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 1lob_1_F DATA FIRST_RESID 1 DATA SEQUENCE ETSYTLNEVV PLKEFVPEWV RIGFSATTGA EFAAHEVLSW YFHSELA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.570 176.600 -0.050 0.000 1.382 1 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 1 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 2 T N 1.540 116.063 114.554 -0.052 0.000 2.758 2 T HA 0.624 4.971 4.350 -0.004 0.000 0.285 2 T C -0.302 174.287 174.700 -0.185 0.000 0.981 2 T CA -0.550 61.473 62.100 -0.128 0.000 0.965 2 T CB 0.700 69.540 68.868 -0.046 0.000 0.927 2 T HN 0.477 nan 8.240 nan 0.000 0.448 3 S N 2.580 118.076 115.700 -0.340 0.000 2.542 3 S HA 0.792 5.260 4.470 -0.004 0.000 0.293 3 S C -1.581 172.703 174.600 -0.527 0.000 1.089 3 S CA -0.952 57.094 58.200 -0.257 0.000 0.961 3 S CB 1.184 64.311 63.200 -0.122 0.000 1.062 3 S HN 0.590 nan 8.310 nan 0.000 0.483 4 Y N -0.039 120.269 120.300 0.014 0.000 2.406 4 Y HA 0.632 5.179 4.550 -0.005 0.000 0.340 4 Y C 0.194 176.104 175.900 0.018 0.000 0.975 4 Y CA -0.605 57.504 58.100 0.014 0.000 1.056 4 Y CB 2.699 41.167 38.460 0.013 0.000 1.210 4 Y HN 0.749 nan 8.280 nan 0.000 0.448 5 T N 4.216 118.852 114.554 0.136 0.000 2.907 5 T HA 0.705 5.052 4.350 -0.004 0.000 0.292 5 T C -1.772 172.977 174.700 0.083 0.000 1.043 5 T CA -0.654 61.501 62.100 0.092 0.000 1.003 5 T CB 1.858 70.757 68.868 0.052 0.000 1.084 5 T HN 0.421 nan 8.240 nan 0.000 0.483 6 L N 2.658 123.921 121.223 0.067 0.000 2.455 6 L HA 0.709 5.047 4.340 -0.004 0.000 0.264 6 L C -1.793 175.103 176.870 0.044 0.000 0.968 6 L CA -0.398 54.473 54.840 0.052 0.000 0.827 6 L CB 2.137 44.226 42.059 0.049 0.000 1.317 6 L HN 0.639 nan 8.230 nan 0.000 0.407 7 N N 2.422 121.144 118.700 0.035 0.000 2.225 7 N HA 0.772 5.510 4.740 -0.004 0.000 0.298 7 N C -1.734 173.792 175.510 0.027 0.000 1.076 7 N CA -0.717 52.353 53.050 0.033 0.000 0.792 7 N CB 2.015 40.520 38.487 0.030 0.000 1.498 7 N HN 0.533 nan 8.380 nan 0.000 0.474 8 E N 0.425 120.641 120.200 0.027 0.000 2.352 8 E HA 0.379 4.726 4.350 -0.004 0.000 0.280 8 E C -1.805 174.814 176.600 0.031 0.000 0.930 8 E CA -0.657 55.757 56.400 0.024 0.000 0.765 8 E CB 1.557 31.265 29.700 0.014 0.000 1.219 8 E HN 0.231 nan 8.360 nan 0.000 0.434 9 V N 4.014 123.950 119.914 0.036 0.000 2.427 9 V HA 0.334 4.451 4.120 -0.004 0.000 0.268 9 V C -0.443 175.694 176.094 0.072 0.000 1.046 9 V CA -0.302 62.028 62.300 0.049 0.000 0.970 9 V CB 0.973 32.824 31.823 0.046 0.000 1.001 9 V HN 0.511 nan 8.190 nan 0.000 0.476 10 V N 8.066 128.035 119.914 0.091 0.000 2.357 10 V HA 