nan 0.000 0.483 8 I N 0.445 121.018 120.570 0.006 0.000 5.550 8 I HA 0.553 4.723 4.170 -0.000 0.000 0.161 8 I C -0.780 175.341 176.117 0.007 0.000 0.815 8 I CA -0.603 60.700 61.300 0.005 0.000 2.284 8 I CB -0.190 37.812 38.000 0.003 0.000 1.323 8 I HN 0.481 nan 8.210 nan 0.000 0.477 9 K N 0.257 120.660 120.400 0.005 0.000 2.501 9 K HA 0.681 5.001 4.320 -0.000 0.000 0.252 9 K C -1.713 174.887 176.600 0.001 0.000 0.934 9 K CA -0.356 55.935 56.287 0.007 0.000 0.797 9 K CB 2.090 34.596 32.500 0.010 0.000 1.270 9 K HN 0.405 nan 8.250 nan 0.000 0.431 10 L N 3.670 124.894 121.223 0.000 0.000 2.301 10 L HA 0.320 4.660 4.340 -0.000 0.000 0.278 10 L C 0.702 177.559 176.870 -0.023 0.000 1.022 10 L CA -0.285 54.548 54.840 -0.011 0.000 0.854 10 L CB 1.476 43.533 42.059 -0.005 0.000 1.226 10 L HN 0.708 nan 8.230 nan 0.000 0.429 11 V N 3.267 123.153 119.914 -0.048 0.000 2.343 11 V HA -0.102 4.018 4.120 -0.000 0.000 0.247 11 V C 1.012 177.018 176.094 -0.147 0.000 1.051 11 V CA 1.438 63.681 62.300 -0.096 0.000 1.036 11 V CB -0.105 31.626 31.823 -0.153 0.000 0.654 11 V HN 1.071 nan 8.190 nan 0.000 0.451 12 S N -0.674 114.953 115.700 -0.120 0.000 3.657 12 S HA -0.071 4.399 4.470 -0.000 0.000 0.793 12 S C -0.272 174.212 174.600 -0.193 0.000 1.375 12 S CA 0.500 58.637 58.200 -0.106 0.000 1.212 12 S CB -1.054 62.116 63.200 -0.049 0.000 0.468 12 S HN 1.419 nan 8.310 nan 0.000 0.550 13 S N -0.351 115.245 115.700 -0.173 0.000 2.595 13 S HA 0.728 5.198 4.470 -0.000 0.000 0.270 13 S C -0.904 173.467 174.600 -0.381 0.000 1.145 13 S CA 0.107 58.146 58.200 -0.267 0.000 0.825 13 S CB 1.324 64.387 63.200 -0.228 0.000 1.107 13 S HN 1.932 nan 8.310 nan 0.000 0.461 14 A N 0.867 123.363 122.820 -0.539 0.000 2.313 14 A HA 0.862 5.182 4.320 -0.000 0.000 0.323 14 A C 0.407 177.822 177.584 -0.282 0.000 1.133 14 A CA -0.325 51.327 52.037 -0.640 0.000 0.847 14 A CB 0.804 19.150 19.000 -1.089 0.000 1.308 14 A HN 1.371 nan 8.150 nan 0.000 0.475 15 G N 0.504 109.204 108.800 -0.167 0.000 2.448 15 G HA2 0.508 4.468 3.960 -0.000 0.000 0.309 15 G HA3 0.508 4.468 3.960 -0.000 0.000 0.309 15 G C -0.100 174.740 174.900 -0.100 0.000 1.027 15 G CA 0.595 45.632 45.100 -0.105 0.000 1.104 15 G HN 1.379 nan 8.290 nan 0.000 0.428 16 T N 0.508 114.975 114.554 -0.145 0.000 0.957 16 T HA 0.048 4.398 4.350 -0.000 0.000 0.730 16 T C 1.243 175.883 174.700 -0.100 0.000 0.983 16 T CA 1.512 63.526 62.100 -0.142 0.000 3.858 16 T CB -1.287 67.536 68.868 -0.074 0.000 2.186 16 T HN 2.145 nan 8.240 nan 0.000 0.390 17 G N 2.295 111.017 108.800 -0.130 0.000 3.302 17 G