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 3erm_1_E DATA FIRST_RESID 24 DATA SEQUENCE DAHDQXLELA ELLTDVLIKN VPGLSEKHAE DASIYXAKNR AVFAAAFKNN DATA SEQUENCE ATALSELS 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 24 D HA 0.000 nan 4.640 nan 0.000 0.175 24 D C 0.000 176.227 176.300 -0.121 0.000 2.045 24 D CA 0.000 53.963 54.000 -0.062 0.000 0.868 24 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 25 A N 1.273 124.031 122.820 -0.103 0.000 2.462 25 A HA 0.207 4.527 4.320 -0.000 0.000 0.243 25 A C 1.157 178.678 177.584 -0.104 0.000 1.076 25 A CA 0.133 52.088 52.037 -0.137 0.000 0.773 25 A CB 0.137 19.099 19.000 -0.064 0.000 1.010 25 A HN 0.183 nan 8.150 nan 0.000 0.493 26 H N 1.166 120.235 119.070 -0.002 0.000 2.387 26 H HA -0.119 4.437 4.556 0.000 0.000 0.299 26 H C 1.118 176.443 175.328 -0.004 0.000 1.099 26 H CA 2.001 58.047 56.048 -0.002 0.000 1.315 26 H CB -0.042 29.719 29.762 -0.001 0.000 1.380 26 H HN 0.747 nan 8.280 nan 0.000 0.513 27 D N 0.887 121.357 120.400 0.116 0.000 2.104 27 D HA -0.114 4.526 4.640 -0.000 0.000 0.194 27 D C 1.586 177.908 176.300 0.037 0.000 0.994 27 D CA 0.717 54.754 54.000 0.061 0.000 0.830 27 D CB -0.247 40.575 40.800 0.037 0.000 0.959 27 D HN 0.451 nan 8.370 nan 0.000 0.452 31 E N 1.152 121.356 120.200 0.006 0.000 2.077 31 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 31 E C 2.039 178.633 176.600 -0.010 0.000 0.989 31 E CA 1.815 58.214 56.400 -0.002 0.000 0.800 31 E CB 0.252 29.951 29.700 -0.001 0.000 0.746 31 E HN 0.303 nan 8.360 nan 0.000 0.452 32 L N 1.001 122.216 121.223 -0.012 0.000 2.027 32 L HA -0.073 4.266 4.340 -0.000 0.000 0.206 32 L C 2.336 179.188 176.870 -0.030 0.000 1.074 32 L CA 2.268 57.094 54.840 -0.024 0.000 0.745 32 L CB -0.864 41.180 42.059 -0.025 0.000 0.898 32 L HN 0.153 nan 8.230 nan 0.000 0.433 33 A N -0.794 122.011 122.820 -0.024 0.000 1.917 33 A HA -0.309 4.011 4.320 -0.000 0.000 0.219 33 A C 2.359 179.932 177.584 -0.019 0.000 1.182 33 A CA 2.094 54.117 52.037 -0.024 0.000 0.633 33 A CB -0.823 18.170 19.000 -0.012 0.000 0.819 33 A HN 0.662 nan 8.150 nan 0.000 0.448 34 E N -0.280 119.912 120.200 -0.014 0.000 2.072 34 E HA -0.132 4.217 4.350 -0.000 0.000 0.191 34 E C 1.965 178.556 176.600 -0.016 0.000 0.985 34 E CA 0.975 57.368 56.400 -0.012 0.000 0.801 34 E CB -0.191 29.503 29.700 -0.009 0.000 0.750 34 E HN 0.645 nan 8.360 nan 0.000 0.452 35 L N 0.529 121.740 121.223 -0.020 0.000 2.046 35 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 35 L C 2.547 179.399 176.870 -0.029 0.000 1.077 35 L CA 0.450 55.276 54.840 -0.025 0.000 0.747 35 L CB -0.448 41.594 42.059 -0.029 0.000 0.896 35 L HN 0.247 nan 8.230 nan 0.000 0.432 36 L N -0.214 120.988 121.223 -0.035 0.000 2.012 36 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 36 L C 2.685 179.542 176.870 -0.022 0.000 1.073 36 L CA 2.106 56.923 54.840 -0.038 0.000 0.748 36 L CB -1.604 40.423 42.059 -0.052 0.000 0.891 36 L HN 