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 1n13_1_E DATA FIRST_RESID 3 DATA SEQUENCE AEINPLHAYF KLPNTVSLVA GSSEGETPLN AFDGALLNAG IGNVNLIRIS 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.584 177.584 -0.000 0.000 1.274 3 A CA 0.000 52.039 52.037 0.003 0.000 0.836 3 A CB 0.000 19.001 19.000 0.001 0.000 0.831 4 E N -0.238 119.963 120.200 0.001 0.000 2.373 4 E HA 0.609 4.970 4.350 0.018 0.000 0.263 4 E C -0.793 175.802 176.600 -0.007 0.000 1.073 4 E CA -0.026 56.371 56.400 -0.004 0.000 0.894 4 E CB 1.730 31.429 29.700 -0.001 0.000 1.008 4 E HN 0.488 nan 8.360 nan 0.000 0.420 5 I N 1.840 122.398 120.570 -0.020 0.000 2.680 5 I HA 0.185 4.366 4.170 0.018 0.000 0.291 5 I C -1.744 174.341 176.117 -0.053 0.000 1.244 5 I CA -0.691 60.589 61.300 -0.034 0.000 1.042 5 I CB 1.845 39.818 38.000 -0.045 0.000 1.277 5 I HN 0.372 nan 8.210 nan 0.000 0.423 6 N N 8.616 127.277 118.700 -0.065 0.000 2.546 6 N HA 0.450 5.201 4.740 0.018 0.000 0.238 6 N C -2.253 173.187 175.510 -0.117 0.000 0.984 6 N CA -2.388 50.594 53.050 -0.113 0.000 0.935 6 N CB 1.736 40.112 38.487 -0.186 0.000 1.122 6 N HN 0.309 nan 8.380 nan 0.000 0.510 7 P HA -0.031 nan 4.420 nan 0.000 0.223 7 P C 1.135 178.393 177.300 -0.069 0.000 1.144 7 P CA 0.895 63.936 63.100 -0.098 0.000 0.783 7 P CB 0.385 32.043 31.700 -0.070 0.000 0.771 8 L N -2.529 118.646 121.223 -0.080 0.000 2.313 8 L HA -0.070 4.280 4.340 0.018 0.000 0.214 8 L C 2.116 179.067 176.870 0.134 0.000 1.119 8 L CA 1.132 55.959 54.840 -0.023 0.000 0.809 8 L CB -0.683 41.316 42.059 -0.100 0.000 0.933 8 L HN 0.203 nan 8.230 nan 0.000 0.449 9 H N -0.744 118.320 119.070 -0.009 0.000 2.506 9 H HA 0.257 4.829 4.556 0.026 0.000 0.289 9 H C 1.306 176.598 175.328 -0.059 0.000 1.009 9 H CA 0.280 56.343 56.048 0.025 0.000 1.303 9 H CB 0.558 30.333 29.762 0.021 0.000 1.453 9 H HN 0.223 nan 8.280 nan 0.000 0.526 10 A N 1.782 124.501 122.820 -0.168 0.000 3.126 10 A HA 0.055 4.386 4.320 0.018 0.000 0.268 10 A C 0.743 177.815 177.584 -0.853 0.000 1.605 10 A CA -0.487 51.043 52.037 -0.845 0.000 1.305 10 A CB -1.422 17.187 19.000 -0.652 0.000 1.160 10 A HN 0.594 nan 8.150 nan 0.000 0.609 11 Y N -0.896 119.117 120.300 -0.480 0.000 2.403 11 Y HA -0.150 4.408 4.550 0.015 0.000 0.291 11 Y C 1.171 176.979 175.900 -0.154 0.000 1.143 11 Y CA 1.162 59.140 58.100 -0.204 0.000 1.257 11 Y CB -1.019 37.427 38.460 -0.023 0.000 0.984 11 Y HN 0.521 nan 8.280 nan 0.000 0.550 12 F N 0.446 120.043 119.950 -0.587 0.000 2.797 12 F HA 0.339 4.880 4.527 0.023 0.000 0.302 12 F C 0.737 176.441 175.800 -0.161 0.000 1.130 12 F CA -0.740 57.036 58.000 -0.373 0.000 1.387 12 F CB -0.238 38.441 39.000 -0.534 0.000 1.107 12 F HN -0.084 nan 8.300 nan 0.000 0.577 13 K