0.328 4.445 4.120 -0.004 0.000 0.281 10 V C -2.002 174.219 176.094 0.210 0.000 1.015 10 V CA -1.393 60.999 62.300 0.153 0.000 0.827 10 V CB 1.815 33.691 31.823 0.088 0.000 1.018 10 V HN 0.790 nan 8.190 nan 0.000 0.432 11 P HA 0.135 nan 4.420 nan 0.000 0.263 11 P C 0.888 178.240 177.300 0.088 0.000 1.601 11 P CA -0.277 62.889 63.100 0.109 0.000 1.161 11 P CB 1.120 32.830 31.700 0.017 0.000 1.730 12 L N 3.137 124.444 121.223 0.140 0.000 2.089 12 L HA -0.221 4.117 4.340 -0.004 0.000 0.213 12 L C 2.224 179.109 176.870 0.025 0.000 1.079 12 L CA 1.937 56.871 54.840 0.157 0.000 0.758 12 L CB -0.852 41.263 42.059 0.095 0.000 0.891 12 L HN 0.249 nan 8.230 nan 0.000 0.433 13 K N -0.769 119.593 120.400 -0.064 0.000 2.280 13 K HA -0.151 4.166 4.320 -0.004 0.000 0.202 13 K C 1.580 178.061 176.600 -0.199 0.000 1.047 13 K CA 0.951 57.175 56.287 -0.105 0.000 0.942 13 K CB -0.081 32.358 32.500 -0.102 0.000 0.739 13 K HN 0.359 nan 8.250 nan 0.000 0.457 14 E N -0.266 119.680 120.200 -0.423 0.000 2.371 14 E HA -0.046 4.301 4.350 -0.004 0.000 0.194 14 E C 1.291 177.511 176.600 -0.634 0.000 1.012 14 E CA 0.846 56.857 56.400 -0.649 0.000 0.860 14 E CB 0.043 29.105 29.700 -1.065 0.000 0.811 14 E HN 0.314 nan 8.360 nan 0.000 0.502 15 F N -0.548 119.402 119.950 -0.000 0.000 2.637 15 F HA 0.211 4.736 4.527 -0.003 0.000 0.284 15 F C 0.948 176.749 175.800 0.003 0.000 1.105 15 F CA -0.217 57.784 58.000 0.002 0.000 1.356 15 F CB 0.431 39.432 39.000 0.002 0.000 1.096 15 F HN -0.276 nan 8.300 nan 0.000 0.616 16 V N 1.873 121.873 119.914 0.144 0.000 2.864 16 V HA 0.479 4.596 4.120 -0.004 0.000 0.314 16 V C -1.911 174.212 176.094 0.049 0.000 1.073 16 V CA -2.033 60.324 62.300 0.096 0.000 0.956 16 V CB 2.274 34.160 31.823 0.104 0.000 1.023 16 V HN -0.126 nan 8.190 nan 0.000 0.435 17 P HA 0.241 nan 4.420 nan 0.000 0.274 17 P C 0.382 177.702 177.300 0.033 0.000 1.260 17 P CA -0.155 62.976 63.100 0.051 0.000 0.793 17 P CB 0.846 32.592 31.700 0.076 0.000 1.048 18 E N -0.775 119.445 120.200 0.034 0.000 2.110 18 E HA -0.131 4.217 4.350 -0.004 0.000 0.193 18 E C -0.081 176.406 176.600 -0.188 0.000 0.988 18 E CA 1.349 57.703 56.400 -0.076 0.000 0.804 18 E CB -0.107 29.562 29.700 -0.052 0.000 0.745 18 E HN 0.446 nan 8.360 nan 0.000 0.458 19 W N 0.527 121.823 121.300 -0.006 0.000 2.573 19 W HA 0.405 5.065 4.660 0.001 0.000 0.326 19 W C -0.488 176.022 176.519 -0.014 0.000 1.049 19 W CA -0.814 56.524 57.345 -0.011 0.000 1.220 19 W CB 1.443 30.895 29.460 -0.014 0.000 1.373 19 W HN -0.252 nan 8.180 nan 0.000 0.507 20 V N 0.219 120.263 119.914 0.216 