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 2odk_1_D DATA FIRST_RESID 0 DATA SEQUENCE HXHVWPVQDA KARFSEFLDA CITEGPQIVS RRGAEEAVLV PIGEWRRLQA DATA SEQUENCE AA 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.397 175.328 0.115 0.000 0.993 0 H CA 0.000 56.095 56.048 0.079 0.000 1.023 0 H CB 0.000 29.806 29.762 0.074 0.000 1.292 3 V N 3.623 123.249 119.914 -0.481 0.000 2.409 3 V HA 0.325 4.445 4.120 0.000 0.000 0.291 3 V C -0.923 175.059 176.094 -0.186 0.000 1.020 3 V CA -0.482 61.734 62.300 -0.141 0.000 0.848 3 V CB 1.039 32.770 31.823 -0.153 0.000 0.990 3 V HN 0.617 nan 8.190 nan 0.000 0.430 4 W N 5.897 127.180 121.300 -0.027 0.000 2.417 4 W HA 0.553 5.213 4.660 0.000 0.000 0.315 4 W C -2.421 174.050 176.519 -0.080 0.000 1.045 4 W CA -2.540 54.790 57.345 -0.024 0.000 1.221 4 W CB 1.126 30.557 29.460 -0.048 0.000 1.309 4 W HN 0.328 nan 8.180 nan 0.000 0.453 5 P HA -0.113 nan 4.420 nan 0.000 0.268 5 P C 1.000 178.326 177.300 0.043 0.000 1.208 5 P CA 0.144 63.276 63.100 0.054 0.000 0.777 5 P CB 1.005 32.720 31.700 0.024 0.000 0.875 6 V N 2.527 122.444 119.914 0.005 0.000 2.324 6 V HA -0.293 3.827 4.120 0.000 0.000 0.250 6 V C 2.127 178.204 176.094 -0.028 0.000 1.060 6 V CA 2.414 64.696 62.300 -0.031 0.000 1.042 6 V CB -1.041 30.767 31.823 -0.024 0.000 0.650 6 V HN 0.669 nan 8.190 nan 0.000 0.450 7 Q N -1.113 118.687 119.800 0.000 0.000 2.224 7 Q HA -0.204 4.136 4.340 0.000 0.000 0.203 7 Q C 1.571 177.592 176.000 0.036 0.000 0.970 7 Q CA 2.046 57.854 55.803 0.009 0.000 0.865 7 Q CB -0.637 28.108 28.738 0.011 0.000 0.922 7 Q HN 0.638 nan 8.270 nan 0.000 0.445 8 D N 1.492 121.936 120.400 0.073 0.000 2.162 8 D HA 0.085 4.725 4.640 0.000 0.000 0.205 8 D C 1.932 178.354 176.300 0.202 0.000 0.964 8 D CA 1.474 55.573 54.000 0.165 0.000 0.847 8 D CB -0.172 40.755 40.800 0.212 0.000 0.988 8 D HN 0.375 nan 8.370 nan 0.000 0.480 9 A N 1.229 124.067 122.820 0.030 0.000 1.933 9 A HA -0.218 4.102 4.320 0.000 0.000 0.218 9 A C 2.075 179.535 177.584 -0.207 0.000 1.175 9 A CA 1.695 53.437 52.037 -0.492 0.000 0.628 9 A CB -0.426 17.946 19.000 -1.047 0.000 0.814 9 A HN 0.163 nan 8.150 nan 0.000 0.444 10 K N -0.380 119.979 120.400 -0.068 0.000 2.007 10 K HA -0.003 4.317 4.320 0.000 0.000 0.206 10 K C 2.156 178.792 176.600 0.061 0.000 1.047 10 K CA 1.140 57.429 56.287 0.004 0.000 0.937 10 K CB -0.354 32.128 32.500 -0.031 0.000 0.718 10 K HN 0.312 nan 8.250 nan 0.000 0.438 11 A N 1.200 124.057 122.820 0.062 0.000 1.972 11 A HA -0.093 4.228 4.320 0.000 0.000 0.219 11 A C 1.366 179.020 177.584 0.115 0.000 1.169 11 A CA 1.216 53.300 52.037 0.079 0.000 0.635 11 A CB -0.196 18.850 19.000 0.076 0.000 0.810 11 A HN 0.331 nan 8.150 nan 0.000 0.446 12 R N -1.958 