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 3nbn_1_C DATA FIRST_RESID 16 DATA SEQUENCE HSAVMERLRR RIELCRRHHS TCEARYEAVS PERLELERQH TFALHQRCIQ DATA SEQUENCE AKAKR 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 16 H HA 0.000 nan 4.556 nan 0.000 0.296 16 H C 0.000 175.328 175.328 0.000 0.000 0.993 16 H CA 0.000 56.048 56.048 0.000 0.000 1.023 16 H CB 0.000 29.762 29.762 0.000 0.000 1.292 17 S N -0.587 115.216 115.700 0.173 0.000 2.394 17 S HA -0.371 4.099 4.470 0.000 0.000 0.273 17 S C 1.684 176.316 174.600 0.053 0.000 1.383 17 S CA 3.218 61.467 58.200 0.081 0.000 1.557 17 S CB -1.668 61.563 63.200 0.052 0.000 2.068 17 S HN 0.937 nan 8.310 nan 0.000 0.740 18 A N 1.984 124.831 122.820 0.045 0.000 1.828 18 A HA 0.150 4.470 4.320 0.000 0.000 0.215 18 A C 2.639 180.236 177.584 0.022 0.000 1.203 18 A CA 2.962 55.012 52.037 0.022 0.000 0.614 18 A CB -1.302 17.703 19.000 0.008 0.000 0.844 18 A HN 1.548 nan 8.150 nan 0.000 0.445 19 V N -3.386 116.539 119.914 0.018 0.000 2.591 19 V HA -0.119 4.001 4.120 0.000 0.000 0.249 19 V C 2.407 178.530 176.094 0.048 0.000 1.053 19 V CA 2.076 64.386 62.300 0.016 0.000 1.068 19 V CB -0.897 30.916 31.823 -0.016 0.000 0.689 19 V HN 0.371 nan 8.190 nan 0.000 0.462 20 M N 0.413 120.070 119.600 0.095 0.000 2.132 20 M HA -0.034 4.446 4.480 0.000 0.000 0.263 20 M C 2.147 178.482 176.300 0.059 0.000 1.065 20 M CA 1.651 57.021 55.300 0.116 0.000 1.122 20 M CB -0.653 32.047 32.600 0.166 0.000 1.365 20 M HN 0.261 nan 8.290 nan 0.000 0.411 21 E N -0.369 119.859 120.200 0.046 0.000 2.153 21 E HA -0.207 4.143 4.350 0.000 0.000 0.194 21 E C 2.170 178.783 176.600 0.023 0.000 0.988 21 E CA 0.955 57.372 56.400 0.028 0.000 0.811 21 E CB -0.247 29.467 29.700 0.023 0.000 0.746 21 E HN 0.490 nan 8.360 nan 0.000 0.466 22 R N 0.083 120.598 120.500 0.024 0.000 2.073 22 R HA -0.093 4.247 4.340 0.000 0.000 0.229 22 R C 2.477 178.788 176.300 0.018 0.000 1.120 22 R CA 0.907 57.017 56.100 0.017 0.000 0.967 22 R CB -0.230 30.077 30.300 0.012 0.000 0.862 22 R HN 0.133 nan 8.270 nan 0.000 0.436 23 L N 0.981 122.218 121.223 0.025 0.000 2.056 23 L HA -0.065 4.275 4.340 0.000 0.000 0.207 23 L C 2.039 178.922 176.870 0.023 0.000 1.078 23 L CA 1.637 56.492 54.840 0.025 0.000 0.749 23 L CB -0.356 41.724 42.059 0.034 0.000 0.901 23 L HN 0.044 nan 8.230 nan 0.000 0.433 24 R N -0.490 120.025 120.500 0.024 0.000 2.117 24 R HA -0.219 4.121 4.340 0.000 0.000 0.243 24 R C 2.499 178.808 176.300 0.015 0.000 1.143 24 R CA 1.934 58.044 56.100 0.017 0.000 0.968 24 R