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 2hdn_1_A DATA FIRST_RESID 8 DATA SEQUENCE TKPHVNVGTI GHVDHGKTTL TAAITTVLAK TYG 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.707 174.700 0.012 0.000 1.109 8 T CA 0.000 62.106 62.100 0.010 0.000 1.349 8 T CB 0.000 68.876 68.868 0.013 0.000 0.612 9 K N 2.256 122.664 120.400 0.013 0.000 2.485 9 K HA 0.331 4.651 4.320 0.000 0.000 0.277 9 K C -2.126 174.492 176.600 0.031 0.000 0.990 9 K CA -0.973 55.320 56.287 0.011 0.000 0.994 9 K CB 0.032 32.533 32.500 0.001 0.000 0.906 9 K HN 0.293 nan 8.250 nan 0.000 0.488 10 P HA 0.003 nan 4.420 nan 0.000 0.272 10 P C -0.970 176.374 177.300 0.073 0.000 1.223 10 P CA -0.040 63.087 63.100 0.045 0.000 0.784 10 P CB 0.495 32.207 31.700 0.020 0.000 0.923 11 H N 1.460 120.525 119.070 -0.008 0.000 2.505 11 H HA 0.456 5.012 4.556 0.000 0.000 0.338 11 H C -1.408 173.917 175.328 -0.005 0.000 1.057 11 H CA -0.499 55.546 56.048 -0.006 0.000 1.202 11 H CB 0.966 30.725 29.762 -0.004 0.000 1.466 11 H HN 0.023 nan 8.280 nan 0.000 0.499 12 V N 5.517 125.372 119.914 -0.098 0.000 2.604 12 V HA 0.241 4.361 4.120 0.000 0.000 0.305 12 V C -0.047 176.018 176.094 -0.050 0.000 1.043 12 V CA -1.118 61.174 62.300 -0.013 0.000 0.888 12 V CB 1.943 33.746 31.823 -0.034 0.000 0.995 12 V HN 0.743 nan 8.190 nan 0.000 0.429 13 N N 2.971 121.697 118.700 0.044 0.000 2.419 13 N HA 0.668 5.408 4.740 0.000 0.000 0.277 13 N C -0.397 175.121 175.510 0.013 0.000 1.006 13 N CA -0.117 52.956 53.050 0.039 0.000 0.923 13 N CB 2.441 40.978 38.487 0.082 0.000 1.140 13 N HN 0.666 nan 8.380 nan 0.000 0.488 14 V N -1.157 118.757 119.914 -0.001 0.000 3.105 14 V HA 1.053 5.173 4.120 0.000 0.000 0.311 14 V C 0.214 176.310 176.094 0.004 0.000 1.287 14 V CA -0.850 61.451 62.300 0.001 0.000 1.066 14 V CB 1.628 33.446 31.823 -0.007 0.000 1.105 14 V HN 0.683 nan 8.190 nan 0.000 0.462 15 G N -0.334 108.469 108.800 0.005 0.000 2.466 15 G HA2 0.615 4.575 3.960 0.000 0.000 0.291 15 G HA3 0.615 4.575 3.960 0.000 0.000 0.291 15 G C -0.854 174.051 174.900 0.009 0.000 1.460 15 G CA 0.032 45.136 45.100 0.007 0.000 0.791 15 G HN 1.509 nan 8.290 nan 0.000 0.505 16 T N -0.662 113.898 114.554 0.010 0.000 2.771 16 T HA 0.701 5.051 4.350 0.000 0.000 0.281 16 T C 0.440 175.147 174.700 0.011 0.000 0.982 16 T CA -0.537 61.571 62.100 0.014 0.000 0.978 16 T CB 1.072 69.950 68.868 0.017 0.000 0.930 16 T HN 1.065 nan 8.240 nan 0.000 0.447 17 I N -0.617 119.962 120.570 0.014 0.000 3.133 17 I HA 0.997 5.167 4.170 0.000 0.000 0.311 17 I C 0.264 176.391 176.117 0.017 0.000 1.072 17 I CA -1.250 60.055 61.300 0.008 0.000 1.015 17 I CB 1.830 39.834 38.000 0.007 0.000 1.233 17 I HN 1.072 nan 8.210 nan 0.000 0.473 18 G N 0.534 109.336 108.800 0.003 0.000 2.340 18 G HA2 0.059 4.019 3.960 0.000 0.000 0.527 18 G HA3 0.059 4.019 3.960 0.000 0.000 0.527 18 G C -1.573 173.294 174.900 -0.054 0.000 1.381 18 G CA -0.882 44.226 45.100 0.013 0.000 1.001 18 G HN 1.162 nan 8.290 nan 0.000 0.626 19 H N -0.955 117.969 119.070 -0.243 