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 1wja_1_B DATA FIRST_RESID 1 DATA SEQUENCE FLDGIDKAQE EHEKYHSNWR AMASDFNLPP VVAKEIVASC DKCQLKG 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 1 F HA 0.000 4.508 4.527 -0.032 0.000 0.279 1 F C 0.000 175.775 175.800 -0.041 0.000 0.967 1 F CA 0.000 57.983 58.000 -0.029 0.000 1.383 1 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 2 L N -0.862 120.490 121.223 0.217 0.000 2.083 2 L HA -0.278 4.101 4.340 0.065 0.000 0.209 2 L C 1.242 178.133 176.870 0.036 0.000 1.083 2 L CA 2.985 57.877 54.840 0.085 0.000 0.752 2 L CB -0.930 41.167 42.059 0.063 0.000 0.899 2 L HN 0.039 8.444 8.230 0.292 0.000 0.433 3 D N -0.578 119.849 120.400 0.046 0.000 2.084 3 D HA -0.175 4.473 4.640 0.013 0.000 0.194 3 D C 2.191 178.472 176.300 -0.032 0.000 0.990 3 D CA 3.388 57.398 54.000 0.016 0.000 0.826 3 D CB -1.125 39.696 40.800 0.035 0.000 0.971 3 D HN 0.217 8.631 8.370 0.085 0.007 0.453 4 G N -0.415 108.349 108.800 -0.060 0.000 2.442 4 G HA2 -0.197 3.667 3.960 -0.159 0.000 0.219 4 G HA3 -0.197 3.652 3.960 -0.185 0.000 0.219 4 G C 1.588 176.331 174.900 -0.261 0.000 1.141 4 G CA 1.938 46.935 45.100 -0.172 0.000 0.763 4 G HN 0.142 8.414 8.290 -0.028 0.000 0.554 5 I N 1.701 122.174 120.570 -0.160 0.000 2.252 5 I HA -0.543 3.504 4.170 -0.205 0.000 0.245 5 I C 1.243 177.287 176.117 -0.121 0.000 1.102 5 I CA 3.966 65.177 61.300 -0.149 0.000 1.385 5 I CB -0.175 37.782 38.000 -0.071 0.000 1.064 5 I HN -0.350 7.712 8.210 -0.096 0.091 0.414 6 D N 0.129 120.484 120.400 -0.076 0.000 2.104 6 D HA -0.311 4.313 4.640 -0.026 0.000 0.194 6 D C 0.957 177.227 176.300 -0.049 0.000 0.994 6 D CA 3.079 57.054 54.000 -0.041 0.000 0.830 6 D CB 0.195 40.986 40.800 -0.015 0.000 0.959 6 D HN -0.292 7.959 8.370 -0.061 0.082 0.452 7 K N -3.126 117.229 120.400 -0.075 0.000 2.025 7 K HA -0.227 4.104 4.320 0.019 0.000 0.207 7 K C 1.831 178.368 176.600 -0.104 0.000 1.049 7 K CA 2.191 58.456 56.287 -0.036 0.000 0.933 7 K CB 0.192 32.717 32.500 0.042 0.000 0.714 7 K HN -0.779 7.417 8.250 -0.091 0.000 0.438 8 A N -1.621 120.983 122.820 -0.360 0.000 1.972 8 A HA -0.232 3.881 4.320 -0.344 0.000 0.219 8 A C -0.252 177.268 177.584 -0.106 0.000 1.169 8 A CA 1.649 53.448 52.037 -0.396 0.000 0.635 8 A CB 0.146 18.776 19.000 -0.616 0.000 0.810 8 A HN -0.174 7.713 8.150 -0.438 0.000 0.446 9 Q N -1.210 118.546 119.800 -0.074 0.000 2.330 9 Q HA -0.264 4.099 4.340 0.038 0.000 0.279 9 Q C -1.430 174.625 176.000 0.091 0.000 1.024 9 Q CA 1.346 57.163 55.803 0.024 0.000 0.900 9 Q CB 0.483 29.227 28.738 0.010 0.000 1.221 9 Q HN -0.108 7.868 8.270 -0.114 0.225 0.396 10 E N 