HA2 0.025 3.985 3.960 -0.000 0.000 0.216 17 G HA3 0.025 3.985 3.960 -0.000 0.000 0.216 17 G C -0.089 174.886 174.900 0.126 0.000 1.008 17 G CA 0.374 45.488 45.100 0.024 0.000 0.852 17 G HN 1.254 nan 8.290 nan 0.000 0.485 18 H N -0.715 118.387 119.070 0.054 0.000 2.819 18 H HA -0.129 4.427 4.556 -0.000 0.000 0.323 18 H C 0.334 175.737 175.328 0.126 0.000 1.243 18 H CA 1.109 57.195 56.048 0.062 0.000 1.163 18 H CB -1.656 28.139 29.762 0.055 0.000 1.493 18 H HN 0.478 nan 8.280 nan 0.000 0.434 19 F N -1.358 118.624 119.950 0.054 0.000 2.272 19 F HA 0.395 4.922 4.527 -0.000 0.000 0.316 19 F C 1.071 176.968 175.800 0.163 0.000 1.068 19 F CA -0.086 57.972 58.000 0.096 0.000 1.114 19 F CB 0.594 39.592 39.000 -0.002 0.000 1.611 19 F HN 0.011 nan 8.300 nan 0.000 0.519 20 Y N -0.865 119.475 120.300 0.066 0.000 3.062 20 Y HA 0.226 4.776 4.550 -0.000 0.000 0.137 20 Y C -0.104 175.821 175.900 0.043 0.000 0.889 20 Y CA 0.424 58.518 58.100 -0.009 0.000 1.890 20 Y CB -0.209 38.168 38.460 -0.139 0.000 1.291 20 Y HN 0.398 nan 8.280 nan 0.000 0.281 21 T N 1.395 116.050 114.554 0.169 0.000 0.709 21 T HA -0.040 4.310 4.350 -0.000 0.000 0.756 21 T C -0.638 174.032 174.700 -0.050 0.000 0.989 21 T CA 0.695 62.702 62.100 -0.154 0.000 3.990 21 T CB -1.195 67.300 68.868 -0.621 0.000 2.255 21 T HN 0.608 nan 8.240 nan 0.000 0.391 22 T N 1.063 115.620 114.554 0.004 0.000 2.932 22 T HA 0.939 5.289 4.350 -0.000 0.000 0.289 22 T C 0.109 174.824 174.700 0.025 0.000 1.039 22 T CA -0.241 61.874 62.100 0.026 0.000 1.024 22 T CB 2.686 71.594 68.868 0.065 0.000 1.090 22 T HN 1.125 nan 8.240 nan 0.000 0.496 23 T N -1.531 113.037 114.554 0.022 0.000 2.693 23 T HA 0.624 4.974 4.350 -0.000 0.000 0.304 23 T C -1.363 173.349 174.700 0.021 0.000 1.471 23 T CA -1.302 60.815 62.100 0.028 0.000 0.993 23 T CB 1.466 70.353 68.868 0.031 0.000 1.554 23 T HN 0.911 nan 8.240 nan 0.000 0.496 24 K N 0.962 121.375 120.400 0.022 0.000 2.106 24 K HA 0.646 4.966 4.320 -0.000 0.000 0.246 24 K C -0.740 175.869 176.600 0.014 0.000 0.987 24 K CA -0.394 55.903 56.287 0.017 0.000 0.904 24 K CB 1.433 33.943 32.500 0.017 0.000 1.071 24 K HN 0.679 nan 8.250 nan 0.000 0.453 25 N N -0.368 118.339 118.700 0.010 0.000 3.657 25 N HA 0.419 5.159 4.740 -0.000 0.000 0.320 25 N C -1.099 174.416 175.510 0.007 0.000 1.445 25 N CA -0.317 52.738 53.050 0.009 0.000 0.625 25 N CB 1.289 39.779 38.487 0.006 0.000 3.293 25 N HN 0.655 nan 8.380 nan 0.000 0.536 26 K N -0.799 119.604 120.400 0.005 0.000 2.078 26 K HA 0.513 4.833 4.320 -0.000 0.000 0.250 26 K C -0.075 176.527 176.600 