0.280 nan 8.230 nan 0.000 0.431 37 T N -0.951 113.594 114.554 -0.015 0.000 2.699 37 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 37 T C 1.602 176.299 174.700 -0.005 0.000 1.036 37 T CA 1.719 63.816 62.100 -0.005 0.000 1.147 37 T CB -0.267 68.598 68.868 -0.004 0.000 0.862 37 T HN 0.308 nan 8.240 nan 0.000 0.446 38 D N 0.826 121.220 120.400 -0.010 0.000 2.117 38 D HA -0.097 4.543 4.640 -0.000 0.000 0.198 38 D C 2.280 178.575 176.300 -0.008 0.000 0.982 38 D CA 1.280 55.274 54.000 -0.009 0.000 0.828 38 D CB -0.263 40.530 40.800 -0.011 0.000 0.967 38 D HN 0.330 nan 8.370 nan 0.000 0.464 39 V N -0.872 119.034 119.914 -0.013 0.000 2.515 39 V HA -0.137 3.983 4.120 -0.000 0.000 0.250 39 V C 2.312 178.403 176.094 -0.004 0.000 1.058 39 V CA 1.196 63.488 62.300 -0.012 0.000 1.064 39 V CB -0.789 31.021 31.823 -0.023 0.000 0.675 39 V HN 0.212 nan 8.190 nan 0.000 0.461 40 L N 0.527 121.750 121.223 -0.000 0.000 2.023 40 L HA 0.006 4.346 4.340 -0.000 0.000 0.205 40 L C 2.759 179.637 176.870 0.013 0.000 1.073 40 L CA 2.092 56.938 54.840 0.010 0.000 0.745 40 L CB -0.590 41.478 42.059 0.016 0.000 0.900 40 L HN 0.446 nan 8.230 nan 0.000 0.435 41 I N -2.205 118.371 120.570 0.010 0.000 2.493 41 I HA -0.229 3.941 4.170 -0.000 0.000 0.254 41 I C 2.085 178.206 176.117 0.007 0.000 1.160 41 I CA 1.478 62.784 61.300 0.010 0.000 1.445 41 I CB -0.469 37.535 38.000 0.006 0.000 1.086 41 I HN 0.185 nan 8.210 nan 0.000 0.433 42 K N 0.987 121.389 120.400 0.004 0.000 2.365 42 K HA 0.024 4.344 4.320 -0.000 0.000 0.199 42 K C 1.109 177.713 176.600 0.005 0.000 1.045 42 K CA 0.831 57.120 56.287 0.003 0.000 0.962 42 K CB -0.067 32.432 32.500 -0.001 0.000 0.759 42 K HN 0.514 nan 8.250 nan 0.000 0.469 43 N N -0.211 118.494 118.700 0.008 0.000 2.193 43 N HA 0.039 4.779 4.740 -0.000 0.000 0.210 43 N C -0.827 174.692 175.510 0.015 0.000 1.215 43 N CA 0.218 53.274 53.050 0.011 0.000 0.901 43 N CB 1.615 40.109 38.487 0.010 0.000 1.060 43 N HN -0.161 nan 8.380 nan 0.000 0.508 44 V N 3.685 123.610 119.914 0.017 0.000 2.284 44 V HA 0.353 4.473 4.120 -0.000 0.000 0.274 44 V C -2.345 173.761 176.094 0.020 0.000 1.023 44 V CA -1.578 60.735 62.300 0.021 0.000 0.808 44 V CB 1.209 33.048 31.823 0.027 0.000 1.035 44 V HN -0.111 nan 8.190 nan 0.000 0.445 45 P HA 0.299 nan 4.420 nan 0.000 0.268 45 P C 1.130 178.442 177.300 0.019 0.000 1.204 45 P CA 1.226 64.335 63.100 0.015 0.000 0.768 45 P CB 0.939 32.646 31.700 0.013 0.000 0.842 46 G N 1.635 110.447 108.800 0.019 0.000 2.253 46 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.251 46 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.251 46 G C -0.102 174.819 174.900 0.035 0.000 0.998 46 G CA -0.075 45.039 45.100 0.023 0.000 0.621 46 G HN 0.608 nan 8.290 nan 0.000 0.524 47 L N 3.165 124.411 121.223 0.038 0.000 2.433 47 L HA 0.652 4.992 4.340 -0.000 0.000 0.275 47 L C 1.084 177.983 176.870 0.048 0.000 1.128 47 L CA 0.006 54.882 54.840 0.059 0.000 