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 2wdn_1_9 DATA FIRST_RESID 2 DATA SEQUENCE KVRASVKRIC DKCKVIRRHG RVYVICENPK HKQRQG 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.579 176.600 -0.035 0.000 0.988 2 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 2 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 3 V N 4.345 124.235 119.914 -0.040 0.000 2.531 3 V HA 0.626 4.746 4.120 -0.000 0.000 0.301 3 V C -0.196 175.868 176.094 -0.050 0.000 1.034 3 V CA -0.749 61.514 62.300 -0.063 0.000 0.865 3 V CB 1.788 33.574 31.823 -0.061 0.000 0.995 3 V HN 0.455 nan 8.190 nan 0.000 0.424 4 R N 3.606 124.071 120.500 -0.058 0.000 2.844 4 R HA 0.880 5.220 4.340 -0.000 0.000 0.264 4 R C 0.232 176.505 176.300 -0.046 0.000 1.077 4 R CA -0.229 55.845 56.100 -0.043 0.000 0.953 4 R CB 1.642 31.922 30.300 -0.034 0.000 1.272 4 R HN 0.474 nan 8.270 nan 0.000 0.447 5 A N 0.160 122.959 122.820 -0.034 0.000 2.063 5 A HA 0.130 4.450 4.320 -0.000 0.000 0.211 5 A C 0.759 178.326 177.584 -0.029 0.000 1.177 5 A CA 0.800 52.819 52.037 -0.030 0.000 0.759 5 A CB 0.161 19.147 19.000 -0.022 0.000 0.857 5 A HN 0.497 nan 8.150 nan 0.000 0.468 6 S N 0.895 116.578 115.700 -0.028 0.000 2.406 6 S HA 0.491 4.961 4.470 -0.000 0.000 0.224 6 S C -0.835 173.747 174.600 -0.030 0.000 1.426 6 S CA -0.435 57.750 58.200 -0.026 0.000 1.179 6 S CB 0.044 63.231 63.200 -0.021 0.000 1.042 6 S HN 0.127 nan 8.310 nan 0.000 0.479 7 V N 6.160 126.053 119.914 -0.035 0.000 2.432 7 V HA 0.469 4.589 4.120 -0.000 0.000 0.271 7 V C 0.321 176.397 176.094 -0.031 0.000 1.046 7 V CA -0.258 62.020 62.300 -0.037 0.000 0.945 7 V CB 0.917 32.712 31.823 -0.047 0.000 0.992 7 V HN 0.680 nan 8.190 nan 0.000 0.471 8 K N 3.755 124.132 120.400 -0.038 0.000 2.352 8 K HA 0.630 4.950 4.320 -0.000 0.000 0.240 8 K C -0.597 175.970 176.600 -0.056 0.000 1.017 8 K CA -1.158 55.105 56.287 -0.041 0.000 0.851 8 K CB 2.343 34.817 32.500 -0.043 0.000 1.261 8 K HN 0.509 nan 8.250 nan 0.000 0.451 9 R N 1.574 122.041 120.500 -0.054 0.000 2.248 9 R HA 0.239 4.579 4.340 -0.000 0.000 0.328 9 R C 0.461 176.691 176.300 -0.118 0.000 1.067 9 R CA -0.015 56.045 56.100 -0.067 0.000 0.924 9 R CB -0.060 30.218 30.300 -0.038 0.000 1.013 9 R HN 0.500 nan 8.270 nan 0.000 0.454 10 I N 1.657 122.095 120.570 -0.219 0.000 3.858 10 I HA 0.108 4.278 4.170 -0.000 0.000 0.325 10 I C 0.501 176.434 176.117 -0.307 0.000 1.403 10 I CA -0.089 60.986 61.300 -0.375 0.000 1.169 10 I CB -0.074 37.429 38.000 -0.827 0.000 1.077 10 I HN 0.608 nan 8.210 nan 0.000 0.403 11 C N 0.496 119.720 119.300 -0.126 0.000 2.986 11 C HA 0.015 4.475 4.460 -0.000 0.000 0.326 11 C C 0.514 175.503 174.990 -0.002 0.000 1.335 11 C CA -0.396 58.608 59.018 -0.024 0.000 1.223 11 C CB 0.807 28.586 27.740 0.066 0.000 1.354 11 C HN 0.621 nan 8.230 nan 0.000 0.447 12 D N 0.735 121.145 120.400 0.017 0.000 2.289 12 D HA -0.039 4.601 4.640 -0.000 0.000 0.207 12 D C 0.985 177.298 176.300 0.022 0.000 0.966 12 D CA 0.789 54.798 54.000 0.015 0.000 0.868 12 D CB -0.146 40.663 40.800 0.015 0.000 0.943 12 D HN 0.666 nan 8.370 nan 0.000 0.514 13 K N -0.073 120.349 120.400 0.037 0.000 2.505 13 K HA 0.138 4.458 4.320 -0.000 0.000 0.192 13 K C 0.388 177.016 176.600 0.046 0.000 1.025 13 K CA -0.325 55.986 56.287 0.041 0.000 1.086 13 K CB 0.257 32.786 32.500 0.049 0.000 