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 1par_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKGMSKMPQF NLRWPREVLD LVRKVAEENG RSVNSEIYQR VMESFKKEGR 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 0.000 176.257 176.300 -0.072 0.000 1.140 1 M CA 0.000 55.243 55.300 -0.095 0.000 0.988 1 M CB 0.000 32.504 32.600 -0.160 0.000 1.302 2 K N 3.154 123.521 120.400 -0.056 0.000 2.250 2 K HA 0.367 4.687 4.320 -0.000 0.000 0.277 2 K C 0.774 177.349 176.600 -0.042 0.000 1.091 2 K CA 0.800 57.062 56.287 -0.041 0.000 1.046 2 K CB 0.130 32.613 32.500 -0.029 0.000 0.982 2 K HN 0.896 nan 8.250 nan 0.000 0.429 3 G N 2.233 111.009 108.800 -0.041 0.000 4.197 3 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.197 3 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.197 3 G C 0.741 175.622 174.900 -0.031 0.000 1.033 3 G CA 0.138 45.217 45.100 -0.035 0.000 0.876 3 G HN 0.519 nan 8.290 nan 0.000 0.314 4 M N 1.668 121.243 119.600 -0.043 0.000 6.572 4 M HA -0.396 4.084 4.480 -0.000 0.000 0.339 4 M C 2.458 178.746 176.300 -0.021 0.000 0.685 4 M CA 3.551 58.830 55.300 -0.036 0.000 0.964 4 M CB -0.968 31.609 32.600 -0.038 0.000 1.374 4 M HN 0.397 nan 8.290 nan 0.000 0.947 5 S N -0.531 115.158 115.700 -0.018 0.000 2.409 5 S HA -0.243 4.227 4.470 -0.000 0.000 0.237 5 S C 1.719 176.315 174.600 -0.007 0.000 1.060 5 S CA 1.890 60.082 58.200 -0.012 0.000 1.052 5 S CB -0.533 62.660 63.200 -0.012 0.000 0.871 5 S HN 0.398 nan 8.310 nan 0.000 0.465 6 K N 0.269 120.665 120.400 -0.007 0.000 2.459 6 K HA 0.223 4.543 4.320 -0.000 0.000 0.193 6 K C 0.239 176.841 176.600 0.004 0.000 1.030 6 K CA 0.175 56.461 56.287 -0.001 0.000 1.026 6 K CB -0.013 32.486 32.500 -0.002 0.000 0.809 6 K HN 0.445 nan 8.250 nan 0.000 0.504 7 M N 2.111 121.713 119.600 0.004 0.000 2.318 7 M HA 0.238 4.718 4.480 -0.000 0.000 0.347 7 M C -1.983 174.330 176.300 0.021 0.000 1.175 7 M CA -1.999 53.310 55.300 0.014 0.000 1.075 7 M CB 1.154 33.762 32.600 0.013 0.000 1.614 7 M HN -0.151 nan 8.290 nan 0.000 0.456 8 P HA 0.018 nan 4.420 nan 0.000 0.270 8 P C -1.661 175.673 177.300 0.057 0.000 1.227 8 P CA -0.036 63.091 63.100 0.044 0.000 0.788 8 P CB 0.251 31.987 31.700 0.061 0.000 0.926 9 Q N 0.074 119.908 119.800 0.056 0.000 2.345 9 Q HA 0.685 5.025 4.340 -0.000 0.000 0.268 9 Q C -1.301 174.766 176.000 0.112 0.000 1.054 9 Q CA -0.736 55.105 55.803 0.064 0.000 0.835 9 Q CB 1.678 30.422 28.738 0.011 0.000 1.339 9 Q HN 0.343 nan 8.270 nan 0.000 0.447 10 F N 1.562 121.498 119.950 -0.023 0.000 2.482 10 F HA 0.359 4.886 4.527 -0.000 0.000 0.331 10 F C -0.573 175.196 175.800 -0.052 0.000 1.115 10 F CA -0.905 57.081 58.000 -0.023 0.000 0.955 10 F CB 1.639 40.633 39.000 -0.010 0.000 1.136 10 F HN 0.706 nan 8.300 nan 0.000 0.452 11 N N 5.613 