0.875 47 L CB 0.630 42.721 42.059 0.053 0.000 1.171 47 L HN 0.767 nan 8.230 nan 0.000 0.463 48 S N 2.716 118.450 115.700 0.057 0.000 2.572 48 S HA 0.045 4.515 4.470 -0.000 0.000 0.279 48 S C 1.020 175.607 174.600 -0.023 0.000 1.341 48 S CA 0.357 58.545 58.200 -0.019 0.000 1.043 48 S CB 0.534 63.658 63.200 -0.127 0.000 0.887 48 S HN 0.860 nan 8.310 nan 0.000 0.516 49 E N 1.990 122.167 120.200 -0.038 0.000 2.085 49 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 49 E C 1.987 178.566 176.600 -0.035 0.000 0.994 49 E CA 1.405 57.789 56.400 -0.027 0.000 0.801 49 E CB -0.162 29.522 29.700 -0.027 0.000 0.743 49 E HN 0.799 nan 8.360 nan 0.000 0.453 50 K N -0.082 120.265 120.400 -0.089 0.000 2.009 50 K HA -0.232 4.088 4.320 -0.000 0.000 0.210 50 K C 1.917 178.496 176.600 -0.034 0.000 1.049 50 K CA 2.047 58.275 56.287 -0.099 0.000 0.929 50 K CB -0.339 32.052 32.500 -0.181 0.000 0.714 50 K HN 0.409 nan 8.250 nan 0.000 0.440 51 H N -0.707 118.363 119.070 0.000 0.000 2.422 51 H HA -0.096 4.460 4.556 -0.000 0.000 0.298 51 H C 1.968 177.298 175.328 0.003 0.000 1.098 51 H CA 0.838 56.887 56.048 0.001 0.000 1.315 51 H CB 0.084 29.846 29.762 -0.001 0.000 1.382 51 H HN 0.401 nan 8.280 nan 0.000 0.523 52 A N 0.953 123.836 122.820 0.105 0.000 1.930 52 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 52 A C 2.067 179.677 177.584 0.043 0.000 1.176 52 A CA 1.131 53.205 52.037 0.062 0.000 0.632 52 A CB -0.137 18.885 19.000 0.038 0.000 0.819 52 A HN 0.387 nan 8.150 nan 0.000 0.445 53 E N 0.180 120.401 120.200 0.034 0.000 2.038 53 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 53 E C 1.519 178.145 176.600 0.044 0.000 1.000 53 E CA 1.420 57.836 56.400 0.027 0.000 0.803 53 E CB -0.193 29.516 29.700 0.014 0.000 0.750 53 E HN 0.509 nan 8.360 nan 0.000 0.448 54 D N 0.218 120.659 120.400 0.067 0.000 2.104 54 D HA -0.184 4.456 4.640 -0.000 0.000 0.194 54 D C 1.852 178.206 176.300 0.090 0.000 0.994 54 D CA 1.482 55.531 54.000 0.082 0.000 0.830 54 D CB -0.408 40.455 40.800 0.105 0.000 0.959 54 D HN 0.202 nan 8.370 nan 0.000 0.452 55 A N 0.563 123.429 122.820 0.076 0.000 1.858 55 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 55 A C 2.450 180.065 177.584 0.052 0.000 1.190 55 A CA 2.166 54.246 52.037 0.072 0.000 0.617 55 A CB -0.705 18.323 19.000 0.047 0.000 0.827 55 A HN 0.198 nan 8.150 nan 0.000 0.443 56 S N -0.161 115.549 115.700 0.017 0.000 2.368 56 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 56 S C 1.813 176.396 174.600 -0.028 0.000 1.030 56 S CA 1.481 59.665 58.200 -0.027 0.000 0.999 56 S CB -0.499 62.689 63.200 -0.019 0.000 0.844 56 S HN 0.514 nan 8.310 nan 0.000 0.459 57 I N -0.077 120.504 120.570 0.019 0.000 2.179 57 I HA -0.136 4.034 4.170 -0.000 0.000 0.242 57 I C 1.574 177.708 176.117 0.028 0.000 1.088 57 I CA 0.783 62.097 61.300 0.024 0.000 1.357 57 I CB -0.271 37.758 38.000 0.049 0.000 1.051 57 I HN 0.279 nan 8.210 nan 0.000 0.409 61 K N 0.665 121.016 