0.000 3.160 20 V HA 0.681 4.798 4.120 -0.004 0.000 0.310 20 V C -0.675 175.462 176.094 0.072 0.000 1.181 20 V CA -1.782 60.581 62.300 0.105 0.000 1.047 20 V CB 2.112 33.962 31.823 0.044 0.000 1.068 20 V HN 0.574 nan 8.190 nan 0.000 0.441 21 R N 1.046 121.559 120.500 0.021 0.000 2.732 21 R HA 0.802 5.139 4.340 -0.004 0.000 0.278 21 R C -0.937 175.326 176.300 -0.061 0.000 0.976 21 R CA -0.694 55.392 56.100 -0.024 0.000 0.963 21 R CB 2.154 32.446 30.300 -0.015 0.000 1.150 21 R HN 0.945 nan 8.270 nan 0.000 0.478 22 I N -1.747 118.754 120.570 -0.115 0.000 2.603 22 I HA 0.906 5.073 4.170 -0.004 0.000 0.300 22 I C 0.077 176.144 176.117 -0.083 0.000 1.017 22 I CA -0.563 60.657 61.300 -0.134 0.000 1.098 22 I CB 2.372 40.212 38.000 -0.267 0.000 1.279 22 I HN 0.680 nan 8.210 nan 0.000 0.437 23 G N 3.185 111.861 108.800 -0.207 0.000 2.427 23 G HA2 0.553 4.510 3.960 -0.004 0.000 0.306 23 G HA3 0.553 4.510 3.960 -0.004 0.000 0.306 23 G C -1.913 172.533 174.900 -0.756 0.000 1.280 23 G CA -0.744 44.108 45.100 -0.414 0.000 0.837 23 G HN 0.514 nan 8.290 nan 0.000 0.482 24 F N -0.086 119.727 119.950 -0.229 0.000 2.579 24 F HA 0.861 5.386 4.527 -0.003 0.000 0.324 24 F C 0.570 176.286 175.800 -0.141 0.000 1.058 24 F CA -0.877 56.989 58.000 -0.223 0.000 0.944 24 F CB 2.564 41.389 39.000 -0.292 0.000 1.245 24 F HN 0.480 nan 8.300 nan 0.000 0.477 25 S N 0.559 116.310 115.700 0.084 0.000 2.540 25 S HA 0.908 5.376 4.470 -0.004 0.000 0.275 25 S C -1.467 173.099 174.600 -0.057 0.000 1.123 25 S CA -0.374 57.826 58.200 0.001 0.000 0.907 25 S CB 1.373 64.559 63.200 -0.023 0.000 1.081 25 S HN 0.990 nan 8.310 nan 0.000 0.476 26 A N 2.266 125.014 122.820 -0.119 0.000 2.515 26 A HA 0.897 5.214 4.320 -0.004 0.000 0.298 26 A C -0.384 177.048 177.584 -0.253 0.000 1.059 26 A CA -0.584 51.277 52.037 -0.293 0.000 0.698 26 A CB 1.589 20.342 19.000 -0.413 0.000 1.289 26 A HN 1.077 nan 8.150 nan 0.000 0.404 27 T N -1.316 113.059 114.554 -0.298 0.000 2.883 27 T HA 0.894 5.242 4.350 -0.004 0.000 0.296 27 T C -0.129 174.541 174.700 -0.051 0.000 1.117 27 T CA -0.039 61.984 62.100 -0.128 0.000 1.006 27 T CB 1.568 70.395 68.868 -0.068 0.000 1.191 27 T HN 1.646 nan 8.240 nan 0.000 0.508 28 T N -2.231 112.348 114.554 0.042 0.000 2.887 28 T HA 0.900 5.248 4.350 -0.004 0.000 0.292 28 T C 0.373 175.126 174.700 0.088 0.000 1.087 28 T CA -0.204 61.971 62.100 0.126 0.000 1.009 28 T CB 1.628 70.621 68.868 0.208 0.000 1.203 28 T HN 1.184 nan 8.240 nan 0.000 0.518 29 G N -0.377 108.490 108.800 0.111 0.000 3.418 29 G HA2 0.571 4.529 3.960 -0.004 0.000 0.179 29 