0.000 2.852 19 H HA 0.423 4.979 4.556 0.000 0.000 0.362 19 H C 1.223 176.360 175.328 -0.319 0.000 1.122 19 H CA 1.040 56.851 56.048 -0.395 0.000 1.419 19 H CB 1.244 30.536 29.762 -0.782 0.000 1.401 19 H HN 0.975 nan 8.280 nan 0.000 0.609 20 V N 3.353 122.962 119.914 -0.509 0.000 2.872 20 V HA -0.032 4.088 4.120 0.000 0.000 0.307 20 V C 0.344 176.465 176.094 0.044 0.000 1.072 20 V CA 0.686 62.874 62.300 -0.187 0.000 1.148 20 V CB 0.302 31.997 31.823 -0.213 0.000 0.954 20 V HN 1.185 nan 8.190 nan 0.000 0.490 21 D N 1.969 122.416 120.400 0.079 0.000 3.059 21 D HA -0.220 4.420 4.640 0.000 0.000 0.213 21 D C 0.917 177.368 176.300 0.252 0.000 1.144 21 D CA 1.850 55.938 54.000 0.146 0.000 0.975 21 D CB -1.487 39.395 40.800 0.136 0.000 1.125 21 D HN 0.955 nan 8.370 nan 0.000 0.412 22 H N -1.318 117.794 119.070 0.070 0.000 2.551 22 H HA 0.261 4.817 4.556 0.000 0.000 0.266 22 H C 1.912 177.260 175.328 0.034 0.000 0.977 22 H CA 0.652 56.734 56.048 0.057 0.000 1.163 22 H CB 0.501 30.309 29.762 0.075 0.000 1.381 22 H HN 0.343 nan 8.280 nan 0.000 0.581 23 G N 0.863 109.746 108.800 0.137 0.000 2.183 23 G HA2 -0.219 3.741 3.960 0.000 0.000 0.168 23 G HA3 -0.219 3.741 3.960 0.000 0.000 0.168 23 G C 1.023 175.958 174.900 0.058 0.000 1.008 23 G CA 0.107 45.251 45.100 0.073 0.000 0.677 23 G HN 0.259 nan 8.290 nan 0.000 0.498 24 K N 0.015 120.454 120.400 0.064 0.000 2.059 24 K HA -0.133 4.187 4.320 0.000 0.000 0.212 24 K C 2.473 179.090 176.600 0.027 0.000 1.050 24 K CA 2.132 58.444 56.287 0.041 0.000 0.927 24 K CB -0.310 32.209 32.500 0.031 0.000 0.714 24 K HN 0.382 nan 8.250 nan 0.000 0.447 25 T N 0.112 114.681 114.554 0.024 0.000 2.942 25 T HA -0.071 4.279 4.350 0.000 0.000 0.265 25 T C 1.961 176.670 174.700 0.016 0.000 1.062 25 T CA 1.326 63.436 62.100 0.017 0.000 1.139 25 T CB -0.192 68.684 68.868 0.013 0.000 0.883 25 T HN 0.223 nan 8.240 nan 0.000 0.468 26 T N 2.382 116.947 114.554 0.019 0.000 2.777 26 T HA -0.004 4.346 4.350 0.000 0.000 0.266 26 T C 1.880 176.589 174.700 0.014 0.000 1.040 26 T CA 0.740 62.849 62.100 0.015 0.000 1.141 26 T CB -0.404 68.474 68.868 0.017 0.000 0.868 26 T HN 0.129 nan 8.240 nan 0.000 0.444 27 L N 1.117 122.351 121.223 0.018 0.000 2.046 27 L HA -0.074 4.266 4.340 0.000 0.000 0.208 27 L C 2.433 179.312 176.870 0.014 0.000 1.077 27 L CA 1.887 56.737 54.840 0.016 0.000 0.747 27 L CB -1.266 40.805 42.059 0.021 0.000 0.896 27 L HN 0.181 nan 8.230 nan 0.000 0.432 28 T N -0.014 114.549 114.554 0.014 0.000 2.684 28 T HA -0.188 4.162 4.350 0.000 0.000 0.267 28 T C 1.920 176.626 174.700 0.010 0.000 1.036 28 T CA 1.523 63.630 62.100 0.011 0.000 1.148 28 T CB -0.588 68.287 68.868 0.011 0.000 0.863 28 T HN 0.556 nan 8.240 nan 0.000 0.436 29 A N 1.510 124.335 122.820 0.009 0.000 1.883 29 A HA 0.091 4.411 4.320 0.000 0.000 0.217 29 A C 2.670 180.258 177.584 0.006 0.000 1.186 29 A CA 2.009 54.050 52.037 0.007 0.000 0.624 29 A CB -1.224 17.780 19.000 0.006 0.000 0.822 29 A HN 0.516 nan 8.150 nan 0.000 0.444 30 A N -0.005 