2.880 123.203 120.200 0.205 0.000 2.402 10 E HA 0.107 4.505 4.350 0.079 0.000 0.270 10 E C -1.485 175.173 176.600 0.097 0.000 1.131 10 E CA -1.147 55.335 56.400 0.137 0.000 0.884 10 E CB 2.614 32.376 29.700 0.105 0.000 1.564 10 E HN -0.029 8.526 8.360 0.326 0.000 0.456 11 E N -0.449 119.736 120.200 -0.024 0.000 2.422 11 E HA -0.081 4.261 4.350 -0.013 0.000 0.260 11 E C -0.228 176.125 176.600 -0.411 0.000 1.108 11 E CA 0.107 56.452 56.400 -0.092 0.000 0.943 11 E CB 0.571 30.241 29.700 -0.049 0.000 0.961 11 E HN 0.045 8.398 8.360 -0.011 0.000 0.443 12 H N 3.378 122.215 119.070 -0.389 0.000 3.460 12 H HA -0.113 3.659 4.556 -1.307 0.000 0.238 12 H C -0.428 174.701 175.328 -0.331 0.000 1.752 12 H CA 0.654 56.382 56.048 -0.533 0.000 1.503 12 H CB -1.378 28.322 29.762 -0.103 0.000 1.830 12 H HN 0.507 8.791 8.280 0.006 0.000 0.614 13 E N 3.616 123.471 120.200 -0.575 0.000 3.099 13 E HA 0.132 4.389 4.350 -0.154 0.000 0.259 13 E C 0.586 177.043 176.600 -0.238 0.000 1.274 13 E CA -1.206 55.052 56.400 -0.236 0.000 1.111 13 E CB 1.355 31.037 29.700 -0.030 0.000 1.327 13 E HN 0.220 8.039 8.360 -0.827 0.045 0.652 14 K N -1.670 118.671 120.400 -0.098 0.000 2.217 14 K HA -0.234 4.001 4.320 -0.141 0.000 0.202 14 K C 2.081 178.607 176.600 -0.123 0.000 1.051 14 K CA 2.746 58.949 56.287 -0.140 0.000 0.952 14 K CB -0.148 32.242 32.500 -0.183 0.000 0.736 14 K HN 0.451 8.681 8.250 -0.033 0.000 0.453 15 Y N -3.380 116.910 120.300 -0.017 0.000 2.256 15 Y HA -0.365 4.205 4.550 0.033 0.000 0.288 15 Y C 1.569 177.556 175.900 0.144 0.000 1.155 15 Y CA 3.737 61.875 58.100 0.063 0.000 1.203 15 Y CB -0.442 38.079 38.460 0.102 0.000 0.980 15 Y HN -0.037 8.350 8.280 0.219 0.025 0.530 16 H N -3.179 115.925 119.070 0.056 0.000 2.353 16 H HA -0.308 4.314 4.556 0.110 0.000 0.300 16 H C 0.937 176.290 175.328 0.042 0.000 1.090 16 H CA 2.011 58.071 56.048 0.021 0.000 1.327 16 H CB 0.468 30.140 29.762 -0.151 0.000 1.383 16 H HN -0.638 7.680 8.280 0.249 0.111 0.508 17 S N -2.441 113.315 115.700 0.095 0.000 2.368 17 S HA -0.217 4.337 4.470 0.140 0.000 0.225 17 S C 0.655 175.302 174.600 0.078 0.000 1.030 17 S CA 2.010 60.261 58.200 0.084 0.000 0.999 17 S CB 0.194 63.403 63.200 0.016 0.000 0.844 17 S HN -0.605 7.619 8.310 0.009 0.091 0.459 18 N N 4.272 122.976 118.700 0.008 0.000 2.801 18 N HA 0.266 4.905 4.740 -0.169 0.000 0.235 18 N C -0.178 175.302 175.510 -0.051 0.000 1.069 18 N CA -1.615 51.372 53.050 -0.105 0.000 0.946 18 N CB -0.938 37.445 38.487 -0.173 0.000 1.212 18 N HN -0.583 7.711 8.380 -0.003 0.084 0.509 19 W N 1.408 122.730 121.300 0.036 0.000 2.465 19 W HA -0.118 4.572 4.660 0.050 0.000 