120.400 -0.082 0.000 2.218 61 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 61 K C 0.013 176.575 176.600 -0.064 0.000 1.046 61 K CA 1.417 57.667 56.287 -0.061 0.000 0.933 61 K CB -0.089 32.370 32.500 -0.067 0.000 0.728 61 K HN 0.435 nan 8.250 nan 0.000 0.454 62 N N 0.316 118.970 118.700 -0.076 0.000 2.610 62 N HA 0.040 4.780 4.740 -0.000 0.000 0.309 62 N C 0.470 176.098 175.510 0.197 0.000 1.536 62 N CA -0.008 53.062 53.050 0.034 0.000 0.954 62 N CB 0.872 39.384 38.487 0.042 0.000 1.310 62 N HN 0.153 nan 8.380 nan 0.000 0.502 63 R N 1.012 121.572 120.500 0.099 0.000 2.083 63 R HA -0.106 4.234 4.340 -0.000 0.000 0.237 63 R C 1.889 178.279 176.300 0.151 0.000 1.137 63 R CA 1.885 58.056 56.100 0.119 0.000 0.951 63 R CB 0.038 30.367 30.300 0.048 0.000 0.851 63 R HN 0.221 nan 8.270 nan 0.000 0.434 64 A N 0.238 123.110 122.820 0.087 0.000 1.877 64 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 64 A C 2.301 179.916 177.584 0.052 0.000 1.186 64 A CA 1.739 53.812 52.037 0.059 0.000 0.620 64 A CB -0.645 18.370 19.000 0.025 0.000 0.822 64 A HN 0.248 nan 8.150 nan 0.000 0.443 65 V N -1.262 118.664 119.914 0.021 0.000 2.343 65 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 65 V C 2.322 178.326 176.094 -0.150 0.000 1.051 65 V CA 2.140 64.380 62.300 -0.099 0.000 1.036 65 V CB -1.008 30.696 31.823 -0.198 0.000 0.654 65 V HN 0.564 nan 8.190 nan 0.000 0.451 66 F N 0.589 120.567 119.950 0.046 0.000 2.186 66 F HA -0.040 4.487 4.527 -0.000 0.000 0.299 66 F C 2.429 178.371 175.800 0.237 0.000 1.090 66 F CA 1.217 59.299 58.000 0.136 0.000 1.307 66 F CB -0.849 38.261 39.000 0.183 0.000 1.019 66 F HN 0.075 nan 8.300 nan 0.000 0.489 67 A N 0.222 123.221 122.820 0.298 0.000 1.883 67 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 67 A C 2.435 180.116 177.584 0.163 0.000 1.186 67 A CA 1.944 54.110 52.037 0.216 0.000 0.624 67 A CB -1.335 17.739 19.000 0.124 0.000 0.822 67 A HN 0.313 nan 8.150 nan 0.000 0.444 68 A N -0.100 122.770 122.820 0.083 0.000 1.858 68 A HA 0.118 4.437 4.320 -0.000 0.000 0.216 68 A C 2.570 180.161 177.584 0.011 0.000 1.190 68 A CA 2.440 54.495 52.037 0.031 0.000 0.617 68 A CB -1.265 17.727 19.000 -0.015 0.000 0.827 68 A HN 1.196 nan 8.150 nan 0.000 0.443 69 A N -1.203 121.584 122.820 -0.056 0.000 1.892 69 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 69 A C 1.859 179.352 177.584 -0.152 0.000 1.188 69 A CA 1.763 53.700 52.037 -0.167 0.000 0.631 69 A CB -0.863 17.937 19.000 -0.332 0.000 0.822 69 A HN 0.496 nan 8.150 nan 0.000 0.447 70 F N -0.586 119.384 119.950 0.033 0.000 2.771 70 F HA 0.062 4.589 4.527 -0.000 0.000 0.299 70 F C 2.140 177.956 175.800 0.025 0.000 1.177 70 F CA 1.270 59.296 58.000 0.044 0.000 1.450 70 F CB 0.091 39.130 39.000 0.066 0.000 1.114 70 F HN 0.181 nan 8.300 nan 0.000 0.587 71 K N -0.916 119.572 120.400 0.147 0.000 2.348 71 K HA 0.018 4.338 4.320 -0.000 0.000 0.194 71 K C 1.364 177.990 176.600 0.044 