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 3kcr_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 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 K N 1.824 122.214 120.400 -0.017 0.000 2.412 2 K HA 0.359 4.679 4.320 0.000 0.000 0.281 2 K C -0.092 176.498 176.600 -0.017 0.000 1.027 2 K CA -0.253 56.025 56.287 -0.016 0.000 0.989 2 K CB 1.087 33.573 32.500 -0.023 0.000 0.935 2 K HN 0.279 nan 8.250 nan 0.000 0.475 3 V N 3.544 123.452 119.914 -0.010 0.000 2.801 3 V HA 0.123 4.243 4.120 0.000 0.000 0.145 3 V C 0.184 176.272 176.094 -0.010 0.000 1.059 3 V CA -0.130 62.164 62.300 -0.009 0.000 1.425 3 V CB -0.573 31.247 31.823 -0.005 0.000 0.956 3 V HN 1.003 nan 8.190 nan 0.000 0.425 4 R N -1.560 118.937 120.500 -0.005 0.000 4.056 4 R HA -0.019 4.321 4.340 0.000 0.000 0.410 4 R C -0.320 175.977 176.300 -0.005 0.000 0.286 4 R CA 0.481 56.579 56.100 -0.004 0.000 1.305 4 R CB -1.522 28.776 30.300 -0.004 0.000 1.231 4 R HN 0.910 nan 8.270 nan 0.000 0.471 5 A N -0.033 122.785 122.820 -0.003 0.000 2.571 5 A HA 0.480 4.800 4.320 0.000 0.000 0.274 5 A C -0.285 177.297 177.584 -0.003 0.000 1.196 5 A CA 0.719 52.754 52.037 -0.003 0.000 0.957 5 A CB 0.239 19.238 19.000 -0.001 0.000 1.150 5 A HN 0.789 nan 8.150 nan 0.000 0.539 6 S N -2.217 113.482 115.700 -0.003 0.000 2.607 6 S HA 0.794 5.264 4.470 0.000 0.000 0.273 6 S C -0.156 174.442 174.600 -0.004 0.000 1.148 6 S CA -0.169 58.031 58.200 -0.000 0.000 0.833 6 S CB 1.799 65.002 63.200 0.005 0.000 1.130 6 S HN 0.242 nan 8.310 nan 0.000 0.470 7 V N 0.301 120.214 119.914 -0.001 0.000 5.417 7 V HA 0.586 4.706 4.120 0.000 0.000 0.119 7 V C -0.566 175.537 176.094 0.014 0.000 0.870 7 V CA -0.465 61.831 62.300 -0.006 0.000 1.384 7 V CB -1.079 30.735 31.823 -0.016 0.000 2.364 7 V HN 1.136 nan 8.190 nan 0.000 0.411 8 K N 0.525 120.935 120.400 0.017 0.000 1.004 8 K HA -0.203 4.117 4.320 0.000 0.000 0.819 8 K C -0.693 175.944 176.600 0.062 0.000 2.144 8 K CA 1.066 57.372 56.287 0.032 0.000 1.464 8 K CB -0.629 31.890 32.500 0.032 0.000 2.730 8 K HN 0.795 nan 8.250 nan 0.000 0.209 9 K N -0.623 119.819 120.400 0.070 0.000 2.400 9 K HA 0.676 4.996 4.320 0.000 0.000 0.249 9 K C 0.407 177.056 176.600 0.081 0.000 1.069 9 K CA -0.970 55.380 56.287 0.106 0.000 0.965 9 K CB 0.660 33.202 32.500 0.071 0.000 1.365 9 K HN 0.459 nan 8.250 nan 0.000 0.539 10 L N -1.254 119.994 121.223 0.042 0.000 2.638 10 L HA 0.356 4.696 4.340 0.000 0.000 0.195 10 L C 0.300 177.156 176.870 -0.022 0.000 1.065 10 L CA -0.235 54.591 54.840 -0.025 0.000 0.859 10 L CB 0.999 