0.840 13 K HN 0.119 nan 8.250 nan 0.000 0.514 14 C N 1.041 120.364 119.300 0.038 0.000 2.396 14 C HA 0.369 4.829 4.460 -0.000 0.000 0.359 14 C C 0.192 175.197 174.990 0.026 0.000 1.307 14 C CA -0.535 58.504 59.018 0.035 0.000 2.392 14 C CB 0.420 28.164 27.740 0.007 0.000 2.245 14 C HN 0.353 nan 8.230 nan 0.000 0.615 15 K N 0.276 120.693 120.400 0.029 0.000 2.561 15 K HA 0.442 4.762 4.320 -0.000 0.000 0.254 15 K C -1.881 174.741 176.600 0.036 0.000 0.942 15 K CA -0.390 55.914 56.287 0.028 0.000 0.818 15 K CB 1.377 33.894 32.500 0.027 0.000 1.306 15 K HN 0.406 nan 8.250 nan 0.000 0.435 16 V N 5.779 125.712 119.914 0.032 0.000 2.356 16 V HA 0.264 4.384 4.120 -0.000 0.000 0.258 16 V C -0.046 176.079 176.094 0.051 0.000 1.065 16 V CA -0.431 61.894 62.300 0.042 0.000 0.935 16 V CB 0.416 32.257 31.823 0.029 0.000 1.061 16 V HN 0.549 nan 8.190 nan 0.000 0.484 17 I N 5.806 126.422 120.570 0.076 0.000 2.330 17 I HA 0.359 4.529 4.170 -0.000 0.000 0.286 17 I C 0.590 176.772 176.117 0.110 0.000 1.025 17 I CA -0.230 61.110 61.300 0.068 0.000 1.197 17 I CB 1.355 39.377 38.000 0.036 0.000 1.358 17 I HN 0.589 nan 8.210 nan 0.000 0.467 18 R N 8.201 128.754 120.500 0.088 0.000 2.593 18 R HA 0.305 4.645 4.340 -0.000 0.000 0.282 18 R C -0.256 176.105 176.300 0.102 0.000 1.300 18 R CA -0.462 55.707 56.100 0.116 0.000 1.221 18 R CB 0.181 30.529 30.300 0.080 0.000 1.157 18 R HN 0.663 nan 8.270 nan 0.000 0.555 19 R N 2.192 122.761 120.500 0.116 0.000 2.534 19 R HA 0.306 4.646 4.340 -0.000 0.000 0.301 19 R C -0.997 175.465 176.300 0.270 0.000 0.961 19 R CA -0.778 55.388 56.100 0.110 0.000 0.871 19 R CB 0.860 31.145 30.300 -0.026 0.000 1.170 19 R HN 0.611 nan 8.270 nan 0.000 0.446 20 H N 1.693 120.771 119.070 0.014 0.000 2.931 20 H HA -0.112 4.444 4.556 -0.000 0.000 0.290 20 H C 1.215 176.592 175.328 0.083 0.000 1.264 20 H CA 1.316 57.392 56.048 0.046 0.000 1.140 20 H CB -1.596 28.201 29.762 0.058 0.000 1.343 20 H HN 1.237 nan 8.280 nan 0.000 0.403 21 G N -0.804 108.080 108.800 0.140 0.000 2.270 21 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.268 21 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.268 21 G C 0.677 175.654 174.900 0.128 0.000 0.982 21 G CA 0.816 45.979 45.100 0.105 0.000 0.628 21 G HN 0.659 nan 8.290 nan 0.000 0.544 22 R N -0.491 120.137 120.500 0.214 0.000 2.536 22 R HA 0.567 4.907 4.340 -0.000 0.000 0.279 22 R C -0.188 176.259 176.300 0.244 0.000 1.001 22 R CA -0.625 55.591 56.100 0.193 0.000 1.027 22 R CB 1.886 32.322 30.300 0.226 0.000 1.096 22 R HN 0.077 nan 8.270 nan 0.000 0.502 23 V N 3.886 123.857 119.914 0.095 0.000 2.334 23 V HA 0.235 4.355 4.120 -0.000 0.000 0.267 23 V C -0.616 175.506 176.094 0.047 0.000 1.040 23 V CA -0.455 61.909 62.300 0.106 0.000 0.866 23 V CB -0.178 31.666 31.823 0.034 0.000 1.019 23 V HN 0.563 nan 8.190 nan 0.000 0.468 24 Y N 3.366 123.669 120.300 0.006 0.000 2.593 24 Y HA 0.786 5.337 4.550 -0.000 0.000 0.330 24 Y C 0.272 176.173 175.900 0.002 0.000 1.223 24 Y CA -1.249 56.851 58.100 -0.000 0.000 1.350 24 Y CB 1.565 40.020 38.460 -0.007 0.000 1.499 24 Y HN 0.283 nan 8.280 nan 0.000 0.554 25 V N 2.080 122.105 119.914 0.186 0.000 2.719 25 V HA 0.286 4.406 4.120 -0.000 0.000 0.289 25 V C -1.477 174.678 176.094 0.101 0.000 1.167 25 V CA -0.662 61.699 62.300 0.102 0.000 0.929 25 V CB 