N 1.824 122.025 120.400 -0.332 0.000 2.473 13 K HA 0.387 4.717 4.320 0.018 0.000 0.246 13 K C -1.256 175.279 176.600 -0.109 0.000 1.011 13 K CA -0.694 55.511 56.287 -0.138 0.000 0.984 13 K CB 0.512 32.910 32.500 -0.170 0.000 1.250 13 K HN 0.071 nan 8.250 nan 0.000 0.454 14 L N 4.567 125.767 121.223 -0.039 0.000 2.395 14 L HA 0.367 4.718 4.340 0.018 0.000 0.269 14 L C -1.894 174.964 176.870 -0.020 0.000 1.133 14 L CA -1.615 53.212 54.840 -0.023 0.000 0.812 14 L CB 0.116 42.178 42.059 0.004 0.000 1.125 14 L HN 0.565 nan 8.230 nan 0.000 0.452 15 P HA 0.146 nan 4.420 nan 0.000 0.269 15 P C -0.438 176.858 177.300 -0.007 0.000 1.209 15 P CA -0.032 63.059 63.100 -0.015 0.000 0.776 15 P CB 0.399 32.091 31.700 -0.014 0.000 0.876 16 N N -0.885 117.811 118.700 -0.006 0.000 2.197 16 N HA 0.082 4.832 4.740 0.018 0.000 0.228 16 N C -0.659 174.850 175.510 -0.002 0.000 1.212 16 N CA -0.293 52.757 53.050 -0.002 0.000 0.883 16 N CB -0.016 38.471 38.487 0.000 0.000 1.107 16 N HN 0.394 nan 8.380 nan 0.000 0.519 17 T N -2.835 111.716 114.554 -0.004 0.000 2.900 17 T HA 0.731 5.092 4.350 0.018 0.000 0.303 17 T C -1.190 173.507 174.700 -0.004 0.000 1.142 17 T CA -0.688 61.410 62.100 -0.004 0.000 1.007 17 T CB 1.867 70.732 68.868 -0.005 0.000 1.156 17 T HN -0.148 nan 8.240 nan 0.000 0.490 18 V N 1.433 121.345 119.914 -0.004 0.000 2.709 18 V HA 0.777 4.908 4.120 0.018 0.000 0.308 18 V C -0.493 175.598 176.094 -0.005 0.000 1.062 18 V CA -0.789 61.509 62.300 -0.004 0.000 0.901 18 V CB 2.263 34.085 31.823 -0.002 0.000 1.003 18 V HN 1.145 nan 8.190 nan 0.000 0.425 19 S N 4.475 120.172 115.700 -0.006 0.000 2.557 19 S HA 0.705 5.186 4.470 0.018 0.000 0.291 19 S C -0.804 173.791 174.600 -0.009 0.000 1.116 19 S CA -0.598 57.597 58.200 -0.008 0.000 0.992 19 S CB 1.534 64.728 63.200 -0.010 0.000 1.028 19 S HN 0.539 nan 8.310 nan 0.000 0.484 20 L N 3.522 124.740 121.223 -0.009 0.000 2.275 20 L HA 0.746 5.096 4.340 0.018 0.000 0.288 20 L C -0.209 176.653 176.870 -0.013 0.000 1.046 20 L CA -0.787 54.047 54.840 -0.009 0.000 0.805 20 L CB 1.068 43.123 42.059 -0.007 0.000 1.193 20 L HN 0.512 nan 8.230 nan 0.000 0.426 21 V N 0.432 120.335 119.914 -0.017 0.000 3.078 21 V HA 1.046 5.177 4.120 0.018 0.000 0.311 21 V C -0.628 175.449 176.094 -0.027 0.000 1.138 21 V CA -0.626 61.660 62.300 -0.024 0.000 1.007 21 V CB 1.884 33.688 31.823 -0.031 0.000 1.045 21 V HN 0.878 nan 8.190 nan 0.000 0.432 22 A N 0.696 123.497 122.820 -0.032 0.000 2.589 22 A HA 1.054 5.384 4.320 0.018 0.000 0.296 22 A C -0.262 177.297 177.584 -0.041 0.000 1.062 22 A CA -0.037 51.979 52.037 -0.034 0.000 0.686 22 A CB 1.541 20.528 19.000 -0.021 0.000 1.282 22 A HN 2.486 nan 8.150 nan 0.000 0.404 23 G N -0.458 108.312 