CB -0.468 29.841 30.300 0.015 0.000 0.863 24 R HN 0.425 nan 8.270 nan 0.000 0.444 25 R N 0.821 121.330 120.500 0.015 0.000 2.090 25 R HA -0.102 4.238 4.340 0.000 0.000 0.228 25 R C 2.324 178.632 176.300 0.013 0.000 1.110 25 R CA 1.283 57.391 56.100 0.013 0.000 0.973 25 R CB -0.050 30.257 30.300 0.011 0.000 0.869 25 R HN 0.077 nan 8.270 nan 0.000 0.440 26 R N 0.598 121.106 120.500 0.013 0.000 2.075 26 R HA -0.094 4.246 4.340 0.000 0.000 0.230 26 R C 2.215 178.526 176.300 0.018 0.000 1.140 26 R CA 1.927 58.035 56.100 0.012 0.000 0.928 26 R CB -0.509 29.797 30.300 0.010 0.000 0.834 26 R HN 0.247 nan 8.270 nan 0.000 0.429 27 I N 1.141 121.722 120.570 0.020 0.000 2.185 27 I HA -0.327 3.843 4.170 0.000 0.000 0.246 27 I C 2.448 178.581 176.117 0.027 0.000 1.088 27 I CA 1.862 63.176 61.300 0.023 0.000 1.347 27 I CB -0.327 37.684 38.000 0.019 0.000 1.041 27 I HN 0.418 nan 8.210 nan 0.000 0.415 28 E N 1.111 121.324 120.200 0.022 0.000 2.118 28 E HA -0.238 4.112 4.350 0.000 0.000 0.195 28 E C 2.129 178.751 176.600 0.038 0.000 0.992 28 E CA 1.397 57.812 56.400 0.025 0.000 0.804 28 E CB -0.301 29.410 29.700 0.019 0.000 0.741 28 E HN 0.443 nan 8.360 nan 0.000 0.458 29 L N -0.180 121.064 121.223 0.035 0.000 1.994 29 L HA -0.237 4.103 4.340 0.000 0.000 0.208 29 L C 2.390 179.308 176.870 0.081 0.000 1.071 29 L CA 1.834 56.700 54.840 0.043 0.000 0.745 29 L CB -0.571 41.498 42.059 0.015 0.000 0.892 29 L HN 0.418 nan 8.230 nan 0.000 0.431 30 C N -0.773 118.572 119.300 0.076 0.000 2.393 30 C HA -0.227 4.233 4.460 0.000 0.000 0.276 30 C C 2.742 177.830 174.990 0.163 0.000 1.215 30 C CA 0.726 59.819 59.018 0.125 0.000 1.743 30 C CB -1.310 26.484 27.740 0.091 0.000 2.044 30 C HN 0.487 nan 8.230 nan 0.000 0.464 31 R N 0.805 121.362 120.500 0.095 0.000 2.122 31 R HA -0.161 4.179 4.340 0.000 0.000 0.236 31 R C 2.652 178.997 176.300 0.075 0.000 1.129 31 R CA 1.766 57.899 56.100 0.056 0.000 0.925 31 R CB -0.460 29.851 30.300 0.017 0.000 0.850 31 R HN 0.376 nan 8.270 nan 0.000 0.431 32 R N -0.378 120.169 120.500 0.078 0.000 2.091 32 R HA -0.192 4.148 4.340 0.000 0.000 0.238 32 R C 2.131 178.503 176.300 0.119 0.000 1.136 32 R CA 2.281 58.429 56.100 0.079 0.000 0.959 32 R CB -0.786 29.557 30.300 0.071 0.000 0.856 32 R HN 0.454 nan 8.270 nan 0.000 0.437 33 H N -0.064 119.042 119.070 0.059 0.000 2.256 33 H HA -0.150 4.406 4.556 0.000 0.000 0.299 33 H C 2.168 177.557 175.328 0.101 0.000 1.071 33 H CA 2.375 58.458 56.048 0.058 0.000 1.280 33 H CB -0.753 29.034 29.762 0.041 0.000 1.370 33 H HN 0.317 