118.630 120.500 0.147 0.000 2.865 12 R HA 0.291 4.631 4.340 0.000 0.000 0.370 12 R C 0.529 176.885 176.300 0.094 0.000 1.168 12 R CA -0.388 55.816 56.100 0.173 0.000 1.058 12 R CB -0.148 30.349 30.300 0.329 0.000 1.419 12 R HN 0.454 nan 8.270 nan 0.000 0.580 13 F N 0.651 120.587 119.950 -0.023 0.000 2.126 13 F HA -0.205 4.323 4.527 0.000 0.000 0.299 13 F C 1.902 177.717 175.800 0.026 0.000 1.096 13 F CA 1.767 59.753 58.000 -0.023 0.000 1.255 13 F CB 0.195 39.185 39.000 -0.016 0.000 0.997 13 F HN 0.027 nan 8.300 nan 0.000 0.479 14 S N -0.337 115.398 115.700 0.059 0.000 2.399 14 S HA -0.237 4.233 4.470 0.000 0.000 0.231 14 S C 1.968 176.505 174.600 -0.105 0.000 1.022 14 S CA 1.333 59.509 58.200 -0.039 0.000 0.983 14 S CB -0.448 62.785 63.200 0.055 0.000 0.803 14 S HN 0.583 nan 8.310 nan 0.000 0.480 15 E N 0.164 120.345 120.200 -0.031 0.000 2.072 15 E HA -0.166 4.184 4.350 0.000 0.000 0.191 15 E C 1.839 178.398 176.600 -0.069 0.000 0.985 15 E CA 0.911 57.329 56.400 0.030 0.000 0.801 15 E CB -0.190 29.627 29.700 0.195 0.000 0.750 15 E HN 0.506 nan 8.360 nan 0.000 0.452 16 F N 1.317 120.922 119.950 -0.575 0.000 2.095 16 F HA -0.209 4.318 4.527 0.000 0.000 0.298 16 F C 2.014 177.427 175.800 -0.644 0.000 1.104 16 F CA 1.352 58.747 58.000 -1.008 0.000 1.232 16 F CB -0.465 37.716 39.000 -1.365 0.000 0.987 16 F HN 0.152 nan 8.300 nan 0.000 0.475 17 L N 0.705 121.516 121.223 -0.686 0.000 2.017 17 L HA -0.174 4.166 4.340 0.000 0.000 0.208 17 L C 1.937 178.598 176.870 -0.349 0.000 1.073 17 L CA 2.087 56.554 54.840 -0.623 0.000 0.745 17 L CB -1.247 40.460 42.059 -0.586 0.000 0.894 17 L HN 0.064 nan 8.230 nan 0.000 0.432 18 D N -0.261 120.005 120.400 -0.225 0.000 2.178 18 D HA -0.096 4.544 4.640 0.000 0.000 0.202 18 D C 2.175 178.419 176.300 -0.094 0.000 0.974 18 D CA 1.316 55.243 54.000 -0.122 0.000 0.841 18 D CB -0.006 40.755 40.800 -0.063 0.000 0.953 18 D HN 0.503 nan 8.370 nan 0.000 0.478 19 A N 0.538 123.311 122.820 -0.078 0.000 1.902 19 A HA -0.191 4.129 4.320 0.000 0.000 0.217 19 A C 2.514 180.079 177.584 -0.032 0.000 1.181 19 A CA 1.509 53.559 52.037 0.021 0.000 0.623 19 A CB -1.138 17.983 19.000 0.202 0.000 0.818 19 A HN 0.436 nan 8.150 nan 0.000 0.443 20 C N -0.319 118.864 119.300 -0.196 0.000 2.398 20 C HA -0.120 4.340 4.460 0.000 0.000 0.276 20 C C 2.484 177.409 174.990 -0.110 0.000 1.222 20 C CA 1.393 60.288 59.018 -0.204 0.000 1.746 20 C CB -1.326 26.177 27.740 -0.394 0.000 2.039 20 C HN 0.577 nan 8.230 nan 0.000 0.470 21 I N 1.145 121.647 120.570 -0.113 0.000 2.584 21 I HA -0.075 4.095 4.170 0.000 0.000 0.255 21 I C 2.649 178.742 176.117 -0.041 0.000 1.145 21 I CA 1.865 63.123 61.300 -0.070 0.000 1.462 21 I CB -0.335 37.620 38.000 -0.074 0.000 