G HA3 0.571 4.529 3.960 -0.004 0.000 0.179 29 G C 1.131 176.098 174.900 0.111 0.000 1.212 29 G CA 0.118 45.265 45.100 0.079 0.000 0.935 29 G HN 1.018 nan 8.290 nan 0.000 0.716 30 A N -0.350 122.523 122.820 0.089 0.000 1.930 30 A HA 0.307 4.624 4.320 -0.004 0.000 0.217 30 A C 1.104 178.785 177.584 0.162 0.000 1.175 30 A CA 1.391 53.491 52.037 0.105 0.000 0.627 30 A CB -0.302 18.733 19.000 0.059 0.000 0.815 30 A HN 0.491 nan 8.150 nan 0.000 0.443 31 E N -2.012 118.249 120.200 0.103 0.000 2.243 31 E HA 0.624 4.972 4.350 -0.004 0.000 0.260 31 E C -0.872 175.802 176.600 0.123 0.000 0.985 31 E CA -0.627 55.770 56.400 -0.005 0.000 0.858 31 E CB 1.379 31.006 29.700 -0.122 0.000 1.210 31 E HN 0.452 nan 8.360 nan 0.000 0.411 32 F N -1.440 118.521 119.950 0.019 0.000 2.741 32 F HA 0.871 5.395 4.527 -0.004 0.000 0.313 32 F C -1.337 174.462 175.800 -0.002 0.000 1.153 32 F CA -1.073 56.948 58.000 0.034 0.000 0.931 32 F CB 1.024 40.039 39.000 0.026 0.000 1.335 32 F HN 0.525 nan 8.300 nan 0.000 0.460 33 A N 0.576 123.524 122.820 0.213 0.000 2.597 33 A HA 0.846 5.164 4.320 -0.004 0.000 0.292 33 A C -1.661 175.890 177.584 -0.056 0.000 1.057 33 A CA -0.533 51.498 52.037 -0.010 0.000 0.674 33 A CB 0.682 19.535 19.000 -0.244 0.000 1.278 33 A HN 2.012 nan 8.150 nan 0.000 0.416 34 A N 1.014 123.780 122.820 -0.089 0.000 2.327 34 A HA 0.686 5.003 4.320 -0.004 0.000 0.283 34 A C -0.402 177.057 177.584 -0.208 0.000 1.127 34 A CA -0.253 51.752 52.037 -0.052 0.000 0.810 34 A CB 0.157 19.148 19.000 -0.015 0.000 1.066 34 A HN 0.765 nan 8.150 nan 0.000 0.492 35 H N 1.782 120.844 119.070 -0.013 0.000 2.646 35 H HA 0.396 4.949 4.556 -0.004 0.000 0.328 35 H C -0.909 174.377 175.328 -0.070 0.000 0.998 35 H CA -0.254 55.768 56.048 -0.043 0.000 1.225 35 H CB 1.291 31.027 29.762 -0.042 0.000 1.457 35 H HN 0.799 nan 8.280 nan 0.000 0.505 36 E N 1.838 122.031 120.200 -0.013 0.000 2.369 36 E HA 0.515 4.862 4.350 -0.004 0.000 0.270 36 E C -0.917 175.602 176.600 -0.135 0.000 0.909 36 E CA -1.086 55.277 56.400 -0.062 0.000 0.775 36 E CB 3.374 33.049 29.700 -0.043 0.000 1.270 36 E HN 0.136 nan 8.360 nan 0.000 0.445 37 V N 2.693 122.498 119.914 -0.182 0.000 2.531 37 V HA 0.146 4.263 4.120 -0.004 0.000 0.301 37 V C -0.079 175.941 176.094 -0.124 0.000 1.034 37 V CA -0.451 61.688 62.300 -0.268 0.000 0.865 37 V CB 1.489 32.979 31.823 -0.556 0.000 0.995 37 V HN 0.609 nan 8.190 nan 0.000 0.424 38 L N 3.195 124.375 121.223 -0.071 0.000 2.408 38 L HA 0.329 4.666 4.340 -0.004 0.000 0.215 38 L C 0.921 177.819 176.870 0.048 0.000 1.081 38 L CA 0.885 55.722 