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 2qbe_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKVRASVKKL CRNCKIVKRD GVIRVICSAE PKHKQRQG 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 0.000 176.309 176.300 0.016 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 K N 1.545 121.957 120.400 0.019 0.000 2.355 2 K HA 0.391 4.711 4.320 0.000 0.000 0.270 2 K C 0.805 177.412 176.600 0.012 0.000 1.003 2 K CA 0.187 56.483 56.287 0.014 0.000 0.957 2 K CB 1.176 33.685 32.500 0.015 0.000 0.939 2 K HN 0.699 nan 8.250 nan 0.000 0.482 3 V N 1.026 120.945 119.914 0.008 0.000 2.403 3 V HA 0.156 4.276 4.120 0.000 0.000 0.239 3 V C 0.591 176.688 176.094 0.005 0.000 1.041 3 V CA 0.151 62.455 62.300 0.006 0.000 1.051 3 V CB -0.858 30.968 31.823 0.005 0.000 0.704 3 V HN 1.036 nan 8.190 nan 0.000 0.472 4 R N -0.114 120.388 120.500 0.003 0.000 3.619 4 R HA -0.206 4.134 4.340 0.000 0.000 0.573 4 R C 0.723 177.023 176.300 0.001 0.000 0.241 4 R CA 0.761 56.862 56.100 0.001 0.000 1.771 4 R CB -1.551 28.749 30.300 -0.000 0.000 0.954 4 R HN 0.791 nan 8.270 nan 0.000 0.588 5 A N -0.273 122.547 122.820 -0.001 0.000 2.456 5 A HA 0.278 4.598 4.320 0.000 0.000 0.237 5 A C 0.070 177.653 177.584 -0.002 0.000 1.217 5 A CA 0.351 52.387 52.037 -0.001 0.000 0.962 5 A CB 0.748 19.747 19.000 -0.001 0.000 1.079 5 A HN 0.336 nan 8.150 nan 0.000 0.536 6 S N 0.071 115.769 115.700 -0.003 0.000 2.204 6 S HA 0.226 4.696 4.470 0.000 0.000 0.178 6 S C 1.021 175.616 174.600 -0.007 0.000 1.493 6 S CA 0.218 58.414 58.200 -0.006 0.000 1.266 6 S CB 0.542 63.738 63.200 -0.007 0.000 1.232 6 S HN 0.521 nan 8.310 nan 0.000 0.406 7 V N 2.281 122.192 119.914 -0.005 0.000 2.248 7 V HA -0.240 3.880 4.120 0.000 0.000 0.254 7 V C 0.769 176.856 176.094 -0.012 0.000 1.050 7 V CA 2.776 65.073 62.300 -0.004 0.000 1.063 7 V CB -0.617 31.206 31.823 -0.000 0.000 0.688 7 V HN 0.923 nan 8.190 nan 0.000 0.474 8 K N -1.282 119.111 120.400 -0.013 0.000 7.163 8 K HA -0.209 4.111 4.320 0.000 0.000 0.574 8 K C -0.185 176.396 176.600 -0.031 0.000 2.584 8 K CA 0.946 57.220 56.287 -0.021 0.000 2.032 8 K CB -0.159 32.326 32.500 -0.025 0.000 2.177 8 K HN 0.890 nan 8.250 nan 0.000 0.203 9 K N 2.938 123.316 120.400 -0.036 0.000 2.233 9 K HA 0.341 4.661 4.320 0.000 0.000 0.239 9 K C 0.955 177.485 176.600 -0.116 0.000 1.064 9 K CA 0.196 56.452 56.287 -0.053 0.000 0.884 9 K CB 0.154 32.634 32.500 -0.034 0.000 1.166 9 K HN 0.536 nan 8.250 nan 0.000 0.512 10 L N -2.257 118.849 121.223 -0.196 0.000 2.567 10 L HA 0.239 4.579 4.340 0.000 0.000 0.228 10 L C 0.274 176.970 176.870 -0.290 0.000 1.046 10 L CA -0.066 54.553 54.840 -0.368 0.000 1.013 10 L CB 0.841 42.385 42.059 -0.858 0.000 1.944 10 L HN 0.889 nan 8.230 nan 0.000 0.510 11 C N -1.123 118.070 119.300 -0.177 0.000 3.161 11 C HA 0.432 4.891 4.460 0.000 0.000 0.330 11 C C 1.787 176.805 174.990 0.047 0.000 1.396 11 C CA -0.596 58.432 59.018 0.017 0.000 1.536 11 C CB 1.711 29.594 27.740 0.238 0.000 1.978 11 C HN 0.572 nan 8.230 nan 0.000 0.454 12 R N 1.267 121.797 120.500 0.050 0.000 2.127 12 R HA -0.082 4.258 4.340 0.000 0.000 0.238 12 R C 1.198 177.526 176.300 0.047 0.000 1.134 12 R CA 2.305 58.427 56.100 0.037 0.000 0.975 12 R CB -0.873 29.444 30.300 0.029 0.000 0.865 12 R HN 0.822 nan 8.270 nan 0.000 0.447 13 N N 0.029 118.772 118.700 0.071 0.000 2.571 13 N HA 0.003 4.743 4.740 0.000 0.000 0.189 13 N C -0.447 175.108 175.510 0.076 0.000 1.154 13 N CA 0.067 53.155 53.050 0.062 0.000 0.907 13 N CB 0.058 38.575 38.487 0.050 0.000 0.977 13 N HN 0.199 nan 8.380 nan 0.000 0.449 14 C N 1.323 120.677 119.300 0.089 0.000 2.482 14 C HA 0.146 4.606 4.460 0.000 0.000 0.378 14 C C 1.729 176.742 174.990 0.039 0.000 1.284 14 C CA -0.497 58.566 59.018 0.076 0.000 1.826 14 C CB 0.760 28.532 27.740 0.055 0.000 2.473 14 C HN 0.361 nan 8.230 nan 0.000 0.562 15 K N 2.415 122.836 120.400 0.034 0.000 2.108 15 K HA 0.306 4.626 4.320 0.000 0.000 0.204 15 K C 0.061 176.670 176.600 0.015 0.000 1.036 15 K CA 0.711 57.011 56.287 0.021 0.000 0.965 15 K CB -0.158 32.352 32.500 0.018 0.000 0.804 15 K HN 0.598 nan 8.250 nan 0.000 0.454 16 I N 0.133 120.713 120.570 0.017 0.000 7.253 16 I HA -0.185 3.985 4.170 0.000 0.000 0.126 16 I C -1.305 174.818 176.117 0.009 0.000 1.837 16 I CA 0.281 61.588 61.300 0.012 0.000 2.037 16 I CB -1.101 36.903 38.000 0.007 0.000 3.621 16 I HN -0.084 nan 8.210 nan 0.000 0.169 17 V N 5.991 125.911 119.914 0.009 0.000 3.046 17 V HA 0.615 4.735 4.120 0.000 0.000 0.316 17 V C 0.352 176.450 176.094 0.006 0.000 1.104 17 V CA -0.981 61.324 62.300 0.007 0.000 1.006 17 V CB 2.413 34.241 31.823 0.008 0.000 1.058 17 V HN 0.588 nan 8.190 nan 0.000 0.440 18 K N 2.278 122.680 120.400 0.005 0.000 2.762 18 K HA 0.422 4.742 4.320 0.000 0.000 0.180 18 K C -0.334 176.268 176.600 0.003 0.000 1.067 18 K CA -0.481 55.808 56.287 0.004 0.000 0.973 18 K CB 0.429 32.931 32.500 0.003 0.000 1.290 18 K HN 0.616 nan 8.250 nan 0.000 0.604 19 R N 1.751 122.254 120.500 0.004 0.000 2.490 19 R HA 0.062 4.402 4.340 0.000 0.000 0.280 19 R C 0.405 176.707 176.300 0.003 0.000 1.077 19 R CA -0.257 55.845 56.100 0.003 0.000 1.065 19 R CB 0.577 30.880 30.300 0.004 0.000 1.003 