1.102 21 I HN 0.594 nan 8.210 nan 0.000 0.433 22 T N -3.198 111.332 114.554 -0.039 0.000 3.051 22 T HA 0.128 4.479 4.350 0.000 0.000 0.255 22 T C 1.505 176.189 174.700 -0.027 0.000 1.085 22 T CA 0.376 62.458 62.100 -0.029 0.000 1.109 22 T CB 0.233 69.083 68.868 -0.030 0.000 0.921 22 T HN 0.133 nan 8.240 nan 0.000 0.488 23 E N 0.921 121.115 120.200 -0.010 0.000 2.354 23 E HA 0.467 4.818 4.350 0.000 0.000 0.203 23 E C 1.185 177.824 176.600 0.065 0.000 0.841 23 E CA 0.780 57.175 56.400 -0.007 0.000 1.046 23 E CB 0.915 30.592 29.700 -0.038 0.000 1.040 23 E HN 0.625 nan 8.360 nan 0.000 0.504 24 G N 1.343 110.191 108.800 0.079 0.000 2.369 24 G HA2 0.045 4.005 3.960 0.000 0.000 0.307 24 G HA3 0.045 4.005 3.960 0.000 0.000 0.307 24 G C -3.031 171.902 174.900 0.055 0.000 1.327 24 G CA -1.122 44.024 45.100 0.075 0.000 0.963 24 G HN -0.202 nan 8.290 nan 0.000 0.590 25 P HA 0.143 nan 4.420 nan 0.000 0.263 25 P C -0.672 176.631 177.300 0.005 0.000 1.175 25 P CA 0.530 63.625 63.100 -0.010 0.000 0.761 25 P CB 0.428 32.140 31.700 0.021 0.000 0.794 26 Q N 2.792 122.549 119.800 -0.072 0.000 2.331 26 Q HA 0.443 4.783 4.340 0.000 0.000 0.267 26 Q C 0.036 176.134 176.000 0.163 0.000 1.006 26 Q CA -0.604 55.231 55.803 0.053 0.000 0.818 26 Q CB 1.848 30.469 28.738 -0.194 0.000 1.276 26 Q HN 0.451 nan 8.270 nan 0.000 0.450 27 I N 1.643 122.382 120.570 0.281 0.000 2.472 27 I HA 0.314 4.484 4.170 0.000 0.000 0.290 27 I C -0.039 176.294 176.117 0.360 0.000 1.016 27 I CA -0.838 60.608 61.300 0.242 0.000 1.348 27 I CB 1.334 39.416 38.000 0.136 0.000 1.417 27 I HN 0.148 nan 8.210 nan 0.000 0.521 28 V N 4.634 124.699 119.914 0.251 0.000 2.513 28 V HA 0.437 4.557 4.120 0.000 0.000 0.299 28 V C 0.041 176.193 176.094 0.096 0.000 1.035 28 V CA -0.473 61.927 62.300 0.166 0.000 0.889 28 V CB 1.702 33.580 31.823 0.093 0.000 0.988 28 V HN 0.895 nan 8.190 nan 0.000 0.440 29 S N 5.090 120.832 115.700 0.070 0.000 2.607 29 S HA 0.835 5.305 4.470 0.000 0.000 0.303 29 S C -0.687 173.924 174.600 0.019 0.000 1.086 29 S CA -1.071 57.150 58.200 0.036 0.000 0.995 29 S CB 2.168 65.380 63.200 0.021 0.000 1.084 29 S HN 0.668 nan 8.310 nan 0.000 0.507 30 R N 0.216 120.723 120.500 0.011 0.000 2.686 30 R HA 0.555 4.896 4.340 0.000 0.000 0.283 30 R C -0.357 175.944 176.300 0.001 0.000 0.978 30 R CA -0.970 55.132 56.100 0.004 0.000 0.897 30 R CB 1.334 31.635 30.300 0.001 0.000 1.192 30 R HN 0.856 nan 8.270 nan 0.000 0.457 31 R N 0.717 121.216 120.500 -0.001 0.000 3.741 31 R HA -0.224 4.117 4.340 0.000 0.000 0.292 31 R C 0.451 176.748 176.300 -0.005 0.000 1.176 31 R CA 0.789 56.888 56.100 -0.003 0.000 0.794 31 R CB -1.718 28.580 30.300 -0.002 0.000 1.213 31 R HN 1.204 nan 8.270 nan 0.000 0.494 32 