122.818 122.820 0.006 0.000 1.883 30 A HA -0.142 4.178 4.320 0.000 0.000 0.217 30 A C 2.144 179.732 177.584 0.006 0.000 1.186 30 A CA 1.651 53.690 52.037 0.004 0.000 0.624 30 A CB -0.681 18.322 19.000 0.004 0.000 0.822 30 A HN 0.523 nan 8.150 nan 0.000 0.444 31 I N -1.197 119.379 120.570 0.011 0.000 2.127 31 I HA -0.258 3.912 4.170 0.000 0.000 0.241 31 I C 2.716 178.844 176.117 0.018 0.000 1.075 31 I CA 1.911 63.221 61.300 0.017 0.000 1.334 31 I CB -0.790 37.220 38.000 0.017 0.000 1.040 31 I HN 0.283 nan 8.210 nan 0.000 0.405 32 T N 0.103 114.665 114.554 0.014 0.000 2.665 32 T HA -0.208 4.143 4.350 0.000 0.000 0.268 32 T C 1.846 176.553 174.700 0.012 0.000 1.035 32 T CA 2.295 64.404 62.100 0.014 0.000 1.151 32 T CB -0.202 68.672 68.868 0.010 0.000 0.862 32 T HN 0.403 nan 8.240 nan 0.000 0.438 33 T N 1.302 115.858 114.554 0.005 0.000 2.612 33 T HA -0.063 4.287 4.350 0.000 0.000 0.259 33 T C 2.061 176.754 174.700 -0.012 0.000 1.065 33 T CA 1.378 63.477 62.100 -0.003 0.000 1.167 33 T CB -0.688 68.177 68.868 -0.005 0.000 0.863 33 T HN 0.147 nan 8.240 nan 0.000 0.407 34 V N 1.812 121.715 119.914 -0.017 0.000 2.370 34 V HA -0.179 3.941 4.120 0.000 0.000 0.252 34 V C 2.511 178.572 176.094 -0.055 0.000 1.068 34 V CA 1.563 63.840 62.300 -0.039 0.000 1.061 34 V CB -0.766 31.038 31.823 -0.033 0.000 0.656 34 V HN 0.412 nan 8.190 nan 0.000 0.455 35 L N -0.453 120.770 121.223 0.001 0.000 2.027 35 L HA -0.135 4.205 4.340 0.000 0.000 0.206 35 L C 2.736 179.636 176.870 0.050 0.000 1.074 35 L CA 1.575 56.451 54.840 0.061 0.000 0.745 35 L CB -0.786 41.349 42.059 0.126 0.000 0.898 35 L HN 0.382 nan 8.230 nan 0.000 0.433 36 A N 0.265 123.103 122.820 0.030 0.000 1.877 36 A HA -0.267 4.053 4.320 0.000 0.000 0.216 36 A C 2.368 179.948 177.584 -0.007 0.000 1.186 36 A CA 2.003 54.056 52.037 0.027 0.000 0.620 36 A CB -0.505 18.505 19.000 0.017 0.000 0.822 36 A HN 0.341 nan 8.150 nan 0.000 0.443 37 K N -1.038 119.341 120.400 -0.036 0.000 2.113 37 K HA -0.163 4.157 4.320 0.000 0.000 0.208 37 K C 1.684 178.220 176.600 -0.107 0.000 1.047 37 K CA 1.993 58.245 56.287 -0.058 0.000 0.928 37 K CB -0.240 32.225 32.500 -0.059 0.000 0.716 37 K HN 0.451 nan 8.250 nan 0.000 0.446 38 T N -0.800 113.635 114.554 -0.198 0.000 3.031 38 T HA 0.018 4.368 4.350 0.000 0.000 0.254 38 T C 0.378 174.834 174.700 -0.407 0.000 1.060 38 T CA 0.649 62.510 62.100 -0.399 0.000 1.135 38 T CB 0.024 68.472 68.868 -0.701 0.000 0.896 38 T HN 0.241 nan 8.240 nan 0.000 0.472 39 Y N 0.600 120.897 120.300 -0.004 0.000 2.588 39 Y HA 0.596 5.146 4.550 0.000 0.000 0.247 39 Y C 1.041 176.939 175.900 -0.003 0.000 1.157 39 Y CA -0.917 57.181 58.100 -0.004 0.000 1.215 39 Y CB 0.875 39.332 38.460 -0.005 0.000 1.245 39 Y HN 0.232 nan 8.280 nan 0.000 0.534 40 G N 0.000 108.860 108.800 0.101 0.000 5.446 40 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 40 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 40 G CA 0.000 45.140 45.100 0.066 0.000 0.502 40 G HN 0.000 nan 8.290 nan 0.000 0.925