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 2aus_1_D DATA FIRST_RESID 4 DATA SEQUENCE RIRKCPKCGR YTLKETCPVC GEKTKVAHPP RFSPEDPYGE YRRRLKRELL DATA SEQUENCE GIG 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.340 176.300 0.067 0.000 0.893 4 R CA 0.000 56.134 56.100 0.056 0.000 0.921 4 R CB 0.000 30.325 30.300 0.042 0.000 0.687 5 I N 4.238 124.860 120.570 0.087 0.000 2.452 5 I HA 0.131 4.301 4.170 0.000 0.000 0.287 5 I C 0.243 176.440 176.117 0.133 0.000 1.079 5 I CA 0.462 61.828 61.300 0.110 0.000 1.387 5 I CB 0.353 38.416 38.000 0.105 0.000 1.404 5 I HN -0.092 nan 8.210 nan 0.000 0.522 6 R N 5.829 126.407 120.500 0.130 0.000 2.892 6 R HA 0.688 5.028 4.340 0.000 0.000 0.265 6 R C -0.785 175.558 176.300 0.071 0.000 1.025 6 R CA -1.128 55.020 56.100 0.080 0.000 0.982 6 R CB 2.576 32.896 30.300 0.033 0.000 1.185 6 R HN 0.442 nan 8.270 nan 0.000 0.484 7 K N 0.566 120.941 120.400 -0.042 0.000 2.502 7 K HA 0.287 4.607 4.320 0.000 0.000 0.257 7 K C -1.455 175.060 176.600 -0.142 0.000 0.938 7 K CA -0.625 55.549 56.287 -0.189 0.000 0.819 7 K CB 2.449 34.716 32.500 -0.388 0.000 1.333 7 K HN 0.654 nan 8.250 nan 0.000 0.434 8 C N 5.122 124.332 119.300 -0.150 0.000 2.415 8 C HA 0.382 4.843 4.460 0.000 0.000 0.369 8 C C -1.373 173.553 174.990 -0.107 0.000 1.279 8 C CA -1.976 56.982 59.018 -0.101 0.000 1.886 8 C CB 0.196 27.889 27.740 -0.078 0.000 2.468 8 C HN 0.679 nan 8.230 nan 0.000 0.553 9 P HA -0.128 nan 4.420 nan 0.000 0.220 9 P C 0.965 178.227 177.300 -0.063 0.000 1.144 9 P CA 1.412 64.470 63.100 -0.070 0.000 0.800 9 P CB 0.117 31.785 31.700 -0.053 0.000 0.772 10 K N -0.314 120.051 120.400 -0.059 0.000 2.074 10 K HA 0.003 4.324 4.320 0.000 0.000 0.214 10 K C 2.124 178.692 176.600 -0.053 0.000 1.029 10 K CA 1.484 57.743 56.287 -0.048 0.000 0.966 10 K CB -1.593 30.884 32.500 -0.038 0.000 0.945 10 K HN 0.217 nan 8.250 nan 0.000 0.453 11 C N 0.529 119.797 119.300 -0.053 0.000 2.491 11 C HA 0.285 4.745 4.460 0.000 0.000 0.277 11 C C 1.469 176.412 174.990 -0.077 0.000 1.455 11 C CA -0.135 58.852 59.018 -0.052 0.000 1.758 11 C CB -1.502 26.215 27.740 -0.039 0.000 1.745 11 C HN 0.723 nan 8.230 nan 0.000 0.558 12 G N 0.916 109.647 108.800 -0.115 0.000 2.179 12 G HA2 -0.315 3.646 3.960 0.000 0.000 0.257 12 G HA3 -0.315 3.646 3.960 0.000 0.000 0.257 12 G C 0.114 174.845 174.900 -0.281 0.000 1.010 12 G CA 0.466 45.449 45.100 -0.195 0.000 0.736 12 G HN 0.954 nan 8.290 nan 0.000 0.513 13 R N -0.206 120.183 120.500 -0.186 0.000 2.537 13 R HA 0.472 4.812 4.340 0.000 0.000 0.280 13 R C -0.247 175.936 176.300 -0.196 0.000 1.058 13 R CA -0.434 55.587 56.100 -0.132 0.000 1.057 13 R CB -0.041 30.228 30.300 -0.052 0.000 0.973 13 R HN 0.192 nan 8.270 nan 0.000 0.438 14 Y N 2.586 122.887 120.300 0.001 0.000 2.308 14 Y HA 0.441 4.991 4.550 0.000 0.000 0.329 14 Y C 0.815 