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 2wrj_1_6 DATA FIRST_RESID 5 DATA SEQUENCE VRIKLLLECT ECKRRNYATE KNKRNTPNKL ELRKYCPWCR KHTVHREVKI 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.091 176.094 -0.004 0.000 1.182 5 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 5 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 6 R N 0.840 121.338 120.500 -0.004 0.000 2.543 6 R HA 0.812 5.152 4.340 -0.000 0.000 0.268 6 R C 0.372 176.671 176.300 -0.002 0.000 1.067 6 R CA -0.282 55.816 56.100 -0.003 0.000 1.142 6 R CB 0.082 30.380 30.300 -0.003 0.000 1.110 6 R HN 0.662 nan 8.270 nan 0.000 0.549 7 I N -1.376 119.193 120.570 -0.002 0.000 5.449 7 I HA -0.351 3.819 4.170 -0.000 0.000 0.151 7 I C 1.035 177.151 176.117 -0.002 0.000 1.812 7 I CA 1.575 62.874 61.300 -0.001 0.000 1.955 7 I CB -1.218 36.782 38.000 -0.001 0.000 3.341 7 I HN 0.648 nan 8.210 nan 0.000 0.175 8 K N 1.130 121.528 120.400 -0.003 0.000 2.474 8 K HA 0.391 4.711 4.320 -0.000 0.000 0.202 8 K C 0.262 176.860 176.600 -0.004 0.000 1.248 8 K CA 0.245 56.529 56.287 -0.003 0.000 0.946 8 K CB 0.316 32.814 32.500 -0.004 0.000 1.102 8 K HN 0.251 nan 8.250 nan 0.000 0.541 9 L N 2.708 123.928 121.223 -0.004 0.000 4.674 9 L HA -0.173 4.167 4.340 -0.000 0.000 0.582 9 L C -0.238 176.628 176.870 -0.006 0.000 1.054 9 L CA 0.983 55.820 54.840 -0.005 0.000 0.458 9 L CB -1.885 40.172 42.059 -0.003 0.000 0.348 9 L HN 0.227 nan 8.230 nan 0.000 1.168 10 L N 2.880 124.099 121.223 -0.008 0.000 2.453 10 L HA 0.819 5.159 4.340 -0.000 0.000 0.261 10 L C 0.309 177.175 176.870 -0.007 0.000 1.179 10 L CA -0.992 53.842 54.840 -0.010 0.000 0.813 10 L CB 1.147 43.198 42.059 -0.014 0.000 1.110 10 L HN 0.905 nan 8.230 nan 0.000 0.466 11 L N -0.206 121.012 121.223 -0.007 0.000 2.801 11 L HA 0.693 5.033 4.340 -0.000 0.000 0.264 11 L C -1.260 175.617 176.870 0.012 0.000 1.086 11 L CA -0.750 54.093 54.840 0.005 0.000 0.920 11 L CB 1.492 43.556 42.059 0.009 0.000 1.529 11 L HN 0.847 nan 8.230 nan 0.000 0.399 12 E N -0.146 120.085 120.200 0.051 0.000 2.369 12 E HA 0.727 5.077 4.350 -0.000 0.000 0.270 12 E C -1.335 175.353 176.600 0.146 0.000 0.909 12 E CA -0.585 55.877 56.400 0.104 0.000 0.775 12 E CB 2.272 32.065 29.700 0.155 0.000 1.270 12 E HN 0.684 nan 8.360 nan 0.000 0.445 13 C N 0.857 120.248 119.300 0.152 0.000 2.454 13 C HA 0.772 5.232 4.460 -0.000 0.000 0.336 13 C C -0.046 175.076 174.990 0.220 0.000 1.189 13 C CA -0.513 58.587 59.018 0.137 0.000 1.877 13 C CB 1.342 29.080 27.740 -0.003 0.000 2.348 13 C HN 0.699 nan 8.230 nan 0.000 0.508 14 T N 1.697 116.305 114.554 0.090 0.000 2.881 14 T HA 0.283 4.633 4.350 -0.000 0.000 0.291 14 T C -0.543 173.857 174.700 -0.500 0.000 0.990 14 T CA -0.255 61.719 62.100 -0.209 0.000 