19 R HN 0.607 nan 8.270 nan 0.000 0.470 20 D N 0.964 121.366 120.400 0.002 0.000 4.520 20 D HA -0.232 4.408 4.640 0.000 0.000 0.212 20 D C 0.762 177.063 176.300 0.002 0.000 0.773 20 D CA 2.543 56.544 54.000 0.002 0.000 1.822 20 D CB -0.936 39.866 40.800 0.002 0.000 1.073 20 D HN 0.794 nan 8.370 nan 0.000 0.411 21 G N -0.707 108.094 108.800 0.002 0.000 4.490 21 G HA2 0.380 4.340 3.960 0.000 0.000 0.233 21 G HA3 0.380 4.340 3.960 0.000 0.000 0.233 21 G C -0.533 174.368 174.900 0.002 0.000 1.027 21 G CA 0.503 45.604 45.100 0.002 0.000 0.829 21 G HN 0.404 nan 8.290 nan 0.000 0.343 22 V N 2.572 122.487 119.914 0.003 0.000 2.347 22 V HA 0.398 4.518 4.120 0.000 0.000 0.280 22 V C 0.242 176.338 176.094 0.004 0.000 1.021 22 V CA -0.636 61.666 62.300 0.003 0.000 0.847 22 V CB 1.506 33.331 31.823 0.003 0.000 0.990 22 V HN 0.251 nan 8.190 nan 0.000 0.444 23 I N 6.458 127.030 120.570 0.003 0.000 2.389 23 I HA 0.215 4.385 4.170 0.000 0.000 0.295 23 I C 0.798 176.918 176.117 0.005 0.000 1.117 23 I CA 0.274 61.576 61.300 0.004 0.000 1.317 23 I CB 0.050 38.051 38.000 0.002 0.000 1.431 23 I HN 0.620 nan 8.210 nan 0.000 0.521 24 R N 4.271 124.775 120.500 0.007 0.000 2.730 24 R HA 0.798 5.138 4.340 0.000 0.000 0.228 24 R C -1.014 175.293 176.300 0.012 0.000 1.312 24 R CA -0.812 55.294 56.100 0.010 0.000 1.093 24 R CB 1.408 31.714 30.300 0.011 0.000 1.583 24 R HN 0.274 nan 8.270 nan 0.000 0.535 25 V N 1.662 121.587 119.914 0.019 0.000 2.808 25 V HA 0.447 4.567 4.120 0.000 0.000 0.308 25 V C -1.365 174.752 176.094 0.038 0.000 1.099 25 V CA -0.678 61.638 62.300 0.026 0.000 0.920 25 V CB 2.157 33.996 31.823 0.027 0.000 1.014 25 V HN 0.448 nan 8.190 nan 0.000 0.425 26 I N 3.906 124.500 120.570 0.041 0.000 2.466 26 I HA 0.413 4.583 4.170 0.000 0.000 0.289 26 I C -0.391 175.759 176.117 0.056 0.000 1.026 26 I CA -0.450 60.874 61.300 0.040 0.000 1.078 26 I CB 1.455 39.468 38.000 0.023 0.000 1.249 26 I HN 0.683 nan 8.210 nan 0.000 0.429 27 C N 5.527 124.859 119.300 0.054 0.000 2.316 27 C HA 0.397 4.857 4.460 0.000 0.000 0.324 27 C C 1.635 176.609 174.990 -0.027 0.000 1.226 27 C CA -0.276 58.770 59.018 0.047 0.000 1.450 27 C CB 0.054 27.836 27.740 0.071 0.000 2.123 27 C HN 0.925 nan 8.230 nan 0.000 0.454 28 S N 3.757 119.450 115.700 -0.011 0.000 2.469 28 S HA -0.068 4.402 4.470 0.000 0.000 0.238 28 S C 1.593 176.163 174.600 -0.050 0.000 0.998 28 S CA 1.163 59.349 58.200 -0.024 0.000 0.957 28 S CB -0.102 63.093 63.200 -0.008 0.000 0.764 28 S HN 1.008 nan 8.310 nan 0.000 0.514 29 A N 1.938 124.710 122.820 -0.079 0.000 1.974 29 A HA 0.232 4.552 