G N -1.210 107.587 108.800 -0.006 0.000 2.198 32 G HA2 -0.197 3.763 3.960 0.000 0.000 0.260 32 G HA3 -0.197 3.763 3.960 0.000 0.000 0.260 32 G C -0.003 174.893 174.900 -0.008 0.000 1.025 32 G CA 0.340 45.434 45.100 -0.011 0.000 0.769 32 G HN 0.896 nan 8.290 nan 0.000 0.507 33 A N -0.018 122.801 122.820 -0.002 0.000 2.393 33 A HA 0.763 5.083 4.320 0.000 0.000 0.306 33 A C 0.188 177.777 177.584 0.009 0.000 1.050 33 A CA 0.010 52.048 52.037 0.002 0.000 0.724 33 A CB 0.879 19.881 19.000 0.003 0.000 1.248 33 A HN 1.023 nan 8.150 nan 0.000 0.424 34 E N 2.090 122.297 120.200 0.012 0.000 2.414 34 E HA 0.170 4.520 4.350 0.000 0.000 0.263 34 E C -0.549 176.066 176.600 0.025 0.000 1.000 34 E CA -0.088 56.326 56.400 0.024 0.000 0.914 34 E CB 0.941 30.656 29.700 0.025 0.000 0.948 34 E HN 0.592 nan 8.360 nan 0.000 0.444 35 E N 1.248 121.468 120.200 0.034 0.000 2.354 35 E HA 0.231 4.581 4.350 0.000 0.000 0.203 35 E C 0.026 176.645 176.600 0.030 0.000 0.841 35 E CA 0.490 56.906 56.400 0.027 0.000 1.046 35 E CB 1.264 30.977 29.700 0.023 0.000 1.040 35 E HN 0.644 nan 8.360 nan 0.000 0.504 36 A N 0.375 123.223 122.820 0.046 0.000 2.586 36 A HA 0.615 4.935 4.320 0.000 0.000 0.290 36 A C -1.681 175.942 177.584 0.065 0.000 1.086 36 A CA -0.415 51.646 52.037 0.040 0.000 0.665 36 A CB 1.873 20.891 19.000 0.031 0.000 1.279 36 A HN -0.039 nan 8.150 nan 0.000 0.423 37 V N 0.565 120.497 119.914 0.030 0.000 2.686 37 V HA 0.685 4.805 4.120 0.000 0.000 0.306 37 V C -1.713 174.352 176.094 -0.047 0.000 1.065 37 V CA -0.635 61.681 62.300 0.026 0.000 0.894 37 V CB 1.569 33.403 31.823 0.019 0.000 1.004 37 V HN 1.204 nan 8.190 nan 0.000 0.424 38 L N 7.399 128.555 121.223 -0.112 0.000 2.265 38 L HA 0.709 5.050 4.340 0.000 0.000 0.288 38 L C -0.598 176.137 176.870 -0.225 0.000 1.058 38 L CA 0.378 55.071 54.840 -0.244 0.000 0.809 38 L CB 1.416 43.124 42.059 -0.585 0.000 1.179 38 L HN 0.544 nan 8.230 nan 0.000 0.429 39 V N 6.626 126.439 119.914 -0.169 0.000 2.555 39 V HA 0.523 4.644 4.120 0.000 0.000 0.302 39 V C -2.109 173.947 176.094 -0.062 0.000 1.038 39 V CA -1.722 60.531 62.300 -0.080 0.000 0.887 39 V CB 1.705 33.527 31.823 -0.003 0.000 0.991 39 V HN 0.697 nan 8.190 nan 0.000 0.434 40 P HA 0.135 nan 4.420 nan 0.000 0.266 40 P C 0.770 178.099 177.300 0.049 0.000 1.195 40 P CA -0.050 63.042 63.100 -0.014 0.000 0.768 40 P CB 0.678 32.376 31.700 -0.004 0.000 0.838 41 I N 3.313 123.909 120.570 0.043 0.000 2.286 41 I HA -0.129 4.042 4.170 0.000 0.000 0.248 41 I C 2.051 178.256 176.117 0.147 0.000 1.115 41 I CA 2.084 63.448 61.300 0.106 0.000 1.392 41 I CB -1.020 37.022 38.000 0.070 0.000 1.065 41 I HN 0.489 nan 8.210 nan 0.000 0.418 42 G N -0.285 108.565 108.800 0.085 0.000 2.418 42 