42.976 42.059 -0.136 0.000 1.269 10 L HN 0.970 nan 8.230 nan 0.000 0.484 11 C N -2.055 117.234 119.300 -0.018 0.000 3.272 11 C HA 0.284 4.744 4.460 0.000 0.000 0.363 11 C C 1.543 176.529 174.990 -0.007 0.000 1.514 11 C CA -0.827 58.179 59.018 -0.020 0.000 1.185 11 C CB 1.478 29.195 27.740 -0.038 0.000 1.716 11 C HN 0.525 nan 8.230 nan 0.000 0.440 12 R N 1.637 122.133 120.500 -0.008 0.000 2.103 12 R HA -0.144 4.196 4.340 0.000 0.000 0.242 12 R C 1.197 177.498 176.300 0.000 0.000 1.142 12 R CA 2.330 58.429 56.100 -0.002 0.000 0.960 12 R CB -0.792 29.506 30.300 -0.004 0.000 0.858 12 R HN 0.790 nan 8.270 nan 0.000 0.439 13 N N 0.910 119.606 118.700 -0.006 0.000 2.216 13 N HA -0.091 4.649 4.740 0.000 0.000 0.183 13 N C 0.816 176.332 175.510 0.011 0.000 1.017 13 N CA 0.910 53.958 53.050 -0.003 0.000 0.861 13 N CB -0.503 37.974 38.487 -0.016 0.000 0.986 13 N HN 0.188 nan 8.380 nan 0.000 0.428 14 C N 2.157 121.462 119.300 0.009 0.000 2.642 14 C HA 0.069 4.529 4.460 0.000 0.000 0.420 14 C C 1.909 176.937 174.990 0.062 0.000 1.349 14 C CA -0.077 58.973 59.018 0.054 0.000 1.821 14 C CB 0.068 27.839 27.740 0.052 0.000 2.637 14 C HN 0.407 nan 8.230 nan 0.000 0.605 15 K N 3.143 123.593 120.400 0.085 0.000 2.214 15 K HA 0.375 4.695 4.320 0.000 0.000 0.210 15 K C -0.063 176.565 176.600 0.048 0.000 1.036 15 K CA 0.397 56.716 56.287 0.052 0.000 0.958 15 K CB -0.029 32.496 32.500 0.042 0.000 0.973 15 K HN 0.820 nan 8.250 nan 0.000 0.466 16 I N 1.121 121.721 120.570 0.050 0.000 8.043 16 I HA -0.215 3.955 4.170 0.000 0.000 0.126 16 I C -1.501 174.617 176.117 0.001 0.000 1.850 16 I CA -0.266 61.043 61.300 0.014 0.000 2.037 16 I CB -0.688 37.321 38.000 0.014 0.000 3.759 16 I HN -0.098 nan 8.210 nan 0.000 0.169 17 V N 6.366 126.270 119.914 -0.017 0.000 2.888 17 V HA 0.754 4.874 4.120 0.000 0.000 0.309 17 V C -0.196 175.883 176.094 -0.024 0.000 1.114 17 V CA -0.737 61.555 62.300 -0.014 0.000 0.940 17 V CB 2.263 34.081 31.823 -0.009 0.000 1.021 17 V HN 0.768 nan 8.190 nan 0.000 0.426 18 K N 2.841 123.230 120.400 -0.018 0.000 2.466 18 K HA 0.931 5.251 4.320 0.000 0.000 0.260 18 K C -1.257 175.335 176.600 -0.013 0.000 1.011 18 K CA -1.267 55.009 56.287 -0.020 0.000 0.871 18 K CB 2.999 35.487 32.500 -0.019 0.000 1.404 18 K HN 0.540 nan 8.250 nan 0.000 0.450 19 R N 0.524 121.016 120.500 -0.013 0.000 2.740 19 R HA 0.321 4.661 4.340 0.000 0.000 0.273 19 R C -1.211 175.084 176.300 -0.010 0.000 0.998 19 R CA -0.589 55.505 56.100 -0.009 0.000 0.900 19 R CB 1.447 31.742 30.300 -0.008 0.000 1.223 19 R HN 0.939 