0.268 19 W C 0.427 176.977 176.519 0.051 0.000 1.242 19 W CA 2.085 59.452 57.345 0.037 0.000 1.248 19 W CB -0.613 28.850 29.460 0.006 0.000 1.118 19 W HN -0.592 7.610 8.180 0.037 0.000 0.587 20 R N 0.637 120.571 120.500 -0.944 0.000 2.081 20 R HA -0.475 3.329 4.340 -0.894 0.000 0.235 20 R C 1.904 178.066 176.300 -0.231 0.000 1.131 20 R CA 3.994 59.581 56.100 -0.856 0.000 0.960 20 R CB -0.890 28.819 30.300 -0.987 0.000 0.856 20 R HN 0.055 7.466 8.270 -1.375 0.034 0.436 21 A N -0.567 122.161 122.820 -0.152 0.000 1.940 21 A HA -0.240 4.069 4.320 -0.018 0.000 0.219 21 A C 2.112 179.784 177.584 0.147 0.000 1.176 21 A CA 2.860 54.907 52.037 0.017 0.000 0.631 21 A CB -1.001 18.037 19.000 0.062 0.000 0.814 21 A HN -0.277 7.730 8.150 -0.238 0.000 0.446 22 M N -0.786 118.945 119.600 0.217 0.000 2.132 22 M HA -0.397 4.302 4.480 0.365 0.000 0.263 22 M C 1.412 177.907 176.300 0.325 0.000 1.065 22 M CA 3.638 59.126 55.300 0.313 0.000 1.122 22 M CB 0.048 32.816 32.600 0.279 0.000 1.365 22 M HN -0.602 7.710 8.290 0.184 0.088 0.411 23 A N -1.772 121.205 122.820 0.261 0.000 1.902 23 A HA -0.340 4.126 4.320 0.243 0.000 0.217 23 A C 2.088 179.777 177.584 0.176 0.000 1.181 23 A CA 3.123 55.306 52.037 0.244 0.000 0.623 23 A CB -0.960 18.227 19.000 0.313 0.000 0.818 23 A HN -0.045 8.182 8.150 0.255 0.076 0.443 24 S N -1.705 114.060 115.700 0.109 0.000 2.383 24 S HA -0.244 4.254 4.470 0.046 0.000 0.227 24 S C 1.668 176.288 174.600 0.033 0.000 1.026 24 S CA 2.657 60.887 58.200 0.051 0.000 0.981 24 S CB -0.231 62.973 63.200 0.006 0.000 0.818 24 S HN 0.124 8.481 8.310 0.088 0.006 0.472 25 D N 0.209 120.636 120.400 0.045 0.000 2.117 25 D HA -0.193 4.362 4.640 -0.143 0.000 0.197 25 D C 1.432 177.566 176.300 -0.277 0.000 0.987 25 D CA 2.660 56.585 54.000 -0.124 0.000 0.829 25 D CB 0.419 41.141 40.800 -0.130 0.000 0.961 25 D HN -0.257 7.998 8.370 0.108 0.180 0.460 26 F N -4.783 115.171 119.950 0.005 0.000 2.727 26 F HA 0.065 4.585 4.527 -0.012 0.000 0.302 26 F C -1.223 174.572 175.800 -0.008 0.000 1.097 26 F CA 0.549 58.545 58.000 -0.006 0.000 1.330 26 F CB 0.593 39.588 39.000 -0.009 0.000 1.084 26 F HN -0.524 7.998 8.300 0.369 0.000 0.578 27 N N -2.264 116.518 118.700 0.136 0.000 2.725 27 N HA -0.356 4.452 4.740 0.070 -0.026 0.251 27 N C -1.271 174.290 175.510 0.084 0.000 1.031 27 N CA 1.247 54.346 53.050 0.082 0.000 0.720 27 N CB -2.376 36.135 38.487 0.040 0.000 0.930 27 N HN -0.259 7.992 8.380 0.119 0.200 0.543 28 L N -1.803 119.485 121.223 0.109 0.000 2.333 28 L HA 0.436 4.782 4.340 0.011 0.000 0.269 28 L C -2.484 174.425 176.870 0.064 0.000 1.010 28 L CA -3.084 51.785 54.840 0.049 