123.834 118.700 -0.799 0.000 2.458 11 N HA 0.358 5.097 4.740 -0.000 0.000 0.270 11 N C -1.571 173.626 175.510 -0.522 0.000 1.102 11 N CA -0.443 52.291 53.050 -0.527 0.000 0.967 11 N CB 0.689 38.933 38.487 -0.404 0.000 1.078 11 N HN 0.475 nan 8.380 nan 0.000 0.471 12 L N 3.282 124.326 121.223 -0.298 0.000 2.342 12 L HA 0.511 4.851 4.340 -0.000 0.000 0.271 12 L C -0.395 176.294 176.870 -0.301 0.000 1.008 12 L CA -0.455 54.200 54.840 -0.308 0.000 0.818 12 L CB 1.665 43.358 42.059 -0.610 0.000 1.296 12 L HN 0.524 nan 8.230 nan 0.000 0.427 13 R N 3.138 123.537 120.500 -0.169 0.000 2.631 13 R HA 0.353 4.693 4.340 -0.000 0.000 0.289 13 R C -1.657 174.828 176.300 0.308 0.000 1.303 13 R CA -0.574 55.524 56.100 -0.004 0.000 0.989 13 R CB 1.279 31.593 30.300 0.025 0.000 1.208 13 R HN 0.417 nan 8.270 nan 0.000 0.461 14 W N 1.836 123.146 121.300 0.018 0.000 2.958 14 W HA 0.523 5.183 4.660 -0.000 0.000 0.339 14 W C -2.089 174.437 176.519 0.012 0.000 1.174 14 W CA -2.513 54.843 57.345 0.019 0.000 1.064 14 W CB -0.740 28.734 29.460 0.023 0.000 1.471 14 W HN 0.220 nan 8.180 nan 0.000 0.599 15 P HA 0.306 nan 4.420 nan 0.000 0.278 15 P C 1.087 178.466 177.300 0.130 0.000 1.238 15 P CA -0.231 62.951 63.100 0.137 0.000 0.794 15 P CB 1.113 32.859 31.700 0.077 0.000 0.955 16 R N 1.428 121.980 120.500 0.086 0.000 2.143 16 R HA -0.251 4.089 4.340 -0.000 0.000 0.239 16 R C 1.657 177.999 176.300 0.070 0.000 1.126 16 R CA 2.263 58.404 56.100 0.069 0.000 0.927 16 R CB -0.514 29.813 30.300 0.045 0.000 0.860 16 R HN 0.579 nan 8.270 nan 0.000 0.433 17 E N -0.282 119.951 120.200 0.055 0.000 2.284 17 E HA -0.185 4.165 4.350 -0.000 0.000 0.200 17 E C 1.832 178.468 176.600 0.060 0.000 1.008 17 E CA 1.440 57.867 56.400 0.046 0.000 0.829 17 E CB -0.189 29.529 29.700 0.030 0.000 0.744 17 E HN 0.233 nan 8.360 nan 0.000 0.491 18 V N -0.036 119.931 119.914 0.090 0.000 2.341 18 V HA -0.121 3.999 4.120 -0.000 0.000 0.240 18 V C 2.096 178.298 176.094 0.179 0.000 1.035 18 V CA 0.855 63.227 62.300 0.121 0.000 1.033 18 V CB -0.570 31.324 31.823 0.120 0.000 0.678 18 V HN 0.111 nan 8.190 nan 0.000 0.464 19 L N 0.552 121.901 121.223 0.210 0.000 1.990 19 L HA -0.267 4.073 4.340 -0.000 0.000 0.213 19 L C 2.242 179.172 176.870 0.098 0.000 1.072 19 L CA 2.435 57.372 54.840 0.161 0.000 0.755 19 L CB -0.793 41.323 42.059 0.095 0.000 0.889 19 L HN 0.352 nan 8.230 nan 0.000 0.432 20 D N -0.653 119.793 120.400 0.076 0.000 2.127 20 D HA -0.277 4.362 4.640 -0.000 0.000 0.190 20 D C 2.274 178.605 176.300 0.052 0.000 1.000 20 D CA 1.536 55.567 54.000 0.052 0.000 0.839 20 D CB -0.173 40.653 40.800 0.043 0.000 0.955 20 D HN 0.240 nan 8.370 nan 0.000 0.446 21 L N -0.215 121.044 121.223 0.060 0.000 2.012 21 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 