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_7 DATA FIRST_RESID 1 DATA SEQUENCE MKRTWQPNRR KRAKTHGFRA RMRTPGGRKV LKRRRQKGRW RLTPAVRKR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 1.914 122.318 120.400 0.008 0.000 2.402 2 K HA 0.170 4.490 4.320 0.000 0.000 0.279 2 K C -0.521 176.090 176.600 0.018 0.000 1.082 2 K CA 0.109 56.400 56.287 0.007 0.000 1.080 2 K CB 0.298 32.797 32.500 -0.002 0.000 0.899 2 K HN 0.331 nan 8.250 nan 0.000 0.469 3 R N 1.053 121.572 120.500 0.031 0.000 2.543 3 R HA 0.029 4.369 4.340 0.000 0.000 0.268 3 R C 1.646 177.985 176.300 0.065 0.000 1.067 3 R CA -0.211 55.919 56.100 0.051 0.000 1.142 3 R CB 0.625 30.965 30.300 0.066 0.000 1.110 3 R HN 0.743 nan 8.270 nan 0.000 0.549 4 T N 0.646 115.252 114.554 0.087 0.000 2.594 4 T HA -0.209 4.141 4.350 0.000 0.000 0.266 4 T C 0.414 175.210 174.700 0.160 0.000 1.070 4 T CA 1.134 63.301 62.100 0.113 0.000 1.166 4 T CB -0.113 68.831 68.868 0.127 0.000 0.862 4 T HN 0.583 nan 8.240 nan 0.000 0.436 5 W N 3.031 124.337 121.300 0.011 0.000 2.481 5 W HA 0.340 5.001 4.660 0.000 0.000 0.320 5 W C -0.951 175.576 176.519 0.013 0.000 1.209 5 W CA -0.811 56.543 57.345 0.014 0.000 1.400 5 W CB 0.210 29.677 29.460 0.012 0.000 1.361 5 W HN 0.338 nan 8.180 nan 0.000 0.456 6 Q N 8.108 127.560 119.800 -0.580 0.000 2.508 6 Q HA 0.226 4.566 4.340 0.000 0.000 0.247 6 Q C -1.809 173.650 176.000 -0.901 0.000 1.047 6 Q CA -1.699 53.776 55.803 -0.546 0.000 0.783 6 Q CB 1.013 29.582 28.738 -0.281 0.000 1.172 6 Q HN 0.389 nan 8.270 nan 0.000 0.515 7 P HA -0.028 nan 4.420 nan 0.000 0.266 7 P C -0.522 176.541 177.300 -0.395 0.000 1.193 7 P CA 0.198 62.767 63.100 -0.884 0.000 0.770 7 P CB 0.920 32.474 31.700 -0.244 0.000 0.836 8 N N 0.857 119.412 118.700 -0.242 0.000 2.666 8 N HA 0.104 4.844 4.740 0.000 0.000 0.260 8 N C 0.799 176.303 175.510 -0.010 0.000 1.077 8 N CA -0.650 52.336 53.050 -0.107 0.000 1.026 8 N CB 1.184 39.596 38.487 -0.125 0.000 1.653 8 N HN 0.120 nan 8.380 nan 0.000 0.533 9 R N 1.471 121.983 120.500 0.019 0.000 2.066 9 R HA -0.052 4.288 4.340 0.000 0.000 0.232 9 R C 2.150 178.476 176.300 0.044 0.000 1.131 9 R CA 1.109 57.240 56.100 0.052 0.000 0.955 9 R CB -0.159 30.168 30.300 0.045 0.000 0.851 9 R HN 0.544 nan 8.270 nan 0.000 0.432 10 R N 1.407 121.919 120.500 0.020 0.000 2.091 10 R HA -0.220 4.120 4.340 0.000 0.000 0.238 10 R C 2.070 178.378 176.300 0.014 0.000 1.136 10 R CA 1.964 58.074 56.100 0.015 0.000 0.959 10 R CB -0.063 30.238 30.300 0.001 0.000 0.856 10 R HN -0.068 nan 8.270 nan 0.000 0.437 11 K N 0.857 121.259 120.400 0.003 0.000 1.973 11 K HA -0.167 4.153 4.320 