108.800 -0.050 0.000 2.576 23 G HA2 0.834 4.805 3.960 0.018 0.000 0.290 23 G HA3 0.834 4.805 3.960 0.018 0.000 0.290 23 G C -0.760 174.110 174.900 -0.050 0.000 1.442 23 G CA 0.323 45.392 45.100 -0.052 0.000 0.792 23 G HN 2.119 nan 8.290 nan 0.000 0.491 24 S N -1.629 114.046 115.700 -0.042 0.000 2.607 24 S HA 0.907 5.388 4.470 0.018 0.000 0.273 24 S C -0.799 173.784 174.600 -0.027 0.000 1.148 24 S CA -0.030 58.153 58.200 -0.030 0.000 0.833 24 S CB 1.851 65.042 63.200 -0.014 0.000 1.130 24 S HN 2.112 nan 8.310 nan 0.000 0.470 25 S N 0.032 115.723 115.700 -0.016 0.000 2.586 25 S HA 0.439 4.919 4.470 0.018 0.000 0.277 25 S C -1.957 172.645 174.600 0.004 0.000 1.131 25 S CA -0.603 57.591 58.200 -0.010 0.000 0.848 25 S CB 1.421 64.609 63.200 -0.020 0.000 1.091 25 S HN 0.751 nan 8.310 nan 0.000 0.453 26 E N 0.602 120.805 120.200 0.005 0.000 2.312 26 E HA 0.684 5.045 4.350 0.018 0.000 0.259 26 E C 0.272 176.881 176.600 0.015 0.000 1.122 26 E CA -0.276 56.130 56.400 0.011 0.000 0.922 26 E CB 1.512 31.217 29.700 0.007 0.000 1.109 26 E HN 0.862 nan 8.360 nan 0.000 0.442 27 G N 0.074 108.885 108.800 0.019 0.000 2.673 27 G HA2 0.200 4.171 3.960 0.018 0.000 0.292 27 G HA3 0.200 4.171 3.960 0.018 0.000 0.292 27 G C -0.089 174.823 174.900 0.020 0.000 1.450 27 G CA -0.493 44.621 45.100 0.023 0.000 0.837 27 G HN 0.378 nan 8.290 nan 0.000 0.505 28 E N -0.886 119.326 120.200 0.019 0.000 2.285 28 E HA 0.056 4.417 4.350 0.018 0.000 0.194 28 E C 1.138 177.747 176.600 0.016 0.000 0.997 28 E CA 1.252 57.661 56.400 0.015 0.000 0.845 28 E CB 0.285 29.992 29.700 0.012 0.000 0.782 28 E HN 0.602 nan 8.360 nan 0.000 0.491 29 T N -3.781 110.786 114.554 0.022 0.000 2.864 29 T HA 0.253 4.614 4.350 0.018 0.000 0.299 29 T C -2.546 172.173 174.700 0.031 0.000 1.166 29 T CA -1.930 60.183 62.100 0.021 0.000 1.007 29 T CB 1.947 70.825 68.868 0.018 0.000 1.219 29 T HN -0.374 nan 8.240 nan 0.000 0.506 30 P HA -0.011 nan 4.420 nan 0.000 0.215 30 P C 1.586 178.924 177.300 0.063 0.000 1.153 30 P CA 0.329 63.449 63.100 0.034 0.000 0.853 30 P CB 0.044 31.747 31.700 0.005 0.000 0.788 31 L N -0.558 120.692 121.223 0.044 0.000 2.156 31 L HA -0.044 4.306 4.340 0.018 0.000 0.208 31 L C 1.743 178.691 176.870 0.130 0.000 1.095 31 L CA 1.822 56.708 54.840 0.076 0.000 0.770 31 L CB -1.190 40.887 42.059 0.029 0.000 0.914 31 L HN -0.076 nan 8.230 nan 0.000 0.439 32 N N -0.361 118.388 118.700 0.082 0.000 2.270 32 N HA -0.070 4.681 4.740 0.018 0.000 0.181 32 N C 1.755 177.309 175.510 0.073 0.000 1.016 32 N CA 1.202 54.293 53.050 0.069 0.000 0.870 32 N CB -0.042 38.469 38.487 0.041 0.000 0.979 32 N HN 0.457 nan 8.380 nan 0.000 0.431 33 A N 0.646 123.517 122.820 0.086 0.000 1.898 33 A HA -0.095 4.236 