nan 8.280 nan 0.000 0.490 34 H N 0.304 119.342 119.070 -0.054 0.000 2.292 34 H HA -0.214 4.342 4.556 -0.000 0.000 0.292 34 H C 2.461 177.719 175.328 -0.118 0.000 1.100 34 H CA 2.069 58.045 56.048 -0.121 0.000 1.238 34 H CB -0.924 28.826 29.762 -0.019 0.000 1.355 34 H HN 0.443 nan 8.280 nan 0.000 0.484 35 S N -0.792 115.034 115.700 0.210 0.000 2.414 35 S HA -0.252 4.218 4.470 0.000 0.000 0.238 35 S C 2.249 176.882 174.600 0.055 0.000 1.055 35 S CA 3.371 61.632 58.200 0.101 0.000 1.174 35 S CB -0.946 62.272 63.200 0.030 0.000 1.087 35 S HN 0.765 nan 8.310 nan 0.000 0.428 36 T N 0.830 115.384 114.554 -0.001 0.000 2.778 36 T HA -0.137 4.213 4.350 0.000 0.000 0.269 36 T C 2.007 176.673 174.700 -0.057 0.000 1.050 36 T CA 1.413 63.500 62.100 -0.022 0.000 1.137 36 T CB -1.094 67.763 68.868 -0.018 0.000 0.860 36 T HN 0.561 nan 8.240 nan 0.000 0.468 37 C N 1.326 120.536 119.300 -0.150 0.000 2.541 37 C HA 0.028 4.488 4.460 0.000 0.000 0.282 37 C C 2.557 177.519 174.990 -0.046 0.000 1.263 37 C CA 0.179 59.097 59.018 -0.167 0.000 1.709 37 C CB -0.943 26.584 27.740 -0.355 0.000 2.097 37 C HN 0.586 nan 8.230 nan 0.000 0.480 38 E N 0.530 120.725 120.200 -0.008 0.000 2.533 38 E HA -0.064 4.286 4.350 0.000 0.000 0.203 38 E C 1.465 178.132 176.600 0.112 0.000 1.101 38 E CA 0.665 57.119 56.400 0.090 0.000 0.894 38 E CB 0.016 29.846 29.700 0.216 0.000 0.843 38 E HN 0.668 nan 8.360 nan 0.000 0.552 39 A N 0.451 123.315 122.820 0.074 0.000 2.138 39 A HA 0.050 4.370 4.320 0.000 0.000 0.203 39 A C 1.879 179.492 177.584 0.048 0.000 1.286 39 A CA 0.167 52.237 52.037 0.056 0.000 0.929 39 A CB 0.092 19.114 19.000 0.037 0.000 0.975 39 A HN 0.238 nan 8.150 nan 0.000 0.480 40 R N -1.761 118.772 120.500 0.055 0.000 2.062 40 R HA -0.060 4.280 4.340 0.000 0.000 0.226 40 R C 1.980 178.332 176.300 0.087 0.000 1.125 40 R CA 1.656 57.788 56.100 0.054 0.000 0.966 40 R CB -0.879 29.448 30.300 0.045 0.000 0.861 40 R HN 0.284 nan 8.270 nan 0.000 0.433 41 Y N 1.910 122.195 120.300 -0.025 0.000 2.114 41 Y HA -0.217 4.333 4.550 -0.000 0.000 0.282 41 Y C 2.072 177.964 175.900 -0.014 0.000 1.165 41 Y CA 2.169 60.256 58.100 -0.023 0.000 1.148 41 Y CB -0.321 38.120 38.460 -0.032 0.000 0.972 41 Y HN 0.209 nan 8.280 nan 0.000 0.504 42 E N -0.273 119.927 120.200 -0.000 0.000 2.110 42 E HA -0.153 4.197 4.350 0.000 0.000 0.193 42 E C 2.275 178.827 176.600 -0.080 0.000 0.988 42 E CA 1.401 57.757 56.400 -0.074 0.000 0.804 42 E CB -0.446 29.258 29.700 0.007 0.000 0.745 42 E HN 0.527 nan 8.360 nan 0.000 0.458 43 A N -0.109 122.688 122.820 -0.039 0.000 1.897 43 A HA -0.097 4.223 4.320 0.000 0.000 0.215 43 A C 2.348 179.903 177.584 -0.049 0.000 1.181 43 A CA 1.485 53.502 52.037 -0.033 0.000 0.620 43 A CB -0.603 18.391 19.000 -0.010 0.000 0.821 43 A HN 0.243 nan 8.150 nan 0.000 0.443 44 V N -1.240 118.639 119.914 -0.057 0.000 2.871 44 V HA -0.110 4.010 4.120 0.000 0.000 0.256 44 V C 2.426 178.460 176.094 -0.099 0.000 1.082 44 V CA 1.945 64.210 62.300 -0.059 0.000 1.105 44 V CB -1.171 30.634 31.823 -0.029 0.000 0.713 44 V HN 0.653 nan 8.190 nan 0.000 0.473 45 S N 1.457 117.054 115.700 -0.172 0.000 2.370 45 S HA -0.085 4.385 4.470 0.000 0.000 0.226 45 S C 0.179 174.701 174.600 -0.130 0.000 1.033 45 S CA 1.621 59.691 58.200 -0.217 0.000 1.011 45 S CB -1.730 61.254 63.200 -0.360 0.000 0.852 45 S HN 0.509 nan 8.310 nan 0.000 0.457 46 P HA -0.233 nan 4.420 nan 0.000 0.205 46 P C 1.549 178.816 177.300 -0.055 0.000 1.046 46 P CA 1.960 65.021 63.100 -0.066 0.000 0.968 46 P CB -0.363 31.305 31.700 -0.054 0.000 0.753 47 E N -0.721 119.451 120.200 -0.047 0.000 2.253 47 E HA -0.294 4.056 4.350 0.000 0.000 0.202 47 E C 2.194 178.773 176.600 -0.035 0.000 1.014 47 E CA 1.173 57.552 56.400 -0.036 0.000 0.823 47 E CB -0.161 29.522 29.700 -0.029 0.000 0.736 47 E HN 0.060 nan 8.360 nan 0.000 0.478 48 R N 0.343 120.814 120.500 -0.050 0.000 2.080 48 R HA 0.009 4.349 4.340 0.000 0.000 0.222 48 R C 2.710 178.986 176.300 -0.039 0.000 1.107 48 R CA 0.648 56.722 56.100 -0.045 0.000 0.980 48 R CB -0.256 30.007 30.300 -0.061 0.000 0.879 48 R HN 0.324 nan 8.270 nan 0.000 0.439 49 L N 1.102 122.294 121.223 -0.051 0.000 2.549 49 L HA -0.096 4.244 4.340 0.000 0.000 0.230 49 L C 1.392 178.252 176.870 -0.017 0.000 1.162 49 L CA 1.394 56.213 54.840 -0.035 0.000 0.834 49 L CB -0.022 42.010 42.059 -0.045 0.000 0.947 49 L HN 0.102 nan 8.230 nan 0.000 0.452 50 E N 0.218 120.407 120.200 -0.018 0.000 2.250 50 E HA -0.077 4.273 4.350 0.000 0.000 0.192 50 E C 1.745 178.350 176.600 0.007 0.000 0.986 50 E CA 0.656 57.049 56.400 -0.011 0.000 0.849 50 E CB -0.057 29.631 29.700 -0.020 0.000 0.797 50 E HN 0.565 nan 8.360 nan 0.000 0.482 51 L N 0.288 121.516 121.223 0.009 0.000 2.612 51 L HA 0.103 4.443 4.340 0.000 0.000 0.230 51 L C 1.414 178.311 176.870 0.045 0.000 1.140 51 L CA 0.494 55.350 54.840 0.026 0.000 0.896 51 L CB 0.243 42.304 42.059 0.005 0.000 1.065 51 L HN 0.024 nan 8.230 nan 0.000 0.447 52 E N -1.298 118.928 120.200 0.043 0.000 2.330 52 E HA -0.013 4.337 4.350 0.000 0.000 0.200 52 E C 2.022 178.680 176.600 