176.717 175.900 0.003 0.000 1.111 14 Y CA 0.416 58.518 58.100 0.003 0.000 1.179 14 Y CB 1.884 40.347 38.460 0.007 0.000 1.201 14 Y HN 0.756 nan 8.280 nan 0.000 0.483 15 T N 2.528 117.177 114.554 0.158 0.000 2.769 15 T HA 0.384 4.734 4.350 0.000 0.000 0.306 15 T C -0.117 174.630 174.700 0.079 0.000 1.400 15 T CA -0.605 61.549 62.100 0.090 0.000 1.007 15 T CB 0.633 69.528 68.868 0.045 0.000 1.392 15 T HN 0.592 nan 8.240 nan 0.000 0.500 16 L N 0.682 121.938 121.223 0.054 0.000 2.556 16 L HA 0.388 4.728 4.340 0.000 0.000 0.226 16 L C 1.058 177.946 176.870 0.031 0.000 1.089 16 L CA -0.051 54.815 54.840 0.044 0.000 0.864 16 L CB -0.031 42.049 42.059 0.035 0.000 1.067 16 L HN 0.418 nan 8.230 nan 0.000 0.477 17 K N 0.546 120.961 120.400 0.025 0.000 2.258 17 K HA 0.025 4.345 4.320 0.000 0.000 0.264 17 K C 0.742 177.348 176.600 0.010 0.000 1.007 17 K CA -0.410 55.886 56.287 0.016 0.000 0.941 17 K CB 0.919 33.426 32.500 0.012 0.000 0.966 17 K HN -0.125 nan 8.250 nan 0.000 0.480 18 E N 0.648 120.852 120.200 0.006 0.000 2.216 18 E HA -0.037 4.313 4.350 0.000 0.000 0.192 18 E C -0.002 176.596 176.600 -0.004 0.000 0.988 18 E CA 0.973 57.373 56.400 0.001 0.000 0.834 18 E CB 0.297 29.997 29.700 0.001 0.000 0.772 18 E HN 0.492 nan 8.360 nan 0.000 0.479 19 T N 0.412 114.964 114.554 -0.003 0.000 2.792 19 T HA 0.161 4.511 4.350 0.000 0.000 0.280 19 T C -0.321 174.375 174.700 -0.007 0.000 0.990 19 T CA -0.597 61.499 62.100 -0.007 0.000 0.960 19 T CB 1.837 70.702 68.868 -0.005 0.000 0.939 19 T HN 0.113 nan 8.240 nan 0.000 0.439 20 C N 7.409 126.702 119.300 -0.012 0.000 2.538 20 C HA 0.136 4.596 4.460 0.000 0.000 0.408 20 C C -0.303 174.682 174.990 -0.008 0.000 1.421 20 C CA -1.296 57.714 59.018 -0.014 0.000 1.642 20 C CB 0.063 27.789 27.740 -0.023 0.000 2.553 20 C HN 0.686 nan 8.230 nan 0.000 0.604 21 P HA -0.088 nan 4.420 nan 0.000 0.220 21 P C 1.197 178.496 177.300 -0.002 0.000 1.152 21 P CA 2.208 65.308 63.100 -0.000 0.000 0.812 21 P CB -0.195 31.509 31.700 0.005 0.000 0.792 22 V N -2.747 117.165 119.914 -0.005 0.000 3.354 22 V HA 0.057 4.177 4.120 0.000 0.000 0.258 22 V C 2.384 178.472 176.094 -0.009 0.000 1.159 22 V CA 1.088 63.385 62.300 -0.006 0.000 1.125 22 V CB -1.194 30.625 31.823 -0.005 0.000 0.774 22 V HN 0.284 nan 8.190 nan 0.000 0.464 23 C N 0.460 119.753 119.300 -0.012 0.000 2.735 23 C HA 0.699 5.159 4.460 0.000 0.000 0.444 23 C C 1.613 176.595 174.990 -0.013 0.000 1.331 23 C CA 0.593 59.602 59.018 -0.014 0.000 2.225 23 C CB 0.068 27.796 27.740 -0.020 0.000 2.917 23 C HN 1.639 nan 8.230 nan 0.000 0.567 24 G N 1.891 110.684 108.800 -0.012 0.000 2.756 24 G HA2 0.028 3.988 3.960 0.000 0.000 0.272 24 G HA3 0.028 3.988 3.960 0.000 0.000 0.272 24 G C -0.598 174.295 174.900 -0.013 0.000 1.128 24 G CA 0.572 45.666 45.100 -0.011 0.000 1.145 24 G HN 1.081 nan 8.290 nan 0.000 