21 L C 2.227 179.133 176.870 0.061 0.000 1.073 21 L CA 0.985 55.856 54.840 0.052 0.000 0.748 21 L CB -0.142 41.946 42.059 0.048 0.000 0.891 21 L HN 0.035 nan 8.230 nan 0.000 0.431 22 V N -0.194 119.773 119.914 0.089 0.000 2.392 22 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 22 V C 2.590 178.722 176.094 0.063 0.000 1.059 22 V CA 1.919 64.276 62.300 0.096 0.000 1.051 22 V CB -0.930 30.986 31.823 0.156 0.000 0.658 22 V HN 0.457 nan 8.190 nan 0.000 0.455 23 R N 0.370 120.901 120.500 0.052 0.000 2.075 23 R HA -0.152 4.188 4.340 -0.000 0.000 0.230 23 R C 2.505 178.822 176.300 0.028 0.000 1.140 23 R CA 1.568 57.687 56.100 0.032 0.000 0.928 23 R CB -0.636 29.679 30.300 0.024 0.000 0.834 23 R HN 0.363 nan 8.270 nan 0.000 0.429 24 K N 1.441 121.857 120.400 0.028 0.000 2.032 24 K HA -0.202 4.118 4.320 -0.000 0.000 0.218 24 K C 1.983 178.596 176.600 0.022 0.000 1.054 24 K CA 2.068 58.368 56.287 0.022 0.000 0.941 24 K CB -0.610 31.904 32.500 0.022 0.000 0.720 24 K HN 0.070 nan 8.250 nan 0.000 0.449 25 V N 1.515 121.446 119.914 0.027 0.000 2.287 25 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 25 V C 2.706 178.815 176.094 0.025 0.000 1.053 25 V CA 2.153 64.469 62.300 0.026 0.000 1.027 25 V CB -0.952 30.890 31.823 0.031 0.000 0.646 25 V HN 0.561 nan 8.190 nan 0.000 0.447 26 A N -0.363 122.474 122.820 0.028 0.000 1.865 26 A HA -0.289 4.030 4.320 -0.000 0.000 0.217 26 A C 2.170 179.764 177.584 0.017 0.000 1.191 26 A CA 2.206 54.258 52.037 0.024 0.000 0.623 26 A CB -0.642 18.373 19.000 0.025 0.000 0.826 26 A HN 0.550 nan 8.150 nan 0.000 0.444 27 E N 0.204 120.412 120.200 0.015 0.000 2.033 27 E HA -0.197 4.153 4.350 -0.000 0.000 0.199 27 E C 1.514 178.120 176.600 0.010 0.000 1.011 27 E CA 1.408 57.814 56.400 0.010 0.000 0.815 27 E CB -0.191 29.515 29.700 0.009 0.000 0.755 27 E HN 0.602 nan 8.360 nan 0.000 0.451 28 E N -0.214 119.993 120.200 0.012 0.000 2.888 28 E HA -0.064 4.286 4.350 -0.000 0.000 0.271 28 E C -0.099 176.508 176.600 0.012 0.000 1.527 28 E CA 0.213 56.620 56.400 0.011 0.000 1.700 28 E CB -0.660 29.047 29.700 0.012 0.000 1.410 28 E HN 0.300 nan 8.360 nan 0.000 0.445 29 N N -0.763 117.944 118.700 0.012 0.000 2.152 29 N HA 0.003 4.743 4.740 -0.000 0.000 0.309 29 N C -0.111 175.406 175.510 0.010 0.000 1.006 29 N CA 0.432 53.490 53.050 0.013 0.000 0.678 29 N CB 0.824 39.322 38.487 0.017 0.000 2.012 29 N HN 0.230 nan 8.380 nan 0.000 0.795 30 G N 2.291 111.096 108.800 0.009 0.000 2.623 30 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.281 30 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.281 30 G C -0.549 174.354 174.900 0.004 0.000 1.087 30 G CA 0.318 45.421 45.100 0.005 0.000 1.244 30 G HN 0.347 nan 8.290 nan 0.000 0.544 31 R N -0.516 119.986 120.500 