0.097 0.000 0.922 52 E CA 0.208 56.646 56.400 0.063 0.000 0.935 52 E CB 0.224 29.941 29.700 0.027 0.000 0.917 52 E HN 0.109 nan 8.360 nan 0.000 0.491 53 R N 0.484 121.023 120.500 0.064 0.000 2.060 53 R HA -0.040 4.300 4.340 0.000 0.000 0.225 53 R C 2.262 178.624 176.300 0.103 0.000 1.155 53 R CA 1.646 57.782 56.100 0.061 0.000 0.930 53 R CB -1.211 29.091 30.300 0.004 0.000 0.829 53 R HN 0.301 nan 8.270 nan 0.000 0.433 54 Q N -0.027 119.814 119.800 0.069 0.000 2.290 54 Q HA -0.239 4.101 4.340 0.000 0.000 0.211 54 Q C 2.043 178.157 176.000 0.190 0.000 0.991 54 Q CA 1.668 57.528 55.803 0.094 0.000 0.893 54 Q CB -0.138 28.634 28.738 0.057 0.000 0.913 54 Q HN 0.443 nan 8.270 nan 0.000 0.428 55 H N -1.397 117.728 119.070 0.092 0.000 2.355 55 H HA -0.003 4.553 4.556 0.000 0.000 0.303 55 H C 1.269 176.664 175.328 0.112 0.000 1.061 55 H CA 1.582 57.684 56.048 0.091 0.000 1.368 55 H CB 0.322 30.118 29.762 0.056 0.000 1.412 55 H HN 0.234 nan 8.280 nan 0.000 0.523 56 T N 1.288 115.942 114.554 0.168 0.000 3.139 56 T HA -0.094 4.256 4.350 0.000 0.000 0.267 56 T C 1.209 175.995 174.700 0.143 0.000 1.164 56 T CA 0.638 62.807 62.100 0.116 0.000 1.075 56 T CB -0.350 68.586 68.868 0.114 0.000 0.904 56 T HN 0.190 nan 8.240 nan 0.000 0.540 57 F N 1.930 121.878 119.950 -0.004 0.000 2.231 57 F HA 0.450 4.977 4.527 0.000 0.000 0.267 57 F C 2.185 177.999 175.800 0.022 0.000 1.108 57 F CA 0.434 58.450 58.000 0.027 0.000 1.098 57 F CB -0.811 38.200 39.000 0.018 0.000 1.088 57 F HN 0.031 nan 8.300 nan 0.000 0.541 58 A N 0.127 122.953 122.820 0.010 0.000 2.276 58 A HA -0.015 4.305 4.320 0.000 0.000 0.205 58 A C 1.551 179.039 177.584 -0.160 0.000 1.234 58 A CA 1.172 53.130 52.037 -0.131 0.000 0.797 58 A CB -1.173 17.837 19.000 0.017 0.000 0.769 58 A HN 0.559 nan 8.150 nan 0.000 0.491 59 L N -2.494 118.632 121.223 -0.162 0.000 2.609 59 L HA 0.159 4.499 4.340 0.000 0.000 0.230 59 L C 2.130 178.946 176.870 -0.089 0.000 1.064 59 L CA 0.840 55.586 54.840 -0.156 0.000 0.873 59 L CB -0.240 41.683 42.059 -0.227 0.000 1.139 59 L HN 0.635 nan 8.230 nan 0.000 0.490 60 H N -0.252 118.716 119.070 -0.170 0.000 2.389 60 H HA -0.069 4.487 4.556 0.000 0.000 0.299 60 H C 0.526 175.746 175.328 -0.180 0.000 1.081 60 H CA 0.808 56.766 56.048 -0.150 0.000 1.345 60 H CB 0.406 30.087 29.762 -0.134 0.000 1.393 60 H HN 0.297 nan 8.280 nan 0.000 0.520 61 Q N 0.821 120.372 119.800 -0.416 0.000 3.047 61 Q HA 0.101 4.441 4.340 0.000 0.000 0.273 61 Q C 0.552 176.401 176.000 -0.253 0.000 1.243 61 Q CA 0.275 55.843 55.803 -0.390 0.000 0.929 61 Q CB 0.030 28.558 28.738 -0.349 0.000 1.721 61 Q HN 0.405 nan 8.270 nan 0.000 0.471 62 R N -2.407 117.952 120.500 -0.235 0.000 1.961 62 R HA -0.024 4.316 4.340 0.000 0.000 0.056 62 R C 1.251 177.473 176.300 -0.129 0.000 0.825 62 R CA 0.458 56.470 56.100 -0.147 0.000 3.086 62 R CB -0.898 29.335 30.300 -0.112 0.000 1.119 62 R HN 0.474 nan 8.270 nan 0.000 0.539 63 C N 0.881 120.092 119.300 -0.147 0.000 2.435 63 C HA 0.116 4.576 4.460 0.000 0.000 0.279 63 C C 2.098 177.011 174.990 -0.128 0.000 1.321 63 C CA 0.707 59.667 59.018 -0.096 0.000 1.752 63 C CB -0.585 27.140 27.740 -0.025 0.000 1.959 63 C HN 0.447 nan 8.230 nan 0.000 0.500 64 I N 0.396 120.824 120.570 -0.237 0.000 3.228 64 I HA 0.104 4.274 4.170 0.000 0.000 0.279 64 I C 2.001 178.034 176.117 -0.140 0.000 1.221 64 I CA 1.254 62.428 61.300 -0.211 0.000 1.458 64 I CB -0.125 37.666 38.000 -0.348 0.000 1.105 64 I HN 0.288 nan 8.210 nan 0.000 0.445 65 Q N -0.296 119.423 119.800 -0.135 0.000 2.319 65 Q HA 0.344 4.684 4.340 0.000 0.000 0.202 65 Q C 1.610 177.569 176.000 -0.068 0.000 0.896 65 Q CA 0.665 56.412 55.803 -0.093 0.000 0.942 65 Q CB 0.197 28.880 28.738 -0.092 0.000 1.083 65 Q HN 0.405 nan 8.270 nan 0.000 0.510 66 A N -0.140 122.640 122.820 -0.066 0.000 2.303 66 A HA 0.106 4.426 4.320 0.000 0.000 0.217 66 A C 1.689 179.250 177.584 -0.038 0.000 1.205 66 A CA 0.173 52.183 52.037 -0.046 0.000 0.875 66 A CB 0.253 19.228 19.000 -0.041 0.000 0.910 66 A HN -0.084 nan 8.150 nan 0.000 0.501 67 K N 0.259 120.632 120.400 -0.044 0.000 2.243 67 K HA 0.211 4.531 4.320 0.000 0.000 0.201 67 K C 1.600 178.182 176.600 -0.031 0.000 1.051 67 K CA 1.015 57.282 56.287 -0.032 0.000 0.970 67 K CB -0.244 32.237 32.500 -0.032 0.000 0.755 67 K HN 0.365 nan 8.250 nan 0.000 0.465 68 A N 0.230 123.027 122.820 -0.039 0.000 2.259 68 A HA 0.024 4.344 4.320 0.000 0.000 0.208 68 A C 1.450 179.017 177.584 -0.028 0.000 1.201 68 A CA 0.848 52.864 52.037 -0.034 0.000 0.824 68 A CB 0.022 18.997 19.000 -0.042 0.000 0.838 68 A HN 0.016 nan 8.150 nan 0.000 0.485 69 K N -1.043 119.341 120.400 -0.027 0.000 2.425 69 K HA 0.299 4.619 4.320 0.000 0.000 0.201 69 K C 0.416 177.006 176.600 -0.017 0.000 1.128 69 K CA -0.118 56.156 56.287 -0.021 0.000 1.000 69 K CB 0.293 32.780 32.500 -0.023 0.000 0.961 69 K HN 0.384 nan 8.250 nan 0.000 0.555 70 R N 0.000 120.490 120.500 -0.017 0.000 2.786 70 R HA 0.000 4.340 4.340 0.000 0.000 0.208 70 R CA 0.000 56.093 56.100 -0.013 0.000 0.921 70 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535