0.000 0.000 0.212 11 K C 2.137 178.754 176.600 0.027 0.000 1.047 11 K CA 2.018 58.302 56.287 -0.005 0.000 0.937 11 K CB -0.445 32.037 32.500 -0.030 0.000 0.721 11 K HN 0.103 nan 8.250 nan 0.000 0.440 12 R N -0.390 120.165 120.500 0.092 0.000 2.134 12 R HA -0.227 4.113 4.340 0.000 0.000 0.248 12 R C 2.095 178.490 176.300 0.158 0.000 1.143 12 R CA 2.017 58.236 56.100 0.198 0.000 0.957 12 R CB -0.568 29.880 30.300 0.246 0.000 0.867 12 R HN 0.391 nan 8.270 nan 0.000 0.441 13 A N 0.448 123.332 122.820 0.105 0.000 1.874 13 A HA -0.084 4.236 4.320 0.000 0.000 0.214 13 A C 1.883 179.502 177.584 0.058 0.000 1.189 13 A CA 1.224 53.317 52.037 0.093 0.000 0.615 13 A CB -0.243 18.803 19.000 0.077 0.000 0.830 13 A HN 0.255 nan 8.150 nan 0.000 0.443 14 K N -0.685 119.731 120.400 0.027 0.000 2.362 14 K HA -0.064 4.256 4.320 0.000 0.000 0.200 14 K C 1.656 178.234 176.600 -0.037 0.000 1.046 14 K CA 1.531 57.819 56.287 0.002 0.000 0.952 14 K CB -0.127 32.369 32.500 -0.007 0.000 0.753 14 K HN 0.505 nan 8.250 nan 0.000 0.466 15 T N -0.558 113.947 114.554 -0.083 0.000 2.898 15 T HA 0.019 4.369 4.350 0.000 0.000 0.241 15 T C 1.391 175.925 174.700 -0.277 0.000 1.024 15 T CA 0.609 62.566 62.100 -0.237 0.000 1.174 15 T CB 0.003 68.617 68.868 -0.424 0.000 0.873 15 T HN 0.245 nan 8.240 nan 0.000 0.422 16 H N 0.512 119.614 119.070 0.052 0.000 2.648 16 H HA 0.354 4.910 4.556 0.000 0.000 0.265 16 H C 1.556 176.914 175.328 0.049 0.000 0.961 16 H CA -0.060 56.014 56.048 0.045 0.000 1.185 16 H CB -0.461 29.334 29.762 0.054 0.000 1.449 16 H HN 0.341 nan 8.280 nan 0.000 0.523 17 G N 0.791 109.683 108.800 0.155 0.000 3.014 17 G HA2 -0.193 3.767 3.960 0.000 0.000 0.239 17 G HA3 -0.193 3.767 3.960 0.000 0.000 0.239 17 G C 0.832 175.824 174.900 0.155 0.000 1.249 17 G CA 0.012 45.205 45.100 0.154 0.000 0.867 17 G HN 0.247 nan 8.290 nan 0.000 0.607 18 F N 0.849 120.831 119.950 0.052 0.000 1.997 18 F HA -0.154 4.373 4.527 0.000 0.000 0.296 18 F C 3.026 178.846 175.800 0.033 0.000 1.160 18 F CA 2.316 60.340 58.000 0.041 0.000 1.176 18 F CB -0.198 38.821 39.000 0.033 0.000 0.964 18 F HN 0.451 nan 8.300 nan 0.000 0.484 19 R N 0.348 121.035 120.500 0.312 0.000 2.154 19 R HA -0.228 4.112 4.340 0.000 0.000 0.248 19 R C 2.319 178.633 176.300 0.023 0.000 1.155 19 R CA 1.173 57.370 56.100 0.163 0.000 0.979 19 R CB -0.964 29.440 30.300 0.173 0.000 0.869 19 R HN 0.477 nan 8.270 nan 0.000 0.452 20 A N 1.441 124.276 122.820 0.024 0.000 1.851 20 A HA -0.174 4.146 4.320 0.000 0.000 0.216 20 A C 2.016 179.571 177.584 -0.047 0.000 1.195 20 A CA 1.273 53.307 52.037 -0.005 0.000 0.622 20 A CB -0.294 