nan 8.270 nan 0.000 0.466 20 D N -0.155 120.240 120.400 -0.008 0.000 4.111 20 D HA -0.196 4.445 4.640 0.000 0.000 0.290 20 D C 0.670 176.966 176.300 -0.008 0.000 2.255 20 D CA 1.479 55.474 54.000 -0.007 0.000 1.109 20 D CB -0.322 40.474 40.800 -0.007 0.000 1.034 20 D HN 0.825 nan 8.370 nan 0.000 1.222 21 G N -0.786 108.010 108.800 -0.007 0.000 2.848 21 G HA2 0.297 4.257 3.960 0.000 0.000 0.208 21 G HA3 0.297 4.257 3.960 0.000 0.000 0.208 21 G C 0.800 175.696 174.900 -0.008 0.000 1.152 21 G CA 0.932 46.028 45.100 -0.006 0.000 0.789 21 G HN 0.518 nan 8.290 nan 0.000 0.531 22 V N -1.620 118.288 119.914 -0.010 0.000 2.834 22 V HA 0.778 4.898 4.120 0.000 0.000 0.313 22 V C -0.386 175.699 176.094 -0.015 0.000 1.060 22 V CA -1.631 60.662 62.300 -0.012 0.000 0.989 22 V CB 1.786 33.601 31.823 -0.013 0.000 1.041 22 V HN -0.018 nan 8.190 nan 0.000 0.459 23 I N 2.741 123.301 120.570 -0.017 0.000 2.441 23 I HA 0.739 4.909 4.170 0.000 0.000 0.295 23 I C 0.309 176.408 176.117 -0.030 0.000 0.994 23 I CA -0.339 60.950 61.300 -0.020 0.000 1.144 23 I CB 1.568 39.559 38.000 -0.015 0.000 1.314 23 I HN 0.644 nan 8.210 nan 0.000 0.445 24 R N 3.792 124.268 120.500 -0.039 0.000 2.668 24 R HA 0.775 5.115 4.340 0.000 0.000 0.272 24 R C -1.688 174.563 176.300 -0.082 0.000 1.019 24 R CA -0.989 55.074 56.100 -0.061 0.000 0.894 24 R CB 2.883 33.150 30.300 -0.055 0.000 1.228 24 R HN 0.399 nan 8.270 nan 0.000 0.460 25 V N 4.106 123.930 119.914 -0.150 0.000 2.628 25 V HA 0.589 4.709 4.120 0.000 0.000 0.306 25 V C -0.924 174.991 176.094 -0.299 0.000 1.045 25 V CA -0.757 61.413 62.300 -0.215 0.000 0.905 25 V CB 1.774 33.416 31.823 -0.301 0.000 0.997 25 V HN 0.521 nan 8.190 nan 0.000 0.436 26 I N 5.146 125.619 120.570 -0.162 0.000 2.646 26 I HA 0.473 4.643 4.170 0.000 0.000 0.299 26 I C -0.302 175.912 176.117 0.162 0.000 1.036 26 I CA -0.398 60.866 61.300 -0.060 0.000 1.074 26 I CB 1.521 39.519 38.000 -0.004 0.000 1.258 26 I HN 0.788 nan 8.210 nan 0.000 0.430 27 C N 4.513 124.022 119.300 0.348 0.000 2.379 27 C HA 0.455 4.915 4.460 0.000 0.000 0.323 27 C C 1.738 176.808 174.990 0.133 0.000 1.262 27 C CA -0.095 59.089 59.018 0.277 0.000 1.581 27 C CB 0.788 28.619 27.740 0.153 0.000 2.221 27 C HN 0.984 nan 8.230 nan 0.000 0.497 28 S N 4.497 120.243 115.700 0.076 0.000 2.368 28 S HA -0.118 4.352 4.470 0.000 0.000 0.225 28 S C 1.960 176.583 174.600 0.037 0.000 1.030 28 S CA 1.395 59.622 58.200 0.045 0.000 0.999 28 S CB -0.600 62.618 63.200 0.031 0.000 0.844 28 S HN 1.308 nan 8.310 nan 0.000 0.459 29 A N 1.808 124.645 