0.976 14 T CB 0.736 69.330 68.868 -0.457 0.000 0.970 14 T HN 0.876 nan 8.240 nan 0.000 0.438 15 E N 4.250 123.876 120.200 -0.956 0.000 2.413 15 E HA 0.101 4.451 4.350 -0.000 0.000 0.263 15 E C 0.301 176.639 176.600 -0.436 0.000 1.015 15 E CA -0.416 55.334 56.400 -1.084 0.000 0.916 15 E CB 0.397 29.754 29.700 -0.572 0.000 0.947 15 E HN 0.761 nan 8.360 nan 0.000 0.440 16 C N 3.032 122.164 119.300 -0.280 0.000 2.978 16 C HA -0.018 4.442 4.460 -0.000 0.000 0.253 16 C C 0.543 175.451 174.990 -0.135 0.000 1.533 16 C CA 0.294 59.215 59.018 -0.161 0.000 1.858 16 C CB -0.703 26.979 27.740 -0.095 0.000 2.015 16 C HN 1.041 nan 8.230 nan 0.000 0.643 17 K N -0.524 119.823 120.400 -0.088 0.000 3.096 17 K HA -0.172 4.148 4.320 -0.000 0.000 0.266 17 K C 0.191 176.740 176.600 -0.085 0.000 1.043 17 K CA 0.879 57.126 56.287 -0.068 0.000 0.758 17 K CB -1.557 30.909 32.500 -0.057 0.000 1.260 17 K HN 0.678 nan 8.250 nan 0.000 0.481 18 R N -0.411 120.030 120.500 -0.099 0.000 2.921 18 R HA -0.348 3.992 4.340 -0.000 0.000 0.693 18 R C 1.096 177.301 176.300 -0.159 0.000 0.609 18 R CA 1.960 57.989 56.100 -0.119 0.000 2.069 18 R CB 0.015 30.272 30.300 -0.072 0.000 0.660 18 R HN 0.463 nan 8.270 nan 0.000 0.657 19 R N -0.489 119.896 120.500 -0.191 0.000 3.738 19 R HA -0.385 3.955 4.340 -0.000 0.000 0.392 19 R C -0.250 175.742 176.300 -0.513 0.000 0.449 19 R CA 2.400 58.346 56.100 -0.257 0.000 0.983 19 R CB -1.779 28.506 30.300 -0.026 0.000 0.754 19 R HN 0.954 nan 8.270 nan 0.000 0.469 20 N N 0.875 119.467 118.700 -0.180 0.000 1.456 20 N HA -0.228 4.512 4.740 -0.000 0.000 0.403 20 N C -0.449 174.958 175.510 -0.171 0.000 1.161 20 N CA 1.819 54.833 53.050 -0.060 0.000 0.753 20 N CB -0.174 38.298 38.487 -0.025 0.000 0.949 20 N HN 0.327 nan 8.380 nan 0.000 0.554 21 Y N -0.371 119.996 120.300 0.111 0.000 2.686 21 Y HA 0.686 5.236 4.550 -0.000 0.000 0.330 21 Y C 0.898 176.893 175.900 0.158 0.000 1.082 21 Y CA -0.306 57.874 58.100 0.132 0.000 1.158 21 Y CB 1.323 39.827 38.460 0.073 0.000 1.333 21 Y HN 0.540 nan 8.280 nan 0.000 0.519 22 A N -0.803 122.201 122.820 0.307 0.000 1.570 22 A HA 0.360 4.680 4.320 -0.000 0.000 0.212 22 A C 0.292 177.906 177.584 0.050 0.000 1.855 22 A CA 0.548 52.669 52.037 0.139 0.000 1.415 22 A CB -0.684 18.338 19.000 0.036 0.000 1.376 22 A HN 1.383 nan 8.150 nan 0.000 0.370 23 T N -0.169 114.403 114.554 0.030 0.000 0.547 23 T HA -0.054 4.296 4.350 -0.000 0.000 0.773 23 T C -0.342 174.325 174.700 -0.056 0.000 0.992 23 T CA 1.360 63.455 62.100 -0.008 0.000 4.073 23 T CB -0.909 67.962 68.868 0.004 0.000 2.301 23 T HN 0.818 nan 8.240 nan 0.000 0.397 24 E N 2.847 123.010 120.200 -0.061 0.000 4.039 24 E HA 0.620 4.970 4.350 -0.000 0.000 0.144 24 E C -0.273 176.306 176.600 -0.036 