0.003 0.000 0.774 26 K CA -0.226 56.064 56.287 0.005 0.000 0.630 26 K CB 1.070 33.573 32.500 0.005 0.000 1.548 26 K HN 0.337 nan 8.250 nan 0.000 0.424 27 R N -1.490 119.012 120.500 0.003 0.000 4.870 27 R HA 0.176 4.516 4.340 -0.000 0.000 0.117 27 R C 1.597 177.898 176.300 0.002 0.000 0.874 27 R CA 0.585 56.686 56.100 0.002 0.000 0.913 27 R CB -0.204 30.097 30.300 0.001 0.000 1.441 27 R HN 0.482 nan 8.270 nan 0.000 0.411 28 T N 2.111 116.666 114.554 0.002 0.000 2.821 28 T HA -0.016 4.334 4.350 -0.000 0.000 0.267 28 T C 0.870 175.572 174.700 0.002 0.000 1.046 28 T CA 1.107 63.208 62.100 0.002 0.000 1.139 28 T CB 0.006 68.875 68.868 0.002 0.000 0.871 28 T HN 0.013 nan 8.240 nan 0.000 0.454 29 K N 1.248 121.650 120.400 0.003 0.000 2.149 29 K HA 0.154 4.474 4.320 -0.000 0.000 0.245 29 K C -2.604 173.998 176.600 0.004 0.000 1.024 29 K CA -1.955 54.334 56.287 0.004 0.000 0.899 29 K CB -0.062 32.441 32.500 0.005 0.000 1.038 29 K HN -0.065 nan 8.250 nan 0.000 0.496 30 P HA -0.134 nan 4.420 nan 0.000 0.255 30 P C -0.741 176.561 177.300 0.004 0.000 1.151 30 P CA 1.041 64.144 63.100 0.004 0.000 0.767 30 P CB 0.512 32.216 31.700 0.005 0.000 0.736 31 E N 2.812 123.014 120.200 0.003 0.000 2.221 31 E HA 0.333 4.683 4.350 -0.000 0.000 0.242 31 E C -0.652 175.949 176.600 0.001 0.000 1.218 31 E CA -0.722 55.679 56.400 0.002 0.000 0.912 31 E CB 0.328 30.029 29.700 0.001 0.000 1.771 31 E HN 0.075 nan 8.360 nan 0.000 0.490 32 K N -1.093 119.307 120.400 -0.001 0.000 3.281 32 K HA -0.179 4.141 4.320 -0.000 0.000 0.295 32 K C -1.072 175.528 176.600 -0.001 0.000 1.233 32 K CA 1.293 57.578 56.287 -0.002 0.000 0.866 32 K CB -1.946 30.553 32.500 -0.001 0.000 1.265 32 K HN 0.301 nan 8.250 nan 0.000 0.482 33 L N -4.027 117.196 121.223 0.000 0.000 2.731 33 L HA 0.798 5.138 4.340 -0.000 0.000 0.256 33 L C -1.074 175.799 176.870 0.005 0.000 0.947 33 L CA -0.811 54.030 54.840 0.002 0.000 0.914 33 L CB 1.924 43.985 42.059 0.004 0.000 1.470 33 L HN -0.055 nan 8.230 nan 0.000 0.421 34 E N 1.810 122.014 120.200 0.008 0.000 2.405 34 E HA 0.811 5.161 4.350 -0.000 0.000 0.283 34 E C -1.946 174.667 176.600 0.022 0.000 1.140 34 E CA -0.444 55.964 56.400 0.014 0.000 0.904 34 E CB 2.484 32.190 29.700 0.010 0.000 1.209 34 E HN 1.073 nan 8.360 nan 0.000 0.428 35 L N -0.643 120.601 121.223 0.034 0.000 3.882 35 L HA 0.571 4.911 4.340 -0.000 0.000 0.266 35 L C -1.305 175.601 176.870 0.059 0.000 1.003 35 L CA -0.832 54.039 54.840 0.052 0.000 1.166 35 L CB 0.710 42.795 42.059 0.043 0.000 1.952 35 L HN 0.332 nan 8.230 nan 0.000 0.567 36 K N 1.986 