0.000 0.818 28 L CB 1.830 43.900 42.059 0.019 0.000 1.306 28 L HN -0.334 7.884 8.230 0.153 0.103 0.430 29 P HA 0.233 4.703 4.420 0.083 0.000 0.272 29 P C -1.350 175.982 177.300 0.053 0.000 1.223 29 P CA -1.954 61.175 63.100 0.048 0.000 0.784 29 P CB -0.471 31.234 31.700 0.008 0.000 0.923 30 P HA -0.309 4.148 4.420 0.061 0.000 0.219 30 P C 0.895 178.087 177.300 -0.181 0.000 1.145 30 P CA 2.317 65.374 63.100 -0.073 0.000 0.813 30 P CB -0.366 31.194 31.700 -0.233 0.000 0.771 31 V N -1.106 118.745 119.914 -0.105 0.000 2.255 31 V HA -0.369 3.675 4.120 -0.127 0.000 0.247 31 V C 2.437 178.474 176.094 -0.095 0.000 1.051 31 V CA 3.661 65.901 62.300 -0.100 0.000 1.018 31 V CB -0.870 30.923 31.823 -0.049 0.000 0.641 31 V HN -0.097 7.998 8.190 -0.060 0.059 0.445 32 V N -0.177 119.688 119.914 -0.081 0.000 2.358 32 V HA -0.469 3.609 4.120 -0.070 0.000 0.246 32 V C 1.885 177.929 176.094 -0.083 0.000 1.047 32 V CA 3.898 66.147 62.300 -0.085 0.000 1.035 32 V CB -1.315 30.436 31.823 -0.120 0.000 0.658 32 V HN -0.486 7.659 8.190 -0.074 0.000 0.452 33 A N -0.469 122.322 122.820 -0.050 0.000 1.902 33 A HA -0.320 3.998 4.320 -0.003 0.000 0.217 33 A C 2.072 179.584 177.584 -0.119 0.000 1.181 33 A CA 3.059 55.094 52.037 -0.003 0.000 0.623 33 A CB -0.619 18.516 19.000 0.224 0.000 0.818 33 A HN -0.612 7.524 8.150 -0.024 0.000 0.443 34 K N -2.083 118.164 120.400 -0.254 0.000 2.057 34 K HA -0.320 3.758 4.320 -0.403 0.000 0.207 34 K C 2.143 178.636 176.600 -0.179 0.000 1.049 34 K CA 3.251 59.346 56.287 -0.320 0.000 0.931 34 K CB -0.320 31.956 32.500 -0.373 0.000 0.714 34 K HN 0.500 8.469 8.250 -0.258 0.126 0.440 35 E N -0.073 120.049 120.200 -0.130 0.000 2.077 35 E HA -0.257 4.046 4.350 -0.079 0.000 0.193 35 E C 2.431 178.983 176.600 -0.080 0.000 0.989 35 E CA 2.861 59.211 56.400 -0.084 0.000 0.800 35 E CB -0.361 29.307 29.700 -0.053 0.000 0.746 35 E HN -0.430 7.852 8.360 -0.130 0.000 0.452 36 I N -0.625 119.889 120.570 -0.094 0.000 2.226 36 I HA -0.448 3.674 4.170 -0.081 0.000 0.245 36 I C 2.116 178.164 176.117 -0.115 0.000 1.100 36 I CA 3.921 65.158 61.300 -0.105 0.000 1.374 36 I CB -0.079 37.840 38.000 -0.136 0.000 1.057 36 I HN -0.467 7.679 8.210 -0.099 0.005 0.413 37 V N 0.099 119.944 119.914 -0.114 0.000 2.407 37 V HA -0.487 3.585 4.120 -0.081 0.000 0.248 37 V C 1.050 177.117 176.094 -0.046 0.000 1.055 37 V CA 3.285 65.538 62.300 -0.078 0.000 1.049 37 V CB -0.606 31.172 31.823 -0.076 0.000 0.662 37 V HN -0.502 7.531 8.190 -0.119 0.085 0.455 38 A N -2.966 119.817 122.820 -0.061 0.000 1.969 38 A HA -0.263 4.037 4.320 -0.033 0.000 0.218 38 A C 1.511 179.081 177.584 -0.024 0.000 1.169 