0.000 1.036 24 E CA -0.896 55.468 56.400 -0.060 0.000 0.882 24 E CB 0.854 30.496 29.700 -0.097 0.000 1.874 24 E HN 0.871 nan 8.360 nan 0.000 0.392 25 K N 0.614 120.994 120.400 -0.033 0.000 2.546 25 K HA 0.333 4.653 4.320 -0.000 0.000 0.264 25 K C -0.779 175.811 176.600 -0.017 0.000 0.937 25 K CA -0.414 55.861 56.287 -0.020 0.000 0.833 25 K CB 1.892 34.382 32.500 -0.016 0.000 1.378 25 K HN 0.303 nan 8.250 nan 0.000 0.432 26 N N 1.308 120.001 118.700 -0.011 0.000 2.996 26 N HA 0.314 5.054 4.740 -0.000 0.000 0.312 26 N C -0.287 175.220 175.510 -0.006 0.000 1.362 26 N CA -0.432 52.613 53.050 -0.008 0.000 0.714 26 N CB 0.307 38.792 38.487 -0.005 0.000 1.171 26 N HN 0.458 nan 8.380 nan 0.000 0.478 27 K N 0.269 120.667 120.400 -0.003 0.000 3.109 27 K HA 0.093 4.413 4.320 -0.000 0.000 0.115 27 K C 0.217 176.817 176.600 -0.001 0.000 0.976 27 K CA -0.019 56.266 56.287 -0.002 0.000 1.044 27 K CB -0.402 32.097 32.500 -0.002 0.000 0.724 27 K HN 0.589 nan 8.250 nan 0.000 0.350 28 R N 0.235 120.735 120.500 -0.001 0.000 3.440 28 R HA -0.414 3.926 4.340 -0.000 0.000 0.591 28 R C 1.444 177.745 176.300 0.001 0.000 0.249 28 R CA 2.861 58.961 56.100 0.000 0.000 1.105 28 R CB -1.848 28.453 30.300 0.001 0.000 0.666 28 R HN 0.506 nan 8.270 nan 0.000 0.426 29 N N 0.751 119.452 118.700 0.001 0.000 2.036 29 N HA -0.149 4.591 4.740 -0.000 0.000 0.195 29 N C 0.737 176.247 175.510 0.001 0.000 1.037 29 N CA 2.120 55.170 53.050 0.001 0.000 0.855 29 N CB -0.576 37.911 38.487 0.001 0.000 1.033 29 N HN 0.384 nan 8.380 nan 0.000 0.423 30 T N 1.295 115.849 114.554 0.000 0.000 2.856 30 T HA 0.039 4.389 4.350 -0.000 0.000 0.329 30 T C -2.424 172.277 174.700 0.001 0.000 1.094 30 T CA -0.955 61.146 62.100 0.000 0.000 1.112 30 T CB 0.143 69.011 68.868 0.000 0.000 1.009 30 T HN 0.130 nan 8.240 nan 0.000 0.550 31 P HA -0.065 nan 4.420 nan 0.000 0.140 31 P C -0.959 176.342 177.300 0.001 0.000 0.817 31 P CA 0.819 63.920 63.100 0.001 0.000 1.248 31 P CB -0.348 31.352 31.700 0.002 0.000 1.542 32 N N 1.869 120.570 118.700 0.002 0.000 2.616 32 N HA 0.097 4.837 4.740 -0.000 0.000 0.281 32 N C 0.027 175.538 175.510 0.002 0.000 1.145 32 N CA -0.590 52.461 53.050 0.002 0.000 0.919 32 N CB 1.910 40.398 38.487 0.001 0.000 1.509 32 N HN 0.131 nan 8.380 nan 0.000 0.537 33 K N 2.020 122.422 120.400 0.003 0.000 4.183 33 K HA 0.465 4.785 4.320 -0.000 0.000 0.171 33 K C -0.378 176.225 176.600 0.005 0.000 1.146 33 K CA -0.073 56.216 56.287 0.004 0.000 1.795 33 K CB 0.465 32.968 32.500 0.004 0.000 2.483 33 K HN 0.328 nan 8.250 nan 0.000 0.523 34 L N 1.598 122.824 121.223 0.006 0.000 2.342 34 L HA 0.319 4.659 4.340 -0.000 0.000 0.271 34 L C -0.629 176.246 176.870 0.008 0.000 1.008 34 L CA -0.878 53.966 54.840 0.007 0.000 0.818 34 