122.820 0.030 0.000 1.933 29 A HA 0.010 4.330 4.320 0.000 0.000 0.218 29 A C 1.076 178.673 177.584 0.022 0.000 1.175 29 A CA 0.970 53.017 52.037 0.016 0.000 0.628 29 A CB -0.358 18.643 19.000 0.001 0.000 0.814 29 A HN 0.670 nan 8.150 nan 0.000 0.444 30 E N -0.211 120.013 120.200 0.040 0.000 2.073 30 E HA 0.232 4.582 4.350 0.000 0.000 0.269 30 E C -1.996 174.650 176.600 0.076 0.000 0.917 30 E CA -2.076 54.353 56.400 0.049 0.000 0.757 30 E CB 1.652 31.379 29.700 0.045 0.000 1.111 30 E HN 0.253 nan 8.360 nan 0.000 0.410 31 P HA -0.195 nan 4.420 nan 0.000 0.222 31 P C 0.761 178.090 177.300 0.048 0.000 1.153 31 P CA 1.001 64.126 63.100 0.042 0.000 0.798 31 P CB 0.186 31.901 31.700 0.025 0.000 0.796 32 K N -0.525 119.907 120.400 0.054 0.000 2.519 32 K HA -0.166 4.154 4.320 0.000 0.000 0.196 32 K C 1.893 178.561 176.600 0.113 0.000 1.041 32 K CA 0.990 57.314 56.287 0.062 0.000 0.954 32 K CB -1.045 31.484 32.500 0.049 0.000 0.774 32 K HN 0.296 nan 8.250 nan 0.000 0.480 33 H N 1.268 120.338 119.070 -0.000 0.000 2.553 33 H HA 0.143 4.699 4.556 -0.000 0.000 0.265 33 H C -0.369 174.959 175.328 -0.000 0.000 0.964 33 H CA -0.260 55.788 56.048 -0.000 0.000 1.156 33 H CB 0.497 30.259 29.762 -0.000 0.000 1.411 33 H HN 0.093 nan 8.280 nan 0.000 0.558 34 K N 2.059 122.447 120.400 -0.021 0.000 2.383 34 K HA 0.040 4.360 4.320 0.000 0.000 0.286 34 K C -0.121 176.424 176.600 -0.091 0.000 1.051 34 K CA 0.106 56.346 56.287 -0.078 0.000 0.974 34 K CB 1.359 33.845 32.500 -0.022 0.000 0.968 34 K HN 0.306 nan 8.250 nan 0.000 0.475 35 Q N 2.844 122.568 119.800 -0.126 0.000 2.365 35 Q HA 0.167 4.507 4.340 0.000 0.000 0.269 35 Q C 0.297 176.255 176.000 -0.069 0.000 1.061 35 Q CA -0.588 55.150 55.803 -0.108 0.000 0.816 35 Q CB 1.805 30.449 28.738 -0.157 0.000 1.325 35 Q HN 0.620 nan 8.270 nan 0.000 0.446 36 R N 1.330 121.803 120.500 -0.046 0.000 2.080 36 R HA -0.033 4.307 4.340 0.000 0.000 0.222 36 R C -0.056 176.225 176.300 -0.031 0.000 1.107 36 R CA 1.571 57.651 56.100 -0.033 0.000 0.980 36 R CB 0.454 30.741 30.300 -0.022 0.000 0.879 36 R HN 0.765 nan 8.270 nan 0.000 0.439 37 Q N -2.487 117.294 119.800 -0.031 0.000 2.687 37 Q HA 0.595 4.935 4.340 0.000 0.000 0.295 37 Q C -1.050 174.936 176.000 -0.023 0.000 0.920 37 Q CA -0.914 54.874 55.803 -0.024 0.000 0.766 37 Q CB 1.705 30.433 28.738 -0.017 0.000 1.467 37 Q HN 0.099 nan 8.270 nan 0.000 0.415 38 G N 0.000 108.789 108.800 -0.018 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 45.092 45.100 -0.013 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000