0.004 0.000 2.709 31 R HA 0.542 4.882 4.340 -0.000 0.000 0.270 31 R C 0.364 176.664 176.300 -0.001 0.000 1.038 31 R CA -0.242 55.859 56.100 0.002 0.000 0.872 31 R CB 1.030 31.336 30.300 0.010 0.000 1.259 31 R HN 0.826 nan 8.270 nan 0.000 0.473 32 S N 0.161 115.855 115.700 -0.009 0.000 2.576 32 S HA 0.096 4.565 4.470 -0.000 0.000 0.276 32 S C 1.254 175.854 174.600 -0.001 0.000 1.339 32 S CA -0.830 57.363 58.200 -0.012 0.000 1.039 32 S CB 1.476 64.660 63.200 -0.025 0.000 0.902 32 S HN 0.368 nan 8.310 nan 0.000 0.516 33 V N 2.617 122.531 119.914 -0.001 0.000 2.392 33 V HA -0.221 3.898 4.120 -0.000 0.000 0.249 33 V C 2.638 178.741 176.094 0.014 0.000 1.059 33 V CA 2.382 64.688 62.300 0.010 0.000 1.051 33 V CB -1.557 30.266 31.823 -0.000 0.000 0.658 33 V HN 1.004 nan 8.190 nan 0.000 0.455 34 N N 0.112 118.809 118.700 -0.004 0.000 2.036 34 N HA -0.244 4.496 4.740 -0.000 0.000 0.199 34 N C 1.984 177.516 175.510 0.038 0.000 1.036 34 N CA 2.374 55.424 53.050 0.001 0.000 0.870 34 N CB -0.280 38.190 38.487 -0.029 0.000 1.055 34 N HN 0.380 nan 8.380 nan 0.000 0.436 35 S N -0.444 115.260 115.700 0.007 0.000 2.368 35 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 35 S C 1.722 176.387 174.600 0.108 0.000 1.030 35 S CA 1.138 59.354 58.200 0.027 0.000 0.999 35 S CB -0.453 62.727 63.200 -0.034 0.000 0.844 35 S HN 0.430 nan 8.310 nan 0.000 0.459 36 E N 1.481 121.725 120.200 0.073 0.000 2.070 36 E HA -0.139 4.210 4.350 -0.000 0.000 0.197 36 E C 1.764 178.423 176.600 0.099 0.000 1.004 36 E CA 1.345 57.791 56.400 0.077 0.000 0.805 36 E CB -0.391 29.344 29.700 0.059 0.000 0.744 36 E HN 0.537 nan 8.360 nan 0.000 0.451 37 I N -0.335 120.303 120.570 0.113 0.000 2.179 37 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 37 I C 2.233 178.417 176.117 0.113 0.000 1.088 37 I CA 1.550 62.928 61.300 0.131 0.000 1.357 37 I CB -0.469 37.614 38.000 0.138 0.000 1.051 37 I HN 0.239 nan 8.210 nan 0.000 0.409 38 Y N 2.064 122.360 120.300 -0.008 0.000 2.128 38 Y HA -0.380 4.170 4.550 -0.000 0.000 0.284 38 Y C 2.825 178.698 175.900 -0.045 0.000 1.154 38 Y CA 2.215 60.294 58.100 -0.035 0.000 1.149 38 Y CB -0.295 38.149 38.460 -0.026 0.000 0.976 38 Y HN 0.278 nan 8.280 nan 0.000 0.505 39 Q N 0.077 120.037 119.800 0.267 0.000 2.061 39 Q HA -0.226 4.113 4.340 -0.000 0.000 0.204 39 Q C 2.231 178.214 176.000 -0.029 0.000 0.984 39 Q CA 1.706 57.589 55.803 0.133 0.000 0.846 39 Q CB -0.606 28.220 28.738 0.145 0.000 0.902 39 Q HN 0.415 nan 8.270 nan 0.000 0.421 40 R N 0.713 121.206 120.500 -0.012 0.000 2.097 40 R HA -0.152 4.188 4.340 -0.000 0.000 0.236 40 R C 2.470 178.692 176.300 -0.130 0.000 1.135 40 R CA 1.906 57.980 56.100 -0.043 0.000 0.934 40 R CB -0.803 29.492 30.300 -0.007 0.000 0.846 40 R HN 0.131 nan 8.270 nan 0.000 