4.320 0.000 0.000 0.219 29 A C 0.987 178.460 177.584 -0.185 0.000 1.479 29 A CA 0.266 52.237 52.037 -0.110 0.000 0.615 29 A CB -0.139 18.806 19.000 -0.092 0.000 1.130 29 A HN 0.267 nan 8.150 nan 0.000 0.497 30 E N 0.096 120.064 120.200 -0.386 0.000 2.174 30 E HA 0.317 4.667 4.350 0.000 0.000 0.282 30 E C -2.045 174.341 176.600 -0.357 0.000 0.992 30 E CA -2.042 54.111 56.400 -0.413 0.000 0.803 30 E CB 1.283 30.653 29.700 -0.551 0.000 1.090 30 E HN 0.093 nan 8.360 nan 0.000 0.396 31 P HA -0.074 nan 4.420 nan 0.000 0.222 31 P C 0.623 177.903 177.300 -0.033 0.000 1.147 31 P CA 1.052 64.105 63.100 -0.078 0.000 0.790 31 P CB 0.334 32.006 31.700 -0.047 0.000 0.780 32 K N -1.439 118.942 120.400 -0.031 0.000 2.442 32 K HA -0.134 4.186 4.320 0.000 0.000 0.198 32 K C 1.660 178.361 176.600 0.169 0.000 1.044 32 K CA 0.871 57.193 56.287 0.058 0.000 0.948 32 K CB -0.516 32.026 32.500 0.070 0.000 0.762 32 K HN 0.498 nan 8.250 nan 0.000 0.472 33 H N 0.609 119.679 119.070 -0.000 0.000 2.448 33 H HA 0.006 4.562 4.556 -0.000 0.000 0.292 33 H C 0.621 175.949 175.328 -0.000 0.000 1.035 33 H CA -0.118 55.930 56.048 -0.000 0.000 1.349 33 H CB 0.240 30.002 29.762 -0.000 0.000 1.425 33 H HN -0.012 nan 8.280 nan 0.000 0.539 34 K N 2.514 122.988 120.400 0.124 0.000 2.321 34 K HA -0.114 4.206 4.320 0.000 0.000 0.266 34 K C -0.510 176.119 176.600 0.049 0.000 1.215 34 K CA 0.314 56.641 56.287 0.065 0.000 1.225 34 K CB 0.246 32.767 32.500 0.035 0.000 0.827 34 K HN 0.305 nan 8.250 nan 0.000 0.478 35 Q N 2.426 122.249 119.800 0.040 0.000 2.699 35 Q HA 0.558 4.898 4.340 0.000 0.000 0.240 35 Q C 0.006 176.016 176.000 0.017 0.000 1.033 35 Q CA -0.826 54.991 55.803 0.024 0.000 0.938 35 Q CB 1.895 30.643 28.738 0.017 0.000 1.312 35 Q HN 0.615 nan 8.270 nan 0.000 0.507 36 R N -0.738 119.769 120.500 0.011 0.000 2.982 36 R HA 0.150 4.490 4.340 0.000 0.000 0.096 36 R C -1.090 175.213 176.300 0.006 0.000 0.536 36 R CA -0.534 55.571 56.100 0.009 0.000 0.329 36 R CB 0.384 30.688 30.300 0.008 0.000 0.440 36 R HN 0.601 nan 8.270 nan 0.000 0.319 37 Q N 1.038 120.840 119.800 0.005 0.000 3.520 37 Q HA 0.002 4.342 4.340 0.000 0.000 0.395 37 Q C -0.856 175.146 176.000 0.002 0.000 1.035 37 Q CA 1.483 57.288 55.803 0.003 0.000 1.260 37 Q CB -0.307 28.433 28.738 0.003 0.000 1.061 37 Q HN 0.638 nan 8.270 nan 0.000 0.469 38 G N 0.000 108.801 108.800 0.001 0.000 0.000 38 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 38 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 38 G CA 0.000 45.100 45.100 0.000 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000