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 42 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 42 G C 1.513 176.456 174.900 0.071 0.000 1.158 42 G CA 0.678 45.818 45.100 0.065 0.000 0.771 42 G HN 0.491 nan 8.290 nan 0.000 0.545 43 E N -0.473 119.778 120.200 0.085 0.000 2.077 43 E HA -0.155 4.196 4.350 0.000 0.000 0.193 43 E C 2.041 178.718 176.600 0.130 0.000 0.989 43 E CA 0.809 57.260 56.400 0.085 0.000 0.800 43 E CB -0.334 29.415 29.700 0.082 0.000 0.746 43 E HN 0.704 nan 8.360 nan 0.000 0.452 44 W N 2.181 123.474 121.300 -0.011 0.000 2.355 44 W HA -0.199 4.461 4.660 0.000 0.000 0.309 44 W C 1.816 178.332 176.519 -0.005 0.000 1.206 44 W CA 1.021 58.362 57.345 -0.007 0.000 1.284 44 W CB -0.053 29.402 29.460 -0.008 0.000 1.145 44 W HN -0.034 nan 8.180 nan 0.000 0.502 45 R N 0.493 120.985 120.500 -0.014 0.000 2.091 45 R HA -0.152 4.188 4.340 0.000 0.000 0.238 45 R C 2.196 178.391 176.300 -0.176 0.000 1.136 45 R CA 1.563 57.579 56.100 -0.140 0.000 0.959 45 R CB -0.992 29.305 30.300 -0.006 0.000 0.856 45 R HN 0.365 nan 8.270 nan 0.000 0.437 46 R N 0.310 120.751 120.500 -0.099 0.000 2.092 46 R HA -0.060 4.280 4.340 0.000 0.000 0.231 46 R C 2.320 178.542 176.300 -0.130 0.000 1.119 46 R CA 0.725 56.772 56.100 -0.089 0.000 0.970 46 R CB -0.476 29.799 30.300 -0.041 0.000 0.864 46 R HN 0.051 nan 8.270 nan 0.000 0.440 47 L N 1.586 122.712 121.223 -0.162 0.000 2.042 47 L HA -0.221 4.120 4.340 0.000 0.000 0.210 47 L C 2.080 178.774 176.870 -0.293 0.000 1.076 47 L CA 1.819 56.543 54.840 -0.193 0.000 0.749 47 L CB -0.349 41.602 42.059 -0.181 0.000 0.893 47 L HN 0.148 nan 8.230 nan 0.000 0.432 48 Q N -0.939 118.577 119.800 -0.473 0.000 2.084 48 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 48 Q C 2.248 178.101 176.000 -0.246 0.000 0.978 48 Q CA 1.527 57.058 55.803 -0.454 0.000 0.844 48 Q CB -0.355 28.028 28.738 -0.592 0.000 0.898 48 Q HN 0.696 nan 8.270 nan 0.000 0.426 49 A N 0.931 123.634 122.820 -0.195 0.000 1.972 49 A HA -0.085 4.235 4.320 0.000 0.000 0.219 49 A C 2.208 179.733 177.584 -0.098 0.000 1.169 49 A CA 1.540 53.505 52.037 -0.120 0.000 0.635 49 A CB -0.539 18.406 19.000 -0.092 0.000 0.810 49 A HN 0.388 nan 8.150 nan 0.000 0.446 50 A N -0.563 122.194 122.820 -0.105 0.000 2.016 50 A HA 0.526 4.846 4.320 0.000 0.000 0.217 50 A C 1.572 179.112 177.584 -0.074 0.000 1.162 50 A CA 1.029 53.020 52.037 -0.076 0.000 0.662 50 A CB -0.711 18.249 19.000 -0.067 0.000 0.812 50 A HN 0.891 nan 8.150 nan 0.000 0.450 51 A N 0.000 122.761 122.820 -0.099 0.000 2.254 51 A HA 0.000 4.320 4.320 0.000 0.000 0.244 51 A CA 0.000 51.987 52.037 -0.084 0.000 0.836 51 A CB 0.000 18.933 19.000 -0.112 0.000 0.831 51 A HN 0.000 nan 8.150 nan 0.000 0.486