54.840 -0.005 0.000 0.840 38 L CB 0.175 42.232 42.059 -0.003 0.000 1.002 38 L HN 0.866 nan 8.230 nan 0.000 0.468 39 S N -3.026 112.722 115.700 0.080 0.000 2.565 39 S HA 0.577 5.044 4.470 -0.004 0.000 0.269 39 S C -1.969 172.815 174.600 0.307 0.000 1.153 39 S CA -0.769 57.538 58.200 0.178 0.000 0.835 39 S CB 1.944 65.238 63.200 0.157 0.000 1.122 39 S HN 0.066 nan 8.310 nan 0.000 0.462 40 W N 1.855 123.261 121.300 0.176 0.000 3.425 40 W HA 0.689 5.347 4.660 -0.003 0.000 0.318 40 W C -2.581 174.105 176.519 0.277 0.000 1.201 40 W CA -1.344 56.152 57.345 0.253 0.000 1.212 40 W CB 1.414 31.056 29.460 0.304 0.000 1.355 40 W HN 0.902 nan 8.180 nan 0.000 0.515 41 Y N 6.908 127.416 120.300 0.346 0.000 2.492 41 Y HA 0.754 5.301 4.550 -0.006 0.000 0.346 41 Y C -2.249 173.714 175.900 0.105 0.000 0.997 41 Y CA -2.007 56.167 58.100 0.123 0.000 1.025 41 Y CB 1.622 40.164 38.460 0.137 0.000 1.263 41 Y HN 0.306 nan 8.280 nan 0.000 0.454 42 F N 6.030 125.317 119.950 -1.104 0.000 2.619 42 F HA 0.546 5.071 4.527 -0.004 0.000 0.308 42 F C -1.948 173.448 175.800 -0.674 0.000 1.097 42 F CA -0.403 57.081 58.000 -0.861 0.000 0.953 42 F CB 1.599 40.216 39.000 -0.639 0.000 1.287 42 F HN 0.765 nan 8.300 nan 0.000 0.446 43 H N 3.236 121.459 119.070 -1.412 0.000 2.966 43 H HA 0.549 5.101 4.556 -0.006 0.000 0.347 43 H C -1.914 172.864 175.328 -0.916 0.000 1.048 43 H CA -0.303 55.254 56.048 -0.818 0.000 1.295 43 H CB 2.035 31.593 29.762 -0.340 0.000 1.744 43 H HN 0.770 nan 8.280 nan 0.000 0.513 44 S N 3.585 118.622 115.700 -1.104 0.000 2.548 44 S HA 0.468 4.936 4.470 -0.004 0.000 0.286 44 S C -0.789 173.467 174.600 -0.573 0.000 1.098 44 S CA -0.971 56.827 58.200 -0.671 0.000 0.930 44 S CB 3.062 66.110 63.200 -0.253 0.000 1.070 44 S HN 0.742 nan 8.310 nan 0.000 0.480 45 E N 1.172 121.174 120.200 -0.330 0.000 2.260 45 E HA 0.509 4.857 4.350 -0.004 0.000 0.266 45 E C -2.026 174.501 176.600 -0.122 0.000 0.887 45 E CA -0.787 55.499 56.400 -0.190 0.000 0.777 45 E CB 1.419 31.059 29.700 -0.100 0.000 1.205 45 E HN 0.631 nan 8.360 nan 0.000 0.414 46 L N 4.314 125.471 121.223 -0.109 0.000 2.298 46 L HA 0.712 5.049 4.340 -0.004 0.000 0.284 46 L C -0.303 176.524 176.870 -0.070 0.000 1.013 46 L CA -0.202 54.578 54.840 -0.100 0.000 0.824 46 L CB 0.997 42.972 42.059 -0.139 0.000 1.221 46 L HN 0.665 nan 8.230 nan 0.000 0.418 47 A N 0.000 122.788 122.820 -0.054 0.000 0.000 47 A HA 0.000 4.317 4.320 -0.004 0.000 0.000 47 A CA 0.000 52.015 52.037 -0.037 0.000 0.000 47 A CB 0.000 18.983 19.000 -0.029 0.000 0.000 47 A HN 0.000 nan 8.150 nan 0.000 0.000