0.545 25 E N -0.292 119.899 120.200 -0.015 0.000 2.390 25 E HA 0.425 4.775 4.350 0.000 0.000 0.280 25 E C -0.093 176.496 176.600 -0.019 0.000 0.992 25 E CA -1.095 55.294 56.400 -0.018 0.000 0.790 25 E CB 1.090 30.777 29.700 -0.022 0.000 1.248 25 E HN 0.294 nan 8.360 nan 0.000 0.447 26 K N 2.493 122.882 120.400 -0.018 0.000 2.419 26 K HA 0.063 4.383 4.320 0.000 0.000 0.282 26 K C -0.138 176.447 176.600 -0.025 0.000 1.056 26 K CA 0.295 56.571 56.287 -0.019 0.000 1.035 26 K CB 0.216 32.706 32.500 -0.017 0.000 0.921 26 K HN 0.550 nan 8.250 nan 0.000 0.472 27 T N 1.486 116.025 114.554 -0.025 0.000 2.849 27 T HA 0.285 4.636 4.350 0.000 0.000 0.284 27 T C -0.189 174.490 174.700 -0.035 0.000 1.004 27 T CA -0.749 61.331 62.100 -0.034 0.000 1.021 27 T CB 1.407 70.259 68.868 -0.026 0.000 1.013 27 T HN 0.470 nan 8.240 nan 0.000 0.527 28 K N 0.760 121.131 120.400 -0.049 0.000 2.395 28 K HA 0.538 4.858 4.320 0.000 0.000 0.247 28 K C -0.531 176.028 176.600 -0.069 0.000 0.973 28 K CA -1.133 55.119 56.287 -0.058 0.000 0.828 28 K CB 1.689 34.148 32.500 -0.068 0.000 1.272 28 K HN 0.800 nan 8.250 nan 0.000 0.439 29 V N 1.321 121.172 119.914 -0.103 0.000 2.584 29 V HA 0.211 4.331 4.120 0.000 0.000 0.303 29 V C 0.563 176.565 176.094 -0.153 0.000 1.035 29 V CA 0.304 62.517 62.300 -0.145 0.000 1.172 29 V CB -0.049 31.582 31.823 -0.320 0.000 0.896 29 V HN 0.754 nan 8.190 nan 0.000 0.486 30 A N 4.918 127.744 122.820 0.011 0.000 2.958 30 A HA 0.481 4.801 4.320 0.000 0.000 0.247 30 A C 0.418 178.118 177.584 0.193 0.000 1.679 30 A CA 0.457 52.576 52.037 0.136 0.000 1.345 30 A CB -1.597 17.628 19.000 0.376 0.000 1.013 30 A HN 1.887 nan 8.150 nan 0.000 0.641 31 H N -2.007 117.112 119.070 0.082 0.000 3.112 31 H HA 0.608 5.164 4.556 0.000 0.000 0.347 31 H C -3.332 172.027 175.328 0.052 0.000 1.188 31 H CA -1.809 54.279 56.048 0.067 0.000 1.240 31 H CB 0.205 30.001 29.762 0.056 0.000 1.920 31 H HN 0.084 nan 8.280 nan 0.000 0.535 32 P HA 0.218 nan 4.420 nan 0.000 0.272 32 P C -2.418 175.030 177.300 0.246 0.000 1.223 32 P CA -1.025 62.172 63.100 0.162 0.000 0.784 32 P CB 0.078 31.850 31.700 0.120 0.000 0.923 33 P HA 0.074 nan 4.420 nan 0.000 0.268 33 P C 0.256 177.673 177.300 0.196 0.000 1.208 33 P CA 0.157 63.356 63.100 0.165 0.000 0.777 33 P CB 0.324 32.094 31.700 0.118 0.000 0.875 34 R N 1.605 122.211 120.500 0.177 0.000 2.679 34 R HA 0.204 4.544 4.340 0.000 0.000 0.268 34 R C -0.065 176.356 176.300 0.200 0.000 1.044 34 R CA 0.174 56.369 56.100 0.158 0.000 1.105 34 R CB -0.307 30.056 30.300 0.106 0.000 0.989 34 R HN 0.453 nan 8.270 nan 0.000 0.447 35 F N 0.051 120.029 119.950 0.046 0.000 2.458 35 F HA 0.376 4.903 4.527 0.000 0.000 0.330 35 F C -0.133 175.689 175.800 0.037 0.000 1.082 35 F CA -0.428 57.597 58.000 0.042 0.000 0.995 35 F CB 1.760 40.781 39.000 0.034 0.000 1.170 35 F HN 0.393 