4.320 0.018 0.000 0.216 33 A C 2.026 179.674 177.584 0.106 0.000 1.181 33 A CA 0.688 52.771 52.037 0.077 0.000 0.620 33 A CB -0.793 18.251 19.000 0.073 0.000 0.819 33 A HN 0.256 nan 8.150 nan 0.000 0.442 34 F N 1.185 121.133 119.950 -0.003 0.000 2.102 34 F HA -0.171 4.349 4.527 -0.011 0.000 0.298 34 F C 1.910 177.707 175.800 -0.004 0.000 1.105 34 F CA 2.095 60.093 58.000 -0.003 0.000 1.239 34 F CB -0.314 38.684 39.000 -0.004 0.000 0.991 34 F HN 0.341 nan 8.300 nan 0.000 0.474 35 D N -0.175 120.287 120.400 0.103 0.000 2.104 35 D HA -0.152 4.499 4.640 0.018 0.000 0.194 35 D C 2.465 178.720 176.300 -0.076 0.000 0.994 35 D CA 1.722 55.721 54.000 -0.002 0.000 0.830 35 D CB -0.904 39.933 40.800 0.062 0.000 0.959 35 D HN 0.355 nan 8.370 nan 0.000 0.452 36 G N -0.009 108.768 108.800 -0.038 0.000 2.418 36 G HA2 -0.178 3.793 3.960 0.018 0.000 0.217 36 G HA3 -0.178 3.793 3.960 0.018 0.000 0.217 36 G C 1.719 176.569 174.900 -0.084 0.000 1.158 36 G CA 1.247 46.320 45.100 -0.045 0.000 0.771 36 G HN 0.446 nan 8.290 nan 0.000 0.545 37 A N 0.605 123.351 122.820 -0.123 0.000 1.930 37 A HA 0.119 4.450 4.320 0.018 0.000 0.217 37 A C 2.419 179.882 177.584 -0.203 0.000 1.175 37 A CA 1.175 53.122 52.037 -0.151 0.000 0.627 37 A CB -0.328 18.574 19.000 -0.163 0.000 0.815 37 A HN 0.347 nan 8.150 nan 0.000 0.443 38 L N -0.826 120.216 121.223 -0.302 0.000 2.056 38 L HA -0.161 4.190 4.340 0.018 0.000 0.207 38 L C 2.557 179.339 176.870 -0.147 0.000 1.078 38 L CA 1.082 55.762 54.840 -0.267 0.000 0.749 38 L CB -0.804 41.062 42.059 -0.322 0.000 0.901 38 L HN 0.358 nan 8.230 nan 0.000 0.433 39 L N -0.028 121.126 121.223 -0.116 0.000 2.046 39 L HA -0.238 4.113 4.340 0.018 0.000 0.208 39 L C 2.525 179.358 176.870 -0.062 0.000 1.077 39 L CA 1.398 56.195 54.840 -0.072 0.000 0.747 39 L CB -0.675 41.352 42.059 -0.053 0.000 0.896 39 L HN 0.432 nan 8.230 nan 0.000 0.432 40 N N 0.305 118.965 118.700 -0.068 0.000 2.244 40 N HA -0.161 4.590 4.740 0.018 0.000 0.183 40 N C 1.694 177.171 175.510 -0.054 0.000 1.016 40 N CA 1.200 54.218 53.050 -0.053 0.000 0.866 40 N CB 0.173 38.629 38.487 -0.051 0.000 0.980 40 N HN 0.324 nan 8.380 nan 0.000 0.430 41 A N -0.035 122.742 122.820 -0.072 0.000 2.167 41 A HA 0.254 4.585 4.320 0.018 0.000 0.214 41 A C 1.436 178.988 177.584 -0.053 0.000 1.151 41 A CA 1.047 53.045 52.037 -0.064 0.000 0.735 41 A CB -0.384 18.565 19.000 -0.084 0.000 0.802 41 A HN 0.462 nan 8.150 nan 0.000 0.467 42 G N -0.459 108.310 108.800 -0.053 0.000 2.132 42 G HA2 -0.226 3.745 3.960 0.018 0.000 0.234 42 G HA3 -0.226 3.745 3.960 0.018 0.000 0.234 42 G C 0.412 175.287 174.900 -0.043 0.000 0.989 42 G CA 0.341 45.416 45.100 -0.042 0.000 0.676 42 G HN 1.353 nan 8.290 nan 0.000 0.522 