18.711 19.000 0.009 0.000 0.831 20 A HN 0.118 nan 8.150 nan 0.000 0.444 21 R N -0.943 119.504 120.500 -0.088 0.000 2.096 21 R HA -0.030 4.310 4.340 0.000 0.000 0.235 21 R C 1.785 177.986 176.300 -0.165 0.000 1.127 21 R CA 1.111 57.136 56.100 -0.125 0.000 0.968 21 R CB -0.762 29.433 30.300 -0.176 0.000 0.861 21 R HN 0.447 nan 8.270 nan 0.000 0.440 22 M N 0.488 119.945 119.600 -0.238 0.000 2.629 22 M HA -0.064 4.417 4.480 0.000 0.000 0.257 22 M C 1.669 177.920 176.300 -0.083 0.000 1.071 22 M CA 1.159 56.342 55.300 -0.196 0.000 1.077 22 M CB -0.523 31.958 32.600 -0.199 0.000 1.423 22 M HN 0.111 nan 8.290 nan 0.000 0.508 23 R N -1.191 119.274 120.500 -0.059 0.000 2.103 23 R HA 0.056 4.397 4.340 0.000 0.000 0.212 23 R C 1.031 177.314 176.300 -0.029 0.000 1.107 23 R CA 0.486 56.568 56.100 -0.030 0.000 1.025 23 R CB -0.166 30.124 30.300 -0.018 0.000 0.929 23 R HN 0.211 nan 8.270 nan 0.000 0.456 24 T N 3.184 117.718 114.554 -0.033 0.000 2.851 24 T HA 0.118 4.468 4.350 0.000 0.000 0.298 24 T C -1.851 172.832 174.700 -0.028 0.000 0.977 24 T CA -1.973 60.111 62.100 -0.026 0.000 1.126 24 T CB 1.242 70.097 68.868 -0.022 0.000 0.916 24 T HN 0.022 nan 8.240 nan 0.000 0.529 25 P HA 0.099 nan 4.420 nan 0.000 0.242 25 P C 0.901 178.191 177.300 -0.018 0.000 1.198 25 P CA 0.478 63.567 63.100 -0.018 0.000 0.756 25 P CB -0.148 31.544 31.700 -0.012 0.000 0.911 26 G N -0.235 108.554 108.800 -0.019 0.000 2.826 26 G HA2 0.094 4.054 3.960 0.000 0.000 0.197 26 G HA3 0.094 4.054 3.960 0.000 0.000 0.197 26 G C 1.655 176.542 174.900 -0.022 0.000 1.072 26 G CA 0.511 45.602 45.100 -0.016 0.000 0.733 26 G HN 0.277 nan 8.290 nan 0.000 0.674 27 G N 0.720 109.503 108.800 -0.029 0.000 2.432 27 G HA2 -0.149 3.811 3.960 0.000 0.000 0.219 27 G HA3 -0.149 3.811 3.960 0.000 0.000 0.219 27 G C 1.787 176.646 174.900 -0.068 0.000 1.135 27 G CA 0.730 45.805 45.100 -0.042 0.000 0.767 27 G HN 0.366 nan 8.290 nan 0.000 0.550 28 R N 0.027 120.487 120.500 -0.066 0.000 2.092 28 R HA 0.024 4.364 4.340 0.000 0.000 0.231 28 R C 2.530 178.799 176.300 -0.051 0.000 1.119 28 R CA 1.184 57.240 56.100 -0.074 0.000 0.970 28 R CB -0.146 30.122 30.300 -0.055 0.000 0.864 28 R HN 0.263 nan 8.270 nan 0.000 0.440 29 K N 0.081 120.462 120.400 -0.033 0.000 2.217 29 K HA -0.040 4.280 4.320 0.000 0.000 0.202 29 K C 1.947 178.535 176.600 -0.019 0.000 1.051 29 K CA 0.775 57.049 56.287 -0.021 0.000 0.952 29 K CB 0.147 32.639 32.500 -0.013 0.000 0.736 29 K HN 0.008 nan 8.250 nan 0.000 0.453 30 V N 1.990 121.890 119.914 -0.024 0.000 2.332 30 V HA -0.275 3.845 4.120 0.000 0.000 0.248 30 V C 2.189 178.272 176.094 -0.018 