1.278 33.129 31.823 0.046 0.000 1.050 25 V HN 0.505 nan 8.190 nan 0.000 0.448 26 I N 3.589 124.209 120.570 0.084 0.000 2.797 26 I HA 0.960 5.130 4.170 -0.000 0.000 0.307 26 I C 0.040 176.196 176.117 0.066 0.000 1.033 26 I CA -0.523 60.821 61.300 0.073 0.000 1.071 26 I CB 1.553 39.585 38.000 0.053 0.000 1.255 26 I HN 0.669 nan 8.210 nan 0.000 0.445 27 C N 1.814 121.156 119.300 0.070 0.000 3.311 27 C HA 0.454 4.914 4.460 -0.000 0.000 0.366 27 C C 1.468 176.487 174.990 0.047 0.000 1.694 27 C CA -0.196 58.866 59.018 0.073 0.000 1.244 27 C CB 1.479 29.299 27.740 0.134 0.000 2.038 27 C HN 0.951 nan 8.230 nan 0.000 0.436 28 E N 1.103 121.327 120.200 0.041 0.000 2.028 28 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 28 E C 0.260 176.859 176.600 -0.001 0.000 0.984 28 E CA 1.263 57.673 56.400 0.017 0.000 0.800 28 E CB -0.309 29.400 29.700 0.014 0.000 0.758 28 E HN 0.780 nan 8.360 nan 0.000 0.448 29 N N 1.167 119.854 118.700 -0.022 0.000 2.472 29 N HA 0.068 4.808 4.740 -0.000 0.000 0.277 29 N C -1.888 173.590 175.510 -0.053 0.000 1.081 29 N CA -1.239 51.772 53.050 -0.066 0.000 0.973 29 N CB 0.975 39.372 38.487 -0.149 0.000 1.105 29 N HN -0.141 nan 8.380 nan 0.000 0.470 30 P HA -0.161 nan 4.420 nan 0.000 0.228 30 P C 0.338 177.629 177.300 -0.014 0.000 1.151 30 P CA 1.067 64.160 63.100 -0.012 0.000 0.770 30 P CB 0.275 31.968 31.700 -0.011 0.000 0.786 31 K N -0.920 119.438 120.400 -0.070 0.000 2.288 31 K HA -0.084 4.236 4.320 -0.000 0.000 0.201 31 K C 1.358 177.973 176.600 0.026 0.000 1.048 31 K CA 0.822 57.066 56.287 -0.072 0.000 0.956 31 K CB -0.356 32.043 32.500 -0.168 0.000 0.746 31 K HN 0.468 nan 8.250 nan 0.000 0.461 32 H N -0.419 118.655 119.070 0.007 0.000 2.505 32 H HA 0.125 4.681 4.556 -0.000 0.000 0.289 32 H C -0.432 174.903 175.328 0.012 0.000 1.052 32 H CA -0.426 55.626 56.048 0.007 0.000 1.156 32 H CB 0.523 30.290 29.762 0.008 0.000 1.507 32 H HN -0.136 nan 8.280 nan 0.000 0.548 33 K N 2.221 122.694 120.400 0.122 0.000 2.310 33 K HA 0.105 4.426 4.320 -0.000 0.000 0.290 33 K C -0.667 175.969 176.600 0.060 0.000 1.077 33 K CA -0.109 56.230 56.287 0.087 0.000 0.922 33 K CB 0.434 32.974 32.500 0.068 0.000 1.057 33 K HN 0.304 nan 8.250 nan 0.000 0.479 34 Q N 3.048 122.875 119.800 0.045 0.000 2.375 34 Q HA 0.405 4.745 4.340 -0.000 0.000 0.271 34 Q C -1.045 174.903 176.000 -0.086 0.000 1.074 34 Q CA -1.029 54.767 55.803 -0.012 0.000 0.808 34 Q CB 2.753 31.480 28.738 -0.017 0.000 1.327 34 Q HN 0.362 nan 8.270 nan 0.000 0.441 35 R N 1.761 122.146 120.500 -0.192 0.000 2.513 35 R HA 0.202 4.542 4.340 -0.000 0.000 0.301 35 R C -1.181 174.928 176.300 -0.317 0.000 0.968 35 R CA -0.478 55.341 56.100 -0.469 0.000 0.872 35 R CB 1.682 31.615 30.300 -0.611 0.000 1.177 35 R HN 0.712 nan 8.270 nan 0.000 0.444 36 Q N 2.633 122.252 119.800 -0.303 0.000 2.281 36 Q HA 0.395 4.735 4.340 -0.000 0.000 0.267 36 Q C -0.749 175.162 176.000 -0.147 0.000 1.053 36 Q CA 0.269 55.972 55.803 -0.167 0.000 0.905 36 Q CB 1.020 29.693 28.738 -0.108 0.000 1.195 36 Q HN 0.889 nan 8.270 nan 0.000 0.398 37 G N 0.000 108.738 108.800 -0.103 0.000 5.446 37 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 37 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 37 G CA 0.000 45.056 45.100 -0.073 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925