43 I N -3.368 117.168 120.570 -0.057 0.000 3.426 43 I HA 0.567 4.748 4.170 0.018 0.000 0.329 43 I C 1.341 177.422 176.117 -0.061 0.000 1.553 43 I CA 0.088 61.356 61.300 -0.053 0.000 1.019 43 I CB 0.296 38.264 38.000 -0.053 0.000 1.376 43 I HN 0.017 nan 8.210 nan 0.000 0.525 44 G N 1.368 110.131 108.800 -0.061 0.000 2.572 44 G HA2 -0.060 3.910 3.960 0.018 0.000 0.216 44 G HA3 -0.060 3.910 3.960 0.018 0.000 0.216 44 G C 0.720 175.602 174.900 -0.031 0.000 1.133 44 G CA 0.254 45.319 45.100 -0.058 0.000 0.791 44 G HN 0.563 nan 8.290 nan 0.000 0.538 45 N N -0.404 118.281 118.700 -0.024 0.000 2.321 45 N HA 0.310 5.061 4.740 0.018 0.000 0.242 45 N C -0.443 175.061 175.510 -0.010 0.000 1.141 45 N CA -0.358 52.684 53.050 -0.013 0.000 0.864 45 N CB 1.475 39.955 38.487 -0.012 0.000 1.100 45 N HN 0.246 nan 8.380 nan 0.000 0.510 46 V N -3.013 116.894 119.914 -0.011 0.000 3.074 46 V HA 0.526 4.657 4.120 0.018 0.000 0.314 46 V C -0.793 175.302 176.094 0.002 0.000 1.117 46 V CA -1.205 61.090 62.300 -0.007 0.000 1.014 46 V CB 2.025 33.841 31.823 -0.012 0.000 1.057 46 V HN -0.009 nan 8.190 nan 0.000 0.438 47 N N 2.508 121.210 118.700 0.002 0.000 2.414 47 N HA 0.463 5.213 4.740 0.018 0.000 0.256 47 N C -0.772 174.745 175.510 0.012 0.000 1.029 47 N CA -0.140 52.917 53.050 0.011 0.000 0.948 47 N CB 1.506 39.994 38.487 0.000 0.000 1.102 47 N HN 0.659 nan 8.380 nan 0.000 0.496 48 L N 3.528 124.771 121.223 0.033 0.000 2.281 48 L HA 0.418 4.768 4.340 0.018 0.000 0.285 48 L C 0.500 177.389 176.870 0.030 0.000 1.074 48 L CA -0.333 54.529 54.840 0.036 0.000 0.817 48 L CB 0.740 42.841 42.059 0.069 0.000 1.168 48 L HN 0.312 nan 8.230 nan 0.000 0.434 49 I N 4.425 125.003 120.570 0.014 0.000 2.307 49 I HA 0.248 4.428 4.170 0.018 0.000 0.287 49 I C 0.530 176.654 176.117 0.012 0.000 1.054 49 I CA -0.433 60.871 61.300 0.006 0.000 1.218 49 I CB 0.913 38.907 38.000 -0.010 0.000 1.398 49 I HN 0.596 nan 8.210 nan 0.000 0.475 50 R N 7.351 127.862 120.500 0.018 0.000 2.449 50 R HA 0.272 4.622 4.340 0.018 0.000 0.296 50 R C -0.261 176.046 176.300 0.012 0.000 1.047 50 R CA -0.101 56.012 56.100 0.021 0.000 1.018 50 R CB 0.418 30.732 30.300 0.022 0.000 0.962 50 R HN 0.635 nan 8.270 nan 0.000 0.428 51 I N 1.191 121.769 120.570 0.012 0.000 2.498 51 I HA 0.523 4.703 4.170 0.018 0.000 0.301 51 I C -0.279 175.843 176.117 0.009 0.000 0.984 51 I CA -0.641 60.664 61.300 0.008 0.000 1.204 51 I CB 2.057 40.062 38.000 0.007 0.000 1.362 51 I HN 0.621 nan 8.210 nan 0.000 0.471 52 S N 0.000 115.704 115.700 0.007 0.000 0.000 52 S HA 0.000 4.481 4.470 0.018 0.000 0.000 52 S CA 0.000 58.204 58.200 0.006 0.000 0.000 52 S CB 0.000 63.203 63.200 0.004 0.000 0.000 52 S HN 0.000 nan 8.310 nan 0.000 0.000