0.000 1.055 30 V CA 1.666 63.956 62.300 -0.017 0.000 1.038 30 V CB -0.452 31.361 31.823 -0.016 0.000 0.651 30 V HN 0.278 nan 8.190 nan 0.000 0.450 31 L N -0.273 120.927 121.223 -0.037 0.000 2.027 31 L HA -0.173 4.167 4.340 0.000 0.000 0.206 31 L C 2.582 179.449 176.870 -0.005 0.000 1.074 31 L CA 1.892 56.714 54.840 -0.030 0.000 0.745 31 L CB -0.643 41.368 42.059 -0.080 0.000 0.898 31 L HN 0.275 nan 8.230 nan 0.000 0.433 32 K N 0.254 120.648 120.400 -0.010 0.000 2.209 32 K HA -0.165 4.155 4.320 0.000 0.000 0.204 32 K C 2.233 178.837 176.600 0.007 0.000 1.048 32 K CA 1.165 57.453 56.287 0.002 0.000 0.940 32 K CB 0.109 32.607 32.500 -0.003 0.000 0.729 32 K HN 0.235 nan 8.250 nan 0.000 0.451 33 R N -0.334 120.168 120.500 0.004 0.000 2.100 33 R HA 0.052 4.392 4.340 0.000 0.000 0.220 33 R C 2.298 178.606 176.300 0.014 0.000 1.091 33 R CA 0.709 56.813 56.100 0.007 0.000 0.986 33 R CB 0.048 30.349 30.300 0.002 0.000 0.888 33 R HN 0.135 nan 8.270 nan 0.000 0.444 34 R N 0.149 120.659 120.500 0.017 0.000 2.115 34 R HA -0.015 4.325 4.340 0.000 0.000 0.226 34 R C 2.226 178.553 176.300 0.046 0.000 1.100 34 R CA 0.958 57.075 56.100 0.030 0.000 0.980 34 R CB -0.018 30.301 30.300 0.032 0.000 0.875 34 R HN 0.152 nan 8.270 nan 0.000 0.445 35 R N 0.530 121.055 120.500 0.043 0.000 2.061 35 R HA -0.160 4.180 4.340 0.000 0.000 0.230 35 R C 2.417 178.744 176.300 0.045 0.000 1.140 35 R CA 1.563 57.692 56.100 0.050 0.000 0.940 35 R CB -0.382 29.943 30.300 0.042 0.000 0.839 35 R HN 0.251 nan 8.270 nan 0.000 0.429 36 Q N 1.405 121.225 119.800 0.033 0.000 2.077 36 Q HA -0.245 4.095 4.340 0.000 0.000 0.206 36 Q C 1.957 177.977 176.000 0.033 0.000 0.989 36 Q CA 1.854 57.675 55.803 0.029 0.000 0.853 36 Q CB -0.039 28.711 28.738 0.020 0.000 0.907 36 Q HN 0.153 nan 8.270 nan 0.000 0.418 37 K N -0.501 119.918 120.400 0.032 0.000 2.442 37 K HA -0.046 4.274 4.320 0.000 0.000 0.198 37 K C 0.157 176.789 176.600 0.053 0.000 1.042 37 K CA 0.724 57.030 56.287 0.031 0.000 0.958 37 K CB -0.274 32.237 32.500 0.020 0.000 0.766 37 K HN 0.463 nan 8.250 nan 0.000 0.474 38 G N 2.262 111.104 108.800 0.070 0.000 2.462 38 G HA2 -0.230 3.730 3.960 0.000 0.000 0.283 38 G HA3 -0.230 3.730 3.960 0.000 0.000 0.283 38 G C -0.698 174.303 174.900 0.169 0.000 1.043 38 G CA -0.093 45.075 45.100 0.114 0.000 1.300 38 G HN 0.193 nan 8.290 nan 0.000 0.518 39 R N -0.545 120.048 120.500 0.156 0.000 2.486 39 R HA 0.409 4.749 4.340 0.000 0.000 0.286 39 R C 0.792 177.288 176.300 0.325 0.000 0.999 39 R CA -0.827 55.377 56.100 0.174 0.000 0.993 39 R CB 0.694 31.049 30.300 0.091 0.000 1.084 39 R HN 0.390 nan 8.270 