38 A CA 2.544 54.556 52.037 -0.042 0.000 0.635 38 A CB -0.168 18.801 19.000 -0.053 0.000 0.810 38 A HN -0.101 7.907 8.150 -0.085 0.091 0.445 39 S N -2.281 113.403 115.700 -0.026 0.000 2.395 39 S HA -0.182 4.283 4.470 -0.008 0.000 0.225 39 S C -0.344 174.263 174.600 0.012 0.000 1.027 39 S CA 3.091 61.286 58.200 -0.009 0.000 0.965 39 S CB 0.676 63.869 63.200 -0.012 0.000 0.812 39 S HN -0.491 7.673 8.310 -0.041 0.121 0.482 40 C N 3.749 123.062 119.300 0.023 0.000 2.540 40 C HA -0.056 4.453 4.460 0.081 0.000 0.377 40 C C 0.396 175.417 174.990 0.052 0.000 1.274 40 C CA 0.615 59.679 59.018 0.075 0.000 1.718 40 C CB -0.527 27.310 27.740 0.162 0.000 2.391 40 C HN -0.318 7.910 8.230 -0.003 0.000 0.565 41 D N 8.646 129.063 120.400 0.029 0.000 2.149 41 D HA -0.322 4.322 4.640 0.006 0.000 0.198 41 D C 1.671 177.965 176.300 -0.009 0.000 0.990 41 D CA 4.029 58.032 54.000 0.006 0.000 0.839 41 D CB 0.132 40.929 40.800 -0.004 0.000 0.948 41 D HN 0.445 8.834 8.370 0.031 0.000 0.460 42 K N -1.803 118.572 120.400 -0.042 0.000 2.057 42 K HA -0.241 4.011 4.320 -0.113 0.000 0.207 42 K C 1.352 177.934 176.600 -0.030 0.000 1.049 42 K CA 2.941 59.147 56.287 -0.134 0.000 0.931 42 K CB -0.116 32.123 32.500 -0.435 0.000 0.714 42 K HN 0.036 8.260 8.250 -0.032 0.008 0.440 43 C N -3.417 115.943 119.300 0.099 0.000 2.450 43 C HA -0.059 4.554 4.460 0.255 0.000 0.279 43 C C 1.868 176.912 174.990 0.090 0.000 1.335 43 C CA 1.208 60.338 59.018 0.188 0.000 1.749 43 C CB -1.340 26.536 27.740 0.228 0.000 1.963 43 C HN -0.399 7.902 8.230 0.119 0.000 0.501 44 Q N 0.947 120.777 119.800 0.049 0.000 1.911 44 Q HA -0.094 4.257 4.340 0.019 0.000 0.202 44 Q C 0.372 176.382 176.000 0.018 0.000 0.976 44 Q CA 1.649 57.466 55.803 0.022 0.000 0.845 44 Q CB 0.826 29.568 28.738 0.007 0.000 0.903 44 Q HN -0.476 7.727 8.270 0.048 0.096 0.437 45 L N -0.288 120.940 121.223 0.008 0.000 2.453 45 L HA -0.055 4.288 4.340 0.006 0.000 0.272 45 L C 0.241 177.114 176.870 0.006 0.000 1.182 45 L CA 0.134 54.976 54.840 0.004 0.000 0.858 45 L CB 0.277 42.334 42.059 -0.003 0.000 1.120 45 L HN -0.230 8.003 8.230 0.005 0.000 0.474 46 K N 0.662 121.068 120.400 0.010 0.000 2.202 46 K HA 0.038 4.371 4.320 0.021 0.000 0.201 46 K C 0.389 176.993 176.600 0.006 0.000 1.051 46 K CA 0.645 56.941 56.287 0.015 0.000 0.977 46 K CB 1.056 33.569 32.500 0.021 0.000 0.792 46 K HN 0.249 8.504 8.250 0.009 0.000 0.469 47 G N 0.000 108.801 108.800 0.002 0.000 0.000 47 G HA2 0.000 nan 3.960 nan 0.000 0.000 47 G HA3 0.000 3.962 3.960 0.003 0.000 0.000 47 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 47 G HN 0.000 8.292 8.290 0.003 0.000 0.000