0.431 41 V N 0.958 120.751 119.914 -0.202 0.000 2.317 41 V HA -0.353 3.767 4.120 -0.000 0.000 0.251 41 V C 2.392 178.177 176.094 -0.514 0.000 1.065 41 V CA 1.763 63.829 62.300 -0.390 0.000 1.049 41 V CB -0.417 31.139 31.823 -0.446 0.000 0.651 41 V HN 0.338 nan 8.190 nan 0.000 0.450 42 M N -0.723 118.620 119.600 -0.428 0.000 2.080 42 M HA -0.131 4.349 4.480 -0.000 0.000 0.260 42 M C 2.184 178.431 176.300 -0.088 0.000 1.068 42 M CA 1.628 56.749 55.300 -0.298 0.000 1.109 42 M CB -1.260 31.164 32.600 -0.293 0.000 1.342 42 M HN 0.353 nan 8.290 nan 0.000 0.405 43 E N 0.029 120.188 120.200 -0.070 0.000 2.274 43 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 43 E C 2.048 178.662 176.600 0.025 0.000 0.996 43 E CA 1.252 57.649 56.400 -0.005 0.000 0.840 43 E CB -0.451 29.248 29.700 -0.002 0.000 0.772 43 E HN 0.604 nan 8.360 nan 0.000 0.491 44 S N -0.120 115.582 115.700 0.003 0.000 2.428 44 S HA -0.043 4.427 4.470 -0.000 0.000 0.230 44 S C 1.796 176.540 174.600 0.239 0.000 1.014 44 S CA 0.339 58.577 58.200 0.064 0.000 0.957 44 S CB -0.245 62.958 63.200 0.004 0.000 0.784 44 S HN 0.021 nan 8.310 nan 0.000 0.499 45 F N 2.575 122.492 119.950 -0.055 0.000 2.179 45 F HA 0.312 4.839 4.527 -0.000 0.000 0.292 45 F C 2.222 177.997 175.800 -0.042 0.000 1.089 45 F CA 0.284 58.252 58.000 -0.054 0.000 1.295 45 F CB -0.547 38.408 39.000 -0.075 0.000 1.041 45 F HN 0.091 nan 8.300 nan 0.000 0.487 46 K N 0.763 121.267 120.400 0.172 0.000 2.360 46 K HA -0.146 4.174 4.320 -0.000 0.000 0.201 46 K C 0.970 177.596 176.600 0.044 0.000 1.046 46 K CA 0.763 57.096 56.287 0.077 0.000 0.940 46 K CB -0.628 31.906 32.500 0.056 0.000 0.748 46 K HN 0.289 nan 8.250 nan 0.000 0.465 47 K N 1.232 121.664 120.400 0.054 0.000 2.968 47 K HA 0.035 4.355 4.320 -0.000 0.000 0.249 47 K C 1.082 177.688 176.600 0.011 0.000 1.062 47 K CA 0.567 56.871 56.287 0.029 0.000 1.215 47 K CB 0.155 32.674 32.500 0.032 0.000 1.097 47 K HN 0.352 nan 8.250 nan 0.000 0.462 48 E N -1.095 119.100 120.200 -0.008 0.000 1.966 48 E HA 0.065 4.414 4.350 -0.000 0.000 0.264 48 E C 0.961 177.520 176.600 -0.067 0.000 1.066 48 E CA 0.372 56.745 56.400 -0.045 0.000 1.866 48 E CB -0.851 28.806 29.700 -0.071 0.000 3.448 48 E HN 0.203 nan 8.360 nan 0.000 1.014 49 G N -0.159 108.583 108.800 -0.096 0.000 2.231 49 G HA2 -0.135 3.824 3.960 -0.000 0.000 0.206 49 G HA3 -0.135 3.824 3.960 -0.000 0.000 0.206 49 G C 0.853 175.628 174.900 -0.209 0.000 0.996 49 G CA 0.701 45.739 45.100 -0.102 0.000 0.645 49 G HN 0.767 nan 8.290 nan 0.000 0.498 50 R N 0.000 120.312 120.500 -0.314 0.000 0.000 50 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 50 R CA 0.000 55.843 56.100 -0.428 0.000 0.000 50 R CB 0.000 29.755 30.300 -0.909 0.000 0.000 50 R HN 0.000 nan 8.270 nan 0.000 0.000