122.436 120.400 0.083 0.000 1.761 36 K HA 0.696 5.016 4.320 -0.000 0.000 0.275 36 K C 0.030 176.667 176.600 0.063 0.000 0.950 36 K CA -0.477 55.848 56.287 0.064 0.000 0.951 36 K CB 0.543 33.078 32.500 0.059 0.000 2.864 36 K HN 0.536 nan 8.250 nan 0.000 1.032 37 K N -0.625 119.774 120.400 -0.002 0.000 2.572 37 K HA 0.378 4.698 4.320 -0.000 0.000 0.234 37 K C -0.313 176.024 176.600 -0.439 0.000 1.374 37 K CA -0.275 55.964 56.287 -0.080 0.000 0.771 37 K CB 0.041 32.548 32.500 0.013 0.000 1.738 37 K HN 0.414 nan 8.250 nan 0.000 0.388 38 F N 1.932 121.477 119.950 -0.674 0.000 2.149 38 F HA -0.291 4.236 4.527 0.000 0.000 0.381 38 F C -0.381 174.700 175.800 -1.199 0.000 1.228 38 F CA 0.202 57.625 58.000 -0.962 0.000 1.167 38 F CB 0.074 38.440 39.000 -1.056 0.000 3.604 38 F HN 0.290 nan 8.300 nan 0.000 0.451 39 D N 6.570 126.226 120.400 -1.241 0.000 2.274 39 D HA 0.461 5.101 4.640 -0.000 0.000 0.239 39 D C -2.290 173.740 176.300 -0.450 0.000 1.104 39 D CA -1.628 51.945 54.000 -0.712 0.000 0.840 39 D CB 1.219 41.672 40.800 -0.579 0.000 1.100 39 D HN 0.241 nan 8.370 nan 0.000 0.477 40 P HA -0.022 nan 4.420 nan 0.000 0.302 40 P C 1.021 178.326 177.300 0.008 0.000 1.301 40 P CA -0.469 62.426 63.100 -0.342 0.000 0.745 40 P CB 0.621 32.374 31.700 0.088 0.000 1.331 41 V N -1.507 118.641 119.914 0.389 0.000 2.278 41 V HA -0.169 3.951 4.120 -0.000 0.000 0.251 41 V C 1.481 177.711 176.094 0.228 0.000 1.062 41 V CA 1.890 64.451 62.300 0.436 0.000 1.038 41 V CB -0.847 31.176 31.823 0.335 0.000 0.646 41 V HN 0.308 nan 8.190 nan 0.000 0.447 42 V N -2.395 117.613 119.914 0.156 0.000 3.232 42 V HA 0.631 4.751 4.120 -0.000 0.000 0.303 42 V C 0.023 176.166 176.094 0.081 0.000 1.311 42 V CA -0.677 61.684 62.300 0.103 0.000 1.061 42 V CB 2.213 34.090 31.823 0.091 0.000 1.085 42 V HN 0.573 nan 8.190 nan 0.000 0.447 43 R N -0.013 120.522 120.500 0.060 0.000 4.140 43 R HA -0.142 4.198 4.340 -0.000 0.000 0.275 43 R C -0.102 176.227 176.300 0.048 0.000 0.241 43 R CA 0.537 56.665 56.100 0.046 0.000 0.947 43 R CB -0.937 29.392 30.300 0.049 0.000 1.110 43 R HN 0.726 nan 8.270 nan 0.000 0.506 44 Q N 0.729 120.553 119.800 0.040 0.000 2.249 44 Q HA 0.177 4.517 4.340 -0.000 0.000 0.226 44 Q C 0.610 176.681 176.000 0.119 0.000 0.983 44 Q CA -0.073 55.746 55.803 0.027 0.000 0.930 44 Q CB 0.715 29.440 28.738 -0.022 0.000 1.193 44 Q HN 0.532 nan 8.270 nan 0.000 0.508 45 H N 0.059 119.086 119.070 -0.071 0.000 3.509 45 H HA 0.036 4.592 4.556 -0.000 0.000 0.308 45 H C 0.605 175.920 175.328 -0.021 0.000 0.994 45 H CA 0.533 56.513 56.048 -0.112 