L CB 1.862 43.926 42.059 0.008 0.000 1.296 34 L HN 0.483 nan 8.230 nan 0.000 0.427 35 E N 2.086 122.291 120.200 0.008 0.000 2.373 35 E HA 0.528 4.878 4.350 -0.000 0.000 0.263 35 E C -1.345 175.264 176.600 0.015 0.000 1.073 35 E CA -0.055 56.349 56.400 0.006 0.000 0.894 35 E CB 1.104 30.804 29.700 -0.000 0.000 1.008 35 E HN 0.334 nan 8.360 nan 0.000 0.420 36 L N 3.617 124.851 121.223 0.019 0.000 3.138 36 L HA 0.296 4.636 4.340 -0.000 0.000 0.248 36 L C -1.859 175.037 176.870 0.044 0.000 0.954 36 L CA 0.045 54.906 54.840 0.036 0.000 1.147 36 L CB 0.404 42.480 42.059 0.028 0.000 1.648 36 L HN 0.739 nan 8.230 nan 0.000 0.567 37 R N 2.995 123.535 120.500 0.067 0.000 2.535 37 R HA 0.505 4.845 4.340 -0.000 0.000 0.274 37 R C -0.978 175.419 176.300 0.163 0.000 1.090 37 R CA -1.104 55.047 56.100 0.085 0.000 0.930 37 R CB 1.622 31.957 30.300 0.059 0.000 1.223 37 R HN 0.369 nan 8.270 nan 0.000 0.441 38 K N 2.073 122.555 120.400 0.136 0.000 2.543 38 K HA -0.090 4.230 4.320 -0.000 0.000 0.279 38 K C -1.382 175.364 176.600 0.244 0.000 1.001 38 K CA 1.049 57.420 56.287 0.140 0.000 1.088 38 K CB 0.250 32.748 32.500 -0.005 0.000 0.863 38 K HN 0.563 nan 8.250 nan 0.000 0.488 39 Y N 1.757 122.118 120.300 0.101 0.000 2.592 39 Y HA 0.244 4.794 4.550 -0.000 0.000 0.334 39 Y C -1.041 175.098 175.900 0.399 0.000 1.136 39 Y CA -1.069 57.067 58.100 0.060 0.000 1.042 39 Y CB 1.406 39.573 38.460 -0.489 0.000 1.325 39 Y HN 0.703 nan 8.280 nan 0.000 0.457 40 C N 7.193 126.627 119.300 0.223 0.000 2.307 40 C HA 0.777 5.237 4.460 -0.000 0.000 0.340 40 C C -2.705 172.386 174.990 0.169 0.000 1.275 40 C CA -1.581 57.462 59.018 0.041 0.000 1.811 40 C CB -0.017 27.372 27.740 -0.585 0.000 2.372 40 C HN 0.516 nan 8.230 nan 0.000 0.531 41 P HA 0.178 nan 4.420 nan 0.000 0.307 41 P C 0.839 178.315 177.300 0.294 0.000 1.412 41 P CA -0.601 62.684 63.100 0.309 0.000 0.985 41 P CB 0.996 32.893 31.700 0.329 0.000 1.098 42 W N 3.456 124.787 121.300 0.052 0.000 2.288 42 W HA -0.283 4.377 4.660 -0.000 0.000 0.346 42 W C 0.071 176.597 176.519 0.011 0.000 1.402 42 W CA 1.054 58.411 57.345 0.021 0.000 1.311 42 W CB -0.691 28.787 29.460 0.031 0.000 1.100 42 W HN 0.221 nan 8.180 nan 0.000 0.468 43 C N 3.245 122.638 119.300 0.155 0.000 2.625 43 C HA 0.194 4.654 4.460 -0.000 0.000 0.398 43 C C 0.542 175.509 174.990 -0.038 0.000 1.405 43 C CA 0.701 59.702 59.018 -0.029 0.000 1.398 43 C CB -2.506 25.254 27.740 0.033 0.000 2.318 43 C HN 0.490 nan 8.230 nan 0.000 0.623 44 R N 1.272 121.700 120.500 -0.120 0.000 4.168 44 R HA -0.101 4.239 4.340 -0.000 0.000 0.173 44 R C 0.187 176.441 176.300 -0.076 0.000 0.241 44 R CA 0.461 56.508 56.100 -0.087 0.000 0.706 44 R CB -0.783 29.495 30.300 -0.036 0.000 1.073 44 R HN 0.608 nan 8.270 