nan 0.000 0.487 40 W N 1.365 122.667 121.300 0.004 0.000 2.584 40 W HA 0.025 4.685 4.660 -0.000 0.000 0.264 40 W C 0.258 176.784 176.519 0.012 0.000 1.264 40 W CA 0.254 57.603 57.345 0.006 0.000 1.306 40 W CB -0.023 29.437 29.460 0.001 0.000 1.110 40 W HN 0.252 nan 8.180 nan 0.000 0.606 41 R N -0.631 120.006 120.500 0.228 0.000 2.750 41 R HA 0.444 4.784 4.340 0.000 0.000 0.281 41 R C 0.499 176.867 176.300 0.113 0.000 0.972 41 R CA -0.502 55.684 56.100 0.143 0.000 0.912 41 R CB 1.324 31.689 30.300 0.108 0.000 1.187 41 R HN -0.145 nan 8.270 nan 0.000 0.464 42 L N -0.431 120.860 121.223 0.114 0.000 2.445 42 L HA 0.311 4.651 4.340 0.000 0.000 0.207 42 L C -0.014 176.909 176.870 0.087 0.000 1.053 42 L CA 0.614 55.514 54.840 0.101 0.000 0.841 42 L CB 0.607 42.746 42.059 0.133 0.000 1.074 42 L HN 0.565 nan 8.230 nan 0.000 0.479 43 T N 0.635 115.259 114.554 0.116 0.000 2.848 43 T HA 0.399 4.749 4.350 0.000 0.000 0.285 43 T C -2.425 172.330 174.700 0.091 0.000 0.995 43 T CA -1.131 61.035 62.100 0.109 0.000 0.970 43 T CB 1.838 70.807 68.868 0.169 0.000 0.976 43 T HN -0.182 nan 8.240 nan 0.000 0.441 44 P HA 0.126 nan 4.420 nan 0.000 0.259 44 P C -0.602 176.742 177.300 0.073 0.000 1.155 44 P CA 0.054 63.180 63.100 0.042 0.000 0.759 44 P CB 0.169 31.880 31.700 0.019 0.000 0.753 45 A N 3.124 125.981 122.820 0.061 0.000 2.407 45 A HA 0.522 4.842 4.320 0.000 0.000 0.248 45 A C -0.015 177.611 177.584 0.069 0.000 1.082 45 A CA 0.040 52.115 52.037 0.065 0.000 0.785 45 A CB 0.390 19.423 19.000 0.055 0.000 1.020 45 A HN 0.399 nan 8.150 nan 0.000 0.489 46 V N 1.776 121.730 119.914 0.067 0.000 3.232 46 V HA 0.795 4.915 4.120 0.000 0.000 0.303 46 V C -0.533 175.592 176.094 0.052 0.000 1.311 46 V CA -0.823 61.518 62.300 0.069 0.000 1.061 46 V CB 2.421 34.295 31.823 0.084 0.000 1.085 46 V HN 1.273 nan 8.190 nan 0.000 0.447 47 R N 1.080 121.609 120.500 0.048 0.000 2.709 47 R HA 0.668 5.008 4.340 0.000 0.000 0.270 47 R C -1.854 174.466 176.300 0.033 0.000 1.038 47 R CA -1.126 54.995 56.100 0.035 0.000 0.872 47 R CB 2.135 32.453 30.300 0.030 0.000 1.259 47 R HN 0.675 nan 8.270 nan 0.000 0.473 48 K N -0.671 119.744 120.400 0.025 0.000 2.213 48 K HA 0.942 5.262 4.320 0.000 0.000 0.254 48 K C -0.610 176.000 176.600 0.016 0.000 1.062 48 K CA -0.768 55.532 56.287 0.021 0.000 0.884 48 K CB 1.563 34.075 32.500 0.020 0.000 1.437 48 K HN 0.993 nan 8.250 nan 0.000 0.464 49 R N 0.000 120.508 120.500 0.014 0.000 2.786 49 R HA 0.000 4.340 4.340 0.000 0.000 0.208 49 R CA 0.000 nan 56.100 nan 0.000 0.921 49 R CB 0.000 nan 30.300 nan 0.000 0.687 49 R HN 0.000 nan 8.270 nan 0.000 0.535