0.000 1.052 71 K CA 0.562 56.903 56.287 0.091 0.000 1.004 71 K CB 0.346 32.889 32.500 0.072 0.000 0.873 71 K HN 0.214 nan 8.250 nan 0.000 0.523 72 N N -0.094 118.613 118.700 0.012 0.000 2.509 72 N HA -0.130 4.610 4.740 -0.000 0.000 0.288 72 N C -1.317 174.171 175.510 -0.036 0.000 0.940 72 N CA 0.268 53.313 53.050 -0.009 0.000 1.566 72 N CB -0.710 37.776 38.487 -0.001 0.000 2.164 72 N HN 0.023 nan 8.380 nan 0.000 1.294 73 N N 2.722 121.398 118.700 -0.039 0.000 2.892 73 N HA 0.361 5.101 4.740 -0.000 0.000 0.300 73 N C 0.884 176.341 175.510 -0.089 0.000 1.211 73 N CA 0.556 53.573 53.050 -0.055 0.000 1.158 73 N CB 0.755 39.215 38.487 -0.046 0.000 1.455 73 N HN 0.419 nan 8.380 nan 0.000 0.524 74 A N 0.938 123.698 122.820 -0.100 0.000 2.076 74 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 74 A C 2.367 179.884 177.584 -0.112 0.000 1.160 74 A CA 1.738 53.696 52.037 -0.131 0.000 0.653 74 A CB -0.883 18.045 19.000 -0.119 0.000 0.801 74 A HN 0.607 nan 8.150 nan 0.000 0.455 75 T N -0.725 113.780 114.554 -0.082 0.000 2.848 75 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 75 T C 1.757 176.409 174.700 -0.079 0.000 1.081 75 T CA 2.133 64.192 62.100 -0.068 0.000 1.125 75 T CB -0.492 68.346 68.868 -0.049 0.000 0.848 75 T HN 0.647 nan 8.240 nan 0.000 0.503 76 A N 1.064 123.822 122.820 -0.103 0.000 1.898 76 A HA 0.183 4.503 4.320 -0.000 0.000 0.216 76 A C 2.455 179.950 177.584 -0.149 0.000 1.181 76 A CA 1.334 53.299 52.037 -0.119 0.000 0.620 76 A CB -0.747 18.168 19.000 -0.141 0.000 0.819 76 A HN 0.590 nan 8.150 nan 0.000 0.442 77 L N 0.103 121.211 121.223 -0.191 0.000 2.131 77 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 77 L C 2.699 179.511 176.870 -0.097 0.000 1.092 77 L CA 1.360 56.082 54.840 -0.196 0.000 0.759 77 L CB -0.518 41.410 42.059 -0.219 0.000 0.903 77 L HN 0.352 nan 8.230 nan 0.000 0.435 78 S N -0.378 115.276 115.700 -0.078 0.000 2.419 78 S HA -0.191 4.279 4.470 -0.000 0.000 0.235 78 S C 1.724 176.303 174.600 -0.034 0.000 1.019 78 S CA 1.111 59.283 58.200 -0.047 0.000 0.982 78 S CB -0.242 62.932 63.200 -0.043 0.000 0.789 78 S HN 0.480 nan 8.310 nan 0.000 0.490 79 E N 0.933 121.107 120.200 -0.043 0.000 2.110 79 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 79 E C 1.253 177.852 176.600 -0.003 0.000 0.988 79 E CA 0.845 57.229 56.400 -0.027 0.000 0.804 79 E CB -0.242 29.435 29.700 -0.039 0.000 0.745 79 E HN 0.502 nan 8.360 nan 0.000 0.458 80 L N 0.227 121.451 121.223 0.002 0.000 2.629 80 L HA 0.131 4.471 4.340 -0.000 0.000 0.230 80 L C 0.720 177.624 176.870 0.057 0.000 1.151 80 L CA -0.283 54.600 54.840 0.073 0.000 0.924 80 L CB 0.333 42.482 42.059 0.150 0.000 1.137 80 L HN -0.072 nan 8.230 nan 0.000 0.457 81 S N 0.000 115.710 115.700 0.016 0.000 2.498 81 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 81 S CA 0.000 58.202 58.200 0.002 0.000 1.107 81 S CB 0.000 63.200 63.200 0.001 0.000 0.593 81 S HN 0.000 nan 8.310 nan 0.000 0.517