nan 0.000 0.523 45 K N -0.120 120.256 120.400 -0.040 0.000 2.989 45 K HA 0.425 4.745 4.320 -0.000 0.000 0.260 45 K C -0.272 176.301 176.600 -0.046 0.000 0.982 45 K CA -0.873 55.379 56.287 -0.059 0.000 1.553 45 K CB 0.119 32.609 32.500 -0.018 0.000 3.152 45 K HN 0.308 nan 8.250 nan 0.000 0.970 46 H N 0.212 119.305 119.070 0.038 0.000 2.481 46 H HA 0.213 4.769 4.556 -0.000 0.000 0.339 46 H C 0.056 175.433 175.328 0.081 0.000 1.131 46 H CA 0.394 56.475 56.048 0.056 0.000 1.301 46 H CB 2.035 31.808 29.762 0.018 0.000 1.476 46 H HN 0.509 nan 8.280 nan 0.000 0.529 47 T N 0.731 115.477 114.554 0.320 0.000 1.730 47 T HA 0.326 4.676 4.350 -0.000 0.000 0.172 47 T C 0.798 175.633 174.700 0.225 0.000 0.692 47 T CA 1.107 63.332 62.100 0.208 0.000 1.059 47 T CB -0.190 68.752 68.868 0.122 0.000 3.166 47 T HN 0.368 nan 8.240 nan 0.000 0.409 48 V N -1.998 118.065 119.914 0.248 0.000 4.178 48 V HA 0.563 4.683 4.120 -0.000 0.000 0.173 48 V C -0.277 176.046 176.094 0.383 0.000 1.265 48 V CA 0.635 63.076 62.300 0.235 0.000 1.269 48 V CB -1.012 30.863 31.823 0.087 0.000 1.466 48 V HN 1.056 nan 8.190 nan 0.000 0.573 49 H N 1.956 121.053 119.070 0.045 0.000 4.744 49 H HA 0.119 4.675 4.556 -0.000 0.000 0.269 49 H C -0.078 175.246 175.328 -0.006 0.000 0.559 49 H CA 0.676 56.732 56.048 0.012 0.000 0.714 49 H CB -0.363 29.414 29.762 0.024 0.000 0.942 49 H HN 1.038 nan 8.280 nan 0.000 0.311 50 R N 1.195 121.749 120.500 0.089 0.000 2.855 50 R HA 0.642 4.982 4.340 -0.000 0.000 0.266 50 R C -0.417 175.907 176.300 0.040 0.000 1.034 50 R CA -1.124 55.003 56.100 0.044 0.000 0.944 50 R CB 2.094 32.402 30.300 0.013 0.000 1.219 50 R HN 0.640 nan 8.270 nan 0.000 0.474 51 E N 0.493 120.710 120.200 0.028 0.000 2.585 51 E HA 0.353 4.703 4.350 -0.000 0.000 0.256 51 E C -1.017 175.610 176.600 0.046 0.000 1.383 51 E CA -0.490 55.928 56.400 0.031 0.000 1.029 51 E CB 0.945 30.656 29.700 0.019 0.000 1.044 51 E HN 0.337 nan 8.360 nan 0.000 0.595 52 V N 1.023 120.973 119.914 0.060 0.000 2.731 52 V HA 0.055 4.175 4.120 -0.000 0.000 0.275 52 V C -0.561 175.589 176.094 0.093 0.000 1.859 52 V CA 0.129 62.475 62.300 0.077 0.000 0.858 52 V CB 1.276 33.156 31.823 0.095 0.000 1.365 52 V HN 1.040 nan 8.190 nan 0.000 0.394 53 K N 1.987 122.434 120.400 0.079 0.000 1.867 53 K HA -0.256 4.064 4.320 -0.000 0.000 0.140 53 K C 0.213 176.831 176.600 0.030 0.000 1.408 53 K CA 2.381 58.703 56.287 0.058 0.000 0.461 53 K CB -1.432 31.112 32.500 0.074 0.000 0.594 53 K HN 2.045 nan 8.250 nan 0.000 0.888 54 I N 0.000 120.576 120.570 0.011 0.000 0.000 54 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 54 I CA 0.000 61.298 61.300 -0.004 0.000 0.000 54 I CB 0.000 37.986 38.000 -0.023 0.000 0.000 54 I HN 0.000 nan 8.210 nan 0.000 0.000