nan 8.300 nan 0.000 0.478 36 S N 5.575 120.754 115.700 -0.869 0.000 2.546 36 S HA 0.430 4.900 4.470 0.000 0.000 0.272 36 S C -2.078 172.056 174.600 -0.778 0.000 1.140 36 S CA -1.308 56.549 58.200 -0.572 0.000 0.920 36 S CB 1.743 64.784 63.200 -0.266 0.000 1.083 36 S HN 0.520 nan 8.310 nan 0.000 0.476 37 P HA -0.079 nan 4.420 nan 0.000 0.225 37 P C 0.712 177.902 177.300 -0.184 0.000 1.148 37 P CA 0.919 63.877 63.100 -0.237 0.000 0.779 37 P CB 0.285 31.941 31.700 -0.075 0.000 0.780 38 E N 0.175 120.261 120.200 -0.189 0.000 2.008 38 E HA -0.129 4.221 4.350 0.000 0.000 0.191 38 E C 0.434 176.956 176.600 -0.130 0.000 0.986 38 E CA 0.612 56.934 56.400 -0.130 0.000 0.807 38 E CB -0.572 29.061 29.700 -0.112 0.000 0.766 38 E HN 0.083 nan 8.360 nan 0.000 0.450 39 D N -0.323 119.986 120.400 -0.151 0.000 2.737 39 D HA -0.103 4.537 4.640 0.000 0.000 0.238 39 D C -1.999 174.264 176.300 -0.062 0.000 1.157 39 D CA 0.192 54.140 54.000 -0.086 0.000 0.694 39 D CB -0.350 40.405 40.800 -0.076 0.000 1.021 39 D HN 0.075 nan 8.370 nan 0.000 0.420 40 P HA -0.140 nan 4.420 nan 0.000 0.218 40 P C 0.821 177.925 177.300 -0.326 0.000 1.148 40 P CA 1.146 64.074 63.100 -0.287 0.000 0.822 40 P CB -0.013 31.404 31.700 -0.472 0.000 0.784 41 Y N -1.467 118.862 120.300 0.048 0.000 2.493 41 Y HA 0.289 4.839 4.550 0.000 0.000 0.275 41 Y C 2.357 178.339 175.900 0.136 0.000 1.183 41 Y CA 0.093 58.267 58.100 0.123 0.000 1.258 41 Y CB -1.028 37.532 38.460 0.165 0.000 1.108 41 Y HN -0.088 nan 8.280 nan 0.000 0.521 42 G N 0.574 109.471 108.800 0.162 0.000 2.476 42 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 42 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 42 G C 1.525 176.492 174.900 0.110 0.000 1.164 42 G CA 1.196 46.368 45.100 0.120 0.000 0.768 42 G HN 0.424 nan 8.290 nan 0.000 0.560 43 E N -0.776 119.487 120.200 0.106 0.000 2.110 43 E HA -0.147 4.203 4.350 0.000 0.000 0.193 43 E C 2.119 178.802 176.600 0.138 0.000 0.988 43 E CA 0.978 57.436 56.400 0.096 0.000 0.804 43 E CB -0.237 29.510 29.700 0.078 0.000 0.745 43 E HN 0.577 nan 8.360 nan 0.000 0.458 44 Y N 2.525 122.876 120.300 0.086 0.000 2.089 44 Y HA -0.235 4.315 4.550 0.000 0.000 0.282 44 Y C 2.367 178.313 175.900 0.075 0.000 1.139 44 Y CA 2.221 60.381 58.100 0.100 0.000 1.123 44 Y CB -0.221 38.349 38.460 0.183 0.000 0.980 44 Y HN -0.119 nan 8.280 nan 0.000 0.493 45 R N 0.049 120.470 120.500 -0.132 0.000 2.148 45 R HA -0.077 4.263 4.340 0.000 0.000 0.227 45 R C 2.195 178.401 176.300 -0.156 0.000 1.103 45 R CA 1.532 57.482 56.100 -0.251 0.000 0.983 45 R CB -0.583 29.686 30.300 -0.052 0.000 0.874 45 R HN 0.239 nan 8.270 nan 0.000 0.451 46 R N 0.504 120.967 120.500 -0.061 0.000 2.115 46 R HA -0.037 4.303 4.340 0.000 0.000 0.230 46 R C 2.373 178.638 176.300 -0.058 0.000 1.111 46 R CA 1.515 57.593 56.100 -0.036 0.000 0.976 46 R CB -0.206 30.097 30.300 0.005 0.000 0.870 46 R HN 0.268 nan 8.270 nan 0.000 0.445 47 R N 0.706 121.159 120.500 -0.078 0.000 2.115 47 R HA -0.042 4.298 4.340 0.000 0.000 0.230 47 R C 2.068 178.302 176.300 -0.110 0.000 1.111 47 R CA 0.891 56.952 56.100 -0.067 0.000 0.976 47 R CB -0.052 30.233 30.300 -0.026 0.000 0.870 47 R HN 0.164 nan 8.270 nan 0.000 0.445 48 L N 0.174 121.274 121.223 -0.205 0.000 2.109 48 L HA -0.132 4.208 4.340 0.000 0.000 0.207 48 L C 2.192 178.997 176.870 -0.109 0.000 1.086 48 L CA 1.432 56.158 54.840 -0.191 0.000 0.760 48 L CB -0.224 41.657 42.059 -0.296 0.000 0.910 48 L HN 0.146 nan 8.230 nan 0.000 0.437 49 K N -0.162 120.182 120.400 -0.093 0.000 2.044 49 K HA -0.120 4.200 4.320 0.000 0.000 0.204 49 K C 2.148 178.724 176.600 -0.040 0.000 1.049 49 K CA 0.700 56.953 56.287 -0.056 0.000 0.945 49 K CB -0.172 32.302 32.500 -0.043 0.000 0.724 49 K HN 0.063 nan 8.250 nan 0.000 0.440 50 R N 1.449 121.927 120.500 -0.037 0.000 2.303 50 R HA -0.174 4.166 4.340 0.000 0.000 0.225 50 R C 1.795 178.082 176.300 -0.022 0.000 1.114 50 R CA 1.357 57.444 56.100 -0.023 0.000 1.007 50 R CB 0.118 30.408 30.300 -0.017 0.000 0.861 50 R HN 0.289 nan 8.270 nan 0.000 0.471 51 E N -0.543 119.639 120.200 -0.030 0.000 2.330 51 E HA -0.036 4.314 4.350 0.000 0.000 0.200 51 E C 1.656 178.241 176.600 -0.024 0.000 0.922 51 E CA -0.089 56.296 56.400 -0.024 0.000 0.935 51 E CB 0.140 29.824 29.700 -0.027 0.000 0.917 51 E HN 0.356 nan 8.360 nan 0.000 0.491 52 L N 0.913 122.117 121.223 -0.031 0.000 2.492 52 L HA 0.111 4.451 4.340 0.000 0.000 0.223 52 L C 1.462 178.320 176.870 -0.021 0.000 1.132 52 L CA 0.508 55.331 54.840 -0.027 0.000 0.850 52 L CB 0.238 42.276 42.059 -0.035 0.000 0.966 52 L HN 0.172 nan 8.230 nan 0.000 0.454 53 L N -0.563 120.648 121.223 -0.019 0.000 2.609 53 L HA 0.394 4.734 4.340 0.000 0.000 0.230 53 L C 0.857 177.720 176.870 -0.011 0.000 1.087 53 L CA 0.383 55.214 54.840 -0.014 0.000 0.874 53 L CB 0.038 42.089 42.059 -0.014 0.000 1.114 53 L HN 0.289 nan 8.230 nan 0.000 0.488 54 G N 1.367 110.160 108.800 -0.011 0.000 2.689 54 G HA2 -0.210 3.751 3.960 0.000 0.000 0.273 54 G HA3 -0.210 3.751 3.960 0.000 0.000 0.273 54 G C 0.069 174.966 174.900 -0.006 0.000 1.062 54 G CA 0.043 45.138 45.100 -0.008 0.000 1.279 54 G HN 0.295 nan 8.290 nan 0.000 0.547 55 I N 0.327 120.894 120.570 -0.006 0.000 4.770 55 I HA 0.476 4.646 4.170 0.000 0.000 0.327 55 I C 1.413 177.529 176.117 -0.002 0.000 1.271 55 I CA 0.515 61.813 61.300 -0.004 0.000 1.320 55 I CB 0.685 38.682 38.000 -0.005 0.000 1.319 55 I HN 1.502 nan 8.210 nan 0.000 0.462 56 G N 0.000 108.799 108.800 -0.002 0.000 0.000 56 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 56 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 56 G CA 0.000 45.100 45.100 0.001 0.000 0.000 56 G HN 0.000 nan 8.290 nan 0.000 0.000