0.000 1.107 45 H CB -0.028 29.640 29.762 -0.156 0.000 1.748 45 H HN 0.420 nan 8.280 nan 0.000 1.018 46 V N 0.394 120.403 119.914 0.158 0.000 3.686 46 V HA -0.348 3.772 4.120 -0.000 0.000 0.526 46 V C 1.104 177.317 176.094 0.198 0.000 0.682 46 V CA 0.822 63.197 62.300 0.125 0.000 2.084 46 V CB -0.652 31.227 31.823 0.093 0.000 2.493 46 V HN 0.880 nan 8.190 nan 0.000 0.515 47 I N 0.342 121.005 120.570 0.154 0.000 4.907 47 I HA -0.411 3.759 4.170 -0.000 0.000 0.038 47 I C 0.853 177.133 176.117 0.271 0.000 0.635 47 I CA 1.615 63.014 61.300 0.164 0.000 0.210 47 I CB -1.485 36.584 38.000 0.115 0.000 0.322 47 I HN 2.167 nan 8.210 nan 0.000 0.151 48 Y N 2.854 123.155 120.300 0.002 0.000 3.178 48 Y HA -0.168 4.382 4.550 -0.000 0.000 0.200 48 Y C 1.552 177.445 175.900 -0.012 0.000 1.427 48 Y CA 1.103 59.198 58.100 -0.008 0.000 1.250 48 Y CB -1.231 37.230 38.460 0.001 0.000 1.421 48 Y HN 0.637 nan 8.280 nan 0.000 0.506 49 K N 0.791 121.228 120.400 0.062 0.000 2.280 49 K HA -0.118 4.202 4.320 -0.000 0.000 0.202 49 K C 0.427 177.034 176.600 0.012 0.000 1.047 49 K CA 1.800 58.108 56.287 0.034 0.000 0.942 49 K CB -0.073 32.430 32.500 0.005 0.000 0.739 49 K HN 0.726 nan 8.250 nan 0.000 0.457 50 E N -0.531 119.659 120.200 -0.018 0.000 8.774 50 E HA -0.225 4.125 4.350 -0.000 0.000 0.169 50 E C -0.320 176.252 176.600 -0.048 0.000 1.453 50 E CA 0.557 56.931 56.400 -0.043 0.000 2.527 50 E CB -1.152 28.543 29.700 -0.008 0.000 1.274 50 E HN 0.482 nan 8.360 nan 0.000 0.438 51 A N 0.689 123.476 122.820 -0.056 0.000 2.346 51 A HA 0.407 4.727 4.320 -0.000 0.000 0.252 51 A C -0.408 177.159 177.584 -0.027 0.000 1.089 51 A CA 0.518 52.527 52.037 -0.047 0.000 0.797 51 A CB 0.111 19.079 19.000 -0.052 0.000 1.047 51 A HN 0.601 nan 8.150 nan 0.000 0.494 52 K N -0.608 119.779 120.400 -0.022 0.000 5.393 52 K HA -0.124 4.196 4.320 -0.000 0.000 0.381 52 K C -0.396 176.199 176.600 -0.009 0.000 1.015 52 K CA 0.680 56.959 56.287 -0.013 0.000 1.190 52 K CB -1.560 30.934 32.500 -0.010 0.000 1.752 52 K HN 0.587 nan 8.250 nan 0.000 0.409 53 I N 0.415 120.980 120.570 -0.009 0.000 3.078 53 I HA 0.308 4.478 4.170 -0.000 0.000 0.318 53 I C 0.909 177.025 176.117 -0.001 0.000 1.016 53 I CA -0.629 60.669 61.300 -0.005 0.000 1.130 53 I CB 1.239 39.234 38.000 -0.008 0.000 1.397 53 I HN 0.409 nan 8.210 nan 0.000 0.570 54 K N 0.000 120.401 120.400 0.002 0.000 2.780 54 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 54 K CA 0.000 56.288 56.287 0.002 0.000 0.838 54 K CB 